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 3kta_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYIEKLELKG FKSYGNKKVV IPFSKGFTAI VGANGSGKSN IGDAILFVLG DATA SEQUENCE GLSAKAXRAS RISDLIFAGS XXXXPAKYAE VAIYFNNEDR GFPIDEDEVV DATA SEQUENCE IRRRVYPDGR SSYWLNGRRA TRSEILDILT AAXISPDGYN IVLQGDITKF DATA SEQUENCE IKXSPLERRL LIDDISGI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.507 177.300 0.345 0.000 1.155 2 P CA 0.000 63.205 63.100 0.174 0.000 0.800 2 P CB 0.000 31.788 31.700 0.146 0.000 0.726 3 Y N -1.978 118.528 120.300 0.344 0.000 2.638 3 Y HA 0.722 5.273 4.550 0.002 0.000 0.335 3 Y C -1.066 175.006 175.900 0.287 0.000 1.155 3 Y CA -1.453 56.823 58.100 0.293 0.000 1.046 3 Y CB 0.790 39.343 38.460 0.155 0.000 1.303 3 Y HN 0.209 nan 8.280 nan 0.000 0.460 4 I N 2.898 123.624 120.570 0.260 0.000 2.396 4 I HA 0.163 4.334 4.170 0.002 0.000 0.289 4 I C 0.596 176.829 176.117 0.193 0.000 1.056 4 I CA 0.163 61.428 61.300 -0.058 0.000 1.365 4 I CB 1.195 39.058 38.000 -0.227 0.000 1.407 4 I HN 0.823 nan 8.210 nan 0.000 0.509 5 E N 5.924 126.181 120.200 0.096 0.000 2.086 5 E HA -0.023 4.328 4.350 0.002 0.000 0.190 5 E C 0.090 176.788 176.600 0.163 0.000 0.975 5 E CA 0.782 57.282 56.400 0.165 0.000 0.813 5 E CB 0.326 30.066 29.700 0.068 0.000 0.768 5 E HN 0.631 nan 8.360 nan 0.000 0.457 6 K N -0.529 119.952 120.400 0.135 0.000 2.642 6 K HA 0.414 4.735 4.320 0.002 0.000 0.290 6 K C -1.544 175.138 176.600 0.136 0.000 1.006 6 K CA -0.658 55.672 56.287 0.073 0.000 0.869 6 K CB 0.987 33.399 32.500 -0.146 0.000 1.499 6 K HN -0.130 nan 8.250 nan 0.000 0.403 7 L N 0.922 122.195 121.223 0.083 0.000 2.330 7 L HA 0.501 4.842 4.340 0.002 0.000 0.271 7 L C -0.667 176.189 176.870 -0.024 0.000 1.013 7 L CA -0.789 54.089 54.840 0.063 0.000 0.816 7 L CB 2.010 44.097 42.059 0.047 0.000 1.287 7 L HN 0.668 nan 8.230 nan 0.000 0.435 8 E N 2.612 122.824 120.200 0.020 0.000 2.185 8 E HA 0.484 4.836 4.350 0.002 0.000 0.261 8 E C -1.537 175.033 176.600 -0.050 0.000 0.879 8 E CA -0.730 55.657 56.400 -0.022 0.000 0.756 8 E CB 2.274 32.003 29.700 0.049 0.000 1.152 8 E HN 0.195 nan 8.360 nan 0.000 0.416 9 L N 3.333 124.502 121.223 -0.090 0.000 2.322 9 L HA 0.432 4.774 4.340 0.002 0.000 0.281 9 L C -0.379 176.491 176.870 0.000 0.000 1.014 9 L CA -0.284 54.513 54.840 -0.072 0.000 0.815 9 L CB 1.301 43.280 42.059 -0.135 0.000 1.247 9 L HN 0.336 nan 8.230 nan 0.000 0.421 10 K N 2.037 122.471 120.400 0.056 0.000 2.545 10 K HA 0.546 4.867 4.320 0.002 0.000 0.252 10 K C 0.505 177.150 176.600 0.075 0.000 0.948 10 K CA 0.011 56.327 56.287 0.048 0.000 0.827 10 K CB 1.256 33.790 32.500 0.057 0.000 1.128 10 K HN 0.694 nan 8.250 nan 0.000 0.429 11 G N 3.803 112.613 108.800 0.017 0.000 2.179 11 G HA2 -0.289 3.672 3.960 0.002 0.000 0.257 11 G HA3 -0.289 3.672 3.960 0.002 0.000 0.257 11 G C -0.576 174.404 174.900 0.132 0.000 1.010 11 G CA 0.365 45.491 45.100 0.042 0.000 0.736 11 G HN 0.534 nan 8.290 nan 0.000 0.513 12 F N 1.770 121.725 119.950 0.008 0.000 2.385 12 F HA 0.561 5.089 4.527 0.002 0.000 0.360 12 F C 1.348 177.208 175.800 0.099 0.000 1.122 12 F CA -0.345 57.651 58.000 -0.007 0.000 1.090 12 F CB 0.492 39.455 39.000 -0.062 0.000 1.150 12 F HN 0.330 nan 8.300 nan 0.000 0.472 13 K N 1.466 121.549 120.400 -0.529 0.000 1.888 13 K HA -0.343 3.978 4.320 0.002 0.000 0.114 13 K C 1.295 177.949 176.600 0.089 0.000 1.252 13 K CA 2.067 58.192 56.287 -0.269 0.000 0.446 13 K CB -1.460 30.815 32.500 -0.376 0.000 0.566 13 K HN 0.694 nan 8.250 nan 0.000 0.937 14 S N -0.114 115.624 115.700 0.064 0.000 2.607 14 S HA -0.015 4.456 4.470 0.002 0.000 0.224 14 S C 1.377 175.844 174.600 -0.221 0.000 0.969 14 S CA 0.640 58.838 58.200 -0.004 0.000 0.927 14 S CB -0.186 62.920 63.200 -0.156 0.000 0.772 14 S HN 0.427 nan 8.310 nan 0.000 0.533 15 Y N 2.570 122.834 120.300 -0.061 0.000 2.490 15 Y HA 0.380 4.931 4.550 0.002 0.000 0.281 15 Y C 1.705 177.348 175.900 -0.427 0.000 1.174 15 Y CA 0.183 58.188 58.100 -0.158 0.000 1.295 15 Y CB -0.311 38.135 38.460 -0.024 0.000 1.062 15 Y HN 0.556 nan 8.280 nan 0.000 0.522 16 G N 0.314 108.540 108.800 -0.957 0.000 2.728 16 G HA2 -0.289 3.672 3.960 0.002 0.000 0.294 16 G HA3 -0.289 3.672 3.960 0.002 0.000 0.294 16 G C 0.338 174.724 174.900 -0.858 0.000 1.342 16 G CA -0.143 43.995 45.100 -1.603 0.000 0.866 16 G HN 0.224 nan 8.290 nan 0.000 0.534 17 N N 0.487 118.870 118.700 -0.529 0.000 2.446 17 N HA 0.001 4.743 4.740 0.002 0.000 0.179 17 N C 1.222 176.655 175.510 -0.129 0.000 1.054 17 N CA 1.472 54.414 53.050 -0.179 0.000 0.905 17 N CB 0.005 38.472 38.487 -0.033 0.000 0.973 17 N HN 0.852 nan 8.380 nan 0.000 0.448 18 K N 0.985 121.305 120.400 -0.133 0.000 2.095 18 K HA 0.236 4.557 4.320 0.002 0.000 0.252 18 K C -0.186 176.375 176.600 -0.065 0.000 0.977 18 K CA -0.573 55.666 56.287 -0.080 0.000 0.900 18 K CB 1.615 34.074 32.500 -0.069 0.000 1.060 18 K HN -0.296 nan 8.250 nan 0.000 0.449 19 K N 1.707 122.080 120.400 -0.045 0.000 2.379 19 K HA 0.101 4.422 4.320 0.002 0.000 0.284 19 K C -1.050 175.521 176.600 -0.049 0.000 1.044 19 K CA -0.439 55.825 56.287 -0.039 0.000 0.974 19 K CB 0.719 33.200 32.500 -0.032 0.000 0.962 19 K HN 0.408 nan 8.250 nan 0.000 0.474 20 V N 5.553 125.435 119.914 -0.054 0.000 2.398 20 V HA 0.223 4.344 4.120 0.002 0.000 0.286 20 V C -0.395 175.631 176.094 -0.114 0.000 1.026 20 V CA -0.917 61.342 62.300 -0.070 0.000 0.868 20 V CB 1.647 33.440 31.823 -0.051 0.000 0.982 20 V HN 0.505 nan 8.190 nan 0.000 0.443 21 V N 6.811 126.651 119.914 -0.123 0.000 2.407 21 V HA 0.489 4.611 4.120 0.002 0.000 0.278 21 V C -0.096 175.876 176.094 -0.204 0.000 1.037 21 V CA -0.294 61.910 62.300 -0.160 0.000 0.900 21 V CB 1.492 33.220 31.823 -0.158 0.000 0.983 21 V HN 0.671 nan 8.190 nan 0.000 0.459 22 I N 7.700 128.114 120.570 -0.261 0.000 2.448 22 I HA 0.388 4.559 4.170 0.002 0.000 0.281 22 I C -2.539 173.219 176.117 -0.597 0.000 1.027 22 I CA -1.746 59.313 61.300 -0.401 0.000 1.111 22 I CB 2.378 40.133 38.000 -0.407 0.000 1.236 22 I HN 0.443 nan 8.210 nan 0.000 0.452 23 P HA 0.486 nan 4.420 nan 0.000 0.287 23 P C -1.235 175.661 177.300 -0.674 0.000 1.270 23 P CA -0.386 62.442 63.100 -0.455 0.000 0.844 23 P CB 1.218 32.772 31.700 -0.244 0.000 1.068 24 F N -0.779 119.166 119.950 -0.008 0.000 2.563 24 F HA 0.379 4.907 4.527 0.003 0.000 0.316 24 F C 1.109 176.929 175.800 0.032 0.000 1.076 24 F CA -0.793 57.215 58.000 0.015 0.000 0.921 24 F CB 1.797 40.817 39.000 0.033 0.000 1.209 24 F HN 0.156 nan 8.300 nan 0.000 0.462 25 S N 1.476 117.302 115.700 0.211 0.000 2.572 25 S HA 0.070 4.541 4.470 0.002 0.000 0.279 25 S C 1.340 175.990 174.600 0.083 0.000 1.341 25 S CA -0.428 57.837 58.200 0.110 0.000 1.043 25 S CB 0.736 63.975 63.200 0.065 0.000 0.887 25 S HN 0.817 nan 8.310 nan 0.000 0.516 26 K N 2.857 123.216 120.400 -0.069 0.000 2.281 26 K HA -0.061 4.261 4.320 0.002 0.000 0.203 26 K C 1.220 177.685 176.600 -0.225 0.000 1.046 26 K CA 1.429 57.469 56.287 -0.412 0.000 0.938 26 K CB -0.613 31.418 32.500 -0.781 0.000 0.737 26 K HN 0.718 nan 8.250 nan 0.000 0.458 27 G N 0.510 109.270 108.800 -0.066 0.000 3.226 27 G HA2 0.067 4.028 3.960 0.002 0.000 0.190 27 G HA3 0.067 4.028 3.960 0.002 0.000 0.190 27 G C -0.724 174.263 174.900 0.145 0.000 1.988 27 G CA -0.428 44.684 45.100 0.021 0.000 0.859 27 G HN 0.203 nan 8.290 nan 0.000 0.631 28 F N 2.598 122.543 119.950 -0.008 0.000 2.361 28 F HA 0.639 5.167 4.527 0.002 0.000 0.364 28 F C -0.512 175.312 175.800 0.039 0.000 1.117 28 F CA -1.490 56.517 58.000 0.011 0.000 1.071 28 F CB 0.951 39.953 39.000 0.005 0.000 1.188 28 F HN 0.053 nan 8.300 nan 0.000 0.464 29 T N 6.000 120.722 114.554 0.280 0.000 2.794 29 T HA 0.762 5.113 4.350 0.002 0.000 0.280 29 T C -0.291 174.450 174.700 0.069 0.000 0.987 29 T CA -0.471 61.684 62.100 0.091 0.000 0.993 29 T CB 1.256 70.290 68.868 0.276 0.000 0.939 29 T HN 0.747 nan 8.240 nan 0.000 0.449 30 A N 3.504 126.246 122.820 -0.130 0.000 2.312 30 A HA 0.801 5.123 4.320 0.002 0.000 0.326 30 A C -0.382 177.223 177.584 0.034 0.000 1.172 30 A CA -0.753 51.268 52.037 -0.027 0.000 0.821 30 A CB 0.331 19.241 19.000 -0.150 0.000 1.166 30 A HN 0.878 nan 8.150 nan 0.000 0.493 31 I N 3.122 123.745 120.570 0.088 0.000 2.355 31 I HA 0.458 4.629 4.170 0.002 0.000 0.288 31 I C -0.213 175.945 176.117 0.069 0.000 0.999 31 I CA -0.735 60.616 61.300 0.086 0.000 1.163 31 I CB 1.664 39.743 38.000 0.132 0.000 1.316 31 I HN 0.556 nan 8.210 nan 0.000 0.454 32 V N 2.777 122.719 119.914 0.046 0.000 3.046 32 V HA 1.123 5.244 4.120 0.002 0.000 0.316 32 V C -0.119 175.997 176.094 0.038 0.000 1.104 32 V CA -0.513 61.810 62.300 0.039 0.000 1.006 32 V CB 1.710 33.545 31.823 0.020 0.000 1.058 32 V HN 0.955 nan 8.190 nan 0.000 0.440 33 G N 0.156 108.976 108.800 0.033 0.000 2.358 33 G HA2 0.650 4.611 3.960 0.002 0.000 0.303 33 G HA3 0.650 4.611 3.960 0.002 0.000 0.303 33 G C -0.485 174.431 174.900 0.026 0.000 1.537 33 G CA -0.182 44.935 45.100 0.029 0.000 0.928 33 G HN 1.883 nan 8.290 nan 0.000 0.656 34 A N 0.720 123.550 122.820 0.016 0.000 2.492 34 A HA 0.459 4.780 4.320 0.002 0.000 0.236 34 A C 0.917 178.511 177.584 0.017 0.000 1.078 34 A CA 0.026 52.071 52.037 0.013 0.000 0.773 34 A CB -0.040 18.964 19.000 0.006 0.000 1.023 34 A HN 0.791 nan 8.150 nan 0.000 0.504 35 N N 0.379 119.088 118.700 0.016 0.000 2.357 35 N HA 0.173 4.915 4.740 0.002 0.000 0.257 35 N C 1.152 176.669 175.510 0.011 0.000 1.250 35 N CA 1.371 54.431 53.050 0.017 0.000 0.862 35 N CB 0.285 38.780 38.487 0.015 0.000 1.066 35 N HN 1.276 nan 8.380 nan 0.000 0.468 36 G N 0.847 109.655 108.800 0.014 0.000 2.162 36 G HA2 -0.358 3.604 3.960 0.002 0.000 0.260 36 G HA3 -0.358 3.604 3.960 0.002 0.000 0.260 36 G C 0.964 175.860 174.900 -0.006 0.000 0.976 36 G CA 0.658 45.761 45.100 0.005 0.000 0.655 36 G HN 0.689 nan 8.290 nan 0.000 0.533 37 S N -0.913 114.787 115.700 -0.000 0.000 2.489 37 S HA 0.410 4.881 4.470 0.002 0.000 0.228 37 S C 1.995 176.568 174.600 -0.044 0.000 0.995 37 S CA 1.354 59.542 58.200 -0.019 0.000 0.934 37 S CB 0.307 63.506 63.200 -0.002 0.000 0.771 37 S HN 2.323 nan 8.310 nan 0.000 0.522 38 G N 0.942 109.742 108.800 -0.000 0.000 2.151 38 G HA2 -0.156 3.806 3.960 0.002 0.000 0.140 38 G HA3 -0.156 3.806 3.960 0.002 0.000 0.140 38 G C 0.584 175.595 174.900 0.186 0.000 1.020 38 G CA 0.086 45.201 45.100 0.026 0.000 0.688 38 G HN 0.437 nan 8.290 nan 0.000 0.500 39 K N 0.567 121.054 120.400 0.144 0.000 2.001 39 K HA 0.026 4.348 4.320 0.002 0.000 0.208 39 K C 2.541 179.245 176.600 0.174 0.000 1.048 39 K CA 1.602 57.988 56.287 0.165 0.000 0.932 39 K CB -0.246 32.323 32.500 0.116 0.000 0.715 39 K HN 0.227 nan 8.250 nan 0.000 0.437 40 S N 1.510 117.296 115.700 0.142 0.000 2.419 40 S HA -0.084 4.387 4.470 0.002 0.000 0.233 40 S C 1.528 176.237 174.600 0.181 0.000 1.016 40 S CA 1.022 59.304 58.200 0.138 0.000 0.974 40 S CB -0.320 62.943 63.200 0.106 0.000 0.786 40 S HN 0.266 nan 8.310 nan 0.000 0.492 41 N N 1.778 120.615 118.700 0.228 0.000 2.272 41 N HA -0.012 4.729 4.740 0.002 0.000 0.185 41 N C 1.470 177.197 175.510 0.362 0.000 1.014 41 N CA 0.867 54.114 53.050 0.328 0.000 0.870 41 N CB -0.432 38.288 38.487 0.389 0.000 0.975 41 N HN 0.445 nan 8.380 nan 0.000 0.433 42 I N 0.188 120.916 120.570 0.263 0.000 2.226 42 I HA -0.160 4.011 4.170 0.002 0.000 0.245 42 I C 2.416 178.606 176.117 0.121 0.000 1.100 42 I CA 1.217 62.596 61.300 0.130 0.000 1.374 42 I CB -0.686 37.391 38.000 0.129 0.000 1.057 42 I HN 0.132 nan 8.210 nan 0.000 0.413 43 G N 0.634 109.516 108.800 0.138 0.000 2.440 43 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 43 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 43 G C 1.251 176.233 174.900 0.136 0.000 1.154 43 G CA 0.978 46.143 45.100 0.109 0.000 0.767 43 G HN 0.303 nan 8.290 nan 0.000 0.552 44 D N 0.947 121.471 120.400 0.207 0.000 2.178 44 D HA -0.001 4.640 4.640 0.002 0.000 0.202 44 D C 2.772 179.257 176.300 0.308 0.000 0.974 44 D CA 1.020 55.194 54.000 0.291 0.000 0.841 44 D CB -0.338 40.673 40.800 0.353 0.000 0.953 44 D HN 0.323 nan 8.370 nan 0.000 0.478 45 A N 0.779 123.647 122.820 0.080 0.000 1.933 45 A HA -0.137 4.184 4.320 0.002 0.000 0.218 45 A C 2.335 179.865 177.584 -0.090 0.000 1.175 45 A CA 0.828 52.598 52.037 -0.445 0.000 0.628 45 A CB -0.607 18.034 19.000 -0.600 0.000 0.814 45 A HN 0.187 nan 8.150 nan 0.000 0.444 46 I N -0.399 120.175 120.570 0.007 0.000 2.202 46 I HA -0.240 3.931 4.170 0.002 0.000 0.242 46 I C 2.362 178.541 176.117 0.103 0.000 1.091 46 I CA 1.022 62.346 61.300 0.041 0.000 1.368 46 I CB -0.396 37.612 38.000 0.014 0.000 1.058 46 I HN 0.280 nan 8.210 nan 0.000 0.410 47 L N -0.151 121.155 121.223 0.138 0.000 2.043 47 L HA -0.266 4.075 4.340 0.002 0.000 0.212 47 L C 2.629 179.626 176.870 0.212 0.000 1.075 47 L CA 1.581 56.519 54.840 0.163 0.000 0.752 47 L CB -0.680 41.487 42.059 0.179 0.000 0.891 47 L HN 0.233 nan 8.230 nan 0.000 0.432 48 F N -0.058 119.954 119.950 0.104 0.000 2.084 48 F HA -0.195 4.333 4.527 0.001 0.000 0.296 48 F C 2.374 178.238 175.800 0.106 0.000 1.111 48 F CA 1.638 59.716 58.000 0.130 0.000 1.224 48 F CB -0.404 38.700 39.000 0.173 0.000 0.991 48 F HN -0.225 nan 8.300 nan 0.000 0.471 49 V N 1.069 121.014 119.914 0.050 0.000 2.759 49 V HA -0.164 3.957 4.120 0.002 0.000 0.256 49 V C 1.749 177.875 176.094 0.054 0.000 1.080 49 V CA 1.483 63.760 62.300 -0.039 0.000 1.101 49 V CB -0.474 31.377 31.823 0.046 0.000 0.698 49 V HN 0.385 nan 8.190 nan 0.000 0.477 50 L N 0.369 121.645 121.223 0.089 0.000 2.612 50 L HA 0.376 4.717 4.340 0.002 0.000 0.230 50 L C 1.525 178.443 176.870 0.080 0.000 1.140 50 L CA 0.807 55.716 54.840 0.115 0.000 0.896 50 L CB -0.295 41.843 42.059 0.132 0.000 1.065 50 L HN 0.517 nan 8.230 nan 0.000 0.447 51 G N -0.345 108.499 108.800 0.073 0.000 2.148 51 G HA2 -0.195 3.767 3.960 0.002 0.000 0.203 51 G HA3 -0.195 3.767 3.960 0.002 0.000 0.203 51 G C 0.574 175.515 174.900 0.069 0.000 0.993 51 G CA -0.418 44.729 45.100 0.078 0.000 0.661 51 G HN 0.475 nan 8.290 nan 0.000 0.518 52 G N -0.235 108.616 108.800 0.083 0.000 2.225 52 G HA2 0.387 4.348 3.960 0.002 0.000 0.245 52 G HA3 0.387 4.348 3.960 0.002 0.000 0.245 52 G C 1.000 175.976 174.900 0.125 0.000 1.249 52 G CA 0.171 45.341 45.100 0.115 0.000 0.919 52 G HN 0.642 nan 8.290 nan 0.000 0.486 53 L N 1.943 123.228 121.223 0.103 0.000 2.616 53 L HA 0.171 4.512 4.340 0.002 0.000 0.229 53 L C 1.627 178.557 176.870 0.101 0.000 1.110 53 L CA 0.104 55.004 54.840 0.101 0.000 0.884 53 L CB 0.501 42.603 42.059 0.071 0.000 1.115 53 L HN 0.534 nan 8.230 nan 0.000 0.481 54 S N 0.251 116.011 115.700 0.100 0.000 2.415 54 S HA 0.421 4.892 4.470 0.002 0.000 0.313 54 S C 1.167 175.830 174.600 0.104 0.000 1.067 54 S CA -0.058 58.194 58.200 0.088 0.000 1.099 54 S CB 1.382 64.623 63.200 0.069 0.000 0.991 54 S HN 0.281 nan 8.310 nan 0.000 0.491 55 A N 5.372 128.252 122.820 0.100 0.000 1.940 55 A HA -0.101 4.221 4.320 0.002 0.000 0.219 55 A C 2.078 179.707 177.584 0.074 0.000 1.176 55 A CA 1.871 53.966 52.037 0.097 0.000 0.631 55 A CB -0.582 18.465 19.000 0.078 0.000 0.814 55 A HN 0.730 nan 8.150 nan 0.000 0.446 56 K N 0.341 120.777 120.400 0.060 0.000 2.103 56 K HA 0.052 4.374 4.320 0.002 0.000 0.207 56 K C 1.118 177.750 176.600 0.052 0.000 1.048 56 K CA 1.015 57.330 56.287 0.047 0.000 0.930 56 K CB -0.724 31.798 32.500 0.037 0.000 0.716 56 K HN 0.495 nan 8.250 nan 0.000 0.444 60 A N -0.165 122.665 122.820 0.017 0.000 2.374 60 A HA 0.568 4.890 4.320 0.002 0.000 0.317 60 A C 0.801 178.394 177.584 0.015 0.000 1.094 60 A CA -0.381 51.657 52.037 0.003 0.000 0.765 60 A CB 1.891 20.887 19.000 -0.006 0.000 1.268 60 A HN 0.068 nan 8.150 nan 0.000 0.438 61 S N 0.411 116.115 115.700 0.007 0.000 2.371 61 S HA -0.026 4.446 4.470 0.002 0.000 0.224 61 S C 1.023 175.638 174.600 0.024 0.000 1.029 61 S CA 1.398 59.606 58.200 0.014 0.000 0.978 61 S CB -0.217 62.986 63.200 0.006 0.000 0.833 61 S HN 0.874 nan 8.310 nan 0.000 0.466 62 R N -0.699 119.816 120.500 0.025 0.000 2.836 62 R HA 0.412 4.753 4.340 0.002 0.000 0.269 62 R C 0.424 176.754 176.300 0.049 0.000 1.010 62 R CA -0.673 55.451 56.100 0.041 0.000 0.930 62 R CB 0.017 30.340 30.300 0.039 0.000 1.218 62 R HN 0.166 nan 8.270 nan 0.000 0.473 63 I N 1.877 122.496 120.570 0.081 0.000 2.361 63 I HA -0.256 3.916 4.170 0.002 0.000 0.251 63 I C 2.057 178.222 176.117 0.080 0.000 1.133 63 I CA 2.328 63.697 61.300 0.115 0.000 1.413 63 I CB -0.134 37.975 38.000 0.181 0.000 1.073 63 I HN 0.823 nan 8.210 nan 0.000 0.424 64 S N -0.777 114.964 115.700 0.069 0.000 2.474 64 S HA -0.152 4.320 4.470 0.002 0.000 0.235 64 S C 1.618 176.214 174.600 -0.006 0.000 0.997 64 S CA 1.065 59.295 58.200 0.050 0.000 0.949 64 S CB -0.607 62.631 63.200 0.064 0.000 0.766 64 S HN 0.443 nan 8.310 nan 0.000 0.517 65 D N 1.628 122.015 120.400 -0.021 0.000 2.378 65 D HA 0.081 4.723 4.640 0.002 0.000 0.222 65 D C 1.467 177.696 176.300 -0.118 0.000 0.980 65 D CA 0.437 54.403 54.000 -0.057 0.000 0.907 65 D CB -0.218 40.557 40.800 -0.042 0.000 0.899 65 D HN 0.450 nan 8.370 nan 0.000 0.527 66 L N 0.330 121.459 121.223 -0.157 0.000 2.552 66 L HA 0.080 4.421 4.340 0.002 0.000 0.227 66 L C 0.944 177.608 176.870 -0.343 0.000 1.146 66 L CA 0.125 54.758 54.840 -0.345 0.000 0.858 66 L CB -0.004 41.794 42.059 -0.435 0.000 0.969 66 L HN -0.105 nan 8.230 nan 0.000 0.451 67 I N 0.285 120.755 120.570 -0.166 0.000 2.471 67 I HA -0.035 4.136 4.170 0.002 0.000 0.286 67 I C 0.297 176.378 176.117 -0.059 0.000 1.079 67 I CA -0.554 60.694 61.300 -0.088 0.000 1.398 67 I CB 0.495 38.475 38.000 -0.033 0.000 1.403 67 I HN -0.089 nan 8.210 nan 0.000 0.530 68 F N 7.213 127.076 119.950 -0.145 0.000 2.604 68 F HA 0.204 4.732 4.527 0.002 0.000 0.393 68 F C 0.285 176.029 175.800 -0.092 0.000 1.043 68 F CA -0.384 57.547 58.000 -0.114 0.000 1.227 68 F CB 0.140 39.091 39.000 -0.081 0.000 1.016 68 F HN 0.495 nan 8.300 nan 0.000 0.556 69 A N 5.514 127.815 122.820 -0.864 0.000 2.499 69 A HA 0.525 4.846 4.320 0.002 0.000 0.280 69 A C 0.767 177.817 177.584 -0.889 0.000 1.135 69 A CA -0.150 51.393 52.037 -0.823 0.000 0.744 69 A CB 0.571 19.344 19.000 -0.378 0.000 1.213 69 A HN 1.085 nan 8.150 nan 0.000 0.434 70 G N 1.464 109.613 108.800 -1.086 0.000 2.440 70 G HA2 0.172 4.133 3.960 0.002 0.000 0.218 70 G HA3 0.172 4.133 3.960 0.002 0.000 0.218 70 G C 0.842 175.595 174.900 -0.246 0.000 1.154 70 G CA 1.641 46.438 45.100 -0.505 0.000 0.767 70 G HN 1.691 nan 8.290 nan 0.000 0.552 77 A N 0.289 123.118 122.820 0.015 0.000 2.406 77 A HA 0.282 4.603 4.320 0.002 0.000 0.243 77 A C 1.072 178.595 177.584 -0.102 0.000 1.082 77 A CA 0.146 52.164 52.037 -0.032 0.000 0.786 77 A CB 0.082 19.074 19.000 -0.014 0.000 1.029 77 A HN 0.500 nan 8.150 nan 0.000 0.495 78 K N -0.617 119.652 120.400 -0.219 0.000 2.366 78 K HA 0.095 4.416 4.320 0.002 0.000 0.198 78 K C -0.644 175.960 176.600 0.006 0.000 1.044 78 K CA 1.218 57.449 56.287 -0.094 0.000 0.973 78 K CB -0.202 32.278 32.500 -0.034 0.000 0.767 78 K HN 0.754 nan 8.250 nan 0.000 0.475 79 Y N -3.799 116.494 120.300 -0.012 0.000 2.814 79 Y HA 0.512 5.063 4.550 0.002 0.000 0.348 79 Y C -1.867 173.995 175.900 -0.063 0.000 1.245 79 Y CA -1.865 56.165 58.100 -0.118 0.000 1.086 79 Y CB 0.652 38.849 38.460 -0.438 0.000 1.373 79 Y HN -0.240 nan 8.280 nan 0.000 0.451 80 A N 0.920 123.871 122.820 0.218 0.000 2.330 80 A HA 0.708 5.029 4.320 0.002 0.000 0.327 80 A C -1.085 176.683 177.584 0.308 0.000 1.155 80 A CA -0.515 51.639 52.037 0.195 0.000 0.803 80 A CB 1.506 20.522 19.000 0.027 0.000 1.208 80 A HN 0.745 nan 8.150 nan 0.000 0.477 81 E N 1.803 122.186 120.200 0.305 0.000 2.292 81 E HA 0.614 4.965 4.350 0.002 0.000 0.272 81 E C -1.889 174.811 176.600 0.167 0.000 0.881 81 E CA -0.513 56.042 56.400 0.258 0.000 0.754 81 E CB 2.075 31.884 29.700 0.182 0.000 1.201 81 E HN 0.417 nan 8.360 nan 0.000 0.425 82 V N 2.266 122.292 119.914 0.188 0.000 2.588 82 V HA 0.753 4.874 4.120 0.002 0.000 0.304 82 V C -0.538 175.573 176.094 0.029 0.000 1.042 82 V CA -0.670 61.653 62.300 0.038 0.000 0.877 82 V CB 1.516 33.328 31.823 -0.019 0.000 0.996 82 V HN 0.786 nan 8.190 nan 0.000 0.425 83 A N 5.170 127.991 122.820 0.002 0.000 2.342 83 A HA 0.898 5.219 4.320 0.002 0.000 0.323 83 A C -0.922 176.659 177.584 -0.005 0.000 1.125 83 A CA -0.529 51.488 52.037 -0.033 0.000 0.785 83 A CB 1.113 20.099 19.000 -0.022 0.000 1.221 83 A HN 0.888 nan 8.150 nan 0.000 0.463 84 I N 1.712 122.215 120.570 -0.110 0.000 2.433 84 I HA 0.575 4.746 4.170 0.002 0.000 0.292 84 I C -1.693 174.267 176.117 -0.261 0.000 1.001 84 I CA -0.833 60.398 61.300 -0.115 0.000 1.119 84 I CB 1.207 39.114 38.000 -0.155 0.000 1.289 84 I HN 0.659 nan 8.210 nan 0.000 0.438 85 Y N 7.190 127.351 120.300 -0.232 0.000 2.369 85 Y HA 0.426 4.978 4.550 0.002 0.000 0.337 85 Y C -0.691 175.051 175.900 -0.264 0.000 0.961 85 Y CA -0.480 57.520 58.100 -0.166 0.000 1.186 85 Y CB 0.969 39.368 38.460 -0.102 0.000 1.139 85 Y HN 0.339 nan 8.280 nan 0.000 0.494 86 F N 2.585 122.528 119.950 -0.012 0.000 2.420 86 F HA 0.255 4.783 4.527 0.002 0.000 0.342 86 F C 0.644 176.371 175.800 -0.123 0.000 1.113 86 F CA -0.811 57.167 58.000 -0.036 0.000 1.059 86 F CB 0.893 39.906 39.000 0.021 0.000 1.128 86 F HN 0.462 nan 8.300 nan 0.000 0.475 87 N N 2.612 121.231 118.700 -0.135 0.000 2.475 87 N HA -0.040 4.701 4.740 0.002 0.000 0.267 87 N C -0.375 175.083 175.510 -0.087 0.000 1.169 87 N CA 0.321 53.199 53.050 -0.287 0.000 0.947 87 N CB 0.483 38.428 38.487 -0.903 0.000 1.061 87 N HN 0.656 nan 8.380 nan 0.000 0.466 88 N N 2.515 121.225 118.700 0.017 0.000 2.351 88 N HA 0.115 4.857 4.740 0.002 0.000 0.254 88 N C 0.293 175.847 175.510 0.073 0.000 1.241 88 N CA -0.206 52.909 53.050 0.108 0.000 0.883 88 N CB 0.358 38.932 38.487 0.145 0.000 1.202 88 N HN 0.541 nan 8.380 nan 0.000 0.512 89 E N -0.179 120.052 120.200 0.052 0.000 2.209 89 E HA -0.193 4.159 4.350 0.002 0.000 0.196 89 E C 0.545 177.187 176.600 0.070 0.000 0.993 89 E CA 1.307 57.745 56.400 0.063 0.000 0.819 89 E CB 0.057 29.803 29.700 0.077 0.000 0.745 89 E HN 0.562 nan 8.360 nan 0.000 0.477 90 D N -0.180 120.270 120.400 0.083 0.000 2.349 90 D HA -0.114 4.528 4.640 0.002 0.000 0.224 90 D C 0.277 176.607 176.300 0.050 0.000 1.029 90 D CA 0.094 54.136 54.000 0.070 0.000 0.879 90 D CB 0.104 40.953 40.800 0.082 0.000 0.906 90 D HN -0.139 nan 8.370 nan 0.000 0.528 91 R N -0.588 119.949 120.500 0.061 0.000 3.641 91 R HA -0.129 4.213 4.340 0.002 0.000 0.286 91 R C 1.332 177.648 176.300 0.027 0.000 1.153 91 R CA 0.710 56.844 56.100 0.057 0.000 0.775 91 R CB -2.785 27.539 30.300 0.039 0.000 1.215 91 R HN 0.479 nan 8.270 nan 0.000 0.474 92 G N -0.254 108.546 108.800 -0.001 0.000 2.418 92 G HA2 -0.166 3.795 3.960 0.002 0.000 0.217 92 G HA3 -0.166 3.795 3.960 0.002 0.000 0.217 92 G C 0.548 175.324 174.900 -0.207 0.000 1.158 92 G CA 0.299 45.324 45.100 -0.125 0.000 0.771 92 G HN 0.275 nan 8.290 nan 0.000 0.545 93 F N 1.570 121.465 119.950 -0.092 0.000 2.443 93 F HA 0.304 4.832 4.527 0.002 0.000 0.353 93 F C -1.369 174.393 175.800 -0.064 0.000 1.101 93 F CA -2.260 55.678 58.000 -0.102 0.000 1.226 93 F CB 1.452 40.377 39.000 -0.124 0.000 1.140 93 F HN -0.063 nan 8.300 nan 0.000 0.557 94 P HA 0.170 nan 4.420 nan 0.000 0.225 94 P C -0.587 176.751 177.300 0.063 0.000 1.768 94 P CA 0.704 63.841 63.100 0.061 0.000 0.943 94 P CB -0.297 31.420 31.700 0.028 0.000 1.936 95 I N 0.299 120.915 120.570 0.076 0.000 2.534 95 I HA 0.194 4.365 4.170 0.002 0.000 0.288 95 I C 0.247 176.383 176.117 0.031 0.000 1.077 95 I CA -0.700 60.622 61.300 0.036 0.000 1.051 95 I CB 2.483 40.486 38.000 0.004 0.000 1.234 95 I HN -0.231 nan 8.210 nan 0.000 0.425 96 D N 6.217 126.628 120.400 0.017 0.000 2.934 96 D HA 0.117 4.758 4.640 0.002 0.000 0.237 96 D C -0.479 175.828 176.300 0.012 0.000 1.158 96 D CA 0.442 54.452 54.000 0.017 0.000 0.971 96 D CB 0.189 40.996 40.800 0.013 0.000 1.123 96 D HN 0.311 nan 8.370 nan 0.000 0.467 97 E N 0.013 120.220 120.200 0.011 0.000 2.314 97 E HA 0.136 4.487 4.350 0.002 0.000 0.272 97 E C 0.122 176.729 176.600 0.011 0.000 0.884 97 E CA -0.570 55.832 56.400 0.004 0.000 0.753 97 E CB 1.648 31.339 29.700 -0.015 0.000 1.213 97 E HN -0.030 nan 8.360 nan 0.000 0.432 98 D N 0.886 121.295 120.400 0.015 0.000 2.312 98 D HA -0.073 4.568 4.640 0.002 0.000 0.211 98 D C 0.173 176.480 176.300 0.011 0.000 0.964 98 D CA 1.182 55.194 54.000 0.020 0.000 0.877 98 D CB 0.575 41.389 40.800 0.023 0.000 0.924 98 D HN 0.370 nan 8.370 nan 0.000 0.515 99 E N 0.225 120.425 120.200 0.001 0.000 2.234 99 E HA 0.398 4.749 4.350 0.002 0.000 0.266 99 E C -1.538 175.025 176.600 -0.061 0.000 0.877 99 E CA -0.550 55.849 56.400 -0.003 0.000 0.758 99 E CB 2.100 31.820 29.700 0.032 0.000 1.170 99 E HN -0.306 nan 8.360 nan 0.000 0.415 100 V N 4.763 124.610 119.914 -0.112 0.000 2.407 100 V HA 0.330 4.451 4.120 0.002 0.000 0.291 100 V C -0.552 175.428 176.094 -0.190 0.000 1.018 100 V CA -0.735 61.406 62.300 -0.265 0.000 0.842 100 V CB 1.645 33.027 31.823 -0.735 0.000 0.996 100 V HN 0.500 nan 8.190 nan 0.000 0.426 101 V N 6.795 126.577 119.914 -0.220 0.000 2.384 101 V HA 0.553 4.674 4.120 0.002 0.000 0.287 101 V C -0.220 175.753 176.094 -0.202 0.000 1.020 101 V CA -0.413 61.684 62.300 -0.338 0.000 0.850 101 V CB 1.777 33.300 31.823 -0.499 0.000 0.987 101 V HN 0.677 nan 8.190 nan 0.000 0.436 102 I N 4.950 125.436 120.570 -0.141 0.000 2.433 102 I HA 0.644 4.816 4.170 0.002 0.000 0.292 102 I C -0.111 176.005 176.117 -0.001 0.000 1.001 102 I CA -0.602 60.697 61.300 -0.002 0.000 1.119 102 I CB 1.990 40.043 38.000 0.089 0.000 1.289 102 I HN 0.574 nan 8.210 nan 0.000 0.438 103 R N 5.649 126.218 120.500 0.115 0.000 2.628 103 R HA 0.630 4.972 4.340 0.002 0.000 0.288 103 R C -1.203 175.224 176.300 0.212 0.000 0.980 103 R CA -0.755 55.411 56.100 0.110 0.000 0.891 103 R CB 2.029 32.329 30.300 -0.000 0.000 1.188 103 R HN 0.654 nan 8.270 nan 0.000 0.450 104 R N 3.068 123.595 120.500 0.046 0.000 2.575 104 R HA 0.423 4.764 4.340 0.002 0.000 0.293 104 R C -1.401 174.930 176.300 0.051 0.000 0.983 104 R CA -0.806 55.158 56.100 -0.226 0.000 0.887 104 R CB 1.620 31.488 30.300 -0.721 0.000 1.184 104 R HN 0.671 nan 8.270 nan 0.000 0.445 105 R N 3.751 124.282 120.500 0.052 0.000 2.561 105 R HA 0.434 4.776 4.340 0.002 0.000 0.297 105 R C -1.768 174.561 176.300 0.048 0.000 0.969 105 R CA -0.590 55.562 56.100 0.088 0.000 0.879 105 R CB 2.163 32.437 30.300 -0.043 0.000 1.178 105 R HN 0.390 nan 8.270 nan 0.000 0.445 106 V N 5.532 125.549 119.914 0.171 0.000 2.513 106 V HA 0.506 4.627 4.120 0.002 0.000 0.299 106 V C -1.343 174.760 176.094 0.014 0.000 1.035 106 V CA -0.501 61.905 62.300 0.177 0.000 0.889 106 V CB 1.464 33.505 31.823 0.364 0.000 0.988 106 V HN 0.745 nan 8.190 nan 0.000 0.440 107 Y N 5.727 126.134 120.300 0.178 0.000 2.488 107 Y HA 0.465 5.016 4.550 0.002 0.000 0.325 107 Y C -1.432 174.547 175.900 0.132 0.000 1.204 107 Y CA -1.814 56.391 58.100 0.175 0.000 1.229 107 Y CB 1.138 39.676 38.460 0.130 0.000 1.274 107 Y HN 0.441 nan 8.280 nan 0.000 0.493 108 P HA -0.172 nan 4.420 nan 0.000 0.220 108 P C 0.353 177.736 177.300 0.139 0.000 1.144 108 P CA 1.834 65.033 63.100 0.165 0.000 0.800 108 P CB 0.092 31.877 31.700 0.141 0.000 0.772 109 D N -2.551 117.946 120.400 0.161 0.000 2.340 109 D HA 0.108 4.750 4.640 0.002 0.000 0.220 109 D C 1.443 177.810 176.300 0.113 0.000 1.039 109 D CA 0.684 54.750 54.000 0.109 0.000 0.866 109 D CB -0.788 40.059 40.800 0.079 0.000 0.913 109 D HN 0.209 nan 8.370 nan 0.000 0.523 110 G N -0.115 108.776 108.800 0.151 0.000 2.194 110 G HA2 -0.276 3.685 3.960 0.002 0.000 0.236 110 G HA3 -0.276 3.685 3.960 0.002 0.000 0.236 110 G C 0.271 175.264 174.900 0.156 0.000 0.987 110 G CA -0.250 44.935 45.100 0.141 0.000 0.635 110 G HN 0.409 nan 8.290 nan 0.000 0.520 111 R N 0.604 121.208 120.500 0.172 0.000 2.490 111 R HA 0.604 4.946 4.340 0.002 0.000 0.278 111 R C -0.313 176.119 176.300 0.220 0.000 1.069 111 R CA 0.100 56.297 56.100 0.161 0.000 1.080 111 R CB 1.108 31.472 30.300 0.107 0.000 1.030 111 R HN 0.172 nan 8.270 nan 0.000 0.491 112 S N 0.484 116.272 115.700 0.147 0.000 2.503 112 S HA 0.379 4.851 4.470 0.002 0.000 0.301 112 S C -0.770 173.829 174.600 -0.003 0.000 1.087 112 S CA -0.629 57.602 58.200 0.052 0.000 1.042 112 S CB 1.994 65.149 63.200 -0.075 0.000 1.043 112 S HN 0.463 nan 8.310 nan 0.000 0.489 113 S N 1.780 117.425 115.700 -0.091 0.000 2.537 113 S HA 0.702 5.174 4.470 0.002 0.000 0.301 113 S C -1.467 172.861 174.600 -0.454 0.000 1.092 113 S CA -0.507 57.551 58.200 -0.237 0.000 1.048 113 S CB 0.615 63.667 63.200 -0.246 0.000 1.053 113 S HN 0.600 nan 8.310 nan 0.000 0.501 114 Y N 0.225 120.250 120.300 -0.459 0.000 2.536 114 Y HA 0.552 5.103 4.550 0.002 0.000 0.347 114 Y C -0.470 175.175 175.900 -0.425 0.000 1.000 114 Y CA -0.813 57.146 58.100 -0.235 0.000 1.051 114 Y CB 1.432 39.807 38.460 -0.141 0.000 1.259 114 Y HN 0.581 nan 8.280 nan 0.000 0.468 115 W N 3.469 124.827 121.300 0.096 0.000 2.915 115 W HA 0.572 5.233 4.660 0.002 0.000 0.337 115 W C -1.595 174.925 176.519 0.001 0.000 1.102 115 W CA -0.894 56.467 57.345 0.027 0.000 1.224 115 W CB 2.471 31.921 29.460 -0.017 0.000 1.416 115 W HN 0.279 nan 8.180 nan 0.000 0.503 116 L N 4.434 125.761 121.223 0.174 0.000 2.372 116 L HA 0.413 4.755 4.340 0.002 0.000 0.274 116 L C 0.147 177.038 176.870 0.035 0.000 0.988 116 L CA -0.330 54.545 54.840 0.058 0.000 0.833 116 L CB 0.939 42.999 42.059 0.002 0.000 1.236 116 L HN 0.520 nan 8.230 nan 0.000 0.410 117 N N 4.337 123.026 118.700 -0.018 0.000 2.716 117 N HA -0.209 4.532 4.740 0.002 0.000 0.250 117 N C 0.973 176.497 175.510 0.024 0.000 1.033 117 N CA 1.503 54.537 53.050 -0.027 0.000 0.727 117 N CB -1.164 37.300 38.487 -0.039 0.000 0.950 117 N HN 1.290 nan 8.380 nan 0.000 0.541 118 G N -1.577 107.263 108.800 0.066 0.000 2.159 118 G HA2 -0.361 3.600 3.960 0.002 0.000 0.256 118 G HA3 -0.361 3.600 3.960 0.002 0.000 0.256 118 G C 0.079 175.100 174.900 0.202 0.000 0.977 118 G CA 0.579 45.737 45.100 0.098 0.000 0.652 118 G HN 0.597 nan 8.290 nan 0.000 0.531 119 R N -0.037 120.582 120.500 0.200 0.000 2.562 119 R HA 0.595 4.936 4.340 0.002 0.000 0.298 119 R C 0.323 176.681 176.300 0.096 0.000 0.961 119 R CA -1.092 55.100 56.100 0.153 0.000 0.881 119 R CB 0.948 31.285 30.300 0.062 0.000 1.159 119 R HN 0.048 nan 8.270 nan 0.000 0.450 120 R N 1.287 121.756 120.500 -0.053 0.000 2.640 120 R HA 0.225 4.566 4.340 0.002 0.000 0.270 120 R C -0.331 175.856 176.300 -0.187 0.000 1.024 120 R CA 0.255 56.149 56.100 -0.342 0.000 1.085 120 R CB 0.579 30.667 30.300 -0.353 0.000 0.963 120 R HN 0.766 nan 8.270 nan 0.000 0.426 121 A N 1.280 123.979 122.820 -0.202 0.000 2.566 121 A HA 0.585 4.906 4.320 0.002 0.000 0.292 121 A C -0.220 177.290 177.584 -0.124 0.000 1.112 121 A CA -0.618 51.350 52.037 -0.115 0.000 0.707 121 A CB 1.496 20.459 19.000 -0.063 0.000 1.302 121 A HN 0.698 nan 8.150 nan 0.000 0.409 122 T N -1.802 112.669 114.554 -0.138 0.000 2.881 122 T HA 0.426 4.777 4.350 0.002 0.000 0.278 122 T C 1.135 175.628 174.700 -0.346 0.000 0.982 122 T CA -0.166 61.833 62.100 -0.168 0.000 0.989 122 T CB 1.174 69.966 68.868 -0.128 0.000 1.058 122 T HN 0.779 nan 8.240 nan 0.000 0.529 123 R N 0.477 120.709 120.500 -0.446 0.000 2.083 123 R HA -0.135 4.206 4.340 0.002 0.000 0.237 123 R C 2.555 178.623 176.300 -0.386 0.000 1.137 123 R CA 2.142 57.822 56.100 -0.699 0.000 0.951 123 R CB -0.785 29.236 30.300 -0.466 0.000 0.851 123 R HN 0.841 nan 8.270 nan 0.000 0.434 124 S N -0.003 115.562 115.700 -0.226 0.000 2.399 124 S HA -0.209 4.262 4.470 0.002 0.000 0.231 124 S C 1.900 176.420 174.600 -0.134 0.000 1.022 124 S CA 1.416 59.528 58.200 -0.147 0.000 0.983 124 S CB -0.284 62.857 63.200 -0.098 0.000 0.803 124 S HN 0.590 nan 8.310 nan 0.000 0.480 125 E N 0.820 120.933 120.200 -0.145 0.000 2.077 125 E HA -0.142 4.210 4.350 0.002 0.000 0.193 125 E C 1.890 178.426 176.600 -0.108 0.000 0.989 125 E CA 1.409 57.744 56.400 -0.109 0.000 0.800 125 E CB -0.150 29.488 29.700 -0.103 0.000 0.746 125 E HN 0.489 nan 8.360 nan 0.000 0.452 126 I N 1.452 121.920 120.570 -0.170 0.000 2.179 126 I HA -0.266 3.906 4.170 0.002 0.000 0.242 126 I C 2.521 178.586 176.117 -0.087 0.000 1.088 126 I CA 1.093 62.312 61.300 -0.135 0.000 1.357 126 I CB -1.216 36.643 38.000 -0.236 0.000 1.051 126 I HN 0.310 nan 8.210 nan 0.000 0.409 127 L N 0.259 121.409 121.223 -0.121 0.000 2.042 127 L HA -0.241 4.101 4.340 0.002 0.000 0.210 127 L C 2.215 179.057 176.870 -0.047 0.000 1.076 127 L CA 1.488 56.284 54.840 -0.074 0.000 0.749 127 L CB -0.813 41.196 42.059 -0.084 0.000 0.893 127 L HN 0.238 nan 8.230 nan 0.000 0.432 128 D N 0.411 120.780 120.400 -0.052 0.000 2.117 128 D HA -0.155 4.486 4.640 0.002 0.000 0.198 128 D C 2.183 178.472 176.300 -0.018 0.000 0.982 128 D CA 1.450 55.429 54.000 -0.036 0.000 0.828 128 D CB -0.139 40.638 40.800 -0.038 0.000 0.967 128 D HN 0.504 nan 8.370 nan 0.000 0.464 129 I N -1.564 119.009 120.570 0.005 0.000 2.252 129 I HA -0.176 3.995 4.170 0.002 0.000 0.245 129 I C 2.233 178.394 176.117 0.073 0.000 1.102 129 I CA 1.007 62.349 61.300 0.070 0.000 1.385 129 I CB -0.586 37.484 38.000 0.117 0.000 1.064 129 I HN -0.094 nan 8.210 nan 0.000 0.414 130 L N 0.999 122.253 121.223 0.053 0.000 2.046 130 L HA -0.141 4.201 4.340 0.002 0.000 0.208 130 L C 2.797 179.601 176.870 -0.110 0.000 1.077 130 L CA 1.863 56.692 54.840 -0.019 0.000 0.747 130 L CB -1.003 41.067 42.059 0.018 0.000 0.896 130 L HN 0.299 nan 8.230 nan 0.000 0.432 131 T N -0.046 114.469 114.554 -0.066 0.000 2.720 131 T HA -0.195 4.156 4.350 0.002 0.000 0.268 131 T C 1.994 176.639 174.700 -0.092 0.000 1.037 131 T CA 1.383 63.443 62.100 -0.066 0.000 1.144 131 T CB -0.242 68.601 68.868 -0.041 0.000 0.864 131 T HN 0.457 nan 8.240 nan 0.000 0.444 132 A N 1.352 124.117 122.820 -0.091 0.000 1.972 132 A HA 0.344 4.666 4.320 0.002 0.000 0.219 132 A C 1.546 179.023 177.584 -0.178 0.000 1.169 132 A CA 1.306 53.283 52.037 -0.100 0.000 0.635 132 A CB -0.732 18.231 19.000 -0.062 0.000 0.810 132 A HN 0.577 nan 8.150 nan 0.000 0.446 136 S N 3.772 119.475 115.700 0.004 0.000 2.556 136 S HA 0.629 5.101 4.470 0.002 0.000 0.271 136 S C -2.613 172.010 174.600 0.038 0.000 1.135 136 S CA -1.305 56.908 58.200 0.021 0.000 0.858 136 S CB 2.407 65.619 63.200 0.020 0.000 1.114 136 S HN 0.347 nan 8.310 nan 0.000 0.468 137 P HA -0.063 nan 4.420 nan 0.000 0.217 137 P C 0.110 177.440 177.300 0.051 0.000 1.148 137 P CA 1.655 64.791 63.100 0.060 0.000 0.828 137 P CB -0.199 31.540 31.700 0.065 0.000 0.783 138 D N -2.652 117.773 120.400 0.042 0.000 2.650 138 D HA 0.233 4.874 4.640 0.002 0.000 0.265 138 D C 0.808 177.136 176.300 0.046 0.000 1.339 138 D CA -0.584 53.439 54.000 0.038 0.000 0.816 138 D CB -0.645 40.176 40.800 0.035 0.000 1.091 138 D HN -0.066 nan 8.370 nan 0.000 0.483 139 G N 0.391 109.217 108.800 0.043 0.000 2.664 139 G HA2 0.151 4.113 3.960 0.002 0.000 0.242 139 G HA3 0.151 4.113 3.960 0.002 0.000 0.242 139 G C 0.684 175.638 174.900 0.091 0.000 1.225 139 G CA -0.529 44.617 45.100 0.076 0.000 0.849 139 G HN 0.329 nan 8.290 nan 0.000 0.581 140 Y N -0.092 120.288 120.300 0.134 0.000 2.483 140 Y HA -0.170 4.381 4.550 0.001 0.000 0.291 140 Y C 2.065 178.139 175.900 0.290 0.000 1.143 140 Y CA 1.316 59.592 58.100 0.294 0.000 1.289 140 Y CB -0.303 38.380 38.460 0.371 0.000 0.983 140 Y HN 0.470 nan 8.280 nan 0.000 0.556 141 N N 1.104 119.365 118.700 -0.731 0.000 2.467 141 N HA -0.014 4.727 4.740 0.002 0.000 0.184 141 N C -0.033 175.347 175.510 -0.217 0.000 1.106 141 N CA 0.380 53.029 53.050 -0.668 0.000 0.892 141 N CB -0.001 38.090 38.487 -0.659 0.000 0.969 141 N HN 0.463 nan 8.380 nan 0.000 0.454 142 I N 1.693 122.206 120.570 -0.095 0.000 2.328 142 I HA 0.202 4.373 4.170 0.002 0.000 0.287 142 I C -0.783 175.352 176.117 0.031 0.000 1.012 142 I CA -0.789 60.499 61.300 -0.020 0.000 1.195 142 I CB 1.955 39.952 38.000 -0.004 0.000 1.350 142 I HN -0.248 nan 8.210 nan 0.000 0.464 143 V N 7.747 127.691 119.914 0.049 0.000 2.304 143 V HA 0.349 4.471 4.120 0.002 0.000 0.278 143 V C 0.345 176.473 176.094 0.057 0.000 1.018 143 V CA -0.523 61.823 62.300 0.078 0.000 0.814 143 V CB 1.030 32.935 31.823 0.137 0.000 1.021 143 V HN 0.535 nan 8.190 nan 0.000 0.440 144 L N 2.508 123.757 121.223 0.043 0.000 2.475 144 L HA 0.351 4.692 4.340 0.002 0.000 0.253 144 L C 0.859 177.758 176.870 0.047 0.000 1.198 144 L CA -0.301 54.568 54.840 0.047 0.000 0.814 144 L CB 0.423 42.508 42.059 0.043 0.000 1.134 144 L HN 0.604 nan 8.230 nan 0.000 0.478 145 Q N 0.501 120.332 119.800 0.052 0.000 2.286 145 Q HA 0.113 4.454 4.340 0.002 0.000 0.290 145 Q C 0.930 176.953 176.000 0.040 0.000 1.049 145 Q CA 0.997 56.830 55.803 0.049 0.000 0.923 145 Q CB 0.349 29.118 28.738 0.052 0.000 1.183 145 Q HN 0.820 nan 8.270 nan 0.000 0.383 146 G N 3.812 112.636 108.800 0.040 0.000 2.162 146 G HA2 -0.274 3.687 3.960 0.002 0.000 0.260 146 G HA3 -0.274 3.687 3.960 0.002 0.000 0.260 146 G C 0.285 175.201 174.900 0.027 0.000 0.976 146 G CA 0.381 45.501 45.100 0.033 0.000 0.655 146 G HN 0.772 nan 8.290 nan 0.000 0.533 147 D N -0.827 119.590 120.400 0.028 0.000 2.469 147 D HA 0.285 4.926 4.640 0.002 0.000 0.215 147 D C 1.995 178.307 176.300 0.020 0.000 1.154 147 D CA -0.103 53.901 54.000 0.007 0.000 0.832 147 D CB 0.053 40.846 40.800 -0.011 0.000 1.008 147 D HN 0.254 nan 8.370 nan 0.000 0.506 148 I N 0.677 121.291 120.570 0.073 0.000 2.335 148 I HA -0.186 3.985 4.170 0.002 0.000 0.251 148 I C 1.896 178.124 176.117 0.185 0.000 1.129 148 I CA 1.674 63.066 61.300 0.154 0.000 1.402 148 I CB -0.420 37.662 38.000 0.137 0.000 1.069 148 I HN 0.066 nan 8.210 nan 0.000 0.424 149 T N -1.747 112.864 114.554 0.096 0.000 3.194 149 T HA -0.041 4.311 4.350 0.002 0.000 0.251 149 T C 1.657 176.375 174.700 0.030 0.000 1.132 149 T CA 0.471 62.626 62.100 0.091 0.000 1.028 149 T CB -0.712 68.191 68.868 0.059 0.000 0.976 149 T HN 0.594 nan 8.240 nan 0.000 0.535 150 K N 0.654 121.007 120.400 -0.078 0.000 2.160 150 K HA -0.166 4.155 4.320 0.002 0.000 0.206 150 K C 1.310 177.774 176.600 -0.227 0.000 1.047 150 K CA 1.470 57.628 56.287 -0.216 0.000 0.930 150 K CB -0.877 31.393 32.500 -0.384 0.000 0.720 150 K HN 0.383 nan 8.250 nan 0.000 0.450 151 F N 1.600 121.570 119.950 0.034 0.000 2.407 151 F HA 0.036 4.566 4.527 0.004 0.000 0.299 151 F C 1.971 177.782 175.800 0.019 0.000 1.097 151 F CA 0.568 58.586 58.000 0.030 0.000 1.422 151 F CB -0.272 38.750 39.000 0.038 0.000 1.067 151 F HN 0.100 nan 8.300 nan 0.000 0.539 152 I N -2.869 117.800 120.570 0.165 0.000 3.783 152 I HA 0.157 4.328 4.170 0.002 0.000 0.310 152 I C 0.663 176.811 176.117 0.053 0.000 1.274 152 I CA -0.039 61.321 61.300 0.099 0.000 1.294 152 I CB -0.657 37.394 38.000 0.085 0.000 1.051 152 I HN -0.251 nan 8.210 nan 0.000 0.435 156 P HA -0.095 nan 4.420 nan 0.000 0.217 156 P C 1.599 178.906 177.300 0.011 0.000 1.151 156 P CA 0.744 63.853 63.100 0.014 0.000 0.849 156 P CB 0.047 31.753 31.700 0.010 0.000 0.787 157 L N 0.178 121.406 121.223 0.008 0.000 2.027 157 L HA -0.140 4.201 4.340 0.002 0.000 0.206 157 L C 2.325 179.200 176.870 0.008 0.000 1.074 157 L CA 1.907 56.750 54.840 0.006 0.000 0.745 157 L CB -1.442 40.619 42.059 0.004 0.000 0.898 157 L HN -0.030 nan 8.230 nan 0.000 0.433 158 E N -0.709 119.497 120.200 0.010 0.000 2.118 158 E HA -0.302 4.049 4.350 0.002 0.000 0.195 158 E C 2.419 179.033 176.600 0.022 0.000 0.992 158 E CA 1.253 57.660 56.400 0.013 0.000 0.804 158 E CB -0.158 29.548 29.700 0.009 0.000 0.741 158 E HN 0.427 nan 8.360 nan 0.000 0.458 159 R N 0.356 120.873 120.500 0.028 0.000 2.092 159 R HA -0.097 4.244 4.340 0.002 0.000 0.231 159 R C 2.605 178.915 176.300 0.016 0.000 1.119 159 R CA 1.280 57.404 56.100 0.039 0.000 0.970 159 R CB -0.125 30.202 30.300 0.045 0.000 0.864 159 R HN 0.068 nan 8.270 nan 0.000 0.440 160 R N 0.534 121.038 120.500 0.007 0.000 2.092 160 R HA -0.082 4.259 4.340 0.002 0.000 0.231 160 R C 2.223 178.518 176.300 -0.008 0.000 1.119 160 R CA 1.135 57.232 56.100 -0.004 0.000 0.970 160 R CB -0.223 30.074 30.300 -0.004 0.000 0.864 160 R HN 0.280 nan 8.270 nan 0.000 0.440 161 L N 0.826 122.048 121.223 -0.001 0.000 2.131 161 L HA -0.215 4.126 4.340 0.002 0.000 0.210 161 L C 2.436 179.304 176.870 -0.004 0.000 1.092 161 L CA 0.536 55.375 54.840 -0.001 0.000 0.759 161 L CB -0.404 41.657 42.059 0.004 0.000 0.903 161 L HN 0.230 nan 8.230 nan 0.000 0.435 162 L N -0.090 121.133 121.223 -0.001 0.000 2.042 162 L HA -0.233 4.109 4.340 0.002 0.000 0.210 162 L C 2.348 179.182 176.870 -0.060 0.000 1.076 162 L CA 1.850 56.680 54.840 -0.016 0.000 0.749 162 L CB -0.449 41.613 42.059 0.004 0.000 0.893 162 L HN 0.088 nan 8.230 nan 0.000 0.432 163 I N -0.311 120.225 120.570 -0.057 0.000 2.315 163 I HA -0.228 3.943 4.170 0.002 0.000 0.248 163 I C 2.172 178.260 176.117 -0.048 0.000 1.117 163 I CA 1.046 62.306 61.300 -0.067 0.000 1.404 163 I CB -1.634 36.332 38.000 -0.056 0.000 1.071 163 I HN 0.264 nan 8.210 nan 0.000 0.419 164 D N 0.934 121.315 120.400 -0.031 0.000 2.133 164 D HA -0.255 4.386 4.640 0.002 0.000 0.192 164 D C 1.905 178.191 176.300 -0.024 0.000 1.001 164 D CA 1.762 55.748 54.000 -0.023 0.000 0.844 164 D CB -0.341 40.450 40.800 -0.015 0.000 0.944 164 D HN 0.390 nan 8.370 nan 0.000 0.447 165 D N -0.550 119.836 120.400 -0.022 0.000 2.097 165 D HA -0.125 4.516 4.640 0.002 0.000 0.195 165 D C 1.984 178.269 176.300 -0.025 0.000 0.989 165 D CA 0.805 54.795 54.000 -0.016 0.000 0.827 165 D CB 0.028 40.827 40.800 -0.002 0.000 0.966 165 D HN -0.002 nan 8.370 nan 0.000 0.456 166 I N 0.898 121.438 120.570 -0.049 0.000 2.286 166 I HA -0.212 3.959 4.170 0.002 0.000 0.248 166 I C 2.440 178.532 176.117 -0.041 0.000 1.115 166 I CA 1.301 62.566 61.300 -0.058 0.000 1.392 166 I CB -1.585 36.347 38.000 -0.113 0.000 1.065 166 I HN 0.181 nan 8.210 nan 0.000 0.418 167 S N 0.502 116.179 115.700 -0.039 0.000 2.474 167 S HA 0.014 4.486 4.470 0.002 0.000 0.235 167 S C 1.836 176.422 174.600 -0.023 0.000 0.997 167 S CA 0.917 59.099 58.200 -0.031 0.000 0.949 167 S CB -0.252 62.931 63.200 -0.029 0.000 0.766 167 S HN 0.623 nan 8.310 nan 0.000 0.517 168 G N 1.453 110.240 108.800 -0.021 0.000 2.175 168 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 168 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 168 G C 0.202 175.093 174.900 -0.016 0.000 0.982 168 G CA 0.164 45.254 45.100 -0.018 0.000 0.641 168 G HN 1.014 nan 8.290 nan 0.000 0.527 169 I N 0.000 120.560 120.570 -0.016 0.000 2.984 169 I HA 0.000 4.171 4.170 0.002 0.000 0.288 169 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 169 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 169 I HN 0.000 nan 8.210 nan 0.000 0.494