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 2hzs_1_E DATA FIRST_RESID 2 DATA SEQUENCE GKSAVIFVER ATPATLTELK DALSNSILSV RDPWSIDFRT YRCSIKNLPA DATA SEQUENCE DVSKLMYSIT FHHHGRQTVL IKDNSAMVTT AAAADIPPAL VFNGSSTGVP DATA SEQUENCE ESIDTILSSK LSNIWMQRQL IKGDAGETLI LDGLTVRLVN LFSSTGFKGL DATA SEQUENCE LIELQADEAG EFETKIAGIE GHLAEIRAKE YKTSSDSLXX XXXNEICDLA DATA SEQUENCE YQYVRALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.763 174.900 -0.228 0.000 0.946 2 G CA 0.000 45.009 45.100 -0.151 0.000 0.502 3 K N -0.292 119.873 120.400 -0.392 0.000 2.352 3 K HA 0.881 5.201 4.320 0.001 0.000 0.240 3 K C -0.281 175.927 176.600 -0.653 0.000 1.017 3 K CA -0.773 55.145 56.287 -0.615 0.000 0.851 3 K CB 2.255 34.112 32.500 -1.072 0.000 1.261 3 K HN 0.906 nan 8.250 nan 0.000 0.451 4 S N -0.685 114.721 115.700 -0.489 0.000 2.588 4 S HA 0.851 5.322 4.470 0.001 0.000 0.269 4 S C -1.714 172.960 174.600 0.123 0.000 1.157 4 S CA -0.966 57.155 58.200 -0.131 0.000 0.824 4 S CB 1.969 65.144 63.200 -0.042 0.000 1.126 4 S HN 0.737 nan 8.310 nan 0.000 0.464 5 A N 0.613 123.568 122.820 0.224 0.000 2.589 5 A HA 0.750 5.071 4.320 0.001 0.000 0.296 5 A C -1.558 176.054 177.584 0.047 0.000 1.062 5 A CA -0.717 51.424 52.037 0.174 0.000 0.686 5 A CB 1.540 20.691 19.000 0.252 0.000 1.282 5 A HN 1.366 nan 8.150 nan 0.000 0.404 6 V N 2.227 122.118 119.914 -0.038 0.000 2.487 6 V HA 0.545 4.666 4.120 0.001 0.000 0.298 6 V C -0.959 175.074 176.094 -0.101 0.000 1.028 6 V CA -0.279 61.930 62.300 -0.152 0.000 0.860 6 V CB 1.375 32.980 31.823 -0.364 0.000 0.991 6 V HN 0.686 nan 8.190 nan 0.000 0.427 7 I N 5.504 126.022 120.570 -0.087 0.000 2.406 7 I HA 0.452 4.623 4.170 0.001 0.000 0.290 7 I C -0.802 175.327 176.117 0.019 0.000 0.999 7 I CA -0.230 61.031 61.300 -0.066 0.000 1.124 7 I CB 1.551 39.447 38.000 -0.173 0.000 1.289 7 I HN 0.535 nan 8.210 nan 0.000 0.441 8 F N 7.722 127.601 119.950 -0.118 0.000 2.402 8 F HA 0.555 5.083 4.527 0.001 0.000 0.355 8 F C -0.523 175.253 175.800 -0.041 0.000 1.123 8 F CA -1.203 56.733 58.000 -0.108 0.000 1.021 8 F CB 1.127 40.043 39.000 -0.141 0.000 1.160 8 F HN 0.091 nan 8.300 nan 0.000 0.451 9 V N 7.680 127.324 119.914 -0.449 0.000 2.313 9 V HA 0.080 4.200 4.120 0.001 0.000 0.252 9 V C 1.061 176.690 176.094 -0.774 0.000 1.112 9 V CA -0.106 61.943 62.300 -0.418 0.000 0.984 9 V CB 0.377 32.101 31.823 -0.166 0.000 1.157 9 V HN 0.866 nan 8.190 nan 0.000 0.493 10 E N 4.659 124.357 120.200 -0.836 0.000 2.012 10 E HA -0.142 4.208 4.350 0.001 0.000 0.197 10 E C 1.138 177.563 176.600 -0.291 0.000 1.007 10 E CA 1.357 57.345 56.400 -0.687 0.000 0.816 10 E CB 0.172 29.654 29.700 -0.364 0.000 0.762 10 E HN 0.494 nan 8.360 nan 0.000 0.451 11 R N 0.832 121.233 120.500 -0.164 0.000 2.309 11 R HA 0.510 4.850 4.340 0.001 0.000 0.331 11 R C -0.611 175.674 176.300 -0.025 0.000 1.116 11 R CA 0.471 56.534 56.100 -0.063 0.000 0.970 11 R CB 0.142 30.414 30.300 -0.046 0.000 1.024 11 R HN 0.268 nan 8.270 nan 0.000 0.472 12 A N 1.365 124.209 122.820 0.040 0.000 2.515 12 A HA 0.598 4.918 4.320 0.001 0.000 0.292 12 A C -0.642 177.007 177.584 0.108 0.000 1.065 12 A CA -0.651 51.434 52.037 0.080 0.000 0.641 12 A CB 1.540 20.600 19.000 0.100 0.000 1.306 12 A HN 0.542 nan 8.150 nan 0.000 0.441 13 T N -2.525 111.989 114.554 -0.067 0.000 2.901 13 T HA 0.705 5.056 4.350 0.001 0.000 0.293 13 T C -2.560 171.780 174.700 -0.600 0.000 1.084 13 T CA -1.645 60.208 62.100 -0.413 0.000 1.008 13 T CB 1.581 70.309 68.868 -0.233 0.000 1.170 13 T HN 0.176 nan 8.240 nan 0.000 0.509 14 P HA -0.065 nan 4.420 nan 0.000 0.219 14 P C 1.354 178.560 177.300 -0.156 0.000 1.144 14 P CA 1.422 64.231 63.100 -0.485 0.000 0.806 14 P CB -0.175 31.350 31.700 -0.292 0.000 0.771 15 A N -1.452 121.282 122.820 -0.144 0.000 1.975 15 A HA -0.081 4.240 4.320 0.001 0.000 0.215 15 A C 2.110 179.677 177.584 -0.028 0.000 1.170 15 A CA 1.627 53.627 52.037 -0.061 0.000 0.656 15 A CB -1.626 17.339 19.000 -0.058 0.000 0.821 15 A HN 0.124 nan 8.150 nan 0.000 0.449 16 T N 0.747 115.283 114.554 -0.030 0.000 2.721 16 T HA -0.245 4.105 4.350 0.001 0.000 0.268 16 T C 1.788 176.505 174.700 0.028 0.000 1.038 16 T CA 1.553 63.657 62.100 0.007 0.000 1.145 16 T CB -0.555 68.329 68.868 0.026 0.000 0.858 16 T HN 0.440 nan 8.240 nan 0.000 0.459 17 L N 0.580 121.833 121.223 0.049 0.000 1.971 17 L HA -0.224 4.117 4.340 0.001 0.000 0.215 17 L C 2.596 179.491 176.870 0.043 0.000 1.072 17 L CA 1.895 56.775 54.840 0.066 0.000 0.758 17 L CB -0.834 41.283 42.059 0.096 0.000 0.889 17 L HN 0.273 nan 8.230 nan 0.000 0.433 18 T N -0.531 114.042 114.554 0.031 0.000 2.746 18 T HA -0.210 4.141 4.350 0.001 0.000 0.267 18 T C 1.595 176.301 174.700 0.009 0.000 1.039 18 T CA 1.688 63.800 62.100 0.020 0.000 1.142 18 T CB -0.311 68.565 68.868 0.013 0.000 0.866 18 T HN 0.469 nan 8.240 nan 0.000 0.444 19 E N 0.619 120.824 120.200 0.007 0.000 2.097 19 E HA -0.155 4.196 4.350 0.001 0.000 0.196 19 E C 2.098 178.699 176.600 0.003 0.000 1.000 19 E CA 1.016 57.419 56.400 0.005 0.000 0.804 19 E CB -0.275 29.429 29.700 0.006 0.000 0.740 19 E HN 0.244 nan 8.360 nan 0.000 0.454 20 L N 1.402 122.628 121.223 0.005 0.000 2.240 20 L HA -0.087 4.254 4.340 0.001 0.000 0.211 20 L C 2.147 178.999 176.870 -0.030 0.000 1.106 20 L CA 1.608 56.444 54.840 -0.006 0.000 0.793 20 L CB -0.192 41.869 42.059 0.003 0.000 0.927 20 L HN -0.097 nan 8.230 nan 0.000 0.446 21 K N -0.693 119.701 120.400 -0.011 0.000 2.097 21 K HA -0.179 4.141 4.320 0.001 0.000 0.206 21 K C 1.400 177.979 176.600 -0.035 0.000 1.049 21 K CA 1.814 58.094 56.287 -0.013 0.000 0.933 21 K CB -0.065 32.442 32.500 0.012 0.000 0.717 21 K HN 0.416 nan 8.250 nan 0.000 0.442 22 D N 0.256 120.638 120.400 -0.029 0.000 2.162 22 D HA -0.046 4.594 4.640 0.001 0.000 0.205 22 D C 1.741 178.007 176.300 -0.056 0.000 0.964 22 D CA 1.015 54.996 54.000 -0.032 0.000 0.847 22 D CB -0.136 40.655 40.800 -0.015 0.000 0.988 22 D HN 0.302 nan 8.370 nan 0.000 0.480 23 A N 0.632 123.416 122.820 -0.060 0.000 2.194 23 A HA -0.103 4.218 4.320 0.001 0.000 0.220 23 A C 1.927 179.359 177.584 -0.254 0.000 1.162 23 A CA 0.873 52.866 52.037 -0.073 0.000 0.674 23 A CB -0.543 18.452 19.000 -0.009 0.000 0.789 23 A HN 0.242 nan 8.150 nan 0.000 0.470 24 L N -1.631 119.446 121.223 -0.244 0.000 2.808 24 L HA 0.130 4.471 4.340 0.001 0.000 0.246 24 L C 2.133 178.921 176.870 -0.138 0.000 1.153 24 L CA 0.462 55.127 54.840 -0.291 0.000 0.956 24 L CB 0.083 41.991 42.059 -0.252 0.000 1.270 24 L HN 0.353 nan 8.230 nan 0.000 0.528 25 S N 1.047 116.693 115.700 -0.090 0.000 2.380 25 S HA -0.299 4.172 4.470 0.001 0.000 0.229 25 S C 1.663 176.241 174.600 -0.038 0.000 1.043 25 S CA 2.515 60.686 58.200 -0.047 0.000 1.038 25 S CB -0.193 62.989 63.200 -0.030 0.000 0.872 25 S HN 0.650 nan 8.310 nan 0.000 0.456 26 N N -0.532 118.145 118.700 -0.039 0.000 2.207 26 N HA 0.024 4.765 4.740 0.001 0.000 0.182 26 N C -0.052 175.443 175.510 -0.025 0.000 1.020 26 N CA 0.786 53.823 53.050 -0.021 0.000 0.858 26 N CB 0.025 38.508 38.487 -0.006 0.000 0.991 26 N HN 0.233 nan 8.380 nan 0.000 0.427 27 S N 1.559 117.231 115.700 -0.047 0.000 4.183 27 S HA 0.276 4.747 4.470 0.001 0.000 0.195 27 S C -0.411 174.163 174.600 -0.044 0.000 1.421 27 S CA 0.067 58.242 58.200 -0.042 0.000 0.920 27 S CB -0.303 62.864 63.200 -0.054 0.000 1.525 27 S HN 0.217 nan 8.310 nan 0.000 0.447 28 I N 1.141 121.695 120.570 -0.027 0.000 3.095 28 I HA 0.387 4.557 4.170 0.001 0.000 0.310 28 I C 0.008 176.120 176.117 -0.008 0.000 1.196 28 I CA -0.605 60.684 61.300 -0.019 0.000 0.985 28 I CB 2.160 40.150 38.000 -0.017 0.000 1.250 28 I HN 0.274 nan 8.210 nan 0.000 0.446 29 L N 2.311 123.532 121.223 -0.004 0.000 2.603 29 L HA 0.355 4.695 4.340 0.001 0.000 0.189 29 L C 0.212 177.084 176.870 0.002 0.000 1.082 29 L CA 0.736 55.575 54.840 -0.000 0.000 0.921 29 L CB 0.491 42.550 42.059 0.000 0.000 1.694 29 L HN 0.822 nan 8.230 nan 0.000 0.491 30 S N -1.500 114.202 115.700 0.004 0.000 2.625 30 S HA 0.789 5.259 4.470 0.001 0.000 0.271 30 S C -1.311 173.297 174.600 0.013 0.000 1.161 30 S CA -0.523 57.682 58.200 0.008 0.000 0.820 30 S CB 1.800 65.005 63.200 0.008 0.000 1.137 30 S HN -0.034 nan 8.310 nan 0.000 0.470 31 V N 1.419 121.344 119.914 0.019 0.000 2.482 31 V HA 0.561 4.682 4.120 0.001 0.000 0.295 31 V C 0.285 176.400 176.094 0.035 0.000 1.026 31 V CA -0.635 61.683 62.300 0.030 0.000 0.856 31 V CB 1.337 33.182 31.823 0.036 0.000 1.001 31 V HN 0.949 nan 8.190 nan 0.000 0.424 32 R N 2.050 122.572 120.500 0.037 0.000 2.517 32 R HA 0.316 4.657 4.340 0.001 0.000 0.250 32 R C -0.191 176.151 176.300 0.070 0.000 1.213 32 R CA -0.775 55.351 56.100 0.043 0.000 1.146 32 R CB 0.559 30.873 30.300 0.024 0.000 1.279 32 R HN 0.696 nan 8.270 nan 0.000 0.597 33 D N 1.491 121.943 120.400 0.085 0.000 2.449 33 D HA 0.065 4.706 4.640 0.001 0.000 0.236 33 D C -2.090 174.301 176.300 0.152 0.000 1.149 33 D CA -0.516 53.550 54.000 0.109 0.000 0.878 33 D CB 0.529 41.406 40.800 0.128 0.000 1.198 33 D HN 0.294 nan 8.370 nan 0.000 0.446 34 P HA 0.066 nan 4.420 nan 0.000 0.269 34 P C -0.287 177.174 177.300 0.267 0.000 1.215 34 P CA -0.241 62.976 63.100 0.195 0.000 0.780 34 P CB 0.406 32.159 31.700 0.089 0.000 0.898 35 W N 0.354 121.683 121.300 0.049 0.000 2.894 35 W HA 0.797 5.457 4.660 0.001 0.000 0.345 35 W C -1.107 175.496 176.519 0.140 0.000 1.152 35 W CA -1.097 56.294 57.345 0.077 0.000 1.089 35 W CB 0.572 30.037 29.460 0.009 0.000 1.454 35 W HN 0.277 nan 8.180 nan 0.000 0.589 36 S N 0.784 116.619 115.700 0.225 0.000 2.651 36 S HA 0.833 5.303 4.470 0.001 0.000 0.279 36 S C -1.537 173.265 174.600 0.336 0.000 1.148 36 S CA -0.802 57.392 58.200 -0.009 0.000 0.837 36 S CB 1.660 64.784 63.200 -0.127 0.000 1.138 36 S HN 0.597 nan 8.310 nan 0.000 0.478 37 I N 1.727 122.406 120.570 0.181 0.000 2.752 37 I HA 0.358 4.528 4.170 0.001 0.000 0.290 37 I C -2.135 174.034 176.117 0.085 0.000 1.507 37 I CA -0.489 60.923 61.300 0.187 0.000 1.038 37 I CB 1.929 40.028 38.000 0.164 0.000 1.390 37 I HN 0.587 nan 8.210 nan 0.000 0.435 38 D N 6.917 127.325 120.400 0.013 0.000 2.256 38 D HA 0.402 5.042 4.640 0.001 0.000 0.246 38 D C -1.419 174.861 176.300 -0.033 0.000 1.042 38 D CA 0.132 54.142 54.000 0.016 0.000 0.841 38 D CB 2.548 43.362 40.800 0.023 0.000 1.223 38 D HN 0.307 nan 8.370 nan 0.000 0.470 39 F N 2.148 122.033 119.950 -0.108 0.000 2.500 39 F HA 0.368 4.896 4.527 0.001 0.000 0.349 39 F C -0.276 175.486 175.800 -0.063 0.000 1.127 39 F CA -0.641 57.297 58.000 -0.103 0.000 0.998 39 F CB 0.892 39.839 39.000 -0.088 0.000 1.237 39 F HN 0.048 nan 8.300 nan 0.000 0.439 40 R N 2.775 123.063 120.500 -0.353 0.000 2.604 40 R HA 0.660 5.001 4.340 0.001 0.000 0.287 40 R C -0.914 175.191 176.300 -0.326 0.000 0.970 40 R CA -0.734 55.198 56.100 -0.281 0.000 0.946 40 R CB 2.106 32.224 30.300 -0.303 0.000 1.127 40 R HN 0.546 nan 8.270 nan 0.000 0.473 41 T N 2.574 116.965 114.554 -0.272 0.000 2.840 41 T HA 0.396 4.746 4.350 0.001 0.000 0.287 41 T C -1.385 173.114 174.700 -0.336 0.000 0.991 41 T CA -0.481 61.496 62.100 -0.206 0.000 0.964 41 T CB 0.512 69.406 68.868 0.045 0.000 0.954 41 T HN 0.291 nan 8.240 nan 0.000 0.438 42 Y N 1.597 121.802 120.300 -0.159 0.000 2.446 42 Y HA 0.629 5.179 4.550 0.001 0.000 0.338 42 Y C 0.578 176.543 175.900 0.108 0.000 1.055 42 Y CA -1.117 56.990 58.100 0.011 0.000 1.101 42 Y CB 1.546 40.016 38.460 0.018 0.000 1.221 42 Y HN 0.353 nan 8.280 nan 0.000 0.460 43 R N 2.115 122.807 120.500 0.320 0.000 2.480 43 R HA 0.500 4.841 4.340 0.001 0.000 0.306 43 R C -1.267 175.092 176.300 0.098 0.000 0.958 43 R CA -0.601 55.611 56.100 0.186 0.000 0.861 43 R CB 1.062 31.407 30.300 0.075 0.000 1.171 43 R HN 0.901 nan 8.270 nan 0.000 0.445 44 C N 2.924 122.160 119.300 -0.107 0.000 2.648 44 C HA 0.150 4.611 4.460 0.001 0.000 0.419 44 C C 1.218 176.009 174.990 -0.331 0.000 1.352 44 C CA 0.031 58.693 59.018 -0.593 0.000 1.816 44 C CB 0.258 27.567 27.740 -0.719 0.000 2.598 44 C HN 0.928 nan 8.230 nan 0.000 0.598 45 S N 5.028 120.516 115.700 -0.354 0.000 2.605 45 S HA 0.186 4.657 4.470 0.001 0.000 0.217 45 S C 0.584 175.071 174.600 -0.188 0.000 0.958 45 S CA -0.232 57.847 58.200 -0.201 0.000 0.919 45 S CB -0.352 62.758 63.200 -0.151 0.000 0.780 45 S HN 0.660 nan 8.310 nan 0.000 0.507 46 I N 2.304 122.729 120.570 -0.242 0.000 2.779 46 I HA 0.128 4.299 4.170 0.001 0.000 0.285 46 I C 1.141 177.188 176.117 -0.116 0.000 1.134 46 I CA 0.434 61.628 61.300 -0.176 0.000 1.398 46 I CB 0.497 38.380 38.000 -0.194 0.000 1.404 46 I HN 0.155 nan 8.210 nan 0.000 0.587 47 K N 2.577 122.927 120.400 -0.083 0.000 2.391 47 K HA 0.135 4.456 4.320 0.001 0.000 0.197 47 K C 0.680 177.253 176.600 -0.044 0.000 1.087 47 K CA 0.272 56.525 56.287 -0.057 0.000 1.012 47 K CB 0.179 32.652 32.500 -0.046 0.000 0.925 47 K HN 0.483 nan 8.250 nan 0.000 0.547 48 N N 1.081 119.753 118.700 -0.047 0.000 2.280 48 N HA 0.106 4.847 4.740 0.001 0.000 0.192 48 N C -0.261 175.232 175.510 -0.029 0.000 1.109 48 N CA -0.101 52.929 53.050 -0.033 0.000 0.855 48 N CB 0.071 38.540 38.487 -0.030 0.000 0.974 48 N HN -0.008 nan 8.380 nan 0.000 0.482 49 L N 1.719 122.920 121.223 -0.038 0.000 2.693 49 L HA -0.057 4.283 4.340 0.001 0.000 0.292 49 L C -1.669 175.196 176.870 -0.009 0.000 1.243 49 L CA -0.700 54.125 54.840 -0.025 0.000 0.903 49 L CB -0.303 41.739 42.059 -0.028 0.000 1.160 49 L HN -0.015 nan 8.230 nan 0.000 0.496 50 P HA 0.081 nan 4.420 nan 0.000 0.271 50 P C -0.618 176.689 177.300 0.012 0.000 1.233 50 P CA -0.399 62.704 63.100 0.006 0.000 0.789 50 P CB 0.545 32.251 31.700 0.009 0.000 0.951 51 A N 1.540 124.368 122.820 0.013 0.000 2.488 51 A HA 0.260 4.581 4.320 0.001 0.000 0.249 51 A C 0.241 177.839 177.584 0.024 0.000 1.083 51 A CA 0.287 52.334 52.037 0.017 0.000 0.768 51 A CB -0.965 18.044 19.000 0.015 0.000 1.017 51 A HN 0.711 nan 8.150 nan 0.000 0.496 52 D N -0.626 119.792 120.400 0.030 0.000 3.027 52 D HA -0.113 4.527 4.640 0.001 0.000 0.219 52 D C -0.738 175.589 176.300 0.045 0.000 1.110 52 D CA 1.346 55.369 54.000 0.038 0.000 0.841 52 D CB -1.613 39.207 40.800 0.034 0.000 1.096 52 D HN 0.429 nan 8.370 nan 0.000 0.435 53 V N 0.692 120.634 119.914 0.047 0.000 2.488 53 V HA 0.453 4.573 4.120 0.001 0.000 0.293 53 V C 0.426 176.559 176.094 0.065 0.000 1.027 53 V CA -0.711 61.623 62.300 0.056 0.000 0.862 53 V CB 1.911 33.760 31.823 0.044 0.000 1.008 53 V HN 0.201 nan 8.190 nan 0.000 0.428 54 S N 3.619 119.373 115.700 0.090 0.000 2.580 54 S HA 0.190 4.661 4.470 0.001 0.000 0.266 54 S C 1.017 175.676 174.600 0.099 0.000 1.354 54 S CA 0.069 58.330 58.200 0.101 0.000 1.008 54 S CB 0.595 63.876 63.200 0.134 0.000 0.898 54 S HN 0.753 nan 8.310 nan 0.000 0.555 55 K N 1.481 121.930 120.400 0.082 0.000 2.358 55 K HA 0.294 4.614 4.320 0.001 0.000 0.197 55 K C -0.431 176.247 176.600 0.130 0.000 1.025 55 K CA 0.112 56.434 56.287 0.058 0.000 1.104 55 K CB 0.136 32.645 32.500 0.014 0.000 0.855 55 K HN 0.474 nan 8.250 nan 0.000 0.531 56 L N 1.537 122.828 121.223 0.114 0.000 2.317 56 L HA 0.528 4.869 4.340 0.001 0.000 0.281 56 L C -0.555 176.263 176.870 -0.085 0.000 1.024 56 L CA -0.686 54.153 54.840 -0.003 0.000 0.810 56 L CB 1.583 43.584 42.059 -0.097 0.000 1.240 56 L HN 0.041 nan 8.230 nan 0.000 0.427 57 M N 2.815 122.271 119.600 -0.241 0.000 2.326 57 M HA 0.483 4.964 4.480 0.001 0.000 0.292 57 M C -1.918 174.088 176.300 -0.489 0.000 1.081 57 M CA -0.376 54.734 55.300 -0.317 0.000 0.919 57 M CB 2.142 34.458 32.600 -0.473 0.000 1.634 57 M HN 0.343 nan 8.290 nan 0.000 0.451 58 Y N 1.351 121.616 120.300 -0.057 0.000 2.420 58 Y HA 0.607 5.157 4.550 0.001 0.000 0.334 58 Y C 0.062 175.817 175.900 -0.241 0.000 1.094 58 Y CA -0.550 57.437 58.100 -0.189 0.000 1.126 58 Y CB 2.121 40.447 38.460 -0.224 0.000 1.217 58 Y HN 0.649 nan 8.280 nan 0.000 0.462 59 S N 3.140 118.718 115.700 -0.204 0.000 2.707 59 S HA 0.623 5.093 4.470 0.001 0.000 0.312 59 S C -1.380 173.003 174.600 -0.362 0.000 1.116 59 S CA -0.517 57.570 58.200 -0.188 0.000 1.078 59 S CB -0.237 62.971 63.200 0.014 0.000 0.997 59 S HN 0.473 nan 8.310 nan 0.000 0.477 60 I N 4.641 125.005 120.570 -0.342 0.000 2.328 60 I HA 0.307 4.477 4.170 0.001 0.000 0.287 60 I C 0.280 176.076 176.117 -0.535 0.000 1.012 60 I CA 0.036 61.044 61.300 -0.487 0.000 1.195 60 I CB 1.616 39.312 38.000 -0.507 0.000 1.350 60 I HN 0.445 nan 8.210 nan 0.000 0.464 61 T N 6.557 120.810 114.554 -0.502 0.000 2.749 61 T HA 0.535 4.886 4.350 0.001 0.000 0.287 61 T C -0.293 174.048 174.700 -0.600 0.000 0.970 61 T CA -0.202 61.631 62.100 -0.444 0.000 0.980 61 T CB 0.130 68.818 68.868 -0.300 0.000 0.924 61 T HN 0.038 nan 8.240 nan 0.000 0.456 62 F N 1.645 121.423 119.950 -0.287 0.000 2.397 62 F HA 0.350 4.878 4.527 0.001 0.000 0.331 62 F C 1.602 177.258 175.800 -0.239 0.000 1.090 62 F CA -0.805 57.056 58.000 -0.232 0.000 1.065 62 F CB 1.026 39.792 39.000 -0.390 0.000 1.184 62 F HN 0.632 nan 8.300 nan 0.000 0.499 63 H N 0.453 119.799 119.070 0.461 0.000 2.528 63 H HA 0.099 4.655 4.556 0.001 0.000 0.282 63 H C -0.024 175.580 175.328 0.461 0.000 1.097 63 H CA -0.033 56.228 56.048 0.355 0.000 1.121 63 H CB -0.080 29.831 29.762 0.249 0.000 1.590 63 H HN 0.541 nan 8.280 nan 0.000 0.553 64 H N 1.331 120.626 119.070 0.375 0.000 4.623 64 H HA 0.001 4.558 4.556 0.001 0.000 0.175 64 H C 0.357 175.924 175.328 0.399 0.000 1.307 64 H CA 0.229 56.493 56.048 0.360 0.000 1.403 64 H CB -0.924 28.951 29.762 0.187 0.000 1.652 64 H HN 0.462 nan 8.280 nan 0.000 0.855 65 H N -2.043 117.163 119.070 0.227 0.000 4.158 65 H HA -0.170 4.386 4.556 0.001 0.000 0.150 65 H C 1.123 176.521 175.328 0.116 0.000 0.823 65 H CA 1.320 57.453 56.048 0.142 0.000 1.252 65 H CB -1.056 28.767 29.762 0.102 0.000 0.889 65 H HN 0.661 nan 8.280 nan 0.000 0.437 66 G N -0.137 108.802 108.800 0.232 0.000 2.760 66 G HA2 0.467 4.428 3.960 0.001 0.000 0.285 66 G HA3 0.467 4.428 3.960 0.001 0.000 0.285 66 G C -0.624 174.341 174.900 0.108 0.000 1.496 66 G CA -0.830 44.352 45.100 0.136 0.000 1.026 66 G HN 0.248 nan 8.290 nan 0.000 0.536 67 R N 2.390 122.936 120.500 0.077 0.000 3.152 67 R HA 0.111 4.452 4.340 0.001 0.000 0.209 67 R C 0.255 176.553 176.300 -0.003 0.000 1.649 67 R CA 0.243 56.356 56.100 0.021 0.000 1.185 67 R CB -0.333 29.988 30.300 0.035 0.000 1.258 67 R HN 0.548 nan 8.270 nan 0.000 0.656 68 Q N 1.163 120.971 119.800 0.013 0.000 2.230 68 Q HA 0.265 4.605 4.340 0.001 0.000 0.253 68 Q C -0.685 175.326 176.000 0.017 0.000 0.919 68 Q CA -0.403 55.415 55.803 0.025 0.000 0.908 68 Q CB 2.305 31.072 28.738 0.048 0.000 1.245 68 Q HN 0.338 nan 8.270 nan 0.000 0.437 69 T N 1.406 115.953 114.554 -0.011 0.000 2.841 69 T HA 0.393 4.744 4.350 0.001 0.000 0.285 69 T C -0.691 173.990 174.700 -0.032 0.000 0.991 69 T CA -0.524 61.544 62.100 -0.053 0.000 0.966 69 T CB 1.285 70.100 68.868 -0.088 0.000 0.962 69 T HN 0.247 nan 8.240 nan 0.000 0.438 70 V N 4.528 124.428 119.914 -0.023 0.000 2.398 70 V HA 0.485 4.605 4.120 0.001 0.000 0.286 70 V C -0.253 175.807 176.094 -0.057 0.000 1.026 70 V CA -0.812 61.485 62.300 -0.005 0.000 0.868 70 V CB 1.378 33.252 31.823 0.085 0.000 0.982 70 V HN 0.700 nan 8.190 nan 0.000 0.443 71 L N 5.853 127.032 121.223 -0.073 0.000 2.307 71 L HA 0.588 4.928 4.340 0.001 0.000 0.282 71 L C -0.377 176.462 176.870 -0.051 0.000 1.051 71 L CA 0.129 54.904 54.840 -0.108 0.000 0.804 71 L CB 1.372 43.322 42.059 -0.183 0.000 1.197 71 L HN 0.472 nan 8.230 nan 0.000 0.431 72 I N 3.921 124.487 120.570 -0.006 0.000 2.478 72 I HA 0.442 4.612 4.170 0.001 0.000 0.287 72 I C -0.688 175.495 176.117 0.110 0.000 1.042 72 I CA -0.694 60.654 61.300 0.079 0.000 1.067 72 I CB 1.954 40.069 38.000 0.191 0.000 1.233 72 I HN 0.538 nan 8.210 nan 0.000 0.431 73 K N 6.111 126.554 120.400 0.072 0.000 2.550 73 K HA 0.225 4.545 4.320 0.001 0.000 0.252 73 K C -1.182 175.468 176.600 0.083 0.000 0.943 73 K CA -0.439 55.899 56.287 0.086 0.000 0.806 73 K CB 1.486 33.993 32.500 0.012 0.000 1.289 73 K HN 0.590 nan 8.250 nan 0.000 0.435 74 D N 3.305 123.777 120.400 0.119 0.000 2.697 74 D HA -0.189 4.451 4.640 0.001 0.000 0.235 74 D C -0.714 175.615 176.300 0.047 0.000 1.167 74 D CA 1.474 55.529 54.000 0.091 0.000 0.656 74 D CB -1.004 39.838 40.800 0.070 0.000 1.025 74 D HN 0.906 nan 8.370 nan 0.000 0.419 75 N N -1.274 117.452 118.700 0.044 0.000 2.725 75 N HA -0.221 4.519 4.740 0.001 0.000 0.249 75 N C -1.062 174.364 175.510 -0.141 0.000 1.103 75 N CA 1.631 54.623 53.050 -0.097 0.000 0.707 75 N CB -0.534 37.908 38.487 -0.075 0.000 1.043 75 N HN 0.328 nan 8.380 nan 0.000 0.553 76 S N -1.018 114.635 115.700 -0.077 0.000 2.548 76 S HA 0.895 5.365 4.470 0.001 0.000 0.286 76 S C -0.487 174.081 174.600 -0.054 0.000 1.098 76 S CA -0.250 57.907 58.200 -0.072 0.000 0.930 76 S CB 2.334 65.511 63.200 -0.039 0.000 1.070 76 S HN 0.407 nan 8.310 nan 0.000 0.480 77 A N 2.497 125.283 122.820 -0.056 0.000 2.401 77 A HA 0.886 5.206 4.320 0.001 0.000 0.310 77 A C -1.000 176.561 177.584 -0.039 0.000 1.075 77 A CA -0.659 51.356 52.037 -0.036 0.000 0.746 77 A CB 1.535 20.523 19.000 -0.021 0.000 1.277 77 A HN 0.809 nan 8.150 nan 0.000 0.425 78 M N 3.018 122.593 119.600 -0.043 0.000 2.151 78 M HA 0.487 4.967 4.480 0.001 0.000 0.290 78 M C -1.866 174.410 176.300 -0.041 0.000 0.965 78 M CA -0.536 54.734 55.300 -0.049 0.000 0.930 78 M CB 1.412 33.970 32.600 -0.070 0.000 1.560 78 M HN 0.416 nan 8.290 nan 0.000 0.438 79 V N 4.316 124.212 119.914 -0.030 0.000 2.432 79 V HA 0.552 4.672 4.120 0.001 0.000 0.275 79 V C 0.408 176.486 176.094 -0.028 0.000 1.043 79 V CA -0.212 62.076 62.300 -0.020 0.000 0.925 79 V CB 1.154 32.967 31.823 -0.017 0.000 0.985 79 V HN 0.933 nan 8.190 nan 0.000 0.466 80 T N 0.897 115.434 114.554 -0.028 0.000 2.901 80 T HA 0.748 5.099 4.350 0.001 0.000 0.293 80 T C -0.497 174.190 174.700 -0.021 0.000 1.084 80 T CA -0.682 61.399 62.100 -0.032 0.000 1.008 80 T CB 2.191 71.028 68.868 -0.051 0.000 1.170 80 T HN 0.672 nan 8.240 nan 0.000 0.509 81 T N -0.735 113.808 114.554 -0.018 0.000 2.916 81 T HA 0.664 5.014 4.350 0.001 0.000 0.305 81 T C 0.150 174.846 174.700 -0.007 0.000 1.119 81 T CA -0.089 62.006 62.100 -0.008 0.000 1.008 81 T CB 1.327 70.196 68.868 0.002 0.000 1.129 81 T HN 1.117 nan 8.240 nan 0.000 0.480 82 A N 2.198 125.018 122.820 -0.001 0.000 2.470 82 A HA 0.737 5.058 4.320 0.001 0.000 0.251 82 A C 0.942 178.534 177.584 0.013 0.000 1.245 82 A CA 0.217 52.256 52.037 0.002 0.000 0.932 82 A CB -0.089 18.912 19.000 0.002 0.000 1.037 82 A HN 1.111 nan 8.150 nan 0.000 0.522 83 A N 0.218 123.048 122.820 0.018 0.000 2.269 83 A HA 0.612 4.933 4.320 0.001 0.000 0.302 83 A C 1.361 178.958 177.584 0.021 0.000 1.266 83 A CA 0.233 52.285 52.037 0.025 0.000 0.894 83 A CB 0.223 19.244 19.000 0.035 0.000 1.147 83 A HN 1.042 nan 8.150 nan 0.000 0.537 84 A N 2.863 125.695 122.820 0.021 0.000 2.024 84 A HA 0.077 4.398 4.320 0.001 0.000 0.220 84 A C 2.222 179.819 177.584 0.022 0.000 1.164 84 A CA 2.172 54.220 52.037 0.019 0.000 0.643 84 A CB -0.533 18.478 19.000 0.018 0.000 0.806 84 A HN 1.589 nan 8.150 nan 0.000 0.451 85 A N -0.451 122.385 122.820 0.026 0.000 2.015 85 A HA -0.086 4.235 4.320 0.001 0.000 0.219 85 A C 1.422 179.022 177.584 0.026 0.000 1.163 85 A CA 1.547 53.601 52.037 0.028 0.000 0.646 85 A CB -0.285 18.735 19.000 0.034 0.000 0.806 85 A HN 0.418 nan 8.150 nan 0.000 0.448 86 D N -0.289 120.126 120.400 0.025 0.000 2.340 86 D HA 0.153 4.794 4.640 0.001 0.000 0.220 86 D C 0.259 176.568 176.300 0.015 0.000 1.039 86 D CA 0.066 54.078 54.000 0.020 0.000 0.866 86 D CB -0.049 40.763 40.800 0.020 0.000 0.913 86 D HN 0.451 nan 8.370 nan 0.000 0.523 87 I N 2.367 122.947 120.570 0.017 0.000 2.533 87 I HA 0.056 4.226 4.170 0.001 0.000 0.284 87 I C -1.967 174.161 176.117 0.019 0.000 1.109 87 I CA -1.587 59.722 61.300 0.016 0.000 1.412 87 I CB 0.240 38.250 38.000 0.018 0.000 1.396 87 I HN -0.369 nan 8.210 nan 0.000 0.543 88 P HA 0.033 nan 4.420 nan 0.000 0.261 88 P C -1.969 175.350 177.300 0.032 0.000 1.183 88 P CA -0.749 62.363 63.100 0.020 0.000 0.761 88 P CB 0.128 31.838 31.700 0.017 0.000 0.785 89 P HA -0.291 nan 4.420 nan 0.000 0.217 89 P C 1.229 178.579 177.300 0.084 0.000 1.151 89 P CA 1.986 65.115 63.100 0.048 0.000 0.849 89 P CB -0.165 31.551 31.700 0.026 0.000 0.787 90 A N -0.943 121.923 122.820 0.076 0.000 1.933 90 A HA -0.154 4.167 4.320 0.001 0.000 0.218 90 A C 2.163 179.825 177.584 0.131 0.000 1.175 90 A CA 1.316 53.427 52.037 0.123 0.000 0.628 90 A CB -1.544 17.506 19.000 0.084 0.000 0.814 90 A HN 0.143 nan 8.150 nan 0.000 0.444 91 L N -0.617 120.650 121.223 0.074 0.000 2.201 91 L HA -0.120 4.221 4.340 0.001 0.000 0.212 91 L C 2.339 179.232 176.870 0.038 0.000 1.105 91 L CA 0.665 55.532 54.840 0.045 0.000 0.775 91 L CB -0.347 41.727 42.059 0.024 0.000 0.913 91 L HN 0.252 nan 8.230 nan 0.000 0.440 92 V N -0.819 119.134 119.914 0.064 0.000 2.488 92 V HA -0.244 3.877 4.120 0.001 0.000 0.246 92 V C 2.150 178.285 176.094 0.068 0.000 1.046 92 V CA 1.346 63.679 62.300 0.054 0.000 1.053 92 V CB -0.445 31.417 31.823 0.066 0.000 0.679 92 V HN 0.340 nan 8.190 nan 0.000 0.458 93 F N 3.393 123.342 119.950 -0.001 0.000 2.102 93 F HA -0.182 4.345 4.527 0.001 0.000 0.298 93 F C 2.171 177.970 175.800 -0.002 0.000 1.105 93 F CA 1.916 59.915 58.000 -0.001 0.000 1.239 93 F CB -0.410 38.590 39.000 -0.001 0.000 0.991 93 F HN 0.422 nan 8.300 nan 0.000 0.474 94 N N -0.152 118.345 118.700 -0.338 0.000 2.383 94 N HA 0.106 4.847 4.740 0.001 0.000 0.192 94 N C 1.551 176.915 175.510 -0.244 0.000 1.141 94 N CA 0.954 53.761 53.050 -0.405 0.000 0.851 94 N CB -0.252 38.154 38.487 -0.136 0.000 0.976 94 N HN 0.474 nan 8.380 nan 0.000 0.465 95 G N -0.178 108.514 108.800 -0.180 0.000 2.179 95 G HA2 -0.347 3.614 3.960 0.001 0.000 0.260 95 G HA3 -0.347 3.614 3.960 0.001 0.000 0.260 95 G C 1.000 175.860 174.900 -0.067 0.000 0.977 95 G CA 0.539 45.571 45.100 -0.114 0.000 0.641 95 G HN 0.385 nan 8.290 nan 0.000 0.533 96 S N -0.657 115.012 115.700 -0.052 0.000 2.383 96 S HA 0.136 4.606 4.470 0.001 0.000 0.229 96 S C 1.463 176.049 174.600 -0.023 0.000 1.030 96 S CA 1.454 59.636 58.200 -0.031 0.000 1.002 96 S CB 0.011 63.201 63.200 -0.017 0.000 0.829 96 S HN 1.130 nan 8.310 nan 0.000 0.467 97 S N 0.324 116.013 115.700 -0.019 0.000 2.578 97 S HA 0.360 4.830 4.470 0.001 0.000 0.301 97 S C 1.101 175.692 174.600 -0.015 0.000 1.091 97 S CA -0.290 57.903 58.200 -0.012 0.000 1.032 97 S CB 1.574 64.773 63.200 -0.002 0.000 1.064 97 S HN 0.358 nan 8.310 nan 0.000 0.508 98 T N 0.398 114.945 114.554 -0.011 0.000 3.081 98 T HA 0.312 4.663 4.350 0.001 0.000 0.255 98 T C 1.500 176.198 174.700 -0.004 0.000 1.113 98 T CA 0.755 62.849 62.100 -0.011 0.000 1.082 98 T CB -0.386 68.477 68.868 -0.009 0.000 0.939 98 T HN 1.696 nan 8.240 nan 0.000 0.506 99 G N 0.634 109.434 108.800 0.001 0.000 2.176 99 G HA2 -0.228 3.732 3.960 0.001 0.000 0.253 99 G HA3 -0.228 3.732 3.960 0.001 0.000 0.253 99 G C 0.187 175.092 174.900 0.008 0.000 0.979 99 G CA -0.015 45.090 45.100 0.008 0.000 0.641 99 G HN 0.891 nan 8.290 nan 0.000 0.530 100 V N 2.679 122.596 119.914 0.004 0.000 2.383 100 V HA 0.411 4.532 4.120 0.001 0.000 0.261 100 V C -1.223 174.873 176.094 0.002 0.000 0.987 100 V CA -0.875 61.427 62.300 0.005 0.000 0.853 100 V CB 1.103 32.928 31.823 0.004 0.000 1.095 100 V HN 0.368 nan 8.190 nan 0.000 0.461 101 P HA 0.575 nan 4.420 nan 0.000 0.278 101 P C -0.628 176.673 177.300 0.001 0.000 1.266 101 P CA -0.250 62.849 63.100 -0.001 0.000 0.807 101 P CB 1.771 33.470 31.700 -0.001 0.000 1.094 102 E N -1.265 118.933 120.200 -0.003 0.000 2.446 102 E HA 0.441 4.791 4.350 0.001 0.000 0.267 102 E C -0.867 175.728 176.600 -0.009 0.000 0.955 102 E CA -1.067 55.331 56.400 -0.002 0.000 0.842 102 E CB 0.631 30.331 29.700 -0.000 0.000 1.504 102 E HN 0.229 nan 8.360 nan 0.000 0.438 103 S N -0.044 115.651 115.700 -0.007 0.000 2.564 103 S HA 0.045 4.516 4.470 0.001 0.000 0.278 103 S C 0.938 175.518 174.600 -0.033 0.000 1.333 103 S CA -0.496 57.693 58.200 -0.018 0.000 1.048 103 S CB 0.401 63.595 63.200 -0.009 0.000 0.900 103 S HN 0.592 nan 8.310 nan 0.000 0.505 104 I N 3.834 124.371 120.570 -0.054 0.000 2.361 104 I HA -0.114 4.057 4.170 0.001 0.000 0.251 104 I C 1.613 177.671 176.117 -0.099 0.000 1.133 104 I CA 1.762 63.009 61.300 -0.088 0.000 1.413 104 I CB -0.386 37.542 38.000 -0.119 0.000 1.073 104 I HN 0.716 nan 8.210 nan 0.000 0.424 105 D N -0.256 120.113 120.400 -0.053 0.000 2.144 105 D HA -0.138 4.503 4.640 0.001 0.000 0.200 105 D C 2.083 178.401 176.300 0.030 0.000 0.978 105 D CA 1.818 55.826 54.000 0.014 0.000 0.833 105 D CB -0.194 40.650 40.800 0.073 0.000 0.961 105 D HN 0.357 nan 8.370 nan 0.000 0.470 106 T N 1.509 116.070 114.554 0.012 0.000 2.708 106 T HA -0.085 4.265 4.350 0.001 0.000 0.266 106 T C 2.264 176.967 174.700 0.006 0.000 1.037 106 T CA 0.552 62.663 62.100 0.017 0.000 1.146 106 T CB -0.147 68.727 68.868 0.010 0.000 0.865 106 T HN 0.154 nan 8.240 nan 0.000 0.435 107 I N 0.666 121.225 120.570 -0.019 0.000 2.179 107 I HA -0.154 4.016 4.170 0.001 0.000 0.242 107 I C 2.328 178.426 176.117 -0.032 0.000 1.088 107 I CA 1.231 62.514 61.300 -0.028 0.000 1.357 107 I CB -0.418 37.554 38.000 -0.047 0.000 1.051 107 I HN 0.204 nan 8.210 nan 0.000 0.409 108 L N 0.409 121.586 121.223 -0.077 0.000 2.012 108 L HA -0.237 4.104 4.340 0.001 0.000 0.210 108 L C 2.823 179.711 176.870 0.030 0.000 1.073 108 L CA 1.981 56.755 54.840 -0.110 0.000 0.748 108 L CB -0.611 41.219 42.059 -0.383 0.000 0.891 108 L HN 0.389 nan 8.230 nan 0.000 0.431 109 S N -1.408 114.341 115.700 0.081 0.000 2.428 109 S HA -0.107 4.364 4.470 0.001 0.000 0.230 109 S C 1.963 176.606 174.600 0.072 0.000 1.014 109 S CA 0.927 59.197 58.200 0.117 0.000 0.957 109 S CB -0.190 63.082 63.200 0.120 0.000 0.784 109 S HN 0.508 nan 8.310 nan 0.000 0.499 110 S N 0.365 116.092 115.700 0.046 0.000 2.497 110 S HA 0.349 4.819 4.470 0.001 0.000 0.221 110 S C 1.572 176.188 174.600 0.027 0.000 1.037 110 S CA -0.404 57.816 58.200 0.033 0.000 0.920 110 S CB 0.039 63.253 63.200 0.023 0.000 0.800 110 S HN 0.283 nan 8.310 nan 0.000 0.505 111 K N 0.835 121.251 120.400 0.025 0.000 2.399 111 K HA 0.457 4.777 4.320 0.001 0.000 0.196 111 K C 0.840 177.461 176.600 0.035 0.000 1.103 111 K CA 0.310 56.610 56.287 0.022 0.000 0.986 111 K CB 0.274 32.780 32.500 0.010 0.000 0.952 111 K HN 0.375 nan 8.250 nan 0.000 0.541 112 L N 1.471 122.726 121.223 0.054 0.000 3.122 112 L HA 0.151 4.491 4.340 0.001 0.000 0.274 112 L C 1.353 178.298 176.870 0.125 0.000 1.222 112 L CA 0.003 54.901 54.840 0.096 0.000 1.028 112 L CB 0.385 42.533 42.059 0.148 0.000 1.386 112 L HN -0.055 nan 8.230 nan 0.000 0.578 113 S N 0.265 116.023 115.700 0.096 0.000 2.440 113 S HA -0.197 4.274 4.470 0.001 0.000 0.238 113 S C 1.741 176.381 174.600 0.068 0.000 1.010 113 S CA 1.476 59.740 58.200 0.106 0.000 0.972 113 S CB -0.524 62.725 63.200 0.082 0.000 0.774 113 S HN 0.690 nan 8.310 nan 0.000 0.501 114 N N 2.197 120.915 118.700 0.030 0.000 2.270 114 N HA -0.021 4.720 4.740 0.001 0.000 0.181 114 N C 1.660 177.130 175.510 -0.066 0.000 1.016 114 N CA 1.197 54.240 53.050 -0.011 0.000 0.870 114 N CB -0.495 37.982 38.487 -0.016 0.000 0.979 114 N HN 0.535 nan 8.380 nan 0.000 0.431 115 I N -1.611 118.905 120.570 -0.090 0.000 2.585 115 I HA 0.066 4.236 4.170 0.001 0.000 0.254 115 I C 0.099 175.905 176.117 -0.518 0.000 1.129 115 I CA 0.396 61.513 61.300 -0.306 0.000 1.455 115 I CB -0.003 37.822 38.000 -0.292 0.000 1.111 115 I HN -0.015 nan 8.210 nan 0.000 0.433 116 W N 1.272 122.563 121.300 -0.015 0.000 2.600 116 W HA 0.566 5.227 4.660 0.001 0.000 0.325 116 W C -0.618 175.970 176.519 0.114 0.000 1.034 116 W CA -0.454 56.903 57.345 0.020 0.000 1.226 116 W CB 1.029 30.430 29.460 -0.098 0.000 1.379 116 W HN -0.266 nan 8.180 nan 0.000 0.466 117 M N 2.580 122.389 119.600 0.348 0.000 2.227 117 M HA 0.256 4.736 4.480 0.001 0.000 0.335 117 M C -0.094 176.341 176.300 0.224 0.000 1.053 117 M CA -0.855 54.589 55.300 0.240 0.000 0.973 117 M CB 1.886 34.549 32.600 0.106 0.000 1.623 117 M HN 0.410 nan 8.290 nan 0.000 0.434 118 Q N 3.010 122.870 119.800 0.099 0.000 2.281 118 Q HA 0.103 4.444 4.340 0.001 0.000 0.267 118 Q C 0.447 176.369 176.000 -0.130 0.000 1.053 118 Q CA 0.130 55.789 55.803 -0.240 0.000 0.905 118 Q CB 0.800 29.367 28.738 -0.285 0.000 1.195 118 Q HN 0.634 nan 8.270 nan 0.000 0.398 119 R N 2.333 122.748 120.500 -0.142 0.000 2.087 119 R HA 0.085 4.426 4.340 0.001 0.000 0.216 119 R C 0.375 176.645 176.300 -0.050 0.000 1.114 119 R CA 0.845 56.912 56.100 -0.056 0.000 1.002 119 R CB 0.108 30.398 30.300 -0.018 0.000 0.903 119 R HN 0.685 nan 8.270 nan 0.000 0.445 120 Q N -0.201 119.556 119.800 -0.072 0.000 2.456 120 Q HA 0.491 4.832 4.340 0.001 0.000 0.283 120 Q C -1.756 174.217 176.000 -0.045 0.000 1.084 120 Q CA -0.558 55.232 55.803 -0.022 0.000 0.801 120 Q CB 2.262 31.026 28.738 0.044 0.000 1.434 120 Q HN 0.099 nan 8.270 nan 0.000 0.419 121 L N 4.494 125.715 121.223 -0.004 0.000 2.529 121 L HA 0.409 4.749 4.340 0.001 0.000 0.260 121 L C -1.573 175.327 176.870 0.049 0.000 0.997 121 L CA -0.770 54.071 54.840 0.001 0.000 0.885 121 L CB 1.080 43.124 42.059 -0.025 0.000 1.185 121 L HN 0.629 nan 8.230 nan 0.000 0.442 122 I N 3.458 124.086 120.570 0.097 0.000 2.396 122 I HA 0.402 4.573 4.170 0.001 0.000 0.292 122 I C 0.115 176.279 176.117 0.079 0.000 0.999 122 I CA -0.351 60.990 61.300 0.068 0.000 1.310 122 I CB 1.293 39.300 38.000 0.011 0.000 1.404 122 I HN 0.525 nan 8.210 nan 0.000 0.496 123 K N 3.527 123.971 120.400 0.074 0.000 2.318 123 K HA 0.761 5.081 4.320 0.001 0.000 0.249 123 K C -0.146 176.496 176.600 0.071 0.000 0.942 123 K CA -0.790 55.539 56.287 0.069 0.000 0.808 123 K CB 2.627 35.163 32.500 0.060 0.000 1.189 123 K HN 0.842 nan 8.250 nan 0.000 0.428 124 G N 2.250 111.056 108.800 0.009 0.000 2.782 124 G HA2 0.290 4.250 3.960 0.001 0.000 0.289 124 G HA3 0.290 4.250 3.960 0.001 0.000 0.289 124 G C -1.079 173.730 174.900 -0.152 0.000 1.463 124 G CA -0.456 44.611 45.100 -0.055 0.000 1.019 124 G HN 0.476 nan 8.290 nan 0.000 0.536 125 D N 1.406 121.753 120.400 -0.088 0.000 2.384 125 D HA 0.504 5.145 4.640 0.001 0.000 0.250 125 D C 0.931 177.143 176.300 -0.147 0.000 1.029 125 D CA 0.176 54.094 54.000 -0.138 0.000 0.990 125 D CB 1.950 42.693 40.800 -0.095 0.000 1.175 125 D HN 0.830 nan 8.370 nan 0.000 0.532 126 A N 0.427 123.163 122.820 -0.141 0.000 2.596 126 A HA -0.067 4.253 4.320 0.001 0.000 0.300 126 A C 0.941 178.456 177.584 -0.114 0.000 1.495 126 A CA 0.900 52.881 52.037 -0.094 0.000 0.769 126 A CB -1.962 17.011 19.000 -0.044 0.000 1.047 126 A HN 0.660 nan 8.150 nan 0.000 0.436 127 G N -0.967 107.647 108.800 -0.310 0.000 2.667 127 G HA2 0.464 4.425 3.960 0.001 0.000 0.250 127 G HA3 0.464 4.425 3.960 0.001 0.000 0.250 127 G C -0.108 174.862 174.900 0.116 0.000 1.212 127 G CA -0.142 44.742 45.100 -0.361 0.000 0.874 127 G HN 0.678 nan 8.290 nan 0.000 0.561 128 E N -0.683 119.743 120.200 0.376 0.000 2.199 128 E HA 0.355 4.706 4.350 0.001 0.000 0.269 128 E C -0.844 175.973 176.600 0.362 0.000 0.899 128 E CA -0.479 56.118 56.400 0.329 0.000 0.772 128 E CB 1.868 31.682 29.700 0.190 0.000 1.155 128 E HN 0.292 nan 8.360 nan 0.000 0.408 129 T N 3.808 118.497 114.554 0.225 0.000 2.832 129 T HA 0.326 4.676 4.350 0.001 0.000 0.313 129 T C -0.088 174.644 174.700 0.054 0.000 1.035 129 T CA -0.471 61.680 62.100 0.086 0.000 0.950 129 T CB -0.102 68.789 68.868 0.039 0.000 0.984 129 T HN 0.185 nan 8.240 nan 0.000 0.486 130 L N 4.386 125.632 121.223 0.039 0.000 2.275 130 L HA 0.561 4.901 4.340 0.001 0.000 0.288 130 L C -0.046 176.826 176.870 0.003 0.000 1.046 130 L CA -0.820 54.034 54.840 0.023 0.000 0.805 130 L CB 1.119 43.191 42.059 0.021 0.000 1.193 130 L HN 0.494 nan 8.230 nan 0.000 0.426 131 I N 4.767 125.338 120.570 0.002 0.000 2.328 131 I HA 0.337 4.508 4.170 0.001 0.000 0.287 131 I C 0.145 176.261 176.117 -0.002 0.000 1.012 131 I CA -0.193 61.105 61.300 -0.002 0.000 1.195 131 I CB 0.988 38.987 38.000 -0.002 0.000 1.350 131 I HN 0.479 nan 8.210 nan 0.000 0.464 132 L N 3.660 124.883 121.223 -0.000 0.000 2.693 132 L HA 0.529 4.870 4.340 0.001 0.000 0.253 132 L C -0.113 176.760 176.870 0.006 0.000 1.155 132 L CA -0.938 53.902 54.840 -0.000 0.000 1.026 132 L CB 0.684 42.741 42.059 -0.003 0.000 1.817 132 L HN 0.417 nan 8.230 nan 0.000 0.556 133 D N -0.009 120.396 120.400 0.008 0.000 2.295 133 D HA 0.312 4.952 4.640 0.001 0.000 0.248 133 D C 0.722 177.034 176.300 0.021 0.000 1.154 133 D CA 0.508 54.515 54.000 0.012 0.000 0.857 133 D CB 0.954 41.760 40.800 0.011 0.000 1.117 133 D HN 0.682 nan 8.370 nan 0.000 0.468 134 G N 3.303 112.118 108.800 0.024 0.000 2.305 134 G HA2 -0.139 3.821 3.960 0.001 0.000 0.287 134 G HA3 -0.139 3.821 3.960 0.001 0.000 0.287 134 G C -0.167 174.771 174.900 0.063 0.000 1.036 134 G CA 0.660 45.784 45.100 0.040 0.000 0.887 134 G HN 0.833 nan 8.290 nan 0.000 0.505 135 L N -0.603 120.651 121.223 0.051 0.000 3.111 135 L HA 0.489 4.830 4.340 0.001 0.000 0.259 135 L C -0.220 176.674 176.870 0.040 0.000 0.946 135 L CA -0.157 54.726 54.840 0.072 0.000 1.119 135 L CB 0.973 43.065 42.059 0.055 0.000 1.698 135 L HN 0.114 nan 8.230 nan 0.000 0.540 136 T N 3.998 118.575 114.554 0.038 0.000 2.771 136 T HA 0.585 4.936 4.350 0.001 0.000 0.291 136 T C -0.639 174.061 174.700 -0.001 0.000 0.954 136 T CA -0.173 61.928 62.100 0.001 0.000 1.045 136 T CB 1.472 70.324 68.868 -0.027 0.000 0.917 136 T HN 0.506 nan 8.240 nan 0.000 0.484 137 V N 5.663 125.571 119.914 -0.011 0.000 2.378 137 V HA 0.557 4.678 4.120 0.001 0.000 0.288 137 V C -0.472 175.617 176.094 -0.008 0.000 1.016 137 V CA -0.859 61.437 62.300 -0.007 0.000 0.840 137 V CB 1.093 32.916 31.823 0.000 0.000 0.994 137 V HN 0.778 nan 8.190 nan 0.000 0.431 138 R N 5.761 126.240 120.500 -0.035 0.000 2.407 138 R HA 0.747 5.087 4.340 0.001 0.000 0.303 138 R C -1.305 175.155 176.300 0.267 0.000 0.981 138 R CA -0.544 55.559 56.100 0.005 0.000 0.905 138 R CB 1.751 31.735 30.300 -0.527 0.000 1.099 138 R HN 0.684 nan 8.270 nan 0.000 0.459 139 L N 2.739 124.238 121.223 0.460 0.000 2.386 139 L HA 0.726 5.066 4.340 0.001 0.000 0.271 139 L C -1.052 176.069 176.870 0.418 0.000 0.993 139 L CA -0.972 54.098 54.840 0.384 0.000 0.819 139 L CB 2.218 44.406 42.059 0.214 0.000 1.294 139 L HN 0.305 nan 8.230 nan 0.000 0.414 140 V N 2.324 122.410 119.914 0.288 0.000 3.000 140 V HA 0.443 4.563 4.120 0.001 0.000 0.300 140 V C -1.432 174.721 176.094 0.099 0.000 1.251 140 V CA -0.601 61.747 62.300 0.080 0.000 0.972 140 V CB 2.742 34.408 31.823 -0.261 0.000 1.065 140 V HN 0.775 nan 8.190 nan 0.000 0.431 141 N N 5.352 124.128 118.700 0.127 0.000 2.419 141 N HA 0.470 5.211 4.740 0.001 0.000 0.264 141 N C -0.754 174.754 175.510 -0.003 0.000 1.031 141 N CA -0.138 53.002 53.050 0.151 0.000 0.951 141 N CB 1.631 40.377 38.487 0.432 0.000 1.101 141 N HN 0.583 nan 8.380 nan 0.000 0.488 142 L N 3.161 124.212 121.223 -0.287 0.000 2.290 142 L HA 0.438 4.778 4.340 0.001 0.000 0.284 142 L C -0.385 176.159 176.870 -0.543 0.000 1.078 142 L CA -0.309 54.362 54.840 -0.282 0.000 0.815 142 L CB 0.158 42.058 42.059 -0.265 0.000 1.162 142 L HN 0.289 nan 8.230 nan 0.000 0.435 143 F N 1.089 120.990 119.950 -0.082 0.000 2.532 143 F HA 0.480 5.008 4.527 0.001 0.000 0.321 143 F C 0.491 176.276 175.800 -0.025 0.000 1.089 143 F CA -0.346 57.637 58.000 -0.030 0.000 0.926 143 F CB 2.242 41.270 39.000 0.046 0.000 1.168 143 F HN 0.395 nan 8.300 nan 0.000 0.459 144 S N 0.071 115.870 115.700 0.165 0.000 2.766 144 S HA 0.389 4.860 4.470 0.001 0.000 0.307 144 S C 0.749 175.421 174.600 0.120 0.000 1.121 144 S CA -0.038 58.221 58.200 0.100 0.000 0.980 144 S CB 1.168 64.398 63.200 0.050 0.000 1.159 144 S HN 0.667 nan 8.310 nan 0.000 0.546 145 S N -0.114 115.631 115.700 0.076 0.000 2.631 145 S HA 0.083 4.553 4.470 0.001 0.000 0.217 145 S C 0.926 175.565 174.600 0.066 0.000 0.958 145 S CA 0.644 58.882 58.200 0.064 0.000 0.920 145 S CB -0.711 62.512 63.200 0.039 0.000 0.776 145 S HN 0.873 nan 8.310 nan 0.000 0.517 146 T N -3.372 111.229 114.554 0.079 0.000 3.111 146 T HA 0.612 4.963 4.350 0.001 0.000 0.284 146 T C 0.704 175.464 174.700 0.101 0.000 0.983 146 T CA 0.114 62.258 62.100 0.074 0.000 0.900 146 T CB 0.459 69.361 68.868 0.056 0.000 1.132 146 T HN 1.134 nan 8.240 nan 0.000 0.531 147 G N 1.284 110.173 108.800 0.149 0.000 2.347 147 G HA2 0.255 4.216 3.960 0.001 0.000 0.477 147 G HA3 0.255 4.216 3.960 0.001 0.000 0.477 147 G C -1.031 174.014 174.900 0.242 0.000 1.349 147 G CA -0.959 44.267 45.100 0.211 0.000 1.000 147 G HN 0.343 nan 8.290 nan 0.000 0.605 148 F N 0.808 120.819 119.950 0.101 0.000 2.628 148 F HA 0.436 4.964 4.527 0.001 0.000 0.362 148 F C 1.571 177.286 175.800 -0.142 0.000 1.148 148 F CA 0.819 58.697 58.000 -0.204 0.000 1.352 148 F CB 1.093 39.980 39.000 -0.190 0.000 1.081 148 F HN 0.504 nan 8.300 nan 0.000 0.605 149 K N 2.699 122.575 120.400 -0.874 0.000 2.387 149 K HA 0.367 4.688 4.320 0.001 0.000 0.197 149 K C 0.339 176.667 176.600 -0.454 0.000 1.127 149 K CA 0.927 56.946 56.287 -0.446 0.000 0.950 149 K CB 0.382 32.709 32.500 -0.288 0.000 1.017 149 K HN 0.900 nan 8.250 nan 0.000 0.519 150 G N 0.826 108.933 108.800 -1.155 0.000 2.359 150 G HA2 0.159 4.119 3.960 0.001 0.000 0.293 150 G HA3 0.159 4.119 3.960 0.001 0.000 0.293 150 G C -2.269 172.404 174.900 -0.377 0.000 1.300 150 G CA -0.659 44.078 45.100 -0.605 0.000 0.888 150 G HN 0.078 nan 8.290 nan 0.000 0.541 151 L N -0.138 121.061 121.223 -0.040 0.000 2.322 151 L HA 0.927 5.268 4.340 0.001 0.000 0.279 151 L C -0.512 176.463 176.870 0.175 0.000 1.036 151 L CA -0.888 54.011 54.840 0.098 0.000 0.807 151 L CB 1.450 43.575 42.059 0.111 0.000 1.226 151 L HN 0.720 nan 8.230 nan 0.000 0.433 152 L N 5.469 126.800 121.223 0.181 0.000 2.362 152 L HA 0.601 4.941 4.340 0.001 0.000 0.275 152 L C -1.257 175.722 176.870 0.181 0.000 0.998 152 L CA -0.581 54.375 54.840 0.194 0.000 0.820 152 L CB 1.535 43.697 42.059 0.171 0.000 1.270 152 L HN 0.517 nan 8.230 nan 0.000 0.415 153 I N 3.922 124.547 120.570 0.092 0.000 2.382 153 I HA 0.388 4.559 4.170 0.001 0.000 0.286 153 I C -0.230 175.897 176.117 0.017 0.000 1.002 153 I CA -0.364 60.977 61.300 0.069 0.000 1.135 153 I CB 1.440 39.435 38.000 -0.008 0.000 1.288 153 I HN 0.663 nan 8.210 nan 0.000 0.448 154 E N 6.827 127.051 120.200 0.040 0.000 2.134 154 E HA 0.510 4.860 4.350 0.001 0.000 0.278 154 E C -1.341 175.251 176.600 -0.014 0.000 0.959 154 E CA -0.590 55.794 56.400 -0.028 0.000 0.783 154 E CB 1.487 31.128 29.700 -0.098 0.000 1.095 154 E HN 0.513 nan 8.360 nan 0.000 0.399 155 L N 4.706 125.955 121.223 0.043 0.000 2.295 155 L HA 0.357 4.698 4.340 0.001 0.000 0.281 155 L C -0.241 176.748 176.870 0.198 0.000 1.018 155 L CA -0.439 54.475 54.840 0.124 0.000 0.841 155 L CB 1.311 43.463 42.059 0.155 0.000 1.218 155 L HN 0.406 nan 8.230 nan 0.000 0.424 156 Q N 2.923 122.787 119.800 0.107 0.000 2.333 156 Q HA 0.792 5.132 4.340 0.001 0.000 0.267 156 Q C -0.805 175.236 176.000 0.068 0.000 1.012 156 Q CA -0.653 55.170 55.803 0.033 0.000 0.824 156 Q CB 3.100 31.817 28.738 -0.036 0.000 1.290 156 Q HN 0.715 nan 8.270 nan 0.000 0.449 157 A N 2.350 125.158 122.820 -0.020 0.000 2.402 157 A HA 0.283 4.603 4.320 0.001 0.000 0.291 157 A C -0.245 177.293 177.584 -0.077 0.000 1.051 157 A CA -0.625 51.430 52.037 0.031 0.000 0.716 157 A CB 0.906 20.078 19.000 0.287 0.000 1.223 157 A HN 0.776 nan 8.150 nan 0.000 0.425 158 D N 0.929 121.306 120.400 -0.038 0.000 2.178 158 D HA -0.088 4.553 4.640 0.001 0.000 0.201 158 D C 0.004 176.281 176.300 -0.039 0.000 0.980 158 D CA 1.105 55.075 54.000 -0.050 0.000 0.842 158 D CB 0.312 41.093 40.800 -0.032 0.000 0.948 158 D HN 0.571 nan 8.370 nan 0.000 0.472 159 E N 0.970 121.170 120.200 -0.000 0.000 2.059 159 E HA 0.145 4.495 4.350 0.001 0.000 0.262 159 E C 0.693 177.306 176.600 0.021 0.000 1.230 159 E CA -0.152 56.261 56.400 0.022 0.000 0.951 159 E CB 0.836 30.570 29.700 0.056 0.000 1.038 159 E HN 0.103 nan 8.360 nan 0.000 0.425 160 A N 3.440 126.251 122.820 -0.014 0.000 2.172 160 A HA -0.015 4.305 4.320 0.001 0.000 0.216 160 A C 1.334 178.940 177.584 0.037 0.000 1.154 160 A CA 0.792 52.816 52.037 -0.023 0.000 0.701 160 A CB -0.055 18.925 19.000 -0.034 0.000 0.789 160 A HN 0.446 nan 8.150 nan 0.000 0.465 161 G N -0.544 108.285 108.800 0.048 0.000 2.361 161 G HA2 0.385 4.346 3.960 0.001 0.000 0.260 161 G HA3 0.385 4.346 3.960 0.001 0.000 0.260 161 G C 0.140 175.096 174.900 0.092 0.000 1.261 161 G CA 0.113 45.247 45.100 0.058 0.000 0.897 161 G HN 0.348 nan 8.290 nan 0.000 0.499 162 E N 1.140 121.391 120.200 0.085 0.000 2.103 162 E HA -0.281 4.070 4.350 0.001 0.000 0.186 162 E C 0.594 177.267 176.600 0.121 0.000 1.392 162 E CA 0.216 56.666 56.400 0.083 0.000 0.691 162 E CB -1.370 28.356 29.700 0.044 0.000 1.068 162 E HN 0.560 nan 8.360 nan 0.000 0.328 163 F N 0.862 120.813 119.950 0.000 0.000 2.407 163 F HA -0.003 4.525 4.527 0.001 0.000 0.299 163 F C 1.844 177.644 175.800 0.000 0.000 1.097 163 F CA 1.157 59.157 58.000 -0.001 0.000 1.422 163 F CB 0.321 39.320 39.000 -0.001 0.000 1.067 163 F HN 0.173 nan 8.300 nan 0.000 0.539 164 E N -0.194 120.021 120.200 0.026 0.000 2.209 164 E HA -0.156 4.195 4.350 0.001 0.000 0.196 164 E C 2.124 178.658 176.600 -0.110 0.000 0.993 164 E CA 1.628 58.000 56.400 -0.047 0.000 0.819 164 E CB -0.461 29.251 29.700 0.020 0.000 0.745 164 E HN 0.383 nan 8.360 nan 0.000 0.477 165 T N 0.975 115.473 114.554 -0.094 0.000 2.809 165 T HA -0.051 4.299 4.350 0.001 0.000 0.260 165 T C 1.832 176.446 174.700 -0.143 0.000 1.039 165 T CA 0.884 62.931 62.100 -0.088 0.000 1.141 165 T CB 0.024 68.863 68.868 -0.047 0.000 0.869 165 T HN 0.143 nan 8.240 nan 0.000 0.437 166 K N 0.804 121.079 120.400 -0.208 0.000 2.063 166 K HA -0.067 4.253 4.320 0.001 0.000 0.208 166 K C 2.270 178.682 176.600 -0.314 0.000 1.048 166 K CA 1.371 57.505 56.287 -0.254 0.000 0.928 166 K CB -0.406 31.901 32.500 -0.322 0.000 0.713 166 K HN 0.296 nan 8.250 nan 0.000 0.442 167 I N 0.739 121.030 120.570 -0.465 0.000 2.252 167 I HA -0.244 3.926 4.170 0.001 0.000 0.245 167 I C 2.197 178.203 176.117 -0.185 0.000 1.102 167 I CA 1.388 62.476 61.300 -0.353 0.000 1.385 167 I CB -0.108 37.678 38.000 -0.356 0.000 1.064 167 I HN 0.100 nan 8.210 nan 0.000 0.414 168 A N 0.544 123.275 122.820 -0.148 0.000 1.972 168 A HA -0.082 4.239 4.320 0.001 0.000 0.219 168 A C 2.360 179.887 177.584 -0.096 0.000 1.169 168 A CA 1.604 53.587 52.037 -0.090 0.000 0.635 168 A CB -1.711 17.246 19.000 -0.071 0.000 0.810 168 A HN 0.556 nan 8.150 nan 0.000 0.446 169 G N 0.123 108.860 108.800 -0.106 0.000 2.421 169 G HA2 -0.153 3.807 3.960 0.001 0.000 0.216 169 G HA3 -0.153 3.807 3.960 0.001 0.000 0.216 169 G C 1.390 176.248 174.900 -0.072 0.000 1.171 169 G CA 1.110 46.148 45.100 -0.105 0.000 0.775 169 G HN 0.377 nan 8.290 nan 0.000 0.543 170 I N 1.207 121.768 120.570 -0.015 0.000 2.315 170 I HA -0.094 4.077 4.170 0.001 0.000 0.248 170 I C 2.517 178.612 176.117 -0.037 0.000 1.117 170 I CA 1.034 62.359 61.300 0.042 0.000 1.404 170 I CB -1.149 36.826 38.000 -0.042 0.000 1.071 170 I HN 0.350 nan 8.210 nan 0.000 0.419 171 E N 0.761 120.902 120.200 -0.097 0.000 2.204 171 E HA -0.131 4.219 4.350 0.001 0.000 0.195 171 E C 2.283 178.869 176.600 -0.024 0.000 0.990 171 E CA 1.002 57.339 56.400 -0.105 0.000 0.821 171 E CB -0.219 29.475 29.700 -0.011 0.000 0.750 171 E HN 0.579 nan 8.360 nan 0.000 0.477 172 G N 0.869 109.619 108.800 -0.083 0.000 2.394 172 G HA2 -0.224 3.736 3.960 0.001 0.000 0.214 172 G HA3 -0.224 3.736 3.960 0.001 0.000 0.214 172 G C 1.261 176.086 174.900 -0.125 0.000 1.176 172 G CA 0.383 45.405 45.100 -0.129 0.000 0.786 172 G HN 0.281 nan 8.290 nan 0.000 0.533 173 H N 0.256 119.311 119.070 -0.024 0.000 2.518 173 H HA 0.074 4.631 4.556 0.001 0.000 0.289 173 H C 2.496 177.814 175.328 -0.018 0.000 1.051 173 H CA 0.629 56.664 56.048 -0.021 0.000 1.280 173 H CB 0.037 29.781 29.762 -0.031 0.000 1.380 173 H HN 0.278 nan 8.280 nan 0.000 0.566 174 L N -0.262 121.002 121.223 0.068 0.000 2.179 174 L HA -0.011 4.329 4.340 0.001 0.000 0.208 174 L C 2.715 179.640 176.870 0.092 0.000 1.096 174 L CA 0.644 55.511 54.840 0.045 0.000 0.779 174 L CB -0.243 41.779 42.059 -0.061 0.000 0.922 174 L HN 0.176 nan 8.230 nan 0.000 0.443 175 A N -0.075 122.797 122.820 0.087 0.000 1.969 175 A HA -0.173 4.147 4.320 0.001 0.000 0.218 175 A C 2.100 179.708 177.584 0.041 0.000 1.169 175 A CA 1.222 53.300 52.037 0.068 0.000 0.635 175 A CB -0.250 18.775 19.000 0.041 0.000 0.810 175 A HN 0.417 nan 8.150 nan 0.000 0.445 176 E N 0.099 120.323 120.200 0.040 0.000 2.028 176 E HA -0.152 4.199 4.350 0.001 0.000 0.191 176 E C 1.713 178.336 176.600 0.039 0.000 0.988 176 E CA 1.431 57.855 56.400 0.039 0.000 0.799 176 E CB -0.442 29.296 29.700 0.063 0.000 0.755 176 E HN 0.883 nan 8.360 nan 0.000 0.447 177 I N -1.235 119.363 120.570 0.046 0.000 3.605 177 I HA 0.128 4.299 4.170 0.001 0.000 0.301 177 I C -0.366 175.768 176.117 0.028 0.000 1.267 177 I CA -0.131 61.189 61.300 0.034 0.000 1.236 177 I CB -0.172 37.847 38.000 0.032 0.000 1.010 177 I HN -0.086 nan 8.210 nan 0.000 0.491 178 R N 0.891 121.410 120.500 0.031 0.000 3.336 178 R HA -0.151 4.190 4.340 0.001 0.000 0.260 178 R C -0.071 176.248 176.300 0.033 0.000 1.032 178 R CA 0.867 56.982 56.100 0.025 0.000 0.693 178 R CB -2.277 28.030 30.300 0.012 0.000 1.134 178 R HN 0.661 nan 8.270 nan 0.000 0.433 179 A N 0.899 123.755 122.820 0.061 0.000 2.690 179 A HA 0.545 4.865 4.320 0.001 0.000 0.342 179 A C -0.205 177.466 177.584 0.145 0.000 1.410 179 A CA -0.586 51.503 52.037 0.086 0.000 0.958 179 A CB 0.341 19.391 19.000 0.085 0.000 1.153 179 A HN 0.113 nan 8.150 nan 0.000 0.497 180 K N 0.727 121.158 120.400 0.052 0.000 2.123 180 K HA 0.564 4.884 4.320 0.001 0.000 0.248 180 K C 0.201 176.754 176.600 -0.079 0.000 0.969 180 K CA -0.574 55.695 56.287 -0.030 0.000 0.882 180 K CB 0.692 33.160 32.500 -0.054 0.000 1.080 180 K HN 0.481 nan 8.250 nan 0.000 0.441 181 E N 1.368 121.439 120.200 -0.214 0.000 2.271 181 E HA -0.182 4.168 4.350 0.001 0.000 0.215 181 E C -1.647 174.868 176.600 -0.142 0.000 1.256 181 E CA 0.359 56.644 56.400 -0.192 0.000 0.678 181 E CB -0.845 28.789 29.700 -0.109 0.000 1.187 181 E HN 0.574 nan 8.360 nan 0.000 0.392 182 Y N -0.676 119.565 120.300 -0.097 0.000 2.598 182 Y HA 0.829 5.380 4.550 0.001 0.000 0.340 182 Y C -0.257 175.593 175.900 -0.083 0.000 1.038 182 Y CA -1.889 56.134 58.100 -0.129 0.000 1.100 182 Y CB 0.904 39.293 38.460 -0.119 0.000 1.281 182 Y HN -0.007 nan 8.280 nan 0.000 0.488 183 K N 0.439 120.986 120.400 0.245 0.000 2.270 183 K HA 0.670 4.990 4.320 0.001 0.000 0.255 183 K C -1.471 175.238 176.600 0.182 0.000 0.936 183 K CA -0.361 56.036 56.287 0.182 0.000 0.809 183 K CB 1.745 34.316 32.500 0.117 0.000 1.131 183 K HN 0.888 nan 8.250 nan 0.000 0.427 184 T N 1.833 116.474 114.554 0.144 0.000 2.861 184 T HA 0.520 4.870 4.350 0.001 0.000 0.287 184 T C -1.384 173.333 174.700 0.029 0.000 1.003 184 T CA -0.653 61.491 62.100 0.073 0.000 0.977 184 T CB 1.338 70.260 68.868 0.089 0.000 0.996 184 T HN 0.467 nan 8.240 nan 0.000 0.448 185 S N 1.155 116.853 115.700 -0.004 0.000 2.571 185 S HA 0.605 5.075 4.470 0.001 0.000 0.284 185 S C 0.098 174.702 174.600 0.006 0.000 1.128 185 S CA -0.560 57.625 58.200 -0.025 0.000 0.970 185 S CB 0.959 64.104 63.200 -0.091 0.000 1.039 185 S HN 0.759 nan 8.310 nan 0.000 0.485 186 S N 2.497 118.218 115.700 0.035 0.000 3.082 186 S HA 0.305 4.775 4.470 0.001 0.000 0.253 186 S C -0.273 174.376 174.600 0.083 0.000 0.961 186 S CA -0.685 57.567 58.200 0.087 0.000 1.129 186 S CB -0.170 63.117 63.200 0.145 0.000 1.083 186 S HN 0.663 nan 8.310 nan 0.000 0.605 187 D N 2.397 122.830 120.400 0.055 0.000 2.349 187 D HA 0.363 5.004 4.640 0.001 0.000 0.239 187 D C 0.101 176.535 176.300 0.223 0.000 1.315 187 D CA 0.459 54.529 54.000 0.116 0.000 0.937 187 D CB 0.940 41.777 40.800 0.063 0.000 1.133 187 D HN 0.371 nan 8.370 nan 0.000 0.489 188 S N -1.113 114.769 115.700 0.304 0.000 2.579 188 S HA 0.548 5.019 4.470 0.001 0.000 0.272 188 S C -0.854 173.817 174.600 0.118 0.000 1.141 188 S CA -0.760 57.582 58.200 0.236 0.000 0.843 188 S CB 0.801 64.065 63.200 0.106 0.000 1.122 188 S HN 0.313 nan 8.310 nan 0.000 0.468 196 E N 1.339 121.505 120.200 -0.056 0.000 2.045 196 E HA -0.202 4.148 4.350 0.001 0.000 0.212 196 E C 1.510 178.067 176.600 -0.072 0.000 1.039 196 E CA 1.660 58.019 56.400 -0.068 0.000 0.860 196 E CB -0.018 29.626 29.700 -0.093 0.000 0.776 196 E HN 0.682 nan 8.360 nan 0.000 0.467 197 I N 0.078 120.580 120.570 -0.114 0.000 2.367 197 I HA -0.352 3.819 4.170 0.001 0.000 0.256 197 I C 1.854 177.955 176.117 -0.028 0.000 1.132 197 I CA 1.256 62.461 61.300 -0.159 0.000 1.397 197 I CB -0.197 37.699 38.000 -0.174 0.000 1.074 197 I HN 0.253 nan 8.210 nan 0.000 0.435 198 C N -0.190 119.113 119.300 0.004 0.000 2.486 198 C HA -0.066 4.395 4.460 0.001 0.000 0.279 198 C C 2.385 177.445 174.990 0.117 0.000 1.302 198 C CA 0.608 59.657 59.018 0.052 0.000 1.720 198 C CB -1.045 26.700 27.740 0.008 0.000 2.030 198 C HN 0.508 nan 8.230 nan 0.000 0.490 199 D N 0.828 121.288 120.400 0.099 0.000 2.117 199 D HA -0.095 4.545 4.640 0.001 0.000 0.198 199 D C 1.958 178.394 176.300 0.226 0.000 0.982 199 D CA 0.849 54.953 54.000 0.174 0.000 0.828 199 D CB -0.580 40.282 40.800 0.102 0.000 0.967 199 D HN 0.290 nan 8.370 nan 0.000 0.464 200 L N 1.406 122.729 121.223 0.167 0.000 1.990 200 L HA -0.181 4.160 4.340 0.001 0.000 0.213 200 L C 2.178 179.327 176.870 0.466 0.000 1.072 200 L CA 2.192 57.185 54.840 0.254 0.000 0.755 200 L CB -1.024 41.106 42.059 0.119 0.000 0.889 200 L HN -0.012 nan 8.230 nan 0.000 0.432 201 A N -1.468 121.600 122.820 0.413 0.000 1.883 201 A HA -0.314 4.006 4.320 0.001 0.000 0.217 201 A C 2.339 180.159 177.584 0.393 0.000 1.186 201 A CA 2.011 54.290 52.037 0.404 0.000 0.624 201 A CB -1.344 17.832 19.000 0.294 0.000 0.822 201 A HN 0.666 nan 8.150 nan 0.000 0.444 202 Y N 0.610 121.024 120.300 0.190 0.000 2.181 202 Y HA -0.237 4.314 4.550 0.001 0.000 0.288 202 Y C 2.451 178.442 175.900 0.152 0.000 1.146 202 Y CA 2.084 60.268 58.100 0.140 0.000 1.164 202 Y CB -0.759 37.757 38.460 0.094 0.000 0.982 202 Y HN 0.485 nan 8.280 nan 0.000 0.515 203 Q N -1.419 118.459 119.800 0.130 0.000 2.096 203 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 203 Q C 2.066 178.062 176.000 -0.006 0.000 0.982 203 Q CA 2.196 57.992 55.803 -0.012 0.000 0.850 203 Q CB -0.466 28.311 28.738 0.064 0.000 0.901 203 Q HN 0.621 nan 8.270 nan 0.000 0.422 204 Y N -0.600 119.720 120.300 0.034 0.000 2.181 204 Y HA -0.260 4.291 4.550 0.001 0.000 0.288 204 Y C 2.262 178.104 175.900 -0.096 0.000 1.146 204 Y CA 1.030 59.134 58.100 0.006 0.000 1.164 204 Y CB -0.083 38.479 38.460 0.170 0.000 0.982 204 Y HN -0.052 nan 8.280 nan 0.000 0.515 205 V N -0.018 119.997 119.914 0.167 0.000 2.295 205 V HA -0.290 3.831 4.120 0.001 0.000 0.246 205 V C 2.337 178.288 176.094 -0.238 0.000 1.049 205 V CA 1.723 63.990 62.300 -0.055 0.000 1.024 205 V CB -0.475 31.293 31.823 -0.090 0.000 0.648 205 V HN 0.314 nan 8.190 nan 0.000 0.447 206 R N 0.585 120.914 120.500 -0.284 0.000 2.081 206 R HA -0.052 4.288 4.340 0.001 0.000 0.235 206 R C 2.293 178.490 176.300 -0.171 0.000 1.131 206 R CA 1.640 57.576 56.100 -0.274 0.000 0.960 206 R CB -1.272 28.802 30.300 -0.378 0.000 0.856 206 R HN 0.552 nan 8.270 nan 0.000 0.436 207 A N 0.155 122.875 122.820 -0.167 0.000 2.067 207 A HA 0.043 4.364 4.320 0.001 0.000 0.217 207 A C 2.138 179.636 177.584 -0.143 0.000 1.156 207 A CA 0.723 52.698 52.037 -0.103 0.000 0.683 207 A CB -0.106 18.829 19.000 -0.107 0.000 0.808 207 A HN 0.193 nan 8.150 nan 0.000 0.455 208 L N -0.433 120.580 121.223 -0.350 0.000 2.515 208 L HA 0.117 4.457 4.340 0.001 0.000 0.223 208 L C 1.280 177.969 176.870 -0.301 0.000 1.079 208 L CA 0.039 54.550 54.840 -0.547 0.000 0.857 208 L CB -0.096 41.339 42.059 -1.039 0.000 1.050 208 L HN 0.578 nan 8.230 nan 0.000 0.476 209 E N 0.000 120.071 120.200 -0.215 0.000 2.725 209 E HA 0.000 4.351 4.350 0.001 0.000 0.291 209 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 209 E CB 0.000 29.631 29.700 -0.115 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440