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 2r2k_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.625 176.600 0.042 0.000 1.382 1 E CA 0.000 56.417 56.400 0.028 0.000 0.976 1 E CB 0.000 29.712 29.700 0.021 0.000 0.812 2 D N 2.888 123.321 120.400 0.056 0.000 2.683 2 D HA 0.403 5.043 4.640 -0.000 0.000 0.309 2 D C -2.336 174.005 176.300 0.069 0.000 1.238 2 D CA -1.472 52.579 54.000 0.085 0.000 0.936 2 D CB 0.731 41.609 40.800 0.131 0.000 1.001 2 D HN 0.053 nan 8.370 nan 0.000 0.505 3 P HA -0.167 nan 4.420 nan 0.000 0.250 3 P C -2.321 174.978 177.300 -0.002 0.000 1.091 3 P CA -0.162 62.946 63.100 0.013 0.000 0.774 3 P CB -0.213 31.491 31.700 0.007 0.000 0.614 4 P HA -0.103 nan 4.420 nan 0.000 0.265 4 P C 0.467 177.751 177.300 -0.026 0.000 1.111 4 P CA 2.286 65.375 63.100 -0.018 0.000 0.748 4 P CB -0.244 31.442 31.700 -0.023 0.000 0.697 5 A N 1.542 124.349 122.820 -0.022 0.000 2.783 5 A HA -0.252 4.068 4.320 -0.000 0.000 0.292 5 A C 0.550 178.117 177.584 -0.029 0.000 1.495 5 A CA 0.967 52.988 52.037 -0.027 0.000 0.787 5 A CB -2.111 16.869 19.000 -0.035 0.000 1.017 5 A HN 0.614 nan 8.150 nan 0.000 0.516 6 c N 0.866 119.459 118.600 -0.012 0.000 2.135 6 c HA 0.490 5.060 4.570 -0.000 0.000 0.345 6 c C 1.816 175.905 174.090 -0.002 0.000 1.067 6 c CA -0.180 56.151 56.329 0.004 0.000 1.517 6 c CB -0.735 41.807 42.510 0.054 0.000 1.923 6 c HN 1.451 nan 8.230 nan 0.000 0.466 7 G N 3.617 112.403 108.800 -0.025 0.000 2.390 7 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.265 7 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.265 7 G C 0.615 175.491 174.900 -0.041 0.000 0.614 7 G CA 1.344 46.421 45.100 -0.038 0.000 1.967 7 G HN 1.368 nan 8.290 nan 0.000 0.559 8 S N -1.286 114.398 115.700 -0.027 0.000 3.310 8 S HA -0.200 4.270 4.470 -0.000 0.000 0.431 8 S C 0.343 174.910 174.600 -0.054 0.000 0.807 8 S CA 0.483 58.662 58.200 -0.034 0.000 1.358 8 S CB -1.280 61.895 63.200 -0.041 0.000 1.027 8 S HN 0.643 nan 8.310 nan 0.000 0.666 9 I N 4.915 125.470 120.570 -0.026 0.000 2.441 9 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 9 I C 0.433 176.531 176.117 -0.032 0.000 0.994 9 I CA -1.207 60.077 61.300 -0.028 0.000 1.144 9 I CB 1.994 40.032 38.000 0.063 0.000 1.314 9 I HN 0.242 nan 8.210 nan 0.000 0.445 10 V N 7.885 127.724 119.914 -0.125 0.000 2.470 10 V HA 0.157 4.277 4.120 -0.000 0.000 0.276 10 V C -2.037 174.127 176.094 0.117 0.000 1.040 10 V CA -1.309 60.931 62.300 -0.101 0.000 1.008 10 V CB 0.298 31.870 31.823 -0.419 0.000 0.990 10 V HN 0.574 nan 8.190 nan 0.000 0.477 11 P HA 0.301 nan 4.420 nan 0.000 0.274 11 P C 0.654 177.996 177.300 0.070 0.000 1.237 11 P CA -0.483 62.682 63.100 0.109 0.000 0.793 11 P CB 0.781 32.506 31.700 0.042 0.000 0.977 12 R N 1.523 121.975 120.500 -0.079 0.000 2.096 12 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 12 R C 2.277 178.240 176.300 -0.562 0.000 1.139 12 R CA 1.824 57.582 56.100 -0.571 0.000 0.952 12 R CB -0.574 29.489 30.300 -0.395 0.000 0.854 12 R HN 0.570 nan 8.270 nan 0.000 0.436 13 R N 0.727 121.073 120.500 -0.257 0.000 2.170 13 R HA -0.169 4.170 4.340 -0.000 0.000 0.242 13 R C 1.863 178.092 176.300 -0.119 0.000 1.145 13 R CA 1.812 57.807 56.100 -0.174 0.000 0.984 13 R CB -0.365 29.881 30.300 -0.091 0.000 0.869 13 R HN 0.384 nan 8.270 nan 0.000 0.455 14 E N 1.295 121.459 120.200 -0.061 0.000 2.086 14 E HA -0.085 4.264 4.350 -0.000 0.000 0.190 14 E C 1.256 177.941 176.600 0.141 0.000 0.975 14 E CA 0.754 57.181 56.400 0.043 0.000 0.813 14 E CB -0.008 29.740 29.700 0.080 0.000 0.768 14 E HN 0.659 nan 8.360 nan 0.000 0.457 15 W N 0.945 122.298 121.300 0.089 0.000 3.447 15 W HA 0.263 4.923 4.660 0.000 0.000 0.348 15 W C -0.642 175.922 176.519 0.074 0.000 1.220 15 W CA -0.252 57.169 57.345 0.127 0.000 1.809 15 W CB -0.448 29.157 29.460 0.243 0.000 1.040 15 W HN -0.038 nan 8.180 nan 0.000 0.735 16 R N 0.219 120.698 120.500 -0.036 0.000 3.416 16 R HA -0.186 4.154 4.340 -0.000 0.000 0.263 16 R C 0.545 176.709 176.300 -0.227 0.000 1.053 16 R CA 0.853 56.895 56.100 -0.096 0.000 0.705 16 R CB -2.250 28.066 30.300 0.026 0.000 1.124 16 R HN 0.303 nan 8.270 nan 0.000 0.444 17 A N 0.716 123.142 122.820 -0.658 0.000 2.346 17 A HA 0.517 4.837 4.320 -0.000 0.000 0.252 17 A C 0.837 178.208 177.584 -0.356 0.000 1.089 17 A CA -0.226 51.325 52.037 -0.811 0.000 0.797 17 A CB 0.429 18.486 19.000 -1.571 0.000 1.047 17 A HN 0.310 nan 8.150 nan 0.000 0.494 18 L N 0.341 121.438 121.223 -0.211 0.000 2.416 18 L HA 0.540 4.880 4.340 -0.000 0.000 0.262 18 L C 0.968 177.775 176.870 -0.105 0.000 1.093 18 L CA -0.656 54.120 54.840 -0.106 0.000 0.801 18 L CB 1.124 43.164 42.059 -0.032 0.000 1.191 18 L HN 0.798 nan 8.230 nan 0.000 0.459 19 A N 1.449 124.228 122.820 -0.069 0.000 2.524 19 A HA 0.232 4.552 4.320 -0.000 0.000 0.250 19 A C 0.315 177.884 177.584 -0.025 0.000 1.078 19 A CA 0.086 52.091 52.037 -0.053 0.000 0.761 19 A CB 0.255 19.233 19.000 -0.036 0.000 1.012 19 A HN 0.643 nan 8.150 nan 0.000 0.500 20 S N 1.344 117.031 115.700 -0.021 0.000 2.592 20 S HA 0.255 4.725 4.470 -0.000 0.000 0.271 20 S C 0.429 175.035 174.600 0.010 0.000 1.326 20 S CA -0.114 58.090 58.200 0.008 0.000 1.024 20 S CB 0.388 63.593 63.200 0.009 0.000 0.921 20 S HN 0.676 nan 8.310 nan 0.000 0.527 21 E N 1.355 121.569 120.200 0.023 0.000 2.968 21 E HA 0.207 4.557 4.350 -0.000 0.000 0.202 21 E C -1.039 175.573 176.600 0.021 0.000 0.979 21 E CA -0.318 56.094 56.400 0.019 0.000 1.192 21 E CB 0.437 30.150 29.700 0.022 0.000 1.059 21 E HN 0.549 nan 8.360 nan 0.000 0.470 22 c N 0.614 119.227 118.600 0.020 0.000 2.435 22 c HA 0.340 4.909 4.570 -0.000 0.000 0.375 22 c C 1.578 175.675 174.090 0.011 0.000 1.281 22 c CA -0.421 55.916 56.329 0.014 0.000 1.963 22 c CB 0.512 43.031 42.510 0.014 0.000 2.490 22 c HN 0.514 nan 8.230 nan 0.000 0.557 23 R N 0.344 120.848 120.500 0.007 0.000 2.282 23 R HA 0.088 4.428 4.340 -0.000 0.000 0.195 23 R C 0.372 176.678 176.300 0.010 0.000 0.909 23 R CA 0.234 56.339 56.100 0.008 0.000 1.039 23 R CB 0.251 30.555 30.300 0.006 0.000 1.015 23 R HN 0.777 nan 8.270 nan 0.000 0.513 24 E N 1.560 121.764 120.200 0.006 0.000 2.299 24 E HA 0.050 4.400 4.350 -0.000 0.000 0.272 24 E C -0.415 176.199 176.600 0.022 0.000 1.043 24 E CA -0.060 56.346 56.400 0.009 0.000 0.895 24 E CB 0.746 30.445 29.700 -0.002 0.000 1.011 24 E HN 0.003 nan 8.360 nan 0.000 0.432 25 R N 1.950 122.467 120.500 0.028 0.000 2.528 25 R HA 0.334 4.674 4.340 -0.000 0.000 0.271 25 R C -0.398 175.935 176.300 0.054 0.000 1.056 25 R CA -0.853 55.273 56.100 0.043 0.000 1.117 25 R CB 0.564 30.888 30.300 0.040 0.000 1.085 25 R HN 0.315 nan 8.270 nan 0.000 0.530 26 L N 0.492 121.761 121.223 0.075 0.000 2.296 26 L HA 0.189 4.528 4.340 -0.000 0.000 0.286 26 L C 0.219 177.145 176.870 0.092 0.000 1.023 26 L CA 0.072 54.969 54.840 0.095 0.000 0.812 26 L CB 1.771 43.908 42.059 0.130 0.000 1.223 26 L HN 0.569 nan 8.230 nan 0.000 0.421 27 T N 5.748 120.352 114.554 0.083 0.000 2.933 27 T HA 0.183 4.533 4.350 -0.000 0.000 0.263 27 T C 0.611 175.360 174.700 0.082 0.000 0.925 27 T CA -0.153 61.989 62.100 0.071 0.000 1.156 27 T CB -0.651 68.252 68.868 0.057 0.000 0.916 27 T HN 0.573 nan 8.240 nan 0.000 0.601 28 R N 4.714 125.260 120.500 0.077 0.000 2.594 28 R HA 0.366 4.705 4.340 -0.000 0.000 0.272 28 R C -2.058 174.272 176.300 0.050 0.000 1.074 28 R CA -1.343 54.800 56.100 0.072 0.000 1.105 28 R CB 0.211 30.548 30.300 0.061 0.000 1.008 28 R HN 0.498 nan 8.270 nan 0.000 0.472 29 P HA 0.156 nan 4.420 nan 0.000 0.282 29 P C -0.896 176.451 177.300 0.080 0.000 1.249 29 P CA -0.567 62.562 63.100 0.049 0.000 0.806 29 P CB 0.916 32.632 31.700 0.027 0.000 0.984 30 V N 3.551 123.532 119.914 0.111 0.000 2.546 30 V HA 0.222 4.341 4.120 -0.000 0.000 0.284 30 V C 1.893 178.072 176.094 0.142 0.000 1.050 30 V CA -0.119 62.277 62.300 0.161 0.000 0.981 30 V CB 1.021 32.981 31.823 0.229 0.000 0.990 30 V HN 0.619 nan 8.190 nan 0.000 0.474 31 R N 3.090 123.664 120.500 0.122 0.000 2.112 31 R HA 0.094 4.434 4.340 -0.000 0.000 0.216 31 R C -0.207 176.046 176.300 -0.079 0.000 1.080 31 R CA 0.594 56.660 56.100 -0.056 0.000 0.996 31 R CB 0.182 30.303 30.300 -0.299 0.000 0.902 31 R HN 0.647 nan 8.270 nan 0.000 0.449 32 Y N -0.558 119.922 120.300 0.300 0.000 2.457 32 Y HA 0.489 5.039 4.550 -0.001 0.000 0.333 32 Y C -0.510 175.595 175.900 0.342 0.000 1.119 32 Y CA -1.039 57.278 58.100 0.362 0.000 1.143 32 Y CB 2.081 40.826 38.460 0.475 0.000 1.230 32 Y HN -0.333 nan 8.280 nan 0.000 0.469 33 V N 3.170 123.385 119.914 0.502 0.000 2.447 33 V HA 0.318 4.438 4.120 -0.000 0.000 0.292 33 V C -0.988 175.310 176.094 0.341 0.000 1.021 33 V CA -0.887 61.639 62.300 0.376 0.000 0.850 33 V CB 1.582 33.610 31.823 0.341 0.000 1.005 33 V HN 0.539 nan 8.190 nan 0.000 0.426 34 V N 6.073 126.150 119.914 0.271 0.000 2.333 34 V HA 0.371 4.491 4.120 -0.000 0.000 0.274 34 V C 0.130 176.304 176.094 0.134 0.000 1.028 34 V CA -0.573 61.849 62.300 0.203 0.000 0.851 34 V CB 1.584 33.559 31.823 0.254 0.000 1.000 34 V HN 0.581 nan 8.190 nan 0.000 0.456 35 V N 5.616 125.607 119.914 0.129 0.000 2.461 35 V HA 0.597 4.717 4.120 -0.000 0.000 0.275 35 V C 0.517 176.628 176.094 0.030 0.000 1.047 35 V CA 0.177 62.526 62.300 0.080 0.000 0.955 35 V CB 1.327 33.132 31.823 -0.030 0.000 0.988 35 V HN 1.086 nan 8.190 nan 0.000 0.471 36 S N 3.396 119.109 115.700 0.021 0.000 2.851 36 S HA 0.770 5.240 4.470 -0.000 0.000 0.313 36 S C -0.847 173.847 174.600 0.156 0.000 1.163 36 S CA -0.888 57.333 58.200 0.035 0.000 0.850 36 S CB 2.057 65.183 63.200 -0.123 0.000 1.245 36 S HN 1.015 nan 8.310 nan 0.000 0.558 37 H N -2.305 116.814 119.070 0.082 0.000 2.865 37 H HA 0.570 5.126 4.556 -0.000 0.000 0.362 37 H C 0.681 176.093 175.328 0.139 0.000 1.114 37 H CA -0.442 55.700 56.048 0.157 0.000 1.208 37 H CB 1.567 31.506 29.762 0.296 0.000 1.727 37 H HN 0.692 nan 8.280 nan 0.000 0.534 38 T N 0.566 115.148 114.554 0.047 0.000 3.007 38 T HA -0.008 4.342 4.350 -0.000 0.000 0.270 38 T C 1.673 176.287 174.700 -0.142 0.000 1.107 38 T CA 0.644 62.768 62.100 0.040 0.000 1.118 38 T CB -0.467 68.430 68.868 0.049 0.000 0.889 38 T HN 1.415 nan 8.240 nan 0.000 0.506 39 A N 0.193 122.720 122.820 -0.488 0.000 2.829 39 A HA 0.003 4.323 4.320 -0.000 0.000 0.267 39 A C 1.016 178.453 177.584 -0.245 0.000 1.370 39 A CA 1.239 52.944 52.037 -0.554 0.000 0.900 39 A CB -2.213 16.515 19.000 -0.453 0.000 1.044 39 A HN 1.214 nan 8.150 nan 0.000 0.691 40 G N -1.195 107.499 108.800 -0.177 0.000 2.736 40 G HA2 0.584 4.544 3.960 -0.000 0.000 0.229 40 G HA3 0.584 4.544 3.960 -0.000 0.000 0.229 40 G C 0.178 175.004 174.900 -0.123 0.000 1.380 40 G CA 0.334 45.353 45.100 -0.136 0.000 1.040 40 G HN 0.851 nan 8.290 nan 0.000 0.568 41 S N 0.325 115.951 115.700 -0.124 0.000 2.580 41 S HA 0.326 4.796 4.470 -0.000 0.000 0.274 41 S C 0.058 174.587 174.600 -0.119 0.000 1.329 41 S CA -0.538 57.573 58.200 -0.149 0.000 1.036 41 S CB 0.440 63.534 63.200 -0.175 0.000 0.919 41 S HN 0.686 nan 8.310 nan 0.000 0.515 42 H N -0.836 118.168 119.070 -0.110 0.000 2.517 42 H HA 0.740 5.297 4.556 0.000 0.000 0.346 42 H C -0.401 174.895 175.328 -0.054 0.000 1.222 42 H CA -1.092 54.908 56.048 -0.079 0.000 1.314 42 H CB 0.611 30.328 29.762 -0.077 0.000 1.609 42 H HN 0.762 nan 8.280 nan 0.000 0.571 43 c N 1.005 119.666 118.600 0.101 0.000 2.985 43 c HA 0.307 4.877 4.570 -0.000 0.000 0.314 43 c C 0.251 174.398 174.090 0.096 0.000 1.215 43 c CA -0.524 55.826 56.329 0.035 0.000 1.414 43 c CB 1.703 44.189 42.510 -0.041 0.000 1.842 43 c HN 0.981 nan 8.230 nan 0.000 0.477 44 D N 0.253 120.701 120.400 0.081 0.000 2.474 44 D HA 0.169 4.809 4.640 -0.000 0.000 0.213 44 D C 0.592 176.931 176.300 0.064 0.000 1.120 44 D CA 0.503 54.553 54.000 0.085 0.000 0.836 44 D CB 0.141 40.996 40.800 0.092 0.000 1.019 44 D HN 0.875 nan 8.370 nan 0.000 0.507 45 T N -3.096 111.489 114.554 0.052 0.000 2.918 45 T HA 0.510 4.860 4.350 -0.000 0.000 0.286 45 T C -2.208 172.536 174.700 0.074 0.000 1.026 45 T CA -1.965 60.168 62.100 0.055 0.000 1.031 45 T CB 2.632 71.524 68.868 0.041 0.000 1.046 45 T HN -0.400 nan 8.240 nan 0.000 0.479 46 P HA 0.032 nan 4.420 nan 0.000 0.218 46 P C 1.595 178.977 177.300 0.137 0.000 1.149 46 P CA 1.166 64.359 63.100 0.154 0.000 0.817 46 P CB -0.169 31.602 31.700 0.119 0.000 0.785 47 A N 0.198 123.070 122.820 0.086 0.000 1.877 47 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 47 A C 2.350 179.961 177.584 0.046 0.000 1.186 47 A CA 2.407 54.485 52.037 0.068 0.000 0.620 47 A CB -1.580 17.449 19.000 0.047 0.000 0.822 47 A HN 0.335 nan 8.150 nan 0.000 0.443 48 S N -1.379 114.335 115.700 0.024 0.000 2.406 48 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 48 S C 1.757 176.326 174.600 -0.051 0.000 1.020 48 S CA 1.199 59.392 58.200 -0.011 0.000 0.965 48 S CB -1.060 62.130 63.200 -0.017 0.000 0.798 48 S HN 0.529 nan 8.310 nan 0.000 0.488 49 c N 1.684 120.251 118.600 -0.055 0.000 2.500 49 c HA 0.488 5.057 4.570 -0.000 0.000 0.273 49 c C 3.001 176.885 174.090 -0.344 0.000 1.428 49 c CA 0.180 56.379 56.329 -0.216 0.000 1.766 49 c CB -1.566 40.825 42.510 -0.199 0.000 1.817 49 c HN 0.764 nan 8.230 nan 0.000 0.543 50 A N -0.411 122.377 122.820 -0.054 0.000 1.903 50 A HA -0.097 4.223 4.320 -0.000 0.000 0.213 50 A C 2.226 179.833 177.584 0.039 0.000 1.185 50 A CA 0.963 53.054 52.037 0.090 0.000 0.628 50 A CB -0.392 18.745 19.000 0.229 0.000 0.830 50 A HN 0.533 nan 8.150 nan 0.000 0.446 51 Q N -0.742 119.063 119.800 0.008 0.000 2.079 51 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 51 Q C 2.166 178.134 176.000 -0.053 0.000 0.974 51 Q CA 1.813 57.618 55.803 0.004 0.000 0.840 51 Q CB -0.268 28.467 28.738 -0.006 0.000 0.898 51 Q HN 0.713 nan 8.270 nan 0.000 0.430 52 Q N 0.302 120.027 119.800 -0.126 0.000 2.224 52 Q HA -0.011 4.328 4.340 -0.000 0.000 0.203 52 Q C 1.721 177.579 176.000 -0.236 0.000 0.970 52 Q CA 1.400 57.102 55.803 -0.168 0.000 0.865 52 Q CB -0.278 28.348 28.738 -0.187 0.000 0.922 52 Q HN 0.328 nan 8.270 nan 0.000 0.445 53 A N 0.085 122.686 122.820 -0.365 0.000 1.855 53 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 53 A C 2.043 179.447 177.584 -0.300 0.000 1.191 53 A CA 1.583 53.275 52.037 -0.575 0.000 0.613 53 A CB -0.687 17.683 19.000 -1.050 0.000 0.829 53 A HN 0.502 nan 8.150 nan 0.000 0.442 54 Q N -0.391 119.419 119.800 0.016 0.000 2.133 54 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 54 Q C 1.939 177.996 176.000 0.096 0.000 0.991 54 Q CA 1.726 57.672 55.803 0.240 0.000 0.867 54 Q CB -0.250 28.620 28.738 0.219 0.000 0.911 54 Q HN 0.649 nan 8.270 nan 0.000 0.417 55 N N -0.318 118.385 118.700 0.005 0.000 2.069 55 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 55 N C 1.810 177.312 175.510 -0.014 0.000 1.031 55 N CA 1.272 54.316 53.050 -0.011 0.000 0.852 55 N CB -0.480 37.975 38.487 -0.054 0.000 1.018 55 N HN 0.070 nan 8.380 nan 0.000 0.423 56 V N 1.370 121.235 119.914 -0.081 0.000 2.343 56 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 56 V C 2.528 178.477 176.094 -0.242 0.000 1.051 56 V CA 1.602 63.813 62.300 -0.149 0.000 1.036 56 V CB -0.575 31.150 31.823 -0.164 0.000 0.654 56 V HN 0.391 nan 8.190 nan 0.000 0.451 57 Q N 0.374 120.125 119.800 -0.081 0.000 2.083 57 Q HA -0.186 4.154 4.340 -0.000 0.000 0.198 57 Q C 2.507 178.555 176.000 0.080 0.000 0.969 57 Q CA 2.030 57.854 55.803 0.036 0.000 0.838 57 Q CB -0.114 28.798 28.738 0.290 0.000 0.900 57 Q HN 0.783 nan 8.270 nan 0.000 0.436 58 S N -0.389 115.369 115.700 0.097 0.000 2.382 58 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 58 S C 1.895 176.550 174.600 0.091 0.000 1.027 58 S CA 1.125 59.377 58.200 0.087 0.000 0.991 58 S CB -0.849 62.401 63.200 0.083 0.000 0.823 58 S HN 0.600 nan 8.310 nan 0.000 0.469 59 Y N 2.381 122.674 120.300 -0.012 0.000 2.293 59 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 59 Y C 2.233 178.150 175.900 0.029 0.000 1.137 59 Y CA 1.818 59.918 58.100 -0.000 0.000 1.202 59 Y CB -0.654 37.813 38.460 0.012 0.000 0.990 59 Y HN 0.346 nan 8.280 nan 0.000 0.537 60 H N -1.554 117.344 119.070 -0.286 0.000 2.436 60 H HA 0.014 4.570 4.556 -0.000 0.000 0.294 60 H C 2.332 177.457 175.328 -0.339 0.000 1.048 60 H CA 1.532 57.298 56.048 -0.469 0.000 1.353 60 H CB -0.461 29.223 29.762 -0.131 0.000 1.414 60 H HN 0.287 nan 8.280 nan 0.000 0.536 61 V N 0.687 120.594 119.914 -0.011 0.000 2.374 61 V HA -0.081 4.039 4.120 -0.000 0.000 0.241 61 V C 2.356 178.416 176.094 -0.056 0.000 1.034 61 V CA 1.098 63.397 62.300 -0.001 0.000 1.037 61 V CB 0.024 31.879 31.823 0.053 0.000 0.682 61 V HN 0.258 nan 8.190 nan 0.000 0.463 62 R N 0.996 121.465 120.500 -0.052 0.000 2.055 62 R HA -0.004 4.335 4.340 -0.000 0.000 0.228 62 R C 1.998 178.236 176.300 -0.105 0.000 1.143 62 R CA 1.361 57.431 56.100 -0.050 0.000 0.945 62 R CB -1.352 28.940 30.300 -0.013 0.000 0.841 62 R HN 0.479 nan 8.270 nan 0.000 0.429 63 N N 0.970 119.574 118.700 -0.161 0.000 2.109 63 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 63 N C 1.975 177.265 175.510 -0.367 0.000 1.034 63 N CA 0.979 53.895 53.050 -0.224 0.000 0.846 63 N CB -0.208 38.167 38.487 -0.187 0.000 1.010 63 N HN 0.150 nan 8.380 nan 0.000 0.425 64 L N -0.051 120.794 121.223 -0.630 0.000 2.492 64 L HA 0.177 4.517 4.340 -0.000 0.000 0.223 64 L C 0.865 177.399 176.870 -0.560 0.000 1.132 64 L CA 0.181 54.552 54.840 -0.782 0.000 0.850 64 L CB -0.413 40.756 42.059 -1.483 0.000 0.966 64 L HN 0.235 nan 8.230 nan 0.000 0.454 65 G N -0.592 108.012 108.800 -0.328 0.000 2.221 65 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 65 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 65 G C -0.284 174.675 174.900 0.098 0.000 1.041 65 G CA -0.231 44.812 45.100 -0.096 0.000 0.807 65 G HN 0.166 nan 8.290 nan 0.000 0.502 66 W N -1.281 119.973 121.300 -0.077 0.000 2.415 66 W HA 0.557 5.217 4.660 -0.001 0.000 0.355 66 W C 1.884 178.388 176.519 -0.025 0.000 1.161 66 W CA -1.250 56.059 57.345 -0.060 0.000 1.315 66 W CB -0.072 29.336 29.460 -0.087 0.000 1.261 66 W HN 0.514 nan 8.180 nan 0.000 0.636 67 c N -1.368 117.361 118.600 0.214 0.000 2.432 67 c HA 0.002 4.572 4.570 -0.000 0.000 0.282 67 c C 0.370 174.532 174.090 0.120 0.000 1.388 67 c CA 1.018 57.419 56.329 0.119 0.000 1.777 67 c CB -1.140 41.410 42.510 0.067 0.000 1.882 67 c HN 0.605 nan 8.230 nan 0.000 0.520 68 D N -2.029 118.475 120.400 0.174 0.000 2.755 68 D HA 0.234 4.874 4.640 -0.000 0.000 0.277 68 D C -0.978 175.470 176.300 0.247 0.000 1.261 68 D CA -0.291 53.809 54.000 0.167 0.000 0.759 68 D CB 1.348 42.213 40.800 0.109 0.000 1.279 68 D HN 0.187 nan 8.370 nan 0.000 0.420 69 V N 1.928 121.981 119.914 0.231 0.000 2.625 69 V HA 0.326 4.446 4.120 -0.000 0.000 0.305 69 V C 1.572 177.808 176.094 0.236 0.000 1.055 69 V CA 1.607 64.043 62.300 0.227 0.000 1.209 69 V CB 0.576 32.497 31.823 0.163 0.000 0.877 69 V HN 0.719 nan 8.190 nan 0.000 0.489 70 G N 5.847 114.876 108.800 0.382 0.000 2.479 70 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 70 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 70 G C 0.401 175.276 174.900 -0.042 0.000 1.115 70 G CA 0.536 45.692 45.100 0.094 0.000 0.757 70 G HN 0.775 nan 8.290 nan 0.000 0.560 71 Y N -0.569 119.838 120.300 0.179 0.000 2.307 71 Y HA 0.273 4.823 4.550 0.000 0.000 0.324 71 Y C 1.404 177.244 175.900 -0.099 0.000 1.238 71 Y CA -0.771 57.348 58.100 0.031 0.000 1.280 71 Y CB 1.131 39.602 38.460 0.018 0.000 1.248 71 Y HN -0.065 nan 8.280 nan 0.000 0.508 72 N N 0.696 119.374 118.700 -0.037 0.000 2.250 72 N HA 0.052 4.792 4.740 -0.000 0.000 0.181 72 N C -1.182 173.851 175.510 -0.795 0.000 1.017 72 N CA 0.851 53.665 53.050 -0.393 0.000 0.866 72 N CB 0.202 38.487 38.487 -0.337 0.000 0.985 72 N HN 0.343 nan 8.380 nan 0.000 0.429 73 F N -0.218 119.668 119.950 -0.107 0.000 2.608 73 F HA 0.449 4.976 4.527 -0.000 0.000 0.309 73 F C -1.115 174.607 175.800 -0.129 0.000 1.103 73 F CA -0.941 56.978 58.000 -0.136 0.000 0.954 73 F CB 1.533 40.388 39.000 -0.242 0.000 1.267 73 F HN -0.289 nan 8.300 nan 0.000 0.444 74 L N 4.419 125.675 121.223 0.056 0.000 2.329 74 L HA 0.596 4.936 4.340 -0.000 0.000 0.279 74 L C -0.829 175.994 176.870 -0.079 0.000 1.014 74 L CA -0.643 54.139 54.840 -0.097 0.000 0.814 74 L CB 1.436 43.383 42.059 -0.188 0.000 1.257 74 L HN 0.359 nan 8.230 nan 0.000 0.424 75 I N 1.794 122.226 120.570 -0.231 0.000 2.412 75 I HA 0.533 4.703 4.170 -0.000 0.000 0.296 75 I C 0.593 176.599 176.117 -0.184 0.000 0.987 75 I CA -0.306 60.825 61.300 -0.283 0.000 1.180 75 I CB 1.408 38.935 38.000 -0.789 0.000 1.340 75 I HN 0.613 nan 8.210 nan 0.000 0.455 76 G N 3.619 112.397 108.800 -0.037 0.000 2.441 76 G HA2 0.441 4.401 3.960 -0.000 0.000 0.334 76 G HA3 0.441 4.401 3.960 -0.000 0.000 0.334 76 G C 0.226 175.150 174.900 0.039 0.000 1.161 76 G CA -0.341 44.755 45.100 -0.006 0.000 0.935 76 G HN 0.687 nan 8.290 nan 0.000 0.488 77 E N -0.036 120.214 120.200 0.084 0.000 2.511 77 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 77 E C 0.851 177.502 176.600 0.085 0.000 1.066 77 E CA 0.415 56.879 56.400 0.106 0.000 0.871 77 E CB 0.358 30.148 29.700 0.150 0.000 0.863 77 E HN 0.645 nan 8.360 nan 0.000 0.520 78 D N -0.255 120.196 120.400 0.085 0.000 2.349 78 D HA -0.013 4.627 4.640 -0.000 0.000 0.224 78 D C 1.238 177.579 176.300 0.068 0.000 1.029 78 D CA 0.630 54.680 54.000 0.084 0.000 0.879 78 D CB -0.035 40.833 40.800 0.112 0.000 0.906 78 D HN 0.121 nan 8.370 nan 0.000 0.528 79 G N -0.010 108.824 108.800 0.057 0.000 2.160 79 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.244 79 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.244 79 G C -0.213 174.692 174.900 0.008 0.000 1.022 79 G CA 0.343 45.459 45.100 0.027 0.000 0.741 79 G HN 0.417 nan 8.290 nan 0.000 0.508 80 L N -0.542 120.702 121.223 0.034 0.000 2.370 80 L HA 0.714 5.054 4.340 -0.000 0.000 0.266 80 L C 0.285 177.140 176.870 -0.025 0.000 1.002 80 L CA -1.497 53.322 54.840 -0.034 0.000 0.818 80 L CB 2.289 44.288 42.059 -0.100 0.000 1.325 80 L HN -0.090 nan 8.230 nan 0.000 0.418 81 V N 1.602 121.442 119.914 -0.123 0.000 2.439 81 V HA 0.318 4.438 4.120 -0.000 0.000 0.282 81 V C -0.847 175.174 176.094 -0.122 0.000 1.039 81 V CA -0.442 61.816 62.300 -0.070 0.000 0.913 81 V CB 1.076 32.819 31.823 -0.132 0.000 0.983 81 V HN 0.374 nan 8.190 nan 0.000 0.460 82 Y N 2.115 122.395 120.300 -0.034 0.000 2.360 82 Y HA 0.380 4.930 4.550 -0.001 0.000 0.337 82 Y C 0.526 176.493 175.900 0.111 0.000 1.039 82 Y CA -0.795 57.278 58.100 -0.045 0.000 1.109 82 Y CB 1.280 39.525 38.460 -0.359 0.000 1.201 82 Y HN 0.663 nan 8.280 nan 0.000 0.458 83 E N 2.108 122.526 120.200 0.363 0.000 2.259 83 E HA 0.414 4.764 4.350 -0.000 0.000 0.281 83 E C -0.069 176.729 176.600 0.331 0.000 1.037 83 E CA -0.007 56.566 56.400 0.288 0.000 0.854 83 E CB 0.695 30.555 29.700 0.267 0.000 1.051 83 E HN 0.946 nan 8.360 nan 0.000 0.409 84 G N 4.171 112.955 108.800 -0.027 0.000 2.930 84 G HA2 0.027 3.987 3.960 -0.000 0.000 0.209 84 G HA3 0.027 3.987 3.960 -0.000 0.000 0.209 84 G C 0.850 175.718 174.900 -0.054 0.000 2.018 84 G CA -0.303 44.855 45.100 0.096 0.000 0.751 84 G HN 0.537 nan 8.290 nan 0.000 0.770 85 R N 0.366 120.769 120.500 -0.162 0.000 2.275 85 R HA 0.265 4.605 4.340 -0.000 0.000 0.199 85 R C 1.425 177.565 176.300 -0.267 0.000 0.989 85 R CA 0.589 56.603 56.100 -0.143 0.000 1.016 85 R CB -0.184 30.070 30.300 -0.076 0.000 0.918 85 R HN 0.713 nan 8.270 nan 0.000 0.473 86 G N 0.441 108.857 108.800 -0.641 0.000 2.645 86 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.239 86 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.239 86 G C -0.016 174.609 174.900 -0.459 0.000 1.331 86 G CA 0.024 44.664 45.100 -0.766 0.000 0.890 86 G HN 0.465 nan 8.290 nan 0.000 0.572 87 W N 0.333 121.680 121.300 0.078 0.000 3.047 87 W HA 0.238 4.897 4.660 -0.001 0.000 0.250 87 W C 2.320 178.889 176.519 0.084 0.000 1.314 87 W CA 0.425 57.860 57.345 0.150 0.000 1.540 87 W CB 0.136 29.704 29.460 0.180 0.000 1.127 87 W HN 0.423 nan 8.180 nan 0.000 0.679 88 N N -0.291 118.543 118.700 0.224 0.000 2.445 88 N HA 0.083 4.823 4.740 -0.000 0.000 0.204 88 N C -0.168 175.398 175.510 0.093 0.000 1.098 88 N CA 0.226 53.369 53.050 0.156 0.000 0.859 88 N CB 0.465 39.034 38.487 0.137 0.000 1.249 88 N HN -0.041 nan 8.380 nan 0.000 0.462 89 I N 2.638 123.240 120.570 0.053 0.000 2.396 89 I HA 0.027 4.196 4.170 -0.000 0.000 0.289 89 I C 0.814 176.954 176.117 0.039 0.000 1.056 89 I CA -0.275 61.045 61.300 0.033 0.000 1.365 89 I CB 0.680 38.685 38.000 0.009 0.000 1.407 89 I HN -0.110 nan 8.210 nan 0.000 0.509 90 K N 5.401 125.831 120.400 0.050 0.000 2.484 90 K HA 0.191 4.511 4.320 -0.000 0.000 0.280 90 K C 0.412 177.048 176.600 0.060 0.000 1.013 90 K CA -0.010 56.318 56.287 0.068 0.000 1.029 90 K CB 0.324 32.852 32.500 0.048 0.000 0.902 90 K HN 0.818 nan 8.250 nan 0.000 0.481 91 G N 1.776 110.655 108.800 0.132 0.000 2.562 91 G HA2 0.483 4.443 3.960 -0.000 0.000 0.275 91 G HA3 0.483 4.443 3.960 -0.000 0.000 0.275 91 G C -0.942 174.015 174.900 0.095 0.000 1.196 91 G CA -0.492 44.713 45.100 0.175 0.000 0.908 91 G HN 0.722 nan 8.290 nan 0.000 0.524 92 A N -0.017 122.812 122.820 0.015 0.000 2.978 92 A HA 0.603 4.923 4.320 -0.000 0.000 0.341 92 A C 0.140 177.643 177.584 -0.135 0.000 1.105 92 A CA -0.302 51.580 52.037 -0.259 0.000 0.819 92 A CB -0.094 18.530 19.000 -0.626 0.000 1.080 92 A HN 1.007 nan 8.150 nan 0.000 0.476 93 H N -2.019 117.012 119.070 -0.064 0.000 3.436 93 H HA 0.589 5.145 4.556 -0.000 0.000 0.244 93 H C 0.702 176.090 175.328 0.100 0.000 1.009 93 H CA 0.708 56.785 56.048 0.048 0.000 1.129 93 H CB 0.770 30.635 29.762 0.172 0.000 1.473 93 H HN 0.497 nan 8.280 nan 0.000 0.510 94 A N 0.896 123.534 122.820 -0.303 0.000 2.568 94 A HA 0.685 5.004 4.320 -0.000 0.000 0.287 94 A C 0.888 178.484 177.584 0.019 0.000 0.967 94 A CA 0.110 52.138 52.037 -0.016 0.000 1.004 94 A CB -0.342 18.644 19.000 -0.024 0.000 1.233 94 A HN 1.015 nan 8.150 nan 0.000 0.513 95 G N 0.527 109.306 108.800 -0.035 0.000 2.746 95 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.685 95 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.685 95 G C -1.377 173.517 174.900 -0.010 0.000 1.350 95 G CA -0.204 44.896 45.100 -0.000 0.000 0.837 95 G HN 0.185 nan 8.290 nan 0.000 0.564 96 P HA -0.074 nan 4.420 nan 0.000 0.220 96 P C 1.641 178.921 177.300 -0.034 0.000 1.148 96 P CA 2.201 65.282 63.100 -0.033 0.000 0.803 96 P CB -0.082 31.598 31.700 -0.034 0.000 0.782 97 T N -1.887 112.664 114.554 -0.005 0.000 2.857 97 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 97 T C 1.181 175.694 174.700 -0.311 0.000 1.048 97 T CA 1.333 63.349 62.100 -0.141 0.000 1.139 97 T CB -0.552 68.262 68.868 -0.090 0.000 0.874 97 T HN 0.240 nan 8.240 nan 0.000 0.455 98 W N 0.767 122.009 121.300 -0.096 0.000 2.915 98 W HA 0.357 5.017 4.660 0.000 0.000 0.276 98 W C 1.928 178.391 176.519 -0.094 0.000 1.215 98 W CA -0.724 56.561 57.345 -0.099 0.000 1.514 98 W CB -0.330 29.072 29.460 -0.096 0.000 1.017 98 W HN 0.048 nan 8.180 nan 0.000 0.598 99 N N 1.207 119.922 118.700 0.025 0.000 2.104 99 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 99 N C -0.879 174.672 175.510 0.068 0.000 1.024 99 N CA 1.592 54.604 53.050 -0.063 0.000 0.853 99 N CB -1.699 36.705 38.487 -0.139 0.000 1.008 99 N HN 0.123 nan 8.380 nan 0.000 0.424 100 P HA 0.084 nan 4.420 nan 0.000 0.249 100 P C 1.032 178.393 177.300 0.102 0.000 1.229 100 P CA 0.689 63.825 63.100 0.060 0.000 0.788 100 P CB 0.020 31.728 31.700 0.014 0.000 1.072 101 I N -3.874 116.777 120.570 0.135 0.000 4.323 101 I HA 0.259 4.429 4.170 -0.000 0.000 0.328 101 I C 0.348 176.677 176.117 0.353 0.000 1.310 101 I CA -0.242 61.175 61.300 0.195 0.000 1.186 101 I CB 0.237 38.302 38.000 0.108 0.000 1.130 101 I HN -0.183 nan 8.210 nan 0.000 0.411 102 S N 0.618 116.563 115.700 0.408 0.000 2.599 102 S HA 0.692 5.161 4.470 -0.000 0.000 0.294 102 S C -0.833 174.037 174.600 0.449 0.000 1.094 102 S CA -0.682 57.823 58.200 0.508 0.000 0.931 102 S CB 2.530 66.119 63.200 0.649 0.000 1.093 102 S HN 0.130 nan 8.310 nan 0.000 0.488 103 I N 1.277 122.059 120.570 0.353 0.000 2.440 103 I HA 0.626 4.795 4.170 -0.000 0.000 0.294 103 I C 0.510 176.619 176.117 -0.013 0.000 0.995 103 I CA -0.013 61.414 61.300 0.212 0.000 1.306 103 I CB 1.281 39.451 38.000 0.284 0.000 1.407 103 I HN 0.961 nan 8.210 nan 0.000 0.501 104 G N 7.996 116.585 108.800 -0.351 0.000 2.533 104 G HA2 0.596 4.556 3.960 -0.000 0.000 0.310 104 G HA3 0.596 4.556 3.960 -0.000 0.000 0.310 104 G C -0.829 173.973 174.900 -0.164 0.000 1.266 104 G CA -0.452 44.269 45.100 -0.632 0.000 0.967 104 G HN 0.682 nan 8.290 nan 0.000 0.493 105 I N 0.202 120.750 120.570 -0.037 0.000 2.404 105 I HA 0.793 4.963 4.170 -0.000 0.000 0.293 105 I C -0.287 175.813 176.117 -0.028 0.000 0.992 105 I CA -0.797 60.516 61.300 0.021 0.000 1.149 105 I CB 2.347 40.406 38.000 0.099 0.000 1.315 105 I HN 0.289 nan 8.210 nan 0.000 0.446 106 S N 5.129 120.707 115.700 -0.203 0.000 2.513 106 S HA 0.690 5.160 4.470 -0.000 0.000 0.299 106 S C -1.000 173.555 174.600 -0.076 0.000 1.087 106 S CA -0.452 57.585 58.200 -0.273 0.000 1.012 106 S CB 0.952 63.460 63.200 -1.153 0.000 1.044 106 S HN 0.443 nan 8.310 nan 0.000 0.485 107 F N 3.192 123.083 119.950 -0.099 0.000 2.410 107 F HA 0.455 4.982 4.527 0.000 0.000 0.349 107 F C 0.667 176.560 175.800 0.155 0.000 1.117 107 F CA -0.687 57.325 58.000 0.021 0.000 1.104 107 F CB 1.061 40.022 39.000 -0.065 0.000 1.122 107 F HN 0.457 nan 8.300 nan 0.000 0.483 108 M N 3.768 123.479 119.600 0.184 0.000 2.618 108 M HA 0.428 4.908 4.480 -0.000 0.000 0.322 108 M C 0.428 176.846 176.300 0.197 0.000 1.471 108 M CA 0.446 55.812 55.300 0.111 0.000 1.450 108 M CB -0.506 32.062 32.600 -0.054 0.000 1.444 108 M HN 0.789 nan 8.290 nan 0.000 0.471 109 G N 1.706 110.564 108.800 0.097 0.000 2.341 109 G HA2 0.060 4.020 3.960 -0.000 0.000 0.293 109 G HA3 0.060 4.020 3.960 -0.000 0.000 0.293 109 G C -2.125 172.510 174.900 -0.441 0.000 1.298 109 G CA -0.955 44.001 45.100 -0.239 0.000 0.868 109 G HN 0.464 nan 8.290 nan 0.000 0.540 110 N N -0.428 117.935 118.700 -0.563 0.000 2.518 110 N HA 0.475 5.215 4.740 -0.000 0.000 0.254 110 N C -1.023 174.306 175.510 -0.302 0.000 0.979 110 N CA -0.736 52.161 53.050 -0.255 0.000 0.930 110 N CB 0.790 39.187 38.487 -0.151 0.000 1.152 110 N HN 0.453 nan 8.380 nan 0.000 0.505 111 Y N 3.337 123.827 120.300 0.317 0.000 2.867 111 Y HA 0.248 4.797 4.550 -0.001 0.000 0.351 111 Y C 1.640 177.527 175.900 -0.022 0.000 1.046 111 Y CA -0.435 57.701 58.100 0.059 0.000 1.520 111 Y CB 0.223 38.669 38.460 -0.024 0.000 1.337 111 Y HN 0.418 nan 8.280 nan 0.000 0.525 112 M N 0.153 119.809 119.600 0.093 0.000 2.115 112 M HA -0.069 4.411 4.480 -0.000 0.000 0.261 112 M C 0.878 177.195 176.300 0.028 0.000 1.079 112 M CA 1.511 56.836 55.300 0.042 0.000 1.143 112 M CB -0.323 32.303 32.600 0.044 0.000 1.332 112 M HN 0.389 nan 8.290 nan 0.000 0.421 113 N N 0.119 118.831 118.700 0.021 0.000 2.275 113 N HA 0.166 4.906 4.740 -0.000 0.000 0.236 113 N C -0.329 175.188 175.510 0.010 0.000 1.154 113 N CA 0.067 53.123 53.050 0.011 0.000 0.866 113 N CB 1.388 39.877 38.487 0.003 0.000 1.093 113 N HN 0.232 nan 8.380 nan 0.000 0.515 114 R N 0.773 121.290 120.500 0.029 0.000 2.564 114 R HA 0.400 4.740 4.340 -0.000 0.000 0.284 114 R C -0.981 175.414 176.300 0.158 0.000 1.031 114 R CA -0.500 55.621 56.100 0.035 0.000 0.904 114 R CB 2.306 32.566 30.300 -0.066 0.000 1.199 114 R HN -0.184 nan 8.270 nan 0.000 0.443 115 V N 3.053 123.033 119.914 0.110 0.000 2.617 115 V HA 0.490 4.609 4.120 -0.000 0.000 0.298 115 V C -2.161 174.011 176.094 0.131 0.000 1.048 115 V CA -1.999 60.358 62.300 0.096 0.000 0.964 115 V CB 1.265 33.101 31.823 0.021 0.000 1.004 115 V HN 0.680 nan 8.190 nan 0.000 0.466 116 P HA 0.460 nan 4.420 nan 0.000 0.282 116 P C -2.712 174.623 177.300 0.058 0.000 1.249 116 P CA -1.731 61.391 63.100 0.037 0.000 0.806 116 P CB 0.133 31.734 31.700 -0.164 0.000 0.984 117 P HA 0.133 nan 4.420 nan 0.000 0.272 117 P C -1.913 175.432 177.300 0.075 0.000 1.240 117 P CA -1.145 61.996 63.100 0.069 0.000 0.791 117 P CB -0.549 31.193 31.700 0.070 0.000 0.978 118 P HA -0.156 nan 4.420 nan 0.000 0.217 118 P C 1.337 178.677 177.300 0.065 0.000 1.150 118 P CA 1.477 64.616 63.100 0.065 0.000 0.832 118 P CB -0.141 31.585 31.700 0.045 0.000 0.787 119 R N -0.148 120.383 120.500 0.052 0.000 2.127 119 R HA -0.049 4.291 4.340 -0.000 0.000 0.238 119 R C 2.056 178.381 176.300 0.041 0.000 1.134 119 R CA 1.711 57.834 56.100 0.038 0.000 0.975 119 R CB -1.508 28.812 30.300 0.032 0.000 0.865 119 R HN 0.065 nan 8.270 nan 0.000 0.447 120 A N 1.728 124.588 122.820 0.066 0.000 1.898 120 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 120 A C 2.269 179.928 177.584 0.125 0.000 1.183 120 A CA 0.734 52.802 52.037 0.051 0.000 0.622 120 A CB -0.336 18.712 19.000 0.080 0.000 0.824 120 A HN 0.259 nan 8.150 nan 0.000 0.444 121 L N -1.196 120.164 121.223 0.229 0.000 2.141 121 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 121 L C 2.753 179.732 176.870 0.183 0.000 1.094 121 L CA 1.406 56.459 54.840 0.354 0.000 0.763 121 L CB -0.337 41.911 42.059 0.315 0.000 0.908 121 L HN 0.383 nan 8.230 nan 0.000 0.437 122 R N -0.040 120.507 120.500 0.078 0.000 2.066 122 R HA -0.133 4.206 4.340 -0.000 0.000 0.232 122 R C 2.398 178.676 176.300 -0.036 0.000 1.131 122 R CA 1.397 57.496 56.100 -0.002 0.000 0.955 122 R CB -0.296 30.004 30.300 -0.000 0.000 0.851 122 R HN 0.330 nan 8.270 nan 0.000 0.432 123 A N 0.452 123.256 122.820 -0.026 0.000 1.940 123 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 123 A C 2.280 179.810 177.584 -0.090 0.000 1.176 123 A CA 1.774 53.773 52.037 -0.064 0.000 0.631 123 A CB -0.765 18.193 19.000 -0.070 0.000 0.814 123 A HN 0.516 nan 8.150 nan 0.000 0.446 124 A N -0.729 122.061 122.820 -0.049 0.000 1.873 124 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 124 A C 2.126 179.652 177.584 -0.097 0.000 1.186 124 A CA 1.634 53.666 52.037 -0.008 0.000 0.616 124 A CB -0.591 18.599 19.000 0.317 0.000 0.823 124 A HN 0.630 nan 8.150 nan 0.000 0.442 125 Q N -0.735 118.929 119.800 -0.227 0.000 2.124 125 Q HA -0.214 4.125 4.340 -0.000 0.000 0.202 125 Q C 2.031 177.905 176.000 -0.209 0.000 0.977 125 Q CA 1.597 57.175 55.803 -0.375 0.000 0.850 125 Q CB -0.288 28.155 28.738 -0.491 0.000 0.901 125 Q HN 0.817 nan 8.270 nan 0.000 0.429 126 N N 0.594 119.203 118.700 -0.151 0.000 2.244 126 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 126 N C 1.578 177.023 175.510 -0.107 0.000 1.016 126 N CA 0.582 53.564 53.050 -0.112 0.000 0.866 126 N CB -0.073 38.361 38.487 -0.089 0.000 0.980 126 N HN 0.187 nan 8.380 nan 0.000 0.430 127 L N 0.195 121.343 121.223 -0.125 0.000 2.093 127 L HA 0.099 4.438 4.340 -0.000 0.000 0.208 127 L C 1.758 178.601 176.870 -0.045 0.000 1.085 127 L CA 1.392 56.155 54.840 -0.128 0.000 0.755 127 L CB -0.379 41.524 42.059 -0.261 0.000 0.904 127 L HN 0.264 nan 8.230 nan 0.000 0.435 128 L N -0.579 120.579 121.223 -0.108 0.000 2.291 128 L HA -0.050 4.289 4.340 -0.000 0.000 0.214 128 L C 2.580 179.310 176.870 -0.235 0.000 1.120 128 L CA 0.711 55.424 54.840 -0.213 0.000 0.799 128 L CB -0.945 40.911 42.059 -0.337 0.000 0.925 128 L HN 0.357 nan 8.230 nan 0.000 0.446 129 A N -0.299 122.437 122.820 -0.140 0.000 1.897 129 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 129 A C 2.486 179.990 177.584 -0.133 0.000 1.181 129 A CA 1.410 53.385 52.037 -0.103 0.000 0.620 129 A CB -1.061 17.892 19.000 -0.080 0.000 0.821 129 A HN 0.594 nan 8.150 nan 0.000 0.443 130 c N -0.156 118.365 118.600 -0.131 0.000 2.432 130 c HA 0.132 4.702 4.570 -0.000 0.000 0.280 130 c C 2.755 176.632 174.090 -0.355 0.000 1.353 130 c CA 0.870 57.107 56.329 -0.154 0.000 1.766 130 c CB -1.619 40.859 42.510 -0.054 0.000 1.924 130 c HN 0.545 nan 8.230 nan 0.000 0.509 131 G N 1.021 109.525 108.800 -0.493 0.000 2.459 131 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 131 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 131 G C 1.727 176.260 174.900 -0.613 0.000 1.183 131 G CA 1.596 46.079 45.100 -1.028 0.000 0.776 131 G HN 0.477 nan 8.290 nan 0.000 0.552 132 V N 1.782 121.491 119.914 -0.342 0.000 2.287 132 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 132 V C 3.361 179.350 176.094 -0.174 0.000 1.053 132 V CA 2.079 64.273 62.300 -0.177 0.000 1.027 132 V CB -1.111 30.687 31.823 -0.043 0.000 0.646 132 V HN 0.508 nan 8.190 nan 0.000 0.447 133 A N -0.077 122.636 122.820 -0.180 0.000 1.873 133 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 133 A C 2.237 179.721 177.584 -0.166 0.000 1.193 133 A CA 2.147 54.098 52.037 -0.143 0.000 0.629 133 A CB -0.647 18.278 19.000 -0.125 0.000 0.826 133 A HN 0.500 nan 8.150 nan 0.000 0.447 134 L N -1.959 119.108 121.223 -0.259 0.000 2.141 134 L HA 0.015 4.354 4.340 -0.000 0.000 0.209 134 L C 1.856 178.605 176.870 -0.203 0.000 1.094 134 L CA 1.020 55.710 54.840 -0.250 0.000 0.763 134 L CB -0.532 41.286 42.059 -0.401 0.000 0.908 134 L HN 0.716 nan 8.230 nan 0.000 0.437 135 G N -1.650 107.016 108.800 -0.224 0.000 2.138 135 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.193 135 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.193 135 G C 0.783 175.598 174.900 -0.142 0.000 0.998 135 G CA 0.353 45.368 45.100 -0.141 0.000 0.668 135 G HN 0.408 nan 8.290 nan 0.000 0.516 136 A N -0.773 121.890 122.820 -0.261 0.000 1.887 136 A HA 0.703 5.023 4.320 -0.000 0.000 0.212 136 A C 1.176 178.706 177.584 -0.090 0.000 1.198 136 A CA 1.006 52.937 52.037 -0.176 0.000 0.628 136 A CB 0.127 18.914 19.000 -0.355 0.000 0.847 136 A HN 0.683 nan 8.150 nan 0.000 0.449 137 L N 0.531 121.635 121.223 -0.197 0.000 2.334 137 L HA 0.369 4.708 4.340 -0.000 0.000 0.275 137 L C 0.072 176.935 176.870 -0.012 0.000 1.036 137 L CA -0.780 54.013 54.840 -0.079 0.000 0.807 137 L CB 1.469 43.398 42.059 -0.217 0.000 1.231 137 L HN 0.264 nan 8.230 nan 0.000 0.438 138 R N 0.715 121.267 120.500 0.086 0.000 2.438 138 R HA 0.068 4.408 4.340 -0.000 0.000 0.287 138 R C 1.355 177.775 176.300 0.199 0.000 1.077 138 R CA 0.173 56.335 56.100 0.103 0.000 1.034 138 R CB 1.065 31.415 30.300 0.084 0.000 0.993 138 R HN 0.846 nan 8.270 nan 0.000 0.459 139 S N 2.258 118.038 115.700 0.133 0.000 2.407 139 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 139 S C 0.816 175.525 174.600 0.182 0.000 1.036 139 S CA 1.318 59.611 58.200 0.156 0.000 1.013 139 S CB -0.356 62.887 63.200 0.071 0.000 0.820 139 S HN 0.759 nan 8.310 nan 0.000 0.476 140 N N 1.581 120.348 118.700 0.112 0.000 2.949 140 N HA 0.223 4.962 4.740 -0.000 0.000 0.243 140 N C -0.827 174.744 175.510 0.102 0.000 1.113 140 N CA -0.710 52.360 53.050 0.033 0.000 0.980 140 N CB -0.123 38.350 38.487 -0.023 0.000 1.256 140 N HN 0.663 nan 8.380 nan 0.000 0.508 141 Y N -1.083 119.334 120.300 0.196 0.000 2.361 141 Y HA 0.581 5.131 4.550 -0.000 0.000 0.332 141 Y C -0.374 175.667 175.900 0.236 0.000 1.101 141 Y CA -1.292 56.899 58.100 0.153 0.000 1.137 141 Y CB 1.135 39.669 38.460 0.124 0.000 1.207 141 Y HN 0.107 nan 8.280 nan 0.000 0.463 142 E N 3.185 123.532 120.200 0.245 0.000 2.133 142 E HA 0.438 4.788 4.350 -0.000 0.000 0.274 142 E C -1.263 175.577 176.600 0.399 0.000 0.930 142 E CA -1.004 55.527 56.400 0.217 0.000 0.770 142 E CB 2.336 32.070 29.700 0.056 0.000 1.104 142 E HN 0.540 nan 8.360 nan 0.000 0.403 143 V N 4.742 124.906 119.914 0.418 0.000 2.406 143 V HA 0.184 4.304 4.120 -0.000 0.000 0.272 143 V C 0.153 176.456 176.094 0.349 0.000 1.043 143 V CA -0.368 62.210 62.300 0.464 0.000 0.915 143 V CB 0.806 32.989 31.823 0.599 0.000 0.988 143 V HN 0.501 nan 8.190 nan 0.000 0.466 144 K N 3.139 123.721 120.400 0.302 0.000 2.259 144 K HA 0.556 4.876 4.320 -0.000 0.000 0.252 144 K C 0.320 177.054 176.600 0.224 0.000 0.936 144 K CA -0.387 56.010 56.287 0.182 0.000 0.810 144 K CB 2.387 34.892 32.500 0.009 0.000 1.143 144 K HN 0.790 nan 8.250 nan 0.000 0.427 145 G N 0.090 109.091 108.800 0.335 0.000 2.606 145 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.252 145 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.252 145 G C 0.725 175.716 174.900 0.150 0.000 1.206 145 G CA -0.095 45.187 45.100 0.304 0.000 0.861 145 G HN 0.832 nan 8.290 nan 0.000 0.561 146 H N 0.239 119.302 119.070 -0.011 0.000 2.423 146 H HA -0.025 4.530 4.556 -0.001 0.000 0.297 146 H C 2.615 177.868 175.328 -0.126 0.000 1.075 146 H CA 0.760 56.774 56.048 -0.057 0.000 1.342 146 H CB 0.349 30.115 29.762 0.007 0.000 1.395 146 H HN 0.526 nan 8.280 nan 0.000 0.530 147 R N 0.317 120.711 120.500 -0.177 0.000 2.081 147 R HA -0.111 4.228 4.340 -0.000 0.000 0.235 147 R C 1.697 177.880 176.300 -0.195 0.000 1.131 147 R CA 1.557 57.482 56.100 -0.292 0.000 0.960 147 R CB -0.035 29.968 30.300 -0.495 0.000 0.856 147 R HN 0.388 nan 8.270 nan 0.000 0.436 148 D N -0.139 120.201 120.400 -0.100 0.000 2.221 148 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 148 D C 1.774 177.950 176.300 -0.207 0.000 0.982 148 D CA 1.380 55.337 54.000 -0.073 0.000 0.857 148 D CB 0.036 40.844 40.800 0.013 0.000 0.934 148 D HN 0.301 nan 8.370 nan 0.000 0.475 149 V N -3.666 116.044 119.914 -0.339 0.000 3.523 149 V HA 0.239 4.359 4.120 -0.000 0.000 0.255 149 V C 0.506 176.440 176.094 -0.266 0.000 1.226 149 V CA 0.072 62.046 62.300 -0.543 0.000 1.092 149 V CB 0.171 31.280 31.823 -1.189 0.000 0.817 149 V HN -0.085 nan 8.190 nan 0.000 0.458 150 Q N 0.946 120.599 119.800 -0.245 0.000 2.416 150 Q HA 0.453 4.793 4.340 -0.000 0.000 0.281 150 Q C -2.916 172.954 176.000 -0.216 0.000 1.067 150 Q CA -2.130 53.554 55.803 -0.199 0.000 0.809 150 Q CB 3.131 31.734 28.738 -0.225 0.000 1.418 150 Q HN 0.132 nan 8.270 nan 0.000 0.411 151 P HA -0.007 nan 4.420 nan 0.000 0.249 151 P C -0.782 176.434 177.300 -0.140 0.000 1.737 151 P CA 0.420 63.449 63.100 -0.118 0.000 1.128 151 P CB -0.018 31.643 31.700 -0.064 0.000 1.942 152 T N 1.458 115.886 114.554 -0.209 0.000 2.896 152 T HA 0.299 4.649 4.350 -0.000 0.000 0.297 152 T C 0.652 175.252 174.700 -0.166 0.000 1.108 152 T CA -0.589 61.396 62.100 -0.192 0.000 1.004 152 T CB 1.412 70.084 68.868 -0.327 0.000 1.159 152 T HN -0.064 nan 8.240 nan 0.000 0.499 153 L N 3.098 124.275 121.223 -0.077 0.000 2.240 153 L HA 0.303 4.642 4.340 -0.000 0.000 0.211 153 L C 1.571 178.381 176.870 -0.099 0.000 1.106 153 L CA 1.091 55.887 54.840 -0.074 0.000 0.793 153 L CB -0.253 41.807 42.059 0.003 0.000 0.927 153 L HN 0.741 nan 8.230 nan 0.000 0.446 154 S N -0.060 115.651 115.700 0.019 0.000 2.563 154 S HA 0.034 4.504 4.470 -0.000 0.000 0.284 154 S C -1.603 172.930 174.600 -0.112 0.000 1.331 154 S CA -0.698 57.507 58.200 0.009 0.000 1.047 154 S CB 0.532 64.042 63.200 0.516 0.000 0.859 154 S HN 0.083 nan 8.310 nan 0.000 0.514 155 P HA 0.272 nan 4.420 nan 0.000 0.245 155 P C 0.365 177.147 177.300 -0.864 0.000 1.212 155 P CA 0.672 63.495 63.100 -0.461 0.000 0.774 155 P CB -0.405 31.149 31.700 -0.244 0.000 0.999 156 G N 0.282 108.759 108.800 -0.538 0.000 3.055 156 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.685 156 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.685 156 G C -0.114 174.714 174.900 -0.120 0.000 1.212 156 G CA -0.434 44.485 45.100 -0.301 0.000 0.822 156 G HN -0.131 nan 8.290 nan 0.000 0.610 157 D N 0.734 121.097 120.400 -0.061 0.000 2.230 157 D HA -0.194 4.446 4.640 -0.000 0.000 0.189 157 D C 2.424 178.718 176.300 -0.010 0.000 1.006 157 D CA 1.891 55.887 54.000 -0.008 0.000 0.853 157 D CB 0.007 40.803 40.800 -0.007 0.000 0.959 157 D HN 0.555 nan 8.370 nan 0.000 0.449 158 R N -0.566 119.921 120.500 -0.022 0.000 2.105 158 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 158 R C 2.069 178.294 176.300 -0.125 0.000 1.135 158 R CA 0.640 56.713 56.100 -0.046 0.000 0.967 158 R CB -0.408 29.892 30.300 0.001 0.000 0.861 158 R HN 0.169 nan 8.270 nan 0.000 0.442 159 L N -1.143 119.979 121.223 -0.168 0.000 2.249 159 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 159 L C 1.569 178.219 176.870 -0.367 0.000 1.090 159 L CA 1.427 56.050 54.840 -0.362 0.000 0.802 159 L CB -0.519 41.226 42.059 -0.523 0.000 0.947 159 L HN 0.186 nan 8.230 nan 0.000 0.453 160 Y N 0.288 120.371 120.300 -0.361 0.000 2.439 160 Y HA -0.124 4.426 4.550 -0.000 0.000 0.292 160 Y C 2.401 178.091 175.900 -0.350 0.000 1.130 160 Y CA 1.673 59.563 58.100 -0.350 0.000 1.254 160 Y CB 0.024 38.337 38.460 -0.246 0.000 1.000 160 Y HN 0.427 nan 8.280 nan 0.000 0.554 161 E N -0.054 119.970 120.200 -0.293 0.000 2.072 161 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 161 E C 1.911 178.287 176.600 -0.373 0.000 0.982 161 E CA 1.544 57.761 56.400 -0.304 0.000 0.803 161 E CB -0.162 29.441 29.700 -0.161 0.000 0.755 161 E HN 0.591 nan 8.360 nan 0.000 0.453 162 I N 0.802 121.142 120.570 -0.383 0.000 2.584 162 I HA -0.130 4.040 4.170 -0.000 0.000 0.255 162 I C 2.121 177.872 176.117 -0.610 0.000 1.145 162 I CA 0.231 61.306 61.300 -0.376 0.000 1.462 162 I CB -0.134 37.693 38.000 -0.289 0.000 1.102 162 I HN 0.207 nan 8.210 nan 0.000 0.433 163 I N -1.051 118.988 120.570 -0.886 0.000 3.001 163 I HA -0.133 4.037 4.170 -0.000 0.000 0.268 163 I C 2.118 177.699 176.117 -0.893 0.000 1.267 163 I CA 1.312 61.877 61.300 -1.225 0.000 1.472 163 I CB -0.859 36.479 38.000 -1.104 0.000 1.089 163 I HN 0.117 nan 8.210 nan 0.000 0.468 164 Q N 0.806 120.062 119.800 -0.907 0.000 2.311 164 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 164 Q C 1.973 177.773 176.000 -0.332 0.000 0.954 164 Q CA 1.693 56.943 55.803 -0.922 0.000 0.885 164 Q CB -0.043 28.215 28.738 -0.800 0.000 0.963 164 Q HN 0.640 nan 8.270 nan 0.000 0.471 165 T N -0.435 113.990 114.554 -0.215 0.000 2.821 165 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 165 T C -0.206 174.617 174.700 0.204 0.000 1.046 165 T CA 0.301 62.405 62.100 0.007 0.000 1.139 165 T CB -0.152 68.745 68.868 0.049 0.000 0.871 165 T HN 0.255 nan 8.240 nan 0.000 0.454 166 W N 3.446 124.718 121.300 -0.047 0.000 2.385 166 W HA 0.146 4.805 4.660 -0.002 0.000 0.336 166 W C 1.869 178.451 176.519 0.105 0.000 1.351 166 W CA -0.835 56.537 57.345 0.045 0.000 1.295 166 W CB -0.428 29.077 29.460 0.075 0.000 1.239 166 W HN 0.284 nan 8.180 nan 0.000 0.565 167 S N 1.586 117.456 115.700 0.283 0.000 2.370 167 S HA -0.268 4.202 4.470 -0.000 0.000 0.226 167 S C 1.387 176.087 174.600 0.166 0.000 1.033 167 S CA 1.645 59.955 58.200 0.183 0.000 1.011 167 S CB -0.652 62.622 63.200 0.123 0.000 0.852 167 S HN 0.667 nan 8.310 nan 0.000 0.457 168 H N -0.765 118.350 119.070 0.076 0.000 2.556 168 H HA 0.119 4.675 4.556 -0.001 0.000 0.268 168 H C -0.085 175.329 175.328 0.144 0.000 0.996 168 H CA 0.237 56.285 56.048 -0.000 0.000 1.157 168 H CB -0.127 29.498 29.762 -0.228 0.000 1.355 168 H HN 0.539 nan 8.280 nan 0.000 0.597 169 Y N 2.912 123.345 120.300 0.222 0.000 2.650 169 Y HA 0.012 4.563 4.550 0.001 0.000 0.331 169 Y C 0.085 176.046 175.900 0.102 0.000 1.165 169 Y CA -0.322 57.876 58.100 0.163 0.000 1.473 169 Y CB 0.093 38.611 38.460 0.097 0.000 1.224 169 Y HN -0.080 nan 8.280 nan 0.000 0.533 170 R N 4.610 124.856 120.500 -0.423 0.000 2.532 170 R HA 0.668 5.007 4.340 -0.000 0.000 0.295 170 R C -0.310 175.665 176.300 -0.541 0.000 0.968 170 R CA -0.445 55.456 56.100 -0.331 0.000 0.916 170 R CB 1.527 31.783 30.300 -0.074 0.000 1.124 170 R HN 0.829 nan 8.270 nan 0.000 0.463 171 A N 0.000 122.665 122.820 -0.259 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 51.950 52.037 -0.145 0.000 0.836 171 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486