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 1rb3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 I N 1.581 122.215 120.570 0.107 0.000 2.412 2 I HA 0.688 4.858 4.170 0.000 0.000 0.296 2 I C -0.626 175.578 176.117 0.145 0.000 0.987 2 I CA -0.614 60.757 61.300 0.118 0.000 1.180 2 I CB 2.142 40.254 38.000 0.185 0.000 1.340 2 I HN 0.754 nan 8.210 nan 0.000 0.455 3 S N 5.949 121.723 115.700 0.123 0.000 2.548 3 S HA 0.665 5.135 4.470 0.000 0.000 0.286 3 S C -0.908 173.783 174.600 0.152 0.000 1.098 3 S CA -0.590 57.723 58.200 0.188 0.000 0.930 3 S CB 2.130 65.517 63.200 0.312 0.000 1.070 3 S HN 0.207 nan 8.310 nan 0.000 0.480 4 L N 2.269 123.604 121.223 0.186 0.000 2.325 4 L HA 0.641 4.981 4.340 0.000 0.000 0.278 4 L C -0.479 176.504 176.870 0.188 0.000 1.023 4 L CA -0.396 54.553 54.840 0.181 0.000 0.811 4 L CB 1.343 43.494 42.059 0.154 0.000 1.249 4 L HN 0.698 nan 8.230 nan 0.000 0.431 5 I N 2.252 122.938 120.570 0.194 0.000 2.447 5 I HA 0.815 4.985 4.170 0.000 0.000 0.287 5 I C -0.933 175.335 176.117 0.251 0.000 1.023 5 I CA -0.115 61.289 61.300 0.173 0.000 1.083 5 I CB 1.238 39.228 38.000 -0.016 0.000 1.245 5 I HN 0.721 nan 8.210 nan 0.000 0.434 6 A N 5.442 128.337 122.820 0.125 0.000 2.594 6 A HA 0.930 5.250 4.320 0.000 0.000 0.291 6 A C -1.594 176.034 177.584 0.073 0.000 1.105 6 A CA -0.521 51.594 52.037 0.131 0.000 0.694 6 A CB 1.765 20.682 19.000 -0.138 0.000 1.291 6 A HN 0.902 nan 8.150 nan 0.000 0.410 7 A N 0.927 123.827 122.820 0.132 0.000 2.363 7 A HA 0.639 4.959 4.320 0.000 0.000 0.296 7 A C -1.349 176.327 177.584 0.153 0.000 1.237 7 A CA -0.287 51.791 52.037 0.070 0.000 0.773 7 A CB -0.029 19.005 19.000 0.057 0.000 1.153 7 A HN 0.714 nan 8.150 nan 0.000 0.473 8 L N 2.092 123.340 121.223 0.043 0.000 2.295 8 L HA 0.715 5.055 4.340 0.000 0.000 0.285 8 L C 0.875 177.873 176.870 0.213 0.000 1.035 8 L CA 0.204 55.134 54.840 0.150 0.000 0.806 8 L CB 1.083 43.182 42.059 0.066 0.000 1.214 8 L HN 0.764 nan 8.230 nan 0.000 0.426 9 A N 2.581 125.587 122.820 0.310 0.000 2.450 9 A HA 0.708 5.028 4.320 0.000 0.000 0.281 9 A C 0.088 177.789 177.584 0.195 0.000 1.372 9 A CA -0.217 51.992 52.037 0.287 0.000 0.886 9 A CB 0.428 19.597 19.000 0.282 0.000 1.462 9 A HN 0.696 nan 8.150 nan 0.000 0.514 10 V N -1.162 118.845 119.914 0.155 0.000 2.763 10 V HA 0.336 4.456 4.120 0.000 0.000 0.306 10 V C -0.336 175.849 176.094 0.152 0.000 1.059 10 V CA 0.685 63.066 62.300 0.135 0.000 1.138 10 V CB 0.046 31.930 31.823 0.102 0.000 0.940 10 V HN 0.907 nan 8.190 nan 0.000 0.489 11 D N 3.110 123.603 120.400 0.155 0.000 2.873 11 D HA -0.193 4.447 4.640 0.000 0.000 0.228 11 D C 0.762 177.238 176.300 0.293 0.000 1.122 11 D CA 1.025 55.138 54.000 0.187 0.000 0.758 11 D CB -1.142 39.773 40.800 0.192 0.000 1.094 11 D HN 1.077 nan 8.370 nan 0.000 0.434 12 R N -2.870 117.791 120.500 0.268 0.000 3.847 12 R HA -0.226 4.114 4.340 0.000 0.000 0.304 12 R C 0.169 176.676 176.300 0.344 0.000 1.203 12 R CA 0.839 57.138 56.100 0.333 0.000 0.835 12 R CB -2.191 28.341 30.300 0.386 0.000 1.253 12 R HN 0.257 nan 8.270 nan 0.000 0.516 13 V N 2.223 122.271 119.914 0.223 0.000 2.572 13 V HA 0.036 4.156 4.120 0.000 0.000 0.291 13 V C 1.796 177.951 176.094 0.102 0.000 1.039 13 V CA 1.039 63.347 62.300 0.013 0.000 1.055 13 V CB 0.942 32.718 31.823 -0.079 0.000 0.969 13 V HN 0.376 nan 8.190 nan 0.000 0.482 14 I N 1.786 122.409 120.570 0.088 0.000 4.327 14 I HA 0.682 4.852 4.170 0.000 0.000 0.331 14 I C 0.654 176.813 176.117 0.070 0.000 1.348 14 I CA 0.084 61.490 61.300 0.178 0.000 1.152 14 I CB 0.764 38.962 38.000 0.330 0.000 1.151 14 I HN 0.608 nan 8.210 nan 0.000 0.410 15 G N 1.718 110.496 108.800 -0.037 0.000 2.660 15 G HA2 0.750 4.710 3.960 0.000 0.000 0.290 15 G HA3 0.750 4.710 3.960 0.000 0.000 0.290 15 G C -1.194 173.628 174.900 -0.130 0.000 1.432 15 G CA -0.795 44.254 45.100 -0.084 0.000 0.807 15 G HN 0.169 nan 8.290 nan 0.000 0.485 16 M N -1.008 118.513 119.600 -0.132 0.000 3.385 16 M HA 0.521 5.001 4.480 0.000 0.000 0.286 16 M C 0.952 177.184 176.300 -0.113 0.000 1.381 16 M CA -0.844 54.381 55.300 -0.126 0.000 0.813 16 M CB 1.533 34.047 32.600 -0.143 0.000 1.731 16 M HN 0.600 nan 8.290 nan 0.000 0.460 17 E N 1.108 121.247 120.200 -0.102 0.000 2.013 17 E HA -0.137 4.213 4.350 0.000 0.000 0.202 17 E C -0.019 176.525 176.600 -0.094 0.000 1.018 17 E CA 2.124 58.468 56.400 -0.093 0.000 0.834 17 E CB 0.093 29.747 29.700 -0.075 0.000 0.770 17 E HN 0.636 nan 8.360 nan 0.000 0.459 18 N N -0.742 117.900 118.700 -0.096 0.000 2.566 18 N HA 0.417 5.157 4.740 0.000 0.000 0.299 18 N C -0.922 174.516 175.510 -0.121 0.000 1.277 18 N CA -0.354 52.640 53.050 -0.094 0.000 0.965 18 N CB 0.676 39.113 38.487 -0.082 0.000 1.142 18 N HN 0.252 nan 8.380 nan 0.000 0.596 19 A N 0.644 123.394 122.820 -0.116 0.000 2.531 19 A HA 0.085 4.406 4.320 0.000 0.000 0.236 19 A C 0.173 177.618 177.584 -0.233 0.000 1.062 19 A CA 0.006 51.957 52.037 -0.143 0.000 0.760 19 A CB -0.176 18.762 19.000 -0.104 0.000 0.995 19 A HN 0.462 nan 8.150 nan 0.000 0.501 20 M N 3.119 122.502 119.600 -0.361 0.000 2.251 20 M HA 0.116 4.596 4.480 0.000 0.000 0.343 20 M C -1.863 174.061 176.300 -0.625 0.000 1.245 20 M CA -1.991 52.889 55.300 -0.701 0.000 1.061 20 M CB -0.302 31.509 32.600 -1.314 0.000 1.723 20 M HN 0.360 nan 8.290 nan 0.000 0.449 21 P HA 0.182 nan 4.420 nan 0.000 0.230 21 P C -1.455 175.843 177.300 -0.004 0.000 1.791 21 P CA 0.042 63.022 63.100 -0.200 0.000 1.020 21 P CB -0.768 30.858 31.700 -0.123 0.000 1.977 22 W N -0.411 120.912 121.300 0.038 0.000 3.137 22 W HA 0.501 5.161 4.660 -0.000 0.000 0.324 22 W C -1.846 174.705 176.519 0.052 0.000 1.253 22 W CA -1.952 55.457 57.345 0.106 0.000 1.183 22 W CB 0.100 29.576 29.460 0.027 0.000 1.424 22 W HN -0.056 nan 8.180 nan 0.000 0.566 23 N N 1.560 120.477 118.700 0.363 0.000 2.573 23 N HA 0.543 5.283 4.740 0.000 0.000 0.262 23 N C -1.523 174.005 175.510 0.030 0.000 1.029 23 N CA -0.409 52.738 53.050 0.161 0.000 0.882 23 N CB 0.744 39.291 38.487 0.099 0.000 1.204 23 N HN 0.542 nan 8.380 nan 0.000 0.519 24 L N 5.183 126.365 121.223 -0.069 0.000 2.551 24 L HA 0.361 4.701 4.340 0.000 0.000 0.248 24 L C -1.749 174.995 176.870 -0.210 0.000 1.509 24 L CA -1.432 53.256 54.840 -0.253 0.000 0.842 24 L CB 1.431 43.187 42.059 -0.505 0.000 1.087 24 L HN 0.423 nan 8.230 nan 0.000 0.512 25 P HA -0.175 nan 4.420 nan 0.000 0.219 25 P C 1.448 178.703 177.300 -0.074 0.000 1.146 25 P CA 1.125 64.182 63.100 -0.071 0.000 0.808 25 P CB 0.397 32.072 31.700 -0.042 0.000 0.779 26 A N -0.118 122.607 122.820 -0.158 0.000 1.969 26 A HA -0.192 4.128 4.320 0.000 0.000 0.218 26 A C 2.158 179.726 177.584 -0.027 0.000 1.169 26 A CA 1.946 53.917 52.037 -0.110 0.000 0.635 26 A CB -1.448 17.395 19.000 -0.261 0.000 0.810 26 A HN 0.178 nan 8.150 nan 0.000 0.445 27 D N -0.139 120.149 120.400 -0.187 0.000 2.123 27 D HA -0.078 4.562 4.640 0.000 0.000 0.200 27 D C 1.812 178.214 176.300 0.170 0.000 0.976 27 D CA 1.067 55.072 54.000 0.008 0.000 0.831 27 D CB -0.192 40.495 40.800 -0.189 0.000 0.974 27 D HN 0.391 nan 8.370 nan 0.000 0.469 28 L N 0.169 121.431 121.223 0.066 0.000 2.083 28 L HA -0.087 4.253 4.340 0.000 0.000 0.209 28 L C 2.643 179.625 176.870 0.186 0.000 1.083 28 L CA 1.074 55.988 54.840 0.123 0.000 0.752 28 L CB -0.614 41.464 42.059 0.032 0.000 0.899 28 L HN 0.078 nan 8.230 nan 0.000 0.433 29 A N 0.085 122.978 122.820 0.122 0.000 1.883 29 A HA -0.286 4.034 4.320 0.000 0.000 0.217 29 A C 2.192 179.843 177.584 0.112 0.000 1.186 29 A CA 1.750 53.847 52.037 0.099 0.000 0.624 29 A CB -1.187 17.856 19.000 0.071 0.000 0.822 29 A HN 0.729 nan 8.150 nan 0.000 0.444 30 W N -0.092 121.143 121.300 -0.108 0.000 2.338 30 W HA -0.258 4.402 4.660 0.000 0.000 0.304 30 W C 1.866 178.288 176.519 -0.162 0.000 1.212 30 W CA 1.823 59.020 57.345 -0.247 0.000 1.264 30 W CB -0.475 28.707 29.460 -0.464 0.000 1.142 30 W HN 0.420 nan 8.180 nan 0.000 0.512 31 F N 2.231 122.132 119.950 -0.080 0.000 2.126 31 F HA -0.206 4.321 4.527 0.000 0.000 0.299 31 F C 2.584 178.228 175.800 -0.261 0.000 1.096 31 F CA 2.905 60.782 58.000 -0.204 0.000 1.255 31 F CB -0.752 38.232 39.000 -0.028 0.000 0.997 31 F HN -0.208 nan 8.300 nan 0.000 0.479 32 K N 0.395 120.693 120.400 -0.170 0.000 2.007 32 K HA -0.209 4.111 4.320 0.000 0.000 0.206 32 K C 2.497 178.902 176.600 -0.326 0.000 1.047 32 K CA 1.353 57.490 56.287 -0.250 0.000 0.937 32 K CB -0.386 32.099 32.500 -0.024 0.000 0.718 32 K HN 0.241 nan 8.250 nan 0.000 0.438 33 R N 0.430 120.772 120.500 -0.263 0.000 2.139 33 R HA -0.106 4.234 4.340 0.000 0.000 0.243 33 R C 1.162 177.217 176.300 -0.408 0.000 1.145 33 R CA 1.775 57.712 56.100 -0.273 0.000 0.976 33 R CB -0.056 30.119 30.300 -0.208 0.000 0.866 33 R HN 0.273 nan 8.270 nan 0.000 0.449 34 N N -0.869 117.466 118.700 -0.608 0.000 2.280 34 N HA -0.023 4.717 4.740 0.000 0.000 0.192 34 N C 0.557 175.648 175.510 -0.699 0.000 1.109 34 N CA 1.186 53.796 53.050 -0.734 0.000 0.855 34 N CB 1.130 38.930 38.487 -1.144 0.000 0.974 34 N HN 0.420 nan 8.380 nan 0.000 0.482 35 T N -2.833 111.330 114.554 -0.651 0.000 2.959 35 T HA 0.195 4.545 4.350 0.000 0.000 0.254 35 T C 0.669 175.126 174.700 -0.404 0.000 1.003 35 T CA -0.346 61.396 62.100 -0.597 0.000 0.950 35 T CB 0.260 68.635 68.868 -0.822 0.000 1.090 35 T HN -0.174 nan 8.240 nan 0.000 0.503 36 L N 3.336 124.353 121.223 -0.342 0.000 2.543 36 L HA 0.144 4.484 4.340 0.000 0.000 0.285 36 L C 0.489 177.246 176.870 -0.187 0.000 1.236 36 L CA 1.124 55.828 54.840 -0.227 0.000 0.871 36 L CB -0.536 41.416 42.059 -0.178 0.000 1.121 36 L HN 0.365 nan 8.230 nan 0.000 0.501 37 D N 1.091 121.406 120.400 -0.142 0.000 3.039 37 D HA -0.222 4.418 4.640 0.000 0.000 0.222 37 D C -0.013 176.214 176.300 -0.121 0.000 1.179 37 D CA 1.125 55.056 54.000 -0.116 0.000 0.880 37 D CB -0.546 40.196 40.800 -0.097 0.000 1.115 37 D HN 0.628 nan 8.370 nan 0.000 0.416 38 K N -0.142 120.168 120.400 -0.150 0.000 2.346 38 K HA 0.604 4.924 4.320 0.000 0.000 0.238 38 K C -2.736 173.782 176.600 -0.135 0.000 1.039 38 K CA -1.675 54.525 56.287 -0.144 0.000 0.861 38 K CB 2.004 34.394 32.500 -0.182 0.000 1.278 38 K HN -0.183 nan 8.250 nan 0.000 0.460 39 P HA 0.115 nan 4.420 nan 0.000 0.290 39 P C -0.860 176.359 177.300 -0.134 0.000 1.276 39 P CA -0.604 62.428 63.100 -0.113 0.000 0.808 39 P CB 1.068 32.714 31.700 -0.091 0.000 0.966 40 V N 1.868 121.705 119.914 -0.128 0.000 2.409 40 V HA 0.580 4.700 4.120 0.000 0.000 0.291 40 V C -0.351 175.667 176.094 -0.127 0.000 1.020 40 V CA -0.725 61.502 62.300 -0.122 0.000 0.848 40 V CB 1.191 32.963 31.823 -0.084 0.000 0.990 40 V HN 0.307 nan 8.190 nan 0.000 0.430 41 I N 7.296 127.774 120.570 -0.153 0.000 2.339 41 I HA 0.664 4.834 4.170 0.000 0.000 0.290 41 I C 0.039 176.065 176.117 -0.153 0.000 0.994 41 I CA -0.375 60.815 61.300 -0.183 0.000 1.191 41 I CB 1.589 39.405 38.000 -0.306 0.000 1.343 41 I HN 0.898 nan 8.210 nan 0.000 0.458 42 M N 4.803 124.332 119.600 -0.118 0.000 2.520 42 M HA 0.747 5.227 4.480 0.000 0.000 0.283 42 M C -0.653 175.608 176.300 -0.065 0.000 1.237 42 M CA -0.638 54.613 55.300 -0.081 0.000 0.885 42 M CB 1.994 34.584 32.600 -0.016 0.000 1.727 42 M HN 0.441 nan 8.290 nan 0.000 0.468 43 G N 0.871 109.644 108.800 -0.045 0.000 2.547 43 G HA2 0.347 4.307 3.960 0.000 0.000 0.291 43 G HA3 0.347 4.307 3.960 0.000 0.000 0.291 43 G C 0.194 175.097 174.900 0.006 0.000 1.211 43 G CA -0.697 44.390 45.100 -0.022 0.000 0.950 43 G HN 0.963 nan 8.290 nan 0.000 0.504 44 R N -1.006 119.479 120.500 -0.024 0.000 2.117 44 R HA -0.143 4.197 4.340 0.000 0.000 0.243 44 R C 2.078 178.380 176.300 0.004 0.000 1.143 44 R CA 1.630 57.739 56.100 0.016 0.000 0.968 44 R CB -0.325 29.935 30.300 -0.067 0.000 0.863 44 R HN 0.718 nan 8.270 nan 0.000 0.444 45 H N -1.080 118.059 119.070 0.114 0.000 2.423 45 H HA -0.019 4.537 4.556 0.000 0.000 0.297 45 H C 1.924 177.284 175.328 0.054 0.000 1.075 45 H CA 1.672 57.765 56.048 0.075 0.000 1.342 45 H CB -0.232 29.552 29.762 0.037 0.000 1.395 45 H HN 0.209 nan 8.280 nan 0.000 0.530 46 T N 1.493 116.124 114.554 0.127 0.000 2.867 46 T HA -0.151 4.199 4.350 0.000 0.000 0.268 46 T C 1.746 176.507 174.700 0.102 0.000 1.057 46 T CA 0.789 62.935 62.100 0.076 0.000 1.136 46 T CB -0.297 68.588 68.868 0.028 0.000 0.874 46 T HN 0.591 nan 8.240 nan 0.000 0.466 47 W N 2.460 123.732 121.300 -0.046 0.000 2.392 47 W HA -0.101 4.559 4.660 0.001 0.000 0.279 47 W C 1.371 177.883 176.519 -0.012 0.000 1.225 47 W CA 0.940 58.250 57.345 -0.059 0.000 1.233 47 W CB -0.073 29.314 29.460 -0.122 0.000 1.122 47 W HN 0.423 nan 8.180 nan 0.000 0.561 48 E N 0.508 120.637 120.200 -0.119 0.000 2.107 48 E HA -0.175 4.175 4.350 0.000 0.000 0.191 48 E C 2.359 178.841 176.600 -0.198 0.000 0.982 48 E CA 1.863 58.141 56.400 -0.203 0.000 0.809 48 E CB -0.379 29.327 29.700 0.011 0.000 0.756 48 E HN 0.209 nan 8.360 nan 0.000 0.459 49 S N 0.587 116.217 115.700 -0.116 0.000 2.453 49 S HA -0.010 4.460 4.470 0.000 0.000 0.231 49 S C 1.982 176.488 174.600 -0.157 0.000 1.005 49 S CA 0.414 58.548 58.200 -0.110 0.000 0.949 49 S CB -0.174 62.987 63.200 -0.065 0.000 0.774 49 S HN 0.148 nan 8.310 nan 0.000 0.510 50 I N 1.433 121.877 120.570 -0.210 0.000 2.494 50 I HA 0.155 4.325 4.170 0.000 0.000 0.250 50 I C 2.230 178.136 176.117 -0.351 0.000 1.112 50 I CA 0.669 61.835 61.300 -0.223 0.000 1.438 50 I CB -0.922 36.986 38.000 -0.152 0.000 1.111 50 I HN 0.494 nan 8.210 nan 0.000 0.431 51 G N 2.488 110.914 108.800 -0.623 0.000 2.180 51 G HA2 -0.312 3.648 3.960 0.000 0.000 0.263 51 G HA3 -0.312 3.648 3.960 0.000 0.000 0.263 51 G C 0.409 174.950 174.900 -0.597 0.000 0.989 51 G CA 0.827 45.523 45.100 -0.673 0.000 0.692 51 G HN 0.618 nan 8.290 nan 0.000 0.526 52 R N -1.814 118.334 120.500 -0.586 0.000 2.687 52 R HA 0.492 4.833 4.340 0.000 0.000 0.265 52 R C -3.488 172.818 176.300 0.010 0.000 1.048 52 R CA -1.679 54.301 56.100 -0.199 0.000 0.884 52 R CB 0.379 30.629 30.300 -0.084 0.000 1.258 52 R HN -0.003 nan 8.270 nan 0.000 0.469 53 P HA 0.112 nan 4.420 nan 0.000 0.269 53 P C -0.495 176.891 177.300 0.144 0.000 1.209 53 P CA -0.185 63.085 63.100 0.284 0.000 0.776 53 P CB 0.480 32.293 31.700 0.189 0.000 0.876 54 L N 5.062 126.364 121.223 0.132 0.000 2.305 54 L HA 0.358 4.698 4.340 0.000 0.000 0.281 54 L C -2.013 174.885 176.870 0.046 0.000 1.085 54 L CA -2.105 52.791 54.840 0.093 0.000 0.813 54 L CB 0.707 42.841 42.059 0.125 0.000 1.157 54 L HN 0.202 nan 8.230 nan 0.000 0.436 55 P HA 0.148 nan 4.420 nan 0.000 0.274 55 P C 0.746 178.035 177.300 -0.019 0.000 1.231 55 P CA 0.050 63.154 63.100 0.007 0.000 0.790 55 P CB 0.975 32.679 31.700 0.006 0.000 0.951 56 G N 0.596 109.380 108.800 -0.027 0.000 2.175 56 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 56 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 56 G C 0.218 175.080 174.900 -0.064 0.000 0.979 56 G CA 0.223 45.295 45.100 -0.046 0.000 0.663 56 G HN 0.605 nan 8.290 nan 0.000 0.533 57 R N -0.661 119.804 120.500 -0.057 0.000 2.807 57 R HA 0.587 4.927 4.340 0.000 0.000 0.276 57 R C -0.130 176.128 176.300 -0.069 0.000 0.979 57 R CA -0.910 55.142 56.100 -0.079 0.000 0.928 57 R CB 1.358 31.599 30.300 -0.098 0.000 1.191 57 R HN 0.100 nan 8.270 nan 0.000 0.471 58 K N 2.071 122.421 120.400 -0.082 0.000 2.285 58 K HA 0.182 4.503 4.320 0.000 0.000 0.286 58 K C -0.907 175.631 176.600 -0.102 0.000 1.072 58 K CA -0.163 56.075 56.287 -0.083 0.000 0.913 58 K CB 0.475 32.928 32.500 -0.080 0.000 1.067 58 K HN 0.559 nan 8.250 nan 0.000 0.479 59 N N 5.978 124.608 118.700 -0.116 0.000 2.414 59 N HA 0.207 4.947 4.740 0.000 0.000 0.256 59 N C -0.733 174.616 175.510 -0.269 0.000 1.029 59 N CA -0.256 52.696 53.050 -0.164 0.000 0.948 59 N CB 1.026 39.430 38.487 -0.139 0.000 1.102 59 N HN 0.384 nan 8.380 nan 0.000 0.496 60 I N 3.599 124.012 120.570 -0.261 0.000 2.382 60 I HA 0.339 4.509 4.170 0.000 0.000 0.286 60 I C -0.649 175.252 176.117 -0.360 0.000 1.002 60 I CA -0.746 60.379 61.300 -0.291 0.000 1.135 60 I CB 1.222 39.119 38.000 -0.171 0.000 1.288 60 I HN 0.281 nan 8.210 nan 0.000 0.448 61 I N 7.104 127.336 120.570 -0.563 0.000 2.378 61 I HA 0.326 4.496 4.170 0.000 0.000 0.291 61 I C -0.135 175.839 176.117 -0.237 0.000 0.992 61 I CA -0.241 60.730 61.300 -0.547 0.000 1.154 61 I CB 1.393 38.696 38.000 -1.162 0.000 1.315 61 I HN 0.344 nan 8.210 nan 0.000 0.448 62 L N 5.087 126.254 121.223 -0.093 0.000 2.331 62 L HA 0.552 4.892 4.340 0.000 0.000 0.278 62 L C 0.276 177.198 176.870 0.086 0.000 1.106 62 L CA 0.159 55.015 54.840 0.027 0.000 0.824 62 L CB 1.063 43.154 42.059 0.054 0.000 1.142 62 L HN 0.709 nan 8.230 nan 0.000 0.443 63 S N 0.202 115.984 115.700 0.137 0.000 2.560 63 S HA 0.131 4.601 4.470 0.000 0.000 0.283 63 S C 0.338 174.986 174.600 0.081 0.000 1.141 63 S CA -0.269 58.013 58.200 0.136 0.000 0.902 63 S CB 1.457 64.810 63.200 0.256 0.000 1.104 63 S HN 0.662 nan 8.310 nan 0.000 0.454 64 S N 2.962 118.686 115.700 0.039 0.000 2.607 64 S HA 0.223 4.693 4.470 0.000 0.000 0.224 64 S C 0.445 175.041 174.600 -0.007 0.000 0.969 64 S CA 0.126 58.337 58.200 0.019 0.000 0.927 64 S CB -0.122 63.086 63.200 0.014 0.000 0.772 64 S HN 0.602 nan 8.310 nan 0.000 0.533 65 Q N 0.983 120.767 119.800 -0.028 0.000 2.458 65 Q HA 0.580 4.920 4.340 0.000 0.000 0.282 65 Q C -2.989 172.910 176.000 -0.168 0.000 1.106 65 Q CA -2.310 53.443 55.803 -0.082 0.000 0.814 65 Q CB 0.950 29.633 28.738 -0.091 0.000 1.425 65 Q HN 0.091 nan 8.270 nan 0.000 0.437 66 P HA 0.089 nan 4.420 nan 0.000 0.269 66 P C -0.092 176.795 177.300 -0.689 0.000 1.209 66 P CA 0.107 62.996 63.100 -0.352 0.000 0.776 66 P CB 0.321 31.864 31.700 -0.262 0.000 0.876 67 G N 0.432 108.530 108.800 -1.169 0.000 2.599 67 G HA2 0.367 4.327 3.960 0.000 0.000 0.264 67 G HA3 0.367 4.327 3.960 0.000 0.000 0.264 67 G C 0.529 174.757 174.900 -1.119 0.000 1.200 67 G CA -0.256 43.430 45.100 -2.357 0.000 0.896 67 G HN 0.520 nan 8.290 nan 0.000 0.536 68 T N -2.688 111.355 114.554 -0.853 0.000 3.129 68 T HA 0.269 4.620 4.350 0.000 0.000 0.267 68 T C -0.094 174.698 174.700 0.154 0.000 1.018 68 T CA -0.151 61.854 62.100 -0.158 0.000 0.903 68 T CB 0.309 69.160 68.868 -0.029 0.000 1.067 68 T HN 0.444 nan 8.240 nan 0.000 0.549 69 D N 1.292 121.871 120.400 0.299 0.000 2.966 69 D HA 0.154 4.794 4.640 0.000 0.000 0.222 69 D C -0.592 175.891 176.300 0.305 0.000 1.292 69 D CA -0.386 53.815 54.000 0.336 0.000 0.907 69 D CB 2.117 43.206 40.800 0.482 0.000 1.621 69 D HN 0.103 nan 8.370 nan 0.000 0.557 70 D N 2.481 122.985 120.400 0.173 0.000 2.348 70 D HA -0.064 4.576 4.640 0.000 0.000 0.216 70 D C 1.476 177.837 176.300 0.102 0.000 0.970 70 D CA 0.506 54.584 54.000 0.129 0.000 0.889 70 D CB 0.013 40.857 40.800 0.074 0.000 0.912 70 D HN 0.286 nan 8.370 nan 0.000 0.524 71 R N 0.237 120.799 120.500 0.103 0.000 2.115 71 R HA 0.048 4.388 4.340 0.000 0.000 0.230 71 R C 1.016 177.302 176.300 -0.023 0.000 1.111 71 R CA 1.059 57.194 56.100 0.058 0.000 0.976 71 R CB -0.154 30.208 30.300 0.104 0.000 0.870 71 R HN 0.347 nan 8.270 nan 0.000 0.445 72 V N -3.234 116.607 119.914 -0.122 0.000 3.181 72 V HA 0.478 4.598 4.120 0.000 0.000 0.314 72 V C -0.174 175.709 176.094 -0.351 0.000 1.173 72 V CA -0.958 61.152 62.300 -0.318 0.000 1.052 72 V CB 2.059 33.478 31.823 -0.672 0.000 1.123 72 V HN -0.183 nan 8.190 nan 0.000 0.454 73 T N 1.536 115.838 114.554 -0.420 0.000 2.799 73 T HA 0.525 4.875 4.350 0.000 0.000 0.286 73 T C -1.149 173.249 174.700 -0.504 0.000 0.973 73 T CA 0.316 62.234 62.100 -0.303 0.000 1.035 73 T CB 0.601 69.367 68.868 -0.171 0.000 0.932 73 T HN 0.677 nan 8.240 nan 0.000 0.469 74 W N 3.021 124.230 121.300 -0.153 0.000 2.478 74 W HA 0.611 5.271 4.660 -0.000 0.000 0.318 74 W C -0.293 176.173 176.519 -0.089 0.000 1.062 74 W CA -0.758 56.501 57.345 -0.142 0.000 1.210 74 W CB 1.104 30.481 29.460 -0.138 0.000 1.325 74 W HN 0.527 nan 8.180 nan 0.000 0.496 75 V N 0.391 120.393 119.914 0.147 0.000 3.078 75 V HA 0.575 4.695 4.120 0.000 0.000 0.311 75 V C 0.219 176.372 176.094 0.099 0.000 1.138 75 V CA -1.471 60.884 62.300 0.092 0.000 1.007 75 V CB 2.145 33.997 31.823 0.048 0.000 1.045 75 V HN 0.724 nan 8.190 nan 0.000 0.432 76 K N 0.821 121.263 120.400 0.069 0.000 2.358 76 K HA 0.483 4.803 4.320 0.000 0.000 0.200 76 K C 0.399 177.024 176.600 0.041 0.000 1.030 76 K CA 0.574 56.892 56.287 0.052 0.000 1.097 76 K CB 0.564 33.084 32.500 0.034 0.000 0.862 76 K HN 1.107 nan 8.250 nan 0.000 0.534 77 S N -1.390 114.337 115.700 0.044 0.000 2.615 77 S HA 0.241 4.711 4.470 0.000 0.000 0.269 77 S C 0.763 175.391 174.600 0.046 0.000 1.161 77 S CA -0.759 57.460 58.200 0.031 0.000 0.817 77 S CB 1.461 64.669 63.200 0.013 0.000 1.131 77 S HN -0.185 nan 8.310 nan 0.000 0.467 78 V N 1.405 121.325 119.914 0.010 0.000 2.261 78 V HA -0.131 3.989 4.120 0.000 0.000 0.246 78 V C 2.163 178.275 176.094 0.030 0.000 1.047 78 V CA 2.314 64.606 62.300 -0.012 0.000 1.015 78 V CB -0.846 30.829 31.823 -0.246 0.000 0.642 78 V HN 0.929 nan 8.190 nan 0.000 0.446 79 D N -0.354 120.044 120.400 -0.003 0.000 2.218 79 D HA -0.172 4.468 4.640 0.000 0.000 0.204 79 D C 2.114 178.437 176.300 0.040 0.000 0.976 79 D CA 1.178 55.189 54.000 0.018 0.000 0.853 79 D CB -0.033 40.769 40.800 0.003 0.000 0.939 79 D HN 0.586 nan 8.370 nan 0.000 0.481 80 E N 0.454 120.678 120.200 0.041 0.000 2.285 80 E HA -0.017 4.333 4.350 0.000 0.000 0.194 80 E C 2.102 178.733 176.600 0.051 0.000 0.997 80 E CA 0.356 56.780 56.400 0.040 0.000 0.845 80 E CB 0.139 29.861 29.700 0.037 0.000 0.782 80 E HN 0.150 nan 8.360 nan 0.000 0.491 81 A N 1.272 124.143 122.820 0.084 0.000 1.865 81 A HA -0.205 4.115 4.320 0.000 0.000 0.217 81 A C 2.124 179.763 177.584 0.091 0.000 1.191 81 A CA 1.180 53.279 52.037 0.103 0.000 0.623 81 A CB -0.563 18.566 19.000 0.216 0.000 0.826 81 A HN 0.131 nan 8.150 nan 0.000 0.444 82 I N -0.327 120.323 120.570 0.133 0.000 2.090 82 I HA -0.279 3.891 4.170 0.000 0.000 0.236 82 I C 3.015 179.164 176.117 0.053 0.000 1.064 82 I CA 1.147 62.513 61.300 0.110 0.000 1.324 82 I CB -0.491 37.593 38.000 0.140 0.000 1.044 82 I HN 0.350 nan 8.210 nan 0.000 0.399 83 A N 0.764 123.611 122.820 0.045 0.000 1.997 83 A HA -0.284 4.036 4.320 0.000 0.000 0.221 83 A C 2.405 179.998 177.584 0.014 0.000 1.172 83 A CA 2.192 54.245 52.037 0.026 0.000 0.645 83 A CB -0.947 18.067 19.000 0.023 0.000 0.813 83 A HN 0.515 nan 8.150 nan 0.000 0.454 84 A N -1.796 121.032 122.820 0.012 0.000 2.168 84 A HA -0.021 4.299 4.320 0.000 0.000 0.215 84 A C 2.083 179.657 177.584 -0.016 0.000 1.152 84 A CA 1.315 53.349 52.037 -0.004 0.000 0.716 84 A CB -0.986 18.007 19.000 -0.011 0.000 0.794 84 A HN 0.611 nan 8.150 nan 0.000 0.465 85 C N -1.684 117.610 119.300 -0.010 0.000 2.450 85 C HA 0.406 4.866 4.460 0.000 0.000 0.279 85 C C 1.877 176.857 174.990 -0.017 0.000 1.335 85 C CA 0.499 59.505 59.018 -0.020 0.000 1.749 85 C CB -1.465 26.267 27.740 -0.014 0.000 1.963 85 C HN 1.059 nan 8.230 nan 0.000 0.501 86 G N 0.725 109.521 108.800 -0.006 0.000 2.642 86 G HA2 -0.177 3.783 3.960 0.000 0.000 0.231 86 G HA3 -0.177 3.783 3.960 0.000 0.000 0.231 86 G C -0.769 174.129 174.900 -0.004 0.000 1.338 86 G CA 0.153 45.249 45.100 -0.006 0.000 0.883 86 G HN 0.438 nan 8.290 nan 0.000 0.570 87 D N 0.276 120.673 120.400 -0.006 0.000 2.313 87 D HA 0.505 5.145 4.640 0.000 0.000 0.239 87 D C 0.414 176.708 176.300 -0.010 0.000 1.142 87 D CA 0.420 54.417 54.000 -0.004 0.000 0.847 87 D CB 0.792 41.590 40.800 -0.003 0.000 1.082 87 D HN 1.537 nan 8.370 nan 0.000 0.480 88 V N 2.090 121.998 119.914 -0.009 0.000 2.971 88 V HA 0.547 4.667 4.120 0.000 0.000 0.309 88 V C -1.921 174.166 176.094 -0.011 0.000 1.130 88 V CA -1.449 60.840 62.300 -0.017 0.000 0.964 88 V CB 1.533 33.338 31.823 -0.029 0.000 1.029 88 V HN 0.290 nan 8.190 nan 0.000 0.427 89 P HA 0.053 nan 4.420 nan 0.000 0.216 89 P C 0.188 177.485 177.300 -0.004 0.000 1.153 89 P CA 1.131 64.225 63.100 -0.009 0.000 0.848 89 P CB 0.410 32.100 31.700 -0.017 0.000 0.787 90 E N -0.764 119.425 120.200 -0.019 0.000 2.308 90 E HA 0.490 4.840 4.350 0.000 0.000 0.275 90 E C -1.209 175.364 176.600 -0.045 0.000 0.890 90 E CA -0.638 55.751 56.400 -0.018 0.000 0.754 90 E CB 1.736 31.424 29.700 -0.020 0.000 1.207 90 E HN -0.100 nan 8.360 nan 0.000 0.426 91 I N 4.044 124.593 120.570 -0.036 0.000 2.433 91 I HA 0.361 4.531 4.170 0.000 0.000 0.292 91 I C -0.431 175.631 176.117 -0.091 0.000 1.001 91 I CA -0.953 60.306 61.300 -0.068 0.000 1.119 91 I CB 1.503 39.477 38.000 -0.043 0.000 1.289 91 I HN 0.374 nan 8.210 nan 0.000 0.438 92 M N 6.478 125.992 119.600 -0.143 0.000 2.167 92 M HA 0.391 4.871 4.480 0.000 0.000 0.333 92 M C -0.683 175.529 176.300 -0.147 0.000 1.030 92 M CA -0.766 54.441 55.300 -0.155 0.000 0.963 92 M CB 1.570 34.026 32.600 -0.239 0.000 1.589 92 M HN 0.149 nan 8.290 nan 0.000 0.431 93 V N 5.731 125.585 119.914 -0.100 0.000 2.364 93 V HA 0.291 4.411 4.120 0.000 0.000 0.272 93 V C 1.211 177.400 176.094 0.159 0.000 1.036 93 V CA -0.274 61.969 62.300 -0.096 0.000 0.880 93 V CB 0.869 32.593 31.823 -0.166 0.000 0.991 93 V HN 0.880 nan 8.190 nan 0.000 0.460 94 I N 2.027 122.658 120.570 0.101 0.000 3.941 94 I HA 0.742 4.912 4.170 0.000 0.000 0.335 94 I C 0.637 176.802 176.117 0.079 0.000 1.402 94 I CA 0.090 61.527 61.300 0.229 0.000 1.112 94 I CB 0.172 38.348 38.000 0.293 0.000 1.043 94 I HN 0.700 nan 8.210 nan 0.000 0.395 95 G N 0.170 108.732 108.800 -0.397 0.000 2.340 95 G HA2 0.275 4.235 3.960 0.000 0.000 0.527 95 G HA3 0.275 4.235 3.960 0.000 0.000 0.527 95 G C -0.458 174.167 174.900 -0.459 0.000 1.381 95 G CA -0.522 44.141 45.100 -0.728 0.000 1.001 95 G HN 0.430 nan 8.290 nan 0.000 0.626 96 G N -0.855 107.750 108.800 -0.325 0.000 2.882 96 G HA2 0.640 4.600 3.960 0.000 0.000 0.164 96 G HA3 0.640 4.600 3.960 0.000 0.000 0.164 96 G C 1.534 176.255 174.900 -0.299 0.000 1.429 96 G CA 0.816 45.756 45.100 -0.266 0.000 1.059 96 G HN 1.795 nan 8.290 nan 0.000 0.581 97 G N -0.559 108.231 108.800 -0.018 0.000 2.453 97 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 97 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 97 G C 1.783 176.723 174.900 0.067 0.000 1.201 97 G CA 1.246 46.401 45.100 0.091 0.000 0.784 97 G HN 0.530 nan 8.290 nan 0.000 0.545 98 R N -0.047 120.487 120.500 0.056 0.000 2.091 98 R HA -0.079 4.261 4.340 0.000 0.000 0.238 98 R C 2.651 178.995 176.300 0.074 0.000 1.136 98 R CA 1.733 57.873 56.100 0.067 0.000 0.959 98 R CB -0.427 29.917 30.300 0.073 0.000 0.856 98 R HN 0.263 nan 8.270 nan 0.000 0.437 99 V N 0.278 120.213 119.914 0.037 0.000 2.343 99 V HA -0.261 3.859 4.120 0.000 0.000 0.247 99 V C 2.073 178.312 176.094 0.241 0.000 1.051 99 V CA 1.709 64.081 62.300 0.119 0.000 1.036 99 V CB -0.838 30.982 31.823 -0.005 0.000 0.654 99 V HN 0.310 nan 8.190 nan 0.000 0.451 100 Y N 1.025 121.395 120.300 0.116 0.000 2.207 100 Y HA -0.196 4.354 4.550 -0.000 0.000 0.287 100 Y C 2.578 178.472 175.900 -0.009 0.000 1.156 100 Y CA 1.286 59.404 58.100 0.030 0.000 1.182 100 Y CB -0.790 37.581 38.460 -0.148 0.000 0.979 100 Y HN 0.396 nan 8.280 nan 0.000 0.521 101 E N -0.349 119.936 120.200 0.142 0.000 2.072 101 E HA -0.219 4.131 4.350 0.000 0.000 0.191 101 E C 2.100 178.746 176.600 0.077 0.000 0.985 101 E CA 1.263 57.707 56.400 0.072 0.000 0.801 101 E CB -0.183 29.550 29.700 0.055 0.000 0.750 101 E HN 0.612 nan 8.360 nan 0.000 0.452 102 Q N -0.266 119.584 119.800 0.084 0.000 2.079 102 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 102 Q C 1.824 177.788 176.000 -0.061 0.000 0.974 102 Q CA 1.192 56.981 55.803 -0.022 0.000 0.840 102 Q CB -0.092 28.592 28.738 -0.091 0.000 0.898 102 Q HN 0.263 nan 8.270 nan 0.000 0.430 103 F N 0.240 120.238 119.950 0.081 0.000 2.367 103 F HA -0.076 4.451 4.527 0.000 0.000 0.298 103 F C 1.943 177.813 175.800 0.116 0.000 1.094 103 F CA 0.168 58.229 58.000 0.101 0.000 1.409 103 F CB -0.186 38.887 39.000 0.122 0.000 1.064 103 F HN 0.059 nan 8.300 nan 0.000 0.528 104 L N 1.591 122.973 121.223 0.266 0.000 2.137 104 L HA -0.175 4.165 4.340 0.000 0.000 0.213 104 L C -0.839 176.176 176.870 0.241 0.000 1.085 104 L CA 2.170 57.138 54.840 0.214 0.000 0.760 104 L CB -1.634 40.490 42.059 0.109 0.000 0.893 104 L HN -0.049 nan 8.230 nan 0.000 0.434 105 P HA -0.103 nan 4.420 nan 0.000 0.222 105 P C 1.067 178.451 177.300 0.141 0.000 1.153 105 P CA 1.418 64.602 63.100 0.140 0.000 0.798 105 P CB 0.023 31.767 31.700 0.074 0.000 0.796 106 K N -0.768 119.730 120.400 0.164 0.000 2.400 106 K HA 0.263 4.583 4.320 0.000 0.000 0.194 106 K C 0.964 177.692 176.600 0.214 0.000 1.033 106 K CA -0.098 56.290 56.287 0.167 0.000 1.021 106 K CB -0.009 32.591 32.500 0.167 0.000 0.808 106 K HN 0.022 nan 8.250 nan 0.000 0.505 107 A N 1.598 124.584 122.820 0.276 0.000 2.462 107 A HA 0.014 4.334 4.320 0.000 0.000 0.243 107 A C 0.762 178.546 177.584 0.334 0.000 1.076 107 A CA -0.105 52.116 52.037 0.306 0.000 0.773 107 A CB 0.397 19.593 19.000 0.328 0.000 1.010 107 A HN 0.116 nan 8.150 nan 0.000 0.493 108 Q N 0.457 120.424 119.800 0.279 0.000 2.378 108 Q HA 0.188 4.528 4.340 0.000 0.000 0.229 108 Q C 0.261 176.481 176.000 0.367 0.000 0.882 108 Q CA 0.769 56.712 55.803 0.233 0.000 0.936 108 Q CB 0.462 29.278 28.738 0.129 0.000 1.092 108 Q HN 0.753 nan 8.270 nan 0.000 0.535 109 K N 0.287 120.884 120.400 0.328 0.000 2.508 109 K HA 0.600 4.920 4.320 0.000 0.000 0.260 109 K C -1.610 174.992 176.600 0.003 0.000 0.949 109 K CA -0.417 55.992 56.287 0.203 0.000 0.834 109 K CB 1.694 34.234 32.500 0.066 0.000 1.365 109 K HN -0.093 nan 8.250 nan 0.000 0.437 110 L N 3.219 124.300 121.223 -0.237 0.000 2.386 110 L HA 0.486 4.826 4.340 0.000 0.000 0.271 110 L C -1.355 175.335 176.870 -0.300 0.000 0.993 110 L CA -0.999 53.659 54.840 -0.304 0.000 0.819 110 L CB 1.624 43.319 42.059 -0.607 0.000 1.294 110 L HN 0.616 nan 8.230 nan 0.000 0.414 111 Y N 3.570 123.811 120.300 -0.097 0.000 2.575 111 Y HA 0.516 5.066 4.550 0.000 0.000 0.326 111 Y C -0.177 175.756 175.900 0.055 0.000 0.979 111 Y CA -0.420 57.715 58.100 0.058 0.000 1.286 111 Y CB 1.015 39.475 38.460 -0.000 0.000 1.093 111 Y HN 0.282 nan 8.280 nan 0.000 0.501 112 L N 2.457 123.746 121.223 0.110 0.000 2.334 112 L HA 0.706 5.046 4.340 0.000 0.000 0.272 112 L C -0.140 176.673 176.870 -0.095 0.000 1.020 112 L CA -0.747 53.997 54.840 -0.161 0.000 0.812 112 L CB 1.984 43.742 42.059 -0.502 0.000 1.264 112 L HN 0.383 nan 8.230 nan 0.000 0.439 113 T N 0.421 114.836 114.554 -0.232 0.000 2.930 113 T HA 0.307 4.657 4.350 0.000 0.000 0.313 113 T C -0.556 173.963 174.700 -0.303 0.000 1.019 113 T CA -0.553 61.466 62.100 -0.136 0.000 1.004 113 T CB 0.138 69.008 68.868 0.003 0.000 0.987 113 T HN 0.346 nan 8.240 nan 0.000 0.456 114 H N 4.002 123.054 119.070 -0.030 0.000 2.846 114 H HA 0.339 4.895 4.556 0.000 0.000 0.278 114 H C 0.056 175.362 175.328 -0.036 0.000 1.117 114 H CA -0.197 55.840 56.048 -0.018 0.000 1.406 114 H CB 0.563 30.331 29.762 0.010 0.000 1.445 114 H HN 0.485 nan 8.280 nan 0.000 0.469 115 I N 2.998 123.579 120.570 0.019 0.000 2.353 115 I HA 0.012 4.182 4.170 0.000 0.000 0.293 115 I C 0.568 176.722 176.117 0.061 0.000 0.992 115 I CA -0.511 60.764 61.300 -0.042 0.000 1.268 115 I CB 1.262 39.070 38.000 -0.320 0.000 1.387 115 I HN 0.380 nan 8.210 nan 0.000 0.478 116 D N 7.236 127.692 120.400 0.094 0.000 2.688 116 D HA 0.364 5.004 4.640 0.000 0.000 0.228 116 D C -0.179 176.201 176.300 0.133 0.000 1.116 116 D CA 0.243 54.323 54.000 0.133 0.000 1.023 116 D CB 0.521 41.426 40.800 0.175 0.000 1.100 116 D HN 0.567 nan 8.370 nan 0.000 0.487 117 A N 1.321 124.191 122.820 0.084 0.000 2.455 117 A HA 0.465 4.785 4.320 0.000 0.000 0.300 117 A C -0.542 177.088 177.584 0.077 0.000 1.040 117 A CA -0.788 51.270 52.037 0.035 0.000 0.697 117 A CB 2.038 20.942 19.000 -0.160 0.000 1.265 117 A HN 0.177 nan 8.150 nan 0.000 0.407 118 E N 1.246 121.489 120.200 0.072 0.000 2.114 118 E HA 0.527 4.878 4.350 0.000 0.000 0.266 118 E C -0.821 175.798 176.600 0.032 0.000 0.896 118 E CA -0.509 55.927 56.400 0.061 0.000 0.750 118 E CB 1.295 31.033 29.700 0.063 0.000 1.121 118 E HN 0.925 nan 8.360 nan 0.000 0.413 119 V N 1.279 121.197 119.914 0.007 0.000 2.962 119 V HA 0.534 4.654 4.120 0.000 0.000 0.313 119 V C -0.586 175.486 176.094 -0.037 0.000 1.099 119 V CA -0.899 61.378 62.300 -0.039 0.000 0.971 119 V CB 2.069 33.822 31.823 -0.117 0.000 1.028 119 V HN 0.557 nan 8.190 nan 0.000 0.430 120 E N 2.455 122.628 120.200 -0.045 0.000 1.996 120 E HA 0.566 4.916 4.350 0.000 0.000 0.280 120 E C 0.097 176.651 176.600 -0.075 0.000 1.092 120 E CA 0.400 56.778 56.400 -0.037 0.000 0.862 120 E CB 1.149 30.832 29.700 -0.028 0.000 1.066 120 E HN 1.091 nan 8.360 nan 0.000 0.396 121 G N 1.780 110.520 108.800 -0.099 0.000 2.730 121 G HA2 0.263 4.223 3.960 0.000 0.000 0.289 121 G HA3 0.263 4.223 3.960 0.000 0.000 0.289 121 G C 0.021 174.828 174.900 -0.156 0.000 1.341 121 G CA -0.670 44.345 45.100 -0.142 0.000 0.932 121 G HN 0.392 nan 8.290 nan 0.000 0.481 122 D N -1.896 118.422 120.400 -0.136 0.000 2.369 122 D HA 0.181 4.821 4.640 0.000 0.000 0.211 122 D C 0.458 176.702 176.300 -0.093 0.000 1.077 122 D CA 0.046 53.997 54.000 -0.082 0.000 0.842 122 D CB 0.634 41.406 40.800 -0.047 0.000 0.947 122 D HN 0.194 nan 8.370 nan 0.000 0.509 123 T N -0.416 114.026 114.554 -0.187 0.000 2.881 123 T HA 0.436 4.786 4.350 0.000 0.000 0.290 123 T C -1.336 173.273 174.700 -0.150 0.000 1.000 123 T CA -0.594 61.460 62.100 -0.078 0.000 0.978 123 T CB 1.495 70.358 68.868 -0.007 0.000 0.997 123 T HN 0.080 nan 8.240 nan 0.000 0.443 124 H N 0.516 119.669 119.070 0.138 0.000 2.679 124 H HA 0.594 5.150 4.556 0.000 0.000 0.367 124 H C -0.713 174.764 175.328 0.249 0.000 1.162 124 H CA -0.731 55.430 56.048 0.188 0.000 1.181 124 H CB 1.149 31.000 29.762 0.148 0.000 1.693 124 H HN 0.559 nan 8.280 nan 0.000 0.538 125 F N 3.522 123.651 119.950 0.298 0.000 2.450 125 F HA 0.268 4.795 4.527 0.000 0.000 0.339 125 F C -2.122 173.816 175.800 0.230 0.000 1.146 125 F CA -1.905 56.235 58.000 0.234 0.000 1.267 125 F CB 0.616 39.703 39.000 0.146 0.000 1.178 125 F HN 0.362 nan 8.300 nan 0.000 0.585 126 P HA 0.100 nan 4.420 nan 0.000 0.276 126 P C -1.309 176.112 177.300 0.202 0.000 1.244 126 P CA -0.326 62.735 63.100 -0.065 0.000 0.801 126 P CB 0.648 32.250 31.700 -0.163 0.000 1.006 127 D N 0.299 120.813 120.400 0.189 0.000 2.368 127 D HA 0.200 4.840 4.640 0.000 0.000 0.240 127 D C -0.928 175.578 176.300 0.342 0.000 1.169 127 D CA 0.533 54.662 54.000 0.215 0.000 0.906 127 D CB 0.049 40.910 40.800 0.102 0.000 1.187 127 D HN 0.364 nan 8.370 nan 0.000 0.435 128 Y N -1.034 119.385 120.300 0.198 0.000 2.482 128 Y HA 0.415 4.965 4.550 0.000 0.000 0.334 128 Y C -0.997 175.067 175.900 0.273 0.000 1.091 128 Y CA -1.105 57.154 58.100 0.264 0.000 1.027 128 Y CB 0.856 39.465 38.460 0.248 0.000 1.306 128 Y HN 0.081 nan 8.280 nan 0.000 0.446 129 E N 5.148 125.588 120.200 0.400 0.000 2.180 129 E HA 0.174 4.524 4.350 0.000 0.000 0.283 129 E C -2.004 174.865 176.600 0.449 0.000 1.061 129 E CA -1.839 54.722 56.400 0.269 0.000 0.861 129 E CB 1.647 31.462 29.700 0.192 0.000 1.056 129 E HN 0.566 nan 8.360 nan 0.000 0.407 130 P HA -0.135 nan 4.420 nan 0.000 0.217 130 P C 0.788 178.252 177.300 0.273 0.000 1.150 130 P CA 0.818 64.134 63.100 0.359 0.000 0.832 130 P CB 0.264 32.067 31.700 0.172 0.000 0.787 131 D N -0.835 119.659 120.400 0.157 0.000 2.370 131 D HA -0.107 4.533 4.640 0.000 0.000 0.256 131 D C 0.369 176.687 176.300 0.030 0.000 1.197 131 D CA 0.715 54.764 54.000 0.081 0.000 0.922 131 D CB -0.675 40.156 40.800 0.051 0.000 0.911 131 D HN 0.032 nan 8.370 nan 0.000 0.517 132 D N -1.550 118.859 120.400 0.014 0.000 2.335 132 D HA 0.072 4.712 4.640 0.000 0.000 0.284 132 D C -0.378 175.603 176.300 -0.532 0.000 1.096 132 D CA -0.020 53.821 54.000 -0.266 0.000 0.844 132 D CB 0.102 40.692 40.800 -0.351 0.000 1.454 132 D HN 0.169 nan 8.370 nan 0.000 0.526 133 W N 1.931 123.304 121.300 0.121 0.000 2.606 133 W HA 0.453 5.113 4.660 0.000 0.000 0.332 133 W C 0.214 176.788 176.519 0.092 0.000 1.052 133 W CA -0.759 56.653 57.345 0.112 0.000 1.223 133 W CB 1.637 31.195 29.460 0.164 0.000 1.383 133 W HN -0.334 nan 8.180 nan 0.000 0.524 134 E N 1.999 122.383 120.200 0.307 0.000 2.165 134 E HA 0.243 4.593 4.350 0.000 0.000 0.266 134 E C -0.805 175.921 176.600 0.209 0.000 0.889 134 E CA -0.453 56.066 56.400 0.198 0.000 0.756 134 E CB 1.678 31.447 29.700 0.115 0.000 1.131 134 E HN 0.274 nan 8.360 nan 0.000 0.411 135 S N 3.268 119.076 115.700 0.180 0.000 2.465 135 S HA 0.067 4.537 4.470 0.000 0.000 0.280 135 S C 0.780 175.463 174.600 0.139 0.000 1.232 135 S CA -0.254 58.041 58.200 0.158 0.000 1.066 135 S CB 0.217 63.494 63.200 0.128 0.000 0.929 135 S HN 0.494 nan 8.310 nan 0.000 0.494 136 V N 3.870 123.881 119.914 0.161 0.000 3.427 136 V HA 0.618 4.738 4.120 0.000 0.000 0.305 136 V C -0.224 176.034 176.094 0.274 0.000 1.412 136 V CA -0.253 62.147 62.300 0.166 0.000 1.086 136 V CB -1.034 30.867 31.823 0.130 0.000 0.964 136 V HN 0.723 nan 8.190 nan 0.000 0.439 137 F N 0.072 120.067 119.950 0.075 0.000 2.765 137 F HA 0.634 5.161 4.527 -0.000 0.000 0.313 137 F C -1.123 174.741 175.800 0.107 0.000 1.136 137 F CA 0.366 58.423 58.000 0.095 0.000 0.952 137 F CB 1.067 40.142 39.000 0.126 0.000 1.268 137 F HN 0.148 nan 8.300 nan 0.000 0.441 138 S N 4.057 119.229 115.700 -0.881 0.000 2.560 138 S HA 0.577 5.047 4.470 0.000 0.000 0.283 138 S C -2.121 172.062 174.600 -0.695 0.000 1.141 138 S CA -0.168 57.711 58.200 -0.534 0.000 0.902 138 S CB 1.665 64.759 63.200 -0.176 0.000 1.104 138 S HN 1.139 nan 8.310 nan 0.000 0.454 139 E N 3.948 123.924 120.200 -0.375 0.000 2.343 139 E HA 0.409 4.759 4.350 0.000 0.000 0.288 139 E C -1.796 174.649 176.600 -0.259 0.000 0.907 139 E CA -0.745 55.478 56.400 -0.295 0.000 0.792 139 E CB 1.014 30.580 29.700 -0.223 0.000 1.275 139 E HN 0.555 nan 8.360 nan 0.000 0.402 140 F N 4.479 124.143 119.950 -0.477 0.000 2.378 140 F HA 0.536 5.064 4.527 0.000 0.000 0.325 140 F C -0.715 174.552 175.800 -0.887 0.000 1.097 140 F CA 0.058 57.727 58.000 -0.553 0.000 1.079 140 F CB 0.998 39.780 39.000 -0.363 0.000 1.240 140 F HN 0.493 nan 8.300 nan 0.000 0.519 141 H N 2.835 120.831 119.070 -1.791 0.000 3.026 141 H HA 0.160 4.716 4.556 0.000 0.000 0.352 141 H C -1.187 173.172 175.328 -1.614 0.000 1.090 141 H CA -0.896 54.289 56.048 -1.438 0.000 1.268 141 H CB 1.599 30.476 29.762 -1.475 0.000 1.816 141 H HN 0.588 nan 8.280 nan 0.000 0.518 142 D N 1.044 121.017 120.400 -0.713 0.000 2.360 142 D HA 0.278 4.918 4.640 0.000 0.000 0.242 142 D C 0.574 176.750 176.300 -0.206 0.000 1.184 142 D CA -0.078 53.715 54.000 -0.346 0.000 0.930 142 D CB 1.485 42.245 40.800 -0.066 0.000 1.161 142 D HN 0.613 nan 8.370 nan 0.000 0.447 143 A N 1.203 123.977 122.820 -0.078 0.000 2.346 143 A HA 0.361 4.681 4.320 0.000 0.000 0.255 143 A C 0.231 177.812 177.584 -0.006 0.000 1.113 143 A CA 0.164 52.198 52.037 -0.006 0.000 0.798 143 A CB 0.372 19.363 19.000 -0.014 0.000 1.073 143 A HN 0.743 nan 8.150 nan 0.000 0.502 144 D N -3.259 117.140 120.400 -0.002 0.000 3.734 144 D HA 0.385 5.025 4.640 0.000 0.000 0.350 144 D C 0.363 176.658 176.300 -0.008 0.000 1.511 144 D CA 0.218 54.217 54.000 -0.002 0.000 0.956 144 D CB 0.195 41.000 40.800 0.009 0.000 1.470 144 D HN 0.658 nan 8.370 nan 0.000 0.598 145 A N -0.989 121.830 122.820 -0.003 0.000 2.167 145 A HA 0.009 4.329 4.320 0.000 0.000 0.214 145 A C 1.674 179.254 177.584 -0.006 0.000 1.151 145 A CA 1.340 53.374 52.037 -0.005 0.000 0.735 145 A CB -0.515 18.484 19.000 -0.001 0.000 0.802 145 A HN 0.430 nan 8.150 nan 0.000 0.467 146 Q N -0.824 118.973 119.800 -0.005 0.000 2.431 146 Q HA 0.140 4.480 4.340 0.000 0.000 0.244 146 Q C -0.431 175.557 176.000 -0.021 0.000 0.880 146 Q CA -0.014 55.784 55.803 -0.010 0.000 0.954 146 Q CB 0.395 29.129 28.738 -0.007 0.000 1.105 146 Q HN 0.517 nan 8.270 nan 0.000 0.558 147 N N 0.861 119.549 118.700 -0.021 0.000 2.408 147 N HA 0.089 4.829 4.740 0.000 0.000 0.280 147 N C 0.154 175.649 175.510 -0.026 0.000 1.002 147 N CA 0.070 53.096 53.050 -0.039 0.000 0.907 147 N CB 1.882 40.352 38.487 -0.029 0.000 1.161 147 N HN 0.065 nan 8.380 nan 0.000 0.488 148 S N 0.718 116.405 115.700 -0.022 0.000 2.555 148 S HA 0.009 4.479 4.470 0.000 0.000 0.230 148 S C 0.174 174.517 174.600 -0.429 0.000 0.978 148 S CA 0.703 58.814 58.200 -0.148 0.000 0.934 148 S CB -0.142 63.007 63.200 -0.084 0.000 0.766 148 S HN 0.640 nan 8.310 nan 0.000 0.533 149 H N 0.298 119.384 119.070 0.026 0.000 2.990 149 H HA 0.557 5.114 4.556 0.000 0.000 0.336 149 H C -0.683 174.677 175.328 0.053 0.000 1.306 149 H CA -0.429 55.646 56.048 0.044 0.000 1.118 149 H CB 1.347 31.141 29.762 0.052 0.000 1.856 149 H HN 0.199 nan 8.280 nan 0.000 0.538 150 S N 0.718 116.514 115.700 0.160 0.000 2.584 150 S HA 0.533 5.003 4.470 0.000 0.000 0.273 150 S C -0.902 173.686 174.600 -0.021 0.000 1.311 150 S CA -0.508 57.661 58.200 -0.051 0.000 1.034 150 S CB 0.324 63.517 63.200 -0.011 0.000 0.939 150 S HN 0.633 nan 8.310 nan 0.000 0.513 151 Y N -1.521 118.494 120.300 -0.474 0.000 2.581 151 Y HA 0.739 5.289 4.550 -0.000 0.000 0.337 151 Y C -0.996 174.561 175.900 -0.572 0.000 1.108 151 Y CA -1.713 56.120 58.100 -0.444 0.000 1.033 151 Y CB 0.660 38.803 38.460 -0.529 0.000 1.318 151 Y HN 0.928 nan 8.280 nan 0.000 0.459 152 C N 3.949 123.067 119.300 -0.304 0.000 2.481 152 C HA 0.775 5.236 4.460 0.000 0.000 0.324 152 C C -1.175 173.691 174.990 -0.207 0.000 1.170 152 C CA -0.791 58.051 59.018 -0.293 0.000 1.361 152 C CB -0.649 27.142 27.740 0.085 0.000 1.977 152 C HN 0.679 nan 8.230 nan 0.000 0.459 153 F N 3.545 123.450 119.950 -0.074 0.000 2.389 153 F HA 0.632 5.159 4.527 0.000 0.000 0.337 153 F C 0.587 176.403 175.800 0.027 0.000 1.112 153 F CA 0.135 57.998 58.000 -0.229 0.000 1.192 153 F CB 0.703 39.445 39.000 -0.431 0.000 1.185 153 F HN 0.686 nan 8.300 nan 0.000 0.552 154 E N 2.161 122.588 120.200 0.379 0.000 2.363 154 E HA 0.554 4.904 4.350 0.000 0.000 0.281 154 E C -1.894 174.948 176.600 0.403 0.000 0.953 154 E CA -0.494 56.152 56.400 0.410 0.000 0.778 154 E CB 1.877 31.786 29.700 0.348 0.000 1.220 154 E HN 0.549 nan 8.360 nan 0.000 0.431 155 I N 4.161 124.963 120.570 0.386 0.000 2.545 155 I HA 0.422 4.592 4.170 0.000 0.000 0.292 155 I C -1.053 175.118 176.117 0.091 0.000 1.040 155 I CA -0.814 60.564 61.300 0.130 0.000 1.068 155 I CB 1.497 39.532 38.000 0.058 0.000 1.251 155 I HN 0.379 nan 8.210 nan 0.000 0.424 156 L N 5.622 126.837 121.223 -0.013 0.000 2.354 156 L HA 0.572 4.912 4.340 0.000 0.000 0.264 156 L C -0.694 176.304 176.870 0.214 0.000 1.008 156 L CA -0.455 54.452 54.840 0.112 0.000 0.819 156 L CB 2.027 44.101 42.059 0.024 0.000 1.339 156 L HN 0.485 nan 8.230 nan 0.000 0.420 157 E N 0.821 121.245 120.200 0.372 0.000 2.248 157 E HA 0.426 4.776 4.350 0.000 0.000 0.267 157 E C -1.136 175.634 176.600 0.284 0.000 0.877 157 E CA -1.045 55.558 56.400 0.338 0.000 0.759 157 E CB 2.550 32.335 29.700 0.141 0.000 1.182 157 E HN 0.336 nan 8.360 nan 0.000 0.418 158 R N 2.679 123.197 120.500 0.030 0.000 2.484 158 R HA 0.096 4.436 4.340 0.000 0.000 0.293 158 R C 0.096 176.222 176.300 -0.290 0.000 1.023 158 R CA 0.290 56.009 56.100 -0.635 0.000 1.037 158 R CB 0.454 30.391 30.300 -0.605 0.000 0.951 158 R HN 0.443 nan 8.270 nan 0.000 0.418 159 R N 0.000 120.317 120.500 -0.306 0.000 2.786 159 R HA 0.000 4.340 4.340 0.000 0.000 0.208 159 R CA 0.000 56.010 56.100 -0.150 0.000 0.921 159 R CB 0.000 30.230 30.300 -0.116 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535