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 1xen_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.034 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.212 63.200 0.019 0.000 0.593 2 V N 3.411 123.344 119.914 0.031 0.000 2.488 2 V HA 0.360 4.475 4.120 -0.008 0.000 0.277 2 V C 0.011 176.113 176.094 0.013 0.000 1.046 2 V CA -0.215 62.103 62.300 0.031 0.000 0.986 2 V CB 0.381 32.225 31.823 0.034 0.000 0.989 2 V HN 0.659 nan 8.190 nan 0.000 0.475 3 L N 3.948 125.173 121.223 0.003 0.000 2.387 3 L HA 0.510 4.845 4.340 -0.008 0.000 0.266 3 L C 0.309 177.169 176.870 -0.016 0.000 1.059 3 L CA -0.536 54.297 54.840 -0.011 0.000 0.801 3 L CB 0.900 42.944 42.059 -0.024 0.000 1.223 3 L HN 0.573 nan 8.230 nan 0.000 0.456 4 Q N 0.873 120.658 119.800 -0.026 0.000 2.304 4 Q HA 0.301 4.636 4.340 -0.008 0.000 0.260 4 Q C -1.226 174.749 176.000 -0.042 0.000 0.965 4 Q CA -0.473 55.307 55.803 -0.038 0.000 0.898 4 Q CB 1.396 30.105 28.738 -0.049 0.000 1.196 4 Q HN 0.421 nan 8.270 nan 0.000 0.402 5 V N 6.122 126.017 119.914 -0.033 0.000 2.432 5 V HA 0.215 4.330 4.120 -0.008 0.000 0.275 5 V C 0.266 176.348 176.094 -0.019 0.000 1.043 5 V CA -0.517 61.782 62.300 -0.002 0.000 0.925 5 V CB 1.002 32.866 31.823 0.069 0.000 0.985 5 V HN 0.761 nan 8.190 nan 0.000 0.466 6 L N 5.422 126.649 121.223 0.006 0.000 2.461 6 L HA 0.342 4.677 4.340 -0.008 0.000 0.272 6 L C -0.118 176.871 176.870 0.199 0.000 1.197 6 L CA -0.072 54.780 54.840 0.020 0.000 0.836 6 L CB 0.081 42.161 42.059 0.034 0.000 1.105 6 L HN 0.616 nan 8.230 nan 0.000 0.477 7 H N 1.691 120.770 119.070 0.015 0.000 2.569 7 H HA 0.452 5.003 4.556 -0.009 0.000 0.357 7 H C -0.162 175.175 175.328 0.015 0.000 1.153 7 H CA -1.138 54.923 56.048 0.022 0.000 1.193 7 H CB 1.570 31.344 29.762 0.020 0.000 1.602 7 H HN 0.472 nan 8.280 nan 0.000 0.523 8 I N 0.972 121.621 120.570 0.132 0.000 2.836 8 I HA 0.315 4.480 4.170 -0.008 0.000 0.285 8 I C -2.200 173.955 176.117 0.064 0.000 1.174 8 I CA -1.711 59.626 61.300 0.061 0.000 1.405 8 I CB 0.528 38.531 38.000 0.006 0.000 1.385 8 I HN 0.270 nan 8.210 nan 0.000 0.594 9 P HA 0.311 nan 4.420 nan 0.000 0.286 9 P C -1.343 175.973 177.300 0.027 0.000 1.261 9 P CA -0.051 63.060 63.100 0.019 0.000 0.821 9 P CB 1.523 33.226 31.700 0.004 0.000 1.013 10 D N 1.413 121.826 120.400 0.022 0.000 2.484 10 D HA 0.020 4.655 4.640 -0.008 0.000 0.206 10 D C 0.467 176.776 176.300 0.014 0.000 1.322 10 D CA -0.188 53.825 54.000 0.021 0.000 0.913 10 D CB 1.396 42.218 40.800 0.036 0.000 1.559 10 D HN 0.138 nan 8.370 nan 0.000 0.565 11 E N 2.195 122.395 120.200 0.000 0.000 2.265 11 E HA -0.070 4.275 4.350 -0.008 0.000 0.196 11 E C 1.590 178.179 176.600 -0.018 0.000 0.996 11 E CA 1.199 57.592 56.400 -0.013 0.000 0.832 11 E CB 0.195 29.882 29.700 -0.023 0.000 0.756 11 E HN 0.417 nan 8.360 nan 0.000 0.491 12 R N -0.548 119.950 120.500 -0.002 0.000 2.189 12 R HA -0.021 4.314 4.340 -0.008 0.000 0.223 12 R C 2.006 178.346 176.300 0.067 0.000 1.092 12 R CA 0.765 56.866 56.100 0.001 0.000 0.989 12 R CB -0.197 30.146 30.300 0.072 0.000 0.876 12 R HN 0.238 nan 8.270 nan 0.000 0.457 13 L N 0.327 121.590 121.223 0.067 0.000 2.465 13 L HA -0.062 4.273 4.340 -0.008 0.000 0.224 13 L C 1.602 178.514 176.870 0.071 0.000 1.145 13 L CA 0.686 55.581 54.840 0.092 0.000 0.834 13 L CB -0.024 42.086 42.059 0.085 0.000 0.944 13 L HN 0.036 nan 8.230 nan 0.000 0.451 14 R N 0.047 120.558 120.500 0.019 0.000 2.359 14 R HA 0.176 4.511 4.340 -0.008 0.000 0.231 14 R C 0.135 176.420 176.300 -0.025 0.000 0.913 14 R CA 0.056 56.153 56.100 -0.006 0.000 1.075 14 R CB -0.199 30.086 30.300 -0.026 0.000 1.087 14 R HN 0.267 nan 8.270 nan 0.000 0.515 15 K N 0.853 121.226 120.400 -0.046 0.000 2.185 15 K HA 0.243 4.558 4.320 -0.008 0.000 0.271 15 K C -0.243 176.350 176.600 -0.011 0.000 1.013 15 K CA -0.319 55.904 56.287 -0.106 0.000 0.943 15 K CB 1.749 34.024 32.500 -0.374 0.000 0.998 15 K HN -0.246 nan 8.250 nan 0.000 0.468 16 V N 2.903 122.807 119.914 -0.016 0.000 2.385 16 V HA 0.180 4.295 4.120 -0.008 0.000 0.269 16 V C 0.306 176.429 176.094 0.049 0.000 1.043 16 V CA -0.725 61.588 62.300 0.021 0.000 0.906 16 V CB 0.887 32.712 31.823 0.003 0.000 0.995 16 V HN 0.875 nan 8.190 nan 0.000 0.467 17 A N 5.841 128.712 122.820 0.084 0.000 2.407 17 A HA 0.458 4.773 4.320 -0.008 0.000 0.248 17 A C 0.393 178.012 177.584 0.058 0.000 1.082 17 A CA -0.379 51.717 52.037 0.099 0.000 0.785 17 A CB 0.188 19.238 19.000 0.084 0.000 1.020 17 A HN 0.951 nan 8.150 nan 0.000 0.489 18 K N 1.852 122.286 120.400 0.057 0.000 2.087 18 K HA 0.610 4.925 4.320 -0.008 0.000 0.255 18 K C -2.982 173.634 176.600 0.027 0.000 0.988 18 K CA -1.780 54.528 56.287 0.035 0.000 0.915 18 K CB 0.491 33.010 32.500 0.032 0.000 1.043 18 K HN 0.297 nan 8.250 nan 0.000 0.457 19 P HA -0.029 nan 4.420 nan 0.000 0.272 19 P C -0.691 176.617 177.300 0.014 0.000 1.223 19 P CA -0.545 62.564 63.100 0.014 0.000 0.784 19 P CB 0.578 32.283 31.700 0.009 0.000 0.923 20 V N 3.669 123.591 119.914 0.014 0.000 2.555 20 V HA -0.020 4.095 4.120 -0.008 0.000 0.286 20 V C 1.640 177.743 176.094 0.014 0.000 1.044 20 V CA 0.495 62.803 62.300 0.015 0.000 1.026 20 V CB 0.437 32.270 31.823 0.017 0.000 0.981 20 V HN 0.592 nan 8.190 nan 0.000 0.480 21 E N 3.069 123.277 120.200 0.014 0.000 2.076 21 E HA 0.000 4.345 4.350 -0.008 0.000 0.190 21 E C 0.697 177.306 176.600 0.014 0.000 0.979 21 E CA 0.671 57.078 56.400 0.013 0.000 0.807 21 E CB 0.481 30.188 29.700 0.012 0.000 0.761 21 E HN 0.820 nan 8.360 nan 0.000 0.454 22 E N -0.198 120.012 120.200 0.016 0.000 2.321 22 E HA 0.218 4.563 4.350 -0.008 0.000 0.281 22 E C -1.435 175.178 176.600 0.022 0.000 0.910 22 E CA -0.305 56.107 56.400 0.019 0.000 0.770 22 E CB 2.056 31.765 29.700 0.016 0.000 1.225 22 E HN -0.257 nan 8.360 nan 0.000 0.417 23 V N 5.403 125.333 119.914 0.027 0.000 2.352 23 V HA 0.158 4.273 4.120 -0.008 0.000 0.253 23 V C 0.029 176.140 176.094 0.029 0.000 1.083 23 V CA -0.221 62.099 62.300 0.033 0.000 0.993 23 V CB -0.789 31.060 31.823 0.044 0.000 1.111 23 V HN 0.585 nan 8.190 nan 0.000 0.490 24 N N 4.394 123.109 118.700 0.025 0.000 2.906 24 N HA 0.613 5.348 4.740 -0.008 0.000 0.327 24 N C 1.102 176.626 175.510 0.023 0.000 1.344 24 N CA -0.266 52.798 53.050 0.022 0.000 0.823 24 N CB 0.887 39.384 38.487 0.018 0.000 1.351 24 N HN 0.237 nan 8.380 nan 0.000 0.604 25 A N -0.578 122.254 122.820 0.020 0.000 1.940 25 A HA -0.227 4.088 4.320 -0.008 0.000 0.219 25 A C 1.956 179.552 177.584 0.021 0.000 1.176 25 A CA 2.233 54.282 52.037 0.020 0.000 0.631 25 A CB -1.154 17.856 19.000 0.016 0.000 0.814 25 A HN 0.853 nan 8.150 nan 0.000 0.446 26 E N 0.099 120.309 120.200 0.018 0.000 2.077 26 E HA -0.154 4.191 4.350 -0.008 0.000 0.193 26 E C 1.720 178.330 176.600 0.017 0.000 0.989 26 E CA 1.371 57.780 56.400 0.015 0.000 0.800 26 E CB -0.244 29.463 29.700 0.012 0.000 0.746 26 E HN 0.472 nan 8.360 nan 0.000 0.452 27 I N 0.963 121.544 120.570 0.019 0.000 2.252 27 I HA -0.230 3.935 4.170 -0.008 0.000 0.245 27 I C 2.306 178.443 176.117 0.032 0.000 1.102 27 I CA 1.415 62.728 61.300 0.022 0.000 1.385 27 I CB -1.281 36.734 38.000 0.025 0.000 1.064 27 I HN 0.330 nan 8.210 nan 0.000 0.414 28 Q N -0.030 119.792 119.800 0.038 0.000 2.124 28 Q HA -0.206 4.129 4.340 -0.008 0.000 0.202 28 Q C 2.370 178.402 176.000 0.053 0.000 0.977 28 Q CA 1.093 56.926 55.803 0.050 0.000 0.850 28 Q CB -0.264 28.500 28.738 0.044 0.000 0.901 28 Q HN 0.365 nan 8.270 nan 0.000 0.429 29 R N 1.396 121.919 120.500 0.039 0.000 2.096 29 R HA -0.124 4.211 4.340 -0.008 0.000 0.235 29 R C 1.885 178.207 176.300 0.037 0.000 1.127 29 R CA 1.216 57.339 56.100 0.037 0.000 0.968 29 R CB -0.387 29.928 30.300 0.025 0.000 0.861 29 R HN 0.318 nan 8.270 nan 0.000 0.440 30 I N 0.612 121.197 120.570 0.024 0.000 2.226 30 I HA -0.252 3.914 4.170 -0.008 0.000 0.245 30 I C 2.450 178.576 176.117 0.014 0.000 1.100 30 I CA 0.950 62.254 61.300 0.008 0.000 1.374 30 I CB -0.190 37.805 38.000 -0.009 0.000 1.057 30 I HN -0.062 nan 8.210 nan 0.000 0.413 31 V N 0.934 120.872 119.914 0.040 0.000 2.287 31 V HA -0.321 3.794 4.120 -0.008 0.000 0.248 31 V C 2.067 178.259 176.094 0.164 0.000 1.053 31 V CA 2.122 64.464 62.300 0.071 0.000 1.027 31 V CB -0.669 31.230 31.823 0.127 0.000 0.646 31 V HN 0.418 nan 8.190 nan 0.000 0.447 32 D N -0.146 120.350 120.400 0.161 0.000 2.117 32 D HA -0.148 4.487 4.640 -0.008 0.000 0.197 32 D C 1.922 178.319 176.300 0.161 0.000 0.987 32 D CA 1.360 55.475 54.000 0.192 0.000 0.829 32 D CB -0.409 40.461 40.800 0.116 0.000 0.961 32 D HN 0.410 nan 8.370 nan 0.000 0.460 33 D N -0.112 120.342 120.400 0.089 0.000 2.144 33 D HA -0.068 4.567 4.640 -0.008 0.000 0.200 33 D C 2.152 178.475 176.300 0.038 0.000 0.978 33 D CA 0.538 54.573 54.000 0.059 0.000 0.833 33 D CB -0.183 40.633 40.800 0.026 0.000 0.961 33 D HN 0.242 nan 8.370 nan 0.000 0.470 34 M N -0.764 118.833 119.600 -0.005 0.000 2.132 34 M HA -0.100 4.375 4.480 -0.008 0.000 0.263 34 M C 1.941 178.162 176.300 -0.132 0.000 1.065 34 M CA 1.121 56.359 55.300 -0.104 0.000 1.122 34 M CB -0.232 32.253 32.600 -0.193 0.000 1.365 34 M HN -0.045 nan 8.290 nan 0.000 0.411 35 F N 0.374 120.297 119.950 -0.045 0.000 2.146 35 F HA -0.212 4.310 4.527 -0.007 0.000 0.298 35 F C 2.536 178.336 175.800 0.000 0.000 1.096 35 F CA 1.519 59.462 58.000 -0.094 0.000 1.275 35 F CB -0.235 38.783 39.000 0.029 0.000 1.008 35 F HN 0.201 nan 8.300 nan 0.000 0.480 36 E N -0.277 120.090 120.200 0.278 0.000 2.085 36 E HA -0.206 4.140 4.350 -0.008 0.000 0.194 36 E C 2.007 178.701 176.600 0.158 0.000 0.994 36 E CA 1.847 58.389 56.400 0.237 0.000 0.801 36 E CB -0.048 29.742 29.700 0.150 0.000 0.743 36 E HN 0.294 nan 8.360 nan 0.000 0.453 37 T N 1.115 115.713 114.554 0.072 0.000 2.737 37 T HA -0.191 4.154 4.350 -0.008 0.000 0.265 37 T C 1.808 176.511 174.700 0.005 0.000 1.038 37 T CA 1.411 63.528 62.100 0.028 0.000 1.144 37 T CB -0.233 68.628 68.868 -0.012 0.000 0.866 37 T HN 0.247 nan 8.240 nan 0.000 0.434 38 M N -0.040 119.517 119.600 -0.073 0.000 2.080 38 M HA -0.170 4.305 4.480 -0.008 0.000 0.260 38 M C 1.977 178.230 176.300 -0.078 0.000 1.068 38 M CA 1.886 57.099 55.300 -0.146 0.000 1.109 38 M CB -0.332 32.073 32.600 -0.325 0.000 1.342 38 M HN 0.358 nan 8.290 nan 0.000 0.405 39 Y N -0.126 120.226 120.300 0.087 0.000 2.181 39 Y HA -0.174 4.371 4.550 -0.008 0.000 0.288 39 Y C 2.625 178.554 175.900 0.048 0.000 1.146 39 Y CA 1.047 59.192 58.100 0.075 0.000 1.164 39 Y CB -0.620 37.892 38.460 0.085 0.000 0.982 39 Y HN 0.420 nan 8.280 nan 0.000 0.515 40 A N 0.172 123.111 122.820 0.198 0.000 1.940 40 A HA -0.168 4.147 4.320 -0.008 0.000 0.219 40 A C 1.761 179.398 177.584 0.088 0.000 1.176 40 A CA 1.706 53.815 52.037 0.121 0.000 0.631 40 A CB -0.341 18.714 19.000 0.091 0.000 0.814 40 A HN 0.305 nan 8.150 nan 0.000 0.446 41 E N -0.297 119.947 120.200 0.073 0.000 2.476 41 E HA 0.086 4.431 4.350 -0.008 0.000 0.191 41 E C -0.339 176.293 176.600 0.054 0.000 1.064 41 E CA 0.322 56.756 56.400 0.057 0.000 0.866 41 E CB -0.320 29.408 29.700 0.047 0.000 0.952 41 E HN 0.720 nan 8.360 nan 0.000 0.492 42 E N -0.600 119.644 120.200 0.074 0.000 2.637 42 E HA -0.169 4.176 4.350 -0.008 0.000 0.265 42 E C 0.449 177.073 176.600 0.041 0.000 1.073 42 E CA 0.508 56.951 56.400 0.072 0.000 0.778 42 E CB -1.566 28.167 29.700 0.055 0.000 1.362 42 E HN 0.303 nan 8.360 nan 0.000 0.413 43 G N 0.280 109.088 108.800 0.012 0.000 2.521 43 G HA2 0.586 4.541 3.960 -0.008 0.000 0.323 43 G HA3 0.586 4.541 3.960 -0.008 0.000 0.323 43 G C 0.786 175.658 174.900 -0.045 0.000 1.211 43 G CA -0.317 44.767 45.100 -0.027 0.000 0.979 43 G HN 0.248 nan 8.290 nan 0.000 0.490 44 I N -2.513 118.020 120.570 -0.062 0.000 4.018 44 I HA 0.528 4.693 4.170 -0.008 0.000 0.337 44 I C 0.665 176.733 176.117 -0.081 0.000 1.327 44 I CA -0.259 61.009 61.300 -0.053 0.000 1.100 44 I CB 0.611 38.590 38.000 -0.035 0.000 1.025 44 I HN 0.513 nan 8.210 nan 0.000 0.396 45 G N 1.525 110.262 108.800 -0.106 0.000 2.698 45 G HA2 0.653 4.608 3.960 -0.008 0.000 0.293 45 G HA3 0.653 4.608 3.960 -0.008 0.000 0.293 45 G C -2.248 172.590 174.900 -0.104 0.000 1.437 45 G CA -0.566 44.473 45.100 -0.103 0.000 0.852 45 G HN 0.063 nan 8.290 nan 0.000 0.499 46 L N 0.568 121.712 121.223 -0.131 0.000 2.565 46 L HA 0.829 5.164 4.340 -0.008 0.000 0.261 46 L C -0.305 176.489 176.870 -0.128 0.000 0.932 46 L CA -0.440 54.319 54.840 -0.135 0.000 0.878 46 L CB 1.801 43.742 42.059 -0.195 0.000 1.333 46 L HN 1.175 nan 8.230 nan 0.000 0.409 47 A N 3.257 126.001 122.820 -0.127 0.000 2.312 47 A HA 0.772 5.087 4.320 -0.008 0.000 0.328 47 A C 1.050 178.551 177.584 -0.139 0.000 1.158 47 A CA 0.021 52.003 52.037 -0.092 0.000 0.821 47 A CB 1.323 20.319 19.000 -0.007 0.000 1.170 47 A HN 1.329 nan 8.150 nan 0.000 0.490 48 A N 1.548 124.301 122.820 -0.111 0.000 1.940 48 A HA -0.092 4.223 4.320 -0.008 0.000 0.219 48 A C 2.048 179.516 177.584 -0.193 0.000 1.176 48 A CA 2.669 54.622 52.037 -0.140 0.000 0.631 48 A CB -1.281 17.648 19.000 -0.118 0.000 0.814 48 A HN 0.863 nan 8.150 nan 0.000 0.446 49 T N 0.425 114.888 114.554 -0.150 0.000 2.685 49 T HA -0.266 4.079 4.350 -0.008 0.000 0.268 49 T C 1.883 176.516 174.700 -0.112 0.000 1.034 49 T CA 1.936 63.964 62.100 -0.120 0.000 1.149 49 T CB -0.396 68.510 68.868 0.062 0.000 0.860 49 T HN 0.704 nan 8.240 nan 0.000 0.449 50 Q N 0.580 120.281 119.800 -0.166 0.000 2.291 50 Q HA -0.023 4.312 4.340 -0.008 0.000 0.206 50 Q C 1.882 177.823 176.000 -0.099 0.000 0.976 50 Q CA 0.967 56.678 55.803 -0.154 0.000 0.875 50 Q CB -0.203 28.383 28.738 -0.253 0.000 0.927 50 Q HN 0.606 nan 8.270 nan 0.000 0.450 51 V N -2.862 116.977 119.914 -0.125 0.000 3.043 51 V HA 0.226 4.341 4.120 -0.008 0.000 0.357 51 V C -0.251 175.768 176.094 -0.126 0.000 1.372 51 V CA 0.073 62.312 62.300 -0.102 0.000 1.214 51 V CB -0.012 31.755 31.823 -0.093 0.000 1.224 51 V HN 0.170 nan 8.190 nan 0.000 0.507 52 D N 0.540 120.846 120.400 -0.157 0.000 2.837 52 D HA -0.230 4.405 4.640 -0.008 0.000 0.230 52 D C -0.274 175.769 176.300 -0.428 0.000 1.152 52 D CA 1.120 55.006 54.000 -0.190 0.000 0.736 52 D CB -1.330 39.471 40.800 0.001 0.000 1.084 52 D HN 0.719 nan 8.370 nan 0.000 0.429 53 I N 1.391 121.630 120.570 -0.551 0.000 2.390 53 I HA 0.141 4.306 4.170 -0.008 0.000 0.283 53 I C 0.252 176.048 176.117 -0.535 0.000 1.016 53 I CA -0.776 60.283 61.300 -0.401 0.000 1.151 53 I CB 1.247 39.129 38.000 -0.196 0.000 1.293 53 I HN 0.042 nan 8.210 nan 0.000 0.458 54 H N 6.478 125.543 119.070 -0.009 0.000 2.640 54 H HA 0.352 4.904 4.556 -0.006 0.000 0.220 54 H C -0.425 174.902 175.328 -0.002 0.000 1.852 54 H CA 0.056 56.100 56.048 -0.005 0.000 1.275 54 H CB 0.031 29.790 29.762 -0.004 0.000 1.675 54 H HN 0.566 nan 8.280 nan 0.000 0.523 55 Q N 0.525 120.324 119.800 -0.002 0.000 2.423 55 Q HA 0.378 4.713 4.340 -0.008 0.000 0.278 55 Q C 0.018 176.020 176.000 0.003 0.000 1.097 55 Q CA -1.016 54.793 55.803 0.010 0.000 0.809 55 Q CB 2.605 31.341 28.738 -0.004 0.000 1.391 55 Q HN 0.361 nan 8.270 nan 0.000 0.428 56 R N 1.624 122.132 120.500 0.013 0.000 3.247 56 R HA 0.280 4.615 4.340 -0.008 0.000 0.212 56 R C -0.555 175.749 176.300 0.007 0.000 1.604 56 R CA 0.322 56.430 56.100 0.013 0.000 1.279 56 R CB -0.612 29.697 30.300 0.016 0.000 1.277 56 R HN 0.353 nan 8.270 nan 0.000 0.669 57 I N 2.854 123.420 120.570 -0.007 0.000 2.466 57 I HA 0.420 4.585 4.170 -0.008 0.000 0.289 57 I C -0.282 175.813 176.117 -0.037 0.000 1.026 57 I CA -0.719 60.571 61.300 -0.016 0.000 1.078 57 I CB 1.995 39.977 38.000 -0.030 0.000 1.249 57 I HN 0.222 nan 8.210 nan 0.000 0.429 58 I N 6.407 126.956 120.570 -0.035 0.000 2.582 58 I HA 0.506 4.671 4.170 -0.008 0.000 0.292 58 I C -0.663 175.370 176.117 -0.140 0.000 1.066 58 I CA -1.053 60.208 61.300 -0.065 0.000 1.053 58 I CB 2.448 40.446 38.000 -0.002 0.000 1.241 58 I HN 0.286 nan 8.210 nan 0.000 0.421 59 V N 4.394 124.128 119.914 -0.300 0.000 2.680 59 V HA 0.729 4.844 4.120 -0.008 0.000 0.309 59 V C -0.697 175.149 176.094 -0.414 0.000 1.052 59 V CA -0.489 61.447 62.300 -0.606 0.000 0.908 59 V CB 1.989 32.904 31.823 -1.513 0.000 1.001 59 V HN 0.601 nan 8.190 nan 0.000 0.431 60 I N 2.862 123.315 120.570 -0.195 0.000 2.722 60 I HA 0.624 4.789 4.170 -0.008 0.000 0.295 60 I C -1.688 174.531 176.117 0.170 0.000 1.161 60 I CA -0.181 61.108 61.300 -0.018 0.000 1.032 60 I CB 2.480 40.502 38.000 0.037 0.000 1.244 60 I HN 0.799 nan 8.210 nan 0.000 0.421 61 D N 4.490 124.962 120.400 0.120 0.000 2.365 61 D HA 0.226 4.861 4.640 -0.008 0.000 0.235 61 D C -0.031 176.333 176.300 0.107 0.000 1.368 61 D CA -0.306 53.801 54.000 0.178 0.000 1.001 61 D CB 1.903 42.887 40.800 0.307 0.000 1.364 61 D HN 0.293 nan 8.370 nan 0.000 0.577 62 V N 1.678 121.639 119.914 0.078 0.000 3.542 62 V HA 0.291 4.406 4.120 -0.008 0.000 0.296 62 V C 0.783 176.907 176.094 0.050 0.000 1.364 62 V CA 0.291 62.620 62.300 0.048 0.000 1.118 62 V CB -0.606 31.232 31.823 0.025 0.000 0.972 62 V HN 0.447 nan 8.190 nan 0.000 0.430 63 S N -0.126 115.615 115.700 0.068 0.000 2.585 63 S HA 0.189 4.654 4.470 -0.008 0.000 0.273 63 S C 1.057 175.685 174.600 0.046 0.000 1.339 63 S CA 0.505 58.735 58.200 0.050 0.000 1.028 63 S CB 1.419 64.647 63.200 0.047 0.000 0.906 63 S HN 0.637 nan 8.310 nan 0.000 0.528 64 E N 2.267 122.483 120.200 0.027 0.000 2.077 64 E HA -0.220 4.125 4.350 -0.008 0.000 0.193 64 E C 1.208 177.818 176.600 0.017 0.000 0.989 64 E CA 1.470 57.881 56.400 0.019 0.000 0.800 64 E CB -0.301 29.404 29.700 0.009 0.000 0.746 64 E HN 0.882 nan 8.360 nan 0.000 0.452 65 N N -0.134 118.572 118.700 0.010 0.000 2.398 65 N HA 0.031 4.766 4.740 -0.008 0.000 0.188 65 N C -0.670 174.831 175.510 -0.014 0.000 1.122 65 N CA -0.084 52.963 53.050 -0.006 0.000 0.866 65 N CB 0.386 38.864 38.487 -0.016 0.000 0.970 65 N HN 0.033 nan 8.380 nan 0.000 0.462 66 R N 1.010 121.525 120.500 0.025 0.000 3.422 66 R HA -0.143 4.192 4.340 -0.008 0.000 0.267 66 R C -1.032 175.252 176.300 -0.027 0.000 1.074 66 R CA 0.931 57.063 56.100 0.054 0.000 0.718 66 R CB -2.809 27.480 30.300 -0.019 0.000 1.157 66 R HN 0.573 nan 8.270 nan 0.000 0.440 67 D N -1.310 119.088 120.400 -0.003 0.000 2.760 67 D HA 0.106 4.741 4.640 -0.008 0.000 0.314 67 D C -0.329 175.956 176.300 -0.025 0.000 1.464 67 D CA -0.391 53.582 54.000 -0.045 0.000 0.797 67 D CB 0.300 41.062 40.800 -0.063 0.000 1.149 67 D HN 0.377 nan 8.370 nan 0.000 0.455 68 E N 1.054 121.267 120.200 0.022 0.000 2.795 68 E HA 0.274 4.619 4.350 -0.008 0.000 0.226 68 E C -0.510 176.115 176.600 0.042 0.000 1.088 68 E CA -0.561 55.847 56.400 0.014 0.000 0.812 68 E CB 1.263 30.980 29.700 0.028 0.000 1.328 68 E HN 0.056 nan 8.360 nan 0.000 0.410 69 R N 1.919 122.393 120.500 -0.044 0.000 2.296 69 R HA 0.195 4.530 4.340 -0.008 0.000 0.323 69 R C -0.319 176.062 176.300 0.135 0.000 1.067 69 R CA -0.416 55.652 56.100 -0.054 0.000 0.946 69 R CB 0.382 30.350 30.300 -0.553 0.000 0.991 69 R HN 0.207 nan 8.270 nan 0.000 0.448 70 L N 4.159 125.572 121.223 0.317 0.000 2.296 70 L HA 0.371 4.706 4.340 -0.008 0.000 0.286 70 L C -0.894 176.146 176.870 0.283 0.000 1.023 70 L CA -0.554 54.409 54.840 0.204 0.000 0.812 70 L CB 1.920 44.069 42.059 0.151 0.000 1.223 70 L HN 0.257 nan 8.230 nan 0.000 0.421 71 V N 6.623 126.669 119.914 0.220 0.000 2.459 71 V HA 0.470 4.585 4.120 -0.008 0.000 0.295 71 V C -0.238 176.020 176.094 0.274 0.000 1.029 71 V CA -0.510 61.920 62.300 0.216 0.000 0.874 71 V CB 1.656 33.609 31.823 0.217 0.000 0.985 71 V HN 0.605 nan 8.190 nan 0.000 0.438 72 L N 6.519 127.853 121.223 0.185 0.000 2.353 72 L HA 0.591 4.926 4.340 -0.008 0.000 0.270 72 L C -0.729 176.194 176.870 0.088 0.000 1.003 72 L CA -0.163 54.780 54.840 0.172 0.000 0.862 72 L CB 1.441 43.567 42.059 0.111 0.000 1.221 72 L HN 0.479 nan 8.230 nan 0.000 0.430 73 I N 3.720 124.345 120.570 0.093 0.000 2.377 73 I HA 0.298 4.464 4.170 -0.008 0.000 0.293 73 I C -0.010 176.117 176.117 0.017 0.000 0.987 73 I CA -0.509 60.822 61.300 0.052 0.000 1.185 73 I CB 1.361 39.401 38.000 0.067 0.000 1.341 73 I HN 0.596 nan 8.210 nan 0.000 0.455 74 N N 3.967 122.672 118.700 0.007 0.000 2.725 74 N HA -0.128 4.607 4.740 -0.008 0.000 0.251 74 N C -2.385 173.106 175.510 -0.032 0.000 1.031 74 N CA 0.282 53.327 53.050 -0.008 0.000 0.720 74 N CB -1.392 37.090 38.487 -0.008 0.000 0.930 74 N HN 0.388 nan 8.380 nan 0.000 0.543 75 P HA 0.120 nan 4.420 nan 0.000 0.271 75 P C -0.178 177.094 177.300 -0.047 0.000 1.218 75 P CA 0.415 63.479 63.100 -0.059 0.000 0.780 75 P CB 1.071 32.753 31.700 -0.030 0.000 0.901 76 E N 1.767 121.927 120.200 -0.066 0.000 2.256 76 E HA 0.347 4.692 4.350 -0.008 0.000 0.268 76 E C -1.320 175.254 176.600 -0.043 0.000 0.877 76 E CA -1.072 55.301 56.400 -0.045 0.000 0.757 76 E CB 1.404 31.074 29.700 -0.049 0.000 1.183 76 E HN 0.238 nan 8.360 nan 0.000 0.418 77 L N 5.988 127.197 121.223 -0.023 0.000 2.313 77 L HA 0.217 4.552 4.340 -0.008 0.000 0.282 77 L C -0.161 176.699 176.870 -0.017 0.000 1.092 77 L CA 0.411 55.242 54.840 -0.016 0.000 0.831 77 L CB 0.526 42.583 42.059 -0.003 0.000 1.159 77 L HN 0.829 nan 8.230 nan 0.000 0.442 78 L N 3.328 124.539 121.223 -0.020 0.000 2.316 78 L HA 0.340 4.675 4.340 -0.008 0.000 0.207 78 L C 0.335 177.200 176.870 -0.009 0.000 1.070 78 L CA 0.280 55.109 54.840 -0.017 0.000 0.820 78 L CB 0.039 42.085 42.059 -0.022 0.000 0.992 78 L HN 0.649 nan 8.230 nan 0.000 0.466 79 E N -0.241 119.955 120.200 -0.006 0.000 2.407 79 E HA 0.421 4.766 4.350 -0.008 0.000 0.279 79 E C -1.364 175.237 176.600 0.001 0.000 1.012 79 E CA -0.779 55.620 56.400 -0.001 0.000 0.800 79 E CB 2.575 32.275 29.700 -0.000 0.000 1.276 79 E HN -0.009 nan 8.360 nan 0.000 0.452 80 K N -0.581 119.820 120.400 0.002 0.000 2.556 80 K HA 0.791 5.106 4.320 -0.008 0.000 0.274 80 K C -1.369 175.232 176.600 0.002 0.000 0.966 80 K CA -0.789 55.500 56.287 0.002 0.000 0.865 80 K CB 2.190 34.692 32.500 0.003 0.000 1.444 80 K HN 0.581 nan 8.250 nan 0.000 0.433 81 S N -0.392 115.308 115.700 0.000 0.000 2.567 81 S HA 0.783 5.248 4.470 -0.008 0.000 0.270 81 S C 0.061 174.659 174.600 -0.003 0.000 1.152 81 S CA -0.226 57.974 58.200 -0.001 0.000 0.835 81 S CB 0.986 64.186 63.200 0.001 0.000 1.115 81 S HN 1.795 nan 8.310 nan 0.000 0.459 82 G N 0.964 109.761 108.800 -0.004 0.000 2.828 82 G HA2 0.222 4.177 3.960 -0.008 0.000 0.463 82 G HA3 0.222 4.177 3.960 -0.008 0.000 0.463 82 G C -1.315 173.579 174.900 -0.010 0.000 1.394 82 G CA 0.100 45.196 45.100 -0.006 0.000 0.862 82 G HN 1.223 nan 8.290 nan 0.000 0.540 83 E N -1.195 118.997 120.200 -0.014 0.000 2.356 83 E HA 0.837 5.182 4.350 -0.008 0.000 0.275 83 E C 0.049 176.635 176.600 -0.025 0.000 0.904 83 E CA -0.114 56.274 56.400 -0.020 0.000 0.757 83 E CB 2.292 31.982 29.700 -0.017 0.000 1.232 83 E HN 0.919 nan 8.360 nan 0.000 0.442 84 T N -0.297 114.235 114.554 -0.036 0.000 2.677 84 T HA 0.804 5.149 4.350 -0.008 0.000 0.305 84 T C -1.567 173.102 174.700 -0.053 0.000 1.569 84 T CA -0.197 61.881 62.100 -0.037 0.000 0.984 84 T CB 1.383 70.231 68.868 -0.033 0.000 1.629 84 T HN 0.868 nan 8.240 nan 0.000 0.494 85 G N 0.827 109.595 108.800 -0.053 0.000 2.655 85 G HA2 0.604 4.559 3.960 -0.008 0.000 0.296 85 G HA3 0.604 4.559 3.960 -0.008 0.000 0.296 85 G C -1.528 173.334 174.900 -0.064 0.000 1.485 85 G CA -0.223 44.837 45.100 -0.068 0.000 0.869 85 G HN 1.148 nan 8.290 nan 0.000 0.540 86 I N -2.558 117.963 120.570 -0.081 0.000 3.174 86 I HA 0.698 4.863 4.170 -0.008 0.000 0.313 86 I C -0.599 175.453 176.117 -0.107 0.000 1.155 86 I CA -1.352 59.900 61.300 -0.081 0.000 0.977 86 I CB 2.513 40.464 38.000 -0.082 0.000 1.248 86 I HN 0.410 nan 8.210 nan 0.000 0.453 87 E N 2.640 122.779 120.200 -0.102 0.000 2.029 87 E HA 0.171 4.516 4.350 -0.008 0.000 0.276 87 E C -0.880 175.593 176.600 -0.211 0.000 1.163 87 E CA -0.112 56.210 56.400 -0.130 0.000 0.909 87 E CB 0.489 30.141 29.700 -0.080 0.000 1.046 87 E HN 0.452 nan 8.360 nan 0.000 0.406 88 E N 1.453 121.440 120.200 -0.356 0.000 2.343 88 E HA 0.359 4.704 4.350 -0.008 0.000 0.269 88 E C 0.261 176.458 176.600 -0.672 0.000 1.047 88 E CA -0.479 55.626 56.400 -0.492 0.000 0.874 88 E CB 1.339 30.693 29.700 -0.575 0.000 1.033 88 E HN 0.483 nan 8.360 nan 0.000 0.409 89 G N 0.131 108.685 108.800 -0.410 0.000 2.932 89 G HA2 0.543 4.498 3.960 -0.008 0.000 0.283 89 G HA3 0.543 4.498 3.960 -0.008 0.000 0.283 89 G C -1.412 173.496 174.900 0.014 0.000 1.336 89 G CA -0.403 44.586 45.100 -0.185 0.000 1.056 89 G HN 0.611 nan 8.290 nan 0.000 0.522 90 C N -0.067 119.382 119.300 0.247 0.000 3.113 90 C HA 0.394 4.849 4.460 -0.008 0.000 0.376 90 C C 1.407 176.526 174.990 0.214 0.000 1.077 90 C CA -0.671 58.567 59.018 0.366 0.000 1.253 90 C CB 0.144 28.294 27.740 0.684 0.000 1.637 90 C HN 0.723 nan 8.230 nan 0.000 0.535 91 L N 3.024 124.343 121.223 0.160 0.000 2.265 91 L HA -0.025 4.310 4.340 -0.008 0.000 0.215 91 L C 2.093 179.001 176.870 0.062 0.000 1.117 91 L CA 1.385 56.275 54.840 0.083 0.000 0.782 91 L CB -0.261 41.837 42.059 0.064 0.000 0.914 91 L HN 0.781 nan 8.230 nan 0.000 0.441 92 S N -0.508 115.265 115.700 0.122 0.000 2.575 92 S HA 0.291 4.756 4.470 -0.008 0.000 0.215 92 S C 0.887 175.491 174.600 0.006 0.000 0.966 92 S CA 0.164 58.431 58.200 0.111 0.000 0.911 92 S CB 0.209 63.504 63.200 0.159 0.000 0.780 92 S HN 0.256 nan 8.310 nan 0.000 0.514 93 I N 2.268 122.843 120.570 0.009 0.000 2.926 93 I HA 0.244 4.409 4.170 -0.008 0.000 0.295 93 I C -2.933 173.174 176.117 -0.016 0.000 1.463 93 I CA -2.244 59.049 61.300 -0.012 0.000 0.892 93 I CB 1.104 39.124 38.000 0.034 0.000 1.874 93 I HN -0.182 nan 8.210 nan 0.000 0.620 94 P HA -0.074 nan 4.420 nan 0.000 0.259 94 P C 0.323 177.608 177.300 -0.025 0.000 1.163 94 P CA 0.852 63.879 63.100 -0.123 0.000 0.760 94 P CB 0.260 31.824 31.700 -0.228 0.000 0.762 95 E N -1.033 119.172 120.200 0.009 0.000 3.370 95 E HA -0.244 4.101 4.350 -0.008 0.000 0.291 95 E C -0.192 176.440 176.600 0.053 0.000 0.916 95 E CA 0.746 57.162 56.400 0.027 0.000 0.981 95 E CB -0.926 28.784 29.700 0.016 0.000 1.498 95 E HN 0.560 nan 8.360 nan 0.000 0.452 96 Q N 0.368 120.227 119.800 0.098 0.000 2.312 96 Q HA 0.597 4.933 4.340 -0.008 0.000 0.263 96 Q C -0.127 176.012 176.000 0.233 0.000 0.995 96 Q CA -0.181 55.713 55.803 0.152 0.000 0.853 96 Q CB 1.959 30.793 28.738 0.159 0.000 1.300 96 Q HN 0.136 nan 8.270 nan 0.000 0.448 97 R N 0.306 120.905 120.500 0.166 0.000 2.771 97 R HA 0.925 5.260 4.340 -0.008 0.000 0.274 97 R C -1.261 175.097 176.300 0.097 0.000 0.987 97 R CA -0.827 55.307 56.100 0.056 0.000 0.908 97 R CB 2.325 32.607 30.300 -0.029 0.000 1.213 97 R HN 0.712 nan 8.270 nan 0.000 0.468 98 A N 1.756 124.574 122.820 -0.004 0.000 2.577 98 A HA 0.383 4.698 4.320 -0.008 0.000 0.297 98 A C -1.794 175.775 177.584 -0.025 0.000 1.060 98 A CA -0.721 51.368 52.037 0.087 0.000 0.697 98 A CB 1.371 20.559 19.000 0.314 0.000 1.281 98 A HN 0.555 nan 8.150 nan 0.000 0.402 99 L N 1.991 123.215 121.223 0.000 0.000 2.410 99 L HA 0.606 4.941 4.340 -0.008 0.000 0.273 99 L C -0.669 176.199 176.870 -0.003 0.000 1.152 99 L CA 0.563 55.385 54.840 -0.029 0.000 0.855 99 L CB 0.813 42.864 42.059 -0.014 0.000 1.129 99 L HN 0.510 nan 8.230 nan 0.000 0.463 100 V N 6.389 126.268 119.914 -0.059 0.000 2.709 100 V HA 0.482 4.597 4.120 -0.008 0.000 0.308 100 V C -2.266 173.720 176.094 -0.180 0.000 1.062 100 V CA -1.437 60.802 62.300 -0.101 0.000 0.901 100 V CB 2.080 33.829 31.823 -0.123 0.000 1.003 100 V HN 0.742 nan 8.190 nan 0.000 0.425 101 P HA 0.438 nan 4.420 nan 0.000 0.276 101 P C -0.782 176.376 177.300 -0.236 0.000 1.235 101 P CA -0.270 62.734 63.100 -0.160 0.000 0.772 101 P CB 0.526 32.172 31.700 -0.090 0.000 0.871 102 R N 1.510 121.923 120.500 -0.146 0.000 2.799 102 R HA 0.713 5.048 4.340 -0.008 0.000 0.270 102 R C -0.679 175.581 176.300 -0.066 0.000 1.010 102 R CA -1.165 54.859 56.100 -0.126 0.000 0.916 102 R CB 1.742 31.975 30.300 -0.111 0.000 1.228 102 R HN 0.454 nan 8.270 nan 0.000 0.469 103 A N 0.643 123.436 122.820 -0.045 0.000 2.407 103 A HA 0.086 4.402 4.320 -0.008 0.000 0.248 103 A C 1.121 178.692 177.584 -0.023 0.000 1.082 103 A CA 0.009 52.031 52.037 -0.024 0.000 0.785 103 A CB 0.318 19.311 19.000 -0.011 0.000 1.020 103 A HN 0.865 nan 8.150 nan 0.000 0.489 104 E N 0.790 120.980 120.200 -0.017 0.000 2.112 104 E HA -0.050 4.295 4.350 -0.008 0.000 0.190 104 E C -0.085 176.511 176.600 -0.008 0.000 0.979 104 E CA 0.914 57.306 56.400 -0.015 0.000 0.814 104 E CB 0.045 29.738 29.700 -0.012 0.000 0.762 104 E HN 0.651 nan 8.360 nan 0.000 0.460 105 K N 0.363 120.761 120.400 -0.004 0.000 2.422 105 K HA 0.398 4.713 4.320 -0.008 0.000 0.251 105 K C -0.979 175.623 176.600 0.004 0.000 0.933 105 K CA -0.739 55.549 56.287 0.002 0.000 0.798 105 K CB 2.841 35.343 32.500 0.003 0.000 1.238 105 K HN -0.052 nan 8.250 nan 0.000 0.428 106 V N -1.644 118.275 119.914 0.009 0.000 3.114 106 V HA 0.634 4.749 4.120 -0.008 0.000 0.308 106 V C -1.321 174.781 176.094 0.012 0.000 1.168 106 V CA -0.988 61.318 62.300 0.009 0.000 1.015 106 V CB 2.051 33.880 31.823 0.011 0.000 1.050 106 V HN 0.785 nan 8.190 nan 0.000 0.433 107 K N 2.927 123.331 120.400 0.006 0.000 2.463 107 K HA 0.787 5.102 4.320 -0.008 0.000 0.255 107 K C -1.100 175.494 176.600 -0.011 0.000 0.942 107 K CA -0.720 55.570 56.287 0.004 0.000 0.814 107 K CB 1.842 34.344 32.500 0.003 0.000 1.122 107 K HN 0.983 nan 8.250 nan 0.000 0.425 108 I N -0.422 120.134 120.570 -0.023 0.000 3.108 108 I HA 0.646 4.812 4.170 -0.008 0.000 0.312 108 I C -1.174 174.860 176.117 -0.138 0.000 1.095 108 I CA -1.215 60.047 61.300 -0.064 0.000 1.000 108 I CB 2.200 40.166 38.000 -0.057 0.000 1.229 108 I HN 0.539 nan 8.210 nan 0.000 0.454 109 R N 2.521 122.907 120.500 -0.191 0.000 2.686 109 R HA 0.900 5.235 4.340 -0.008 0.000 0.286 109 R C -1.523 174.549 176.300 -0.380 0.000 0.969 109 R CA -0.397 55.521 56.100 -0.303 0.000 0.898 109 R CB 2.238 32.432 30.300 -0.178 0.000 1.183 109 R HN 1.083 nan 8.270 nan 0.000 0.456 110 A N 3.667 126.099 122.820 -0.646 0.000 2.515 110 A HA 0.534 4.849 4.320 -0.008 0.000 0.299 110 A C -1.843 175.524 177.584 -0.362 0.000 1.179 110 A CA -0.782 50.985 52.037 -0.449 0.000 0.656 110 A CB 1.162 19.922 19.000 -0.400 0.000 1.306 110 A HN 0.548 nan 8.150 nan 0.000 0.459 111 L N 1.522 122.719 121.223 -0.044 0.000 2.325 111 L HA 0.457 4.793 4.340 -0.008 0.000 0.278 111 L C -0.294 176.788 176.870 0.354 0.000 1.023 111 L CA -0.946 53.983 54.840 0.147 0.000 0.811 111 L CB 1.630 43.742 42.059 0.089 0.000 1.249 111 L HN 0.973 nan 8.230 nan 0.000 0.431 112 D N 1.332 121.985 120.400 0.421 0.000 2.478 112 D HA 0.082 4.717 4.640 -0.008 0.000 0.274 112 D C 0.961 177.351 176.300 0.151 0.000 1.234 112 D CA -0.578 53.587 54.000 0.275 0.000 1.069 112 D CB 0.592 41.420 40.800 0.046 0.000 1.113 112 D HN 0.378 nan 8.370 nan 0.000 0.571 113 R N -0.910 119.651 120.500 0.103 0.000 2.200 113 R HA -0.115 4.220 4.340 -0.008 0.000 0.234 113 R C 0.263 176.603 176.300 0.066 0.000 1.127 113 R CA 1.271 57.424 56.100 0.089 0.000 0.989 113 R CB -0.084 30.265 30.300 0.083 0.000 0.869 113 R HN 0.419 nan 8.270 nan 0.000 0.459 114 D N -1.177 119.258 120.400 0.058 0.000 2.339 114 D HA 0.098 4.733 4.640 -0.008 0.000 0.217 114 D C 0.865 177.199 176.300 0.057 0.000 1.050 114 D CA 0.914 54.942 54.000 0.047 0.000 0.856 114 D CB 0.778 41.598 40.800 0.033 0.000 0.922 114 D HN 0.472 nan 8.370 nan 0.000 0.518 115 G N 1.882 110.727 108.800 0.076 0.000 2.143 115 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.249 115 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.249 115 G C 0.377 175.328 174.900 0.085 0.000 0.981 115 G CA 0.219 45.363 45.100 0.074 0.000 0.665 115 G HN 0.385 nan 8.290 nan 0.000 0.528 116 K N 1.434 121.900 120.400 0.111 0.000 2.201 116 K HA 0.509 4.824 4.320 -0.008 0.000 0.278 116 K C -2.143 174.574 176.600 0.195 0.000 1.027 116 K CA -2.069 54.291 56.287 0.122 0.000 0.909 116 K CB 1.652 34.214 32.500 0.103 0.000 1.062 116 K HN 0.079 nan 8.250 nan 0.000 0.465 117 P HA 0.140 nan 4.420 nan 0.000 0.275 117 P C -1.122 176.300 177.300 0.203 0.000 1.228 117 P CA -0.116 63.045 63.100 0.101 0.000 0.786 117 P CB 0.272 31.988 31.700 0.027 0.000 0.927 118 F N -1.502 118.459 119.950 0.018 0.000 2.686 118 F HA 0.655 5.177 4.527 -0.008 0.000 0.311 118 F C -1.158 174.653 175.800 0.017 0.000 1.128 118 F CA -1.215 56.796 58.000 0.018 0.000 0.946 118 F CB 1.508 40.520 39.000 0.020 0.000 1.336 118 F HN 0.166 nan 8.300 nan 0.000 0.457 119 E N 1.513 121.768 120.200 0.091 0.000 2.256 119 E HA 0.656 5.001 4.350 -0.008 0.000 0.267 119 E C -1.973 174.735 176.600 0.180 0.000 0.892 119 E CA -1.190 55.207 56.400 -0.006 0.000 0.775 119 E CB 3.046 32.753 29.700 0.012 0.000 1.207 119 E HN 0.652 nan 8.360 nan 0.000 0.420 120 L N 1.460 122.751 121.223 0.113 0.000 2.438 120 L HA 0.379 4.714 4.340 -0.008 0.000 0.270 120 L C -1.280 175.641 176.870 0.086 0.000 0.972 120 L CA -0.232 54.711 54.840 0.173 0.000 0.831 120 L CB 1.871 44.103 42.059 0.288 0.000 1.273 120 L HN 0.469 nan 8.230 nan 0.000 0.405 121 E N 3.640 123.884 120.200 0.072 0.000 2.175 121 E HA 0.780 5.125 4.350 -0.008 0.000 0.278 121 E C -1.018 175.610 176.600 0.047 0.000 0.969 121 E CA -0.689 55.738 56.400 0.046 0.000 0.796 121 E CB 1.781 31.502 29.700 0.035 0.000 1.104 121 E HN 0.786 nan 8.360 nan 0.000 0.395 122 A N 3.201 126.043 122.820 0.037 0.000 2.469 122 A HA 0.647 4.962 4.320 -0.008 0.000 0.299 122 A C -1.310 176.287 177.584 0.021 0.000 1.098 122 A CA -0.776 51.281 52.037 0.034 0.000 0.737 122 A CB 1.488 20.513 19.000 0.041 0.000 1.312 122 A HN 0.691 nan 8.150 nan 0.000 0.414 123 D N -0.746 119.664 120.400 0.016 0.000 2.744 123 D HA 0.680 5.315 4.640 -0.008 0.000 0.304 123 D C 0.658 176.960 176.300 0.003 0.000 1.179 123 D CA 0.314 54.318 54.000 0.007 0.000 1.024 123 D CB 0.297 41.100 40.800 0.006 0.000 1.453 123 D HN 1.863 nan 8.370 nan 0.000 0.529 124 G N -0.408 108.390 108.800 -0.004 0.000 2.594 124 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.297 124 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.297 124 G C 0.813 175.705 174.900 -0.013 0.000 1.273 124 G CA 0.768 45.863 45.100 -0.008 0.000 0.974 124 G HN 0.986 nan 8.290 nan 0.000 0.552 125 L N -0.358 120.856 121.223 -0.014 0.000 2.042 125 L HA 0.046 4.381 4.340 -0.008 0.000 0.210 125 L C 2.716 179.578 176.870 -0.014 0.000 1.076 125 L CA 3.042 57.869 54.840 -0.022 0.000 0.749 125 L CB -0.755 41.291 42.059 -0.022 0.000 0.893 125 L HN 0.790 nan 8.230 nan 0.000 0.432 126 L N -0.119 121.104 121.223 0.001 0.000 2.012 126 L HA -0.118 4.217 4.340 -0.008 0.000 0.210 126 L C 2.523 179.403 176.870 0.016 0.000 1.073 126 L CA 2.143 56.992 54.840 0.014 0.000 0.748 126 L CB -1.177 40.898 42.059 0.028 0.000 0.891 126 L HN 0.291 nan 8.230 nan 0.000 0.431 127 A N -0.201 122.626 122.820 0.012 0.000 1.883 127 A HA -0.219 4.096 4.320 -0.008 0.000 0.217 127 A C 2.289 179.877 177.584 0.006 0.000 1.186 127 A CA 2.260 54.304 52.037 0.012 0.000 0.624 127 A CB -0.948 18.055 19.000 0.005 0.000 0.822 127 A HN 0.534 nan 8.150 nan 0.000 0.444 128 I N -0.918 119.647 120.570 -0.009 0.000 2.179 128 I HA -0.314 3.851 4.170 -0.008 0.000 0.242 128 I C 2.731 178.852 176.117 0.008 0.000 1.088 128 I CA 1.376 62.666 61.300 -0.016 0.000 1.357 128 I CB -0.489 37.486 38.000 -0.043 0.000 1.051 128 I HN 0.583 nan 8.210 nan 0.000 0.409 129 C N 1.376 120.672 119.300 -0.007 0.000 2.413 129 C HA -0.169 4.286 4.460 -0.008 0.000 0.276 129 C C 2.753 177.778 174.990 0.057 0.000 1.248 129 C CA 0.851 59.865 59.018 -0.007 0.000 1.742 129 C CB -0.920 26.804 27.740 -0.026 0.000 2.017 129 C HN 0.410 nan 8.230 nan 0.000 0.481 130 I N 0.393 120.993 120.570 0.050 0.000 2.286 130 I HA -0.258 3.907 4.170 -0.008 0.000 0.248 130 I C 2.746 178.908 176.117 0.074 0.000 1.115 130 I CA 1.788 63.126 61.300 0.063 0.000 1.392 130 I CB -0.555 37.475 38.000 0.051 0.000 1.065 130 I HN 0.515 nan 8.210 nan 0.000 0.418 131 Q N -0.589 119.250 119.800 0.065 0.000 2.079 131 Q HA -0.254 4.081 4.340 -0.008 0.000 0.200 131 Q C 2.105 178.158 176.000 0.089 0.000 0.974 131 Q CA 1.666 57.503 55.803 0.058 0.000 0.840 131 Q CB -0.274 28.479 28.738 0.025 0.000 0.898 131 Q HN 0.601 nan 8.270 nan 0.000 0.430 132 H N 0.635 119.703 119.070 -0.003 0.000 2.321 132 H HA -0.112 4.440 4.556 -0.007 0.000 0.300 132 H C 1.762 177.096 175.328 0.010 0.000 1.087 132 H CA 1.534 57.576 56.048 -0.009 0.000 1.319 132 H CB 0.422 30.178 29.762 -0.010 0.000 1.379 132 H HN 0.120 nan 8.280 nan 0.000 0.501 133 E N 0.461 120.844 120.200 0.305 0.000 2.072 133 E HA -0.156 4.189 4.350 -0.008 0.000 0.191 133 E C 2.364 179.068 176.600 0.173 0.000 0.985 133 E CA 1.031 57.609 56.400 0.297 0.000 0.801 133 E CB -0.295 29.521 29.700 0.194 0.000 0.750 133 E HN 0.643 nan 8.360 nan 0.000 0.452 134 M N 0.900 120.562 119.600 0.104 0.000 2.159 134 M HA -0.167 4.308 4.480 -0.008 0.000 0.263 134 M C 1.602 177.934 176.300 0.052 0.000 1.063 134 M CA 1.243 56.584 55.300 0.069 0.000 1.110 134 M CB -0.220 32.408 32.600 0.048 0.000 1.374 134 M HN -0.088 nan 8.290 nan 0.000 0.411 135 D N -0.486 119.923 120.400 0.015 0.000 2.117 135 D HA -0.167 4.468 4.640 -0.008 0.000 0.197 135 D C 1.945 178.223 176.300 -0.035 0.000 0.987 135 D CA 1.175 55.157 54.000 -0.031 0.000 0.829 135 D CB -0.385 40.364 40.800 -0.085 0.000 0.961 135 D HN 0.374 nan 8.370 nan 0.000 0.460 136 H N 0.043 119.109 119.070 -0.007 0.000 2.387 136 H HA -0.030 4.520 4.556 -0.009 0.000 0.299 136 H C 2.201 177.541 175.328 0.020 0.000 1.099 136 H CA 0.674 56.722 56.048 0.001 0.000 1.315 136 H CB -0.207 29.570 29.762 0.024 0.000 1.380 136 H HN 0.221 nan 8.280 nan 0.000 0.513 137 L N 0.892 122.208 121.223 0.156 0.000 2.362 137 L HA -0.069 4.266 4.340 -0.008 0.000 0.219 137 L C 1.725 178.639 176.870 0.073 0.000 1.134 137 L CA 0.548 55.448 54.840 0.100 0.000 0.807 137 L CB 0.000 42.101 42.059 0.070 0.000 0.927 137 L HN 0.108 nan 8.230 nan 0.000 0.447 138 V N -3.814 116.132 119.914 0.054 0.000 3.177 138 V HA 0.515 4.630 4.120 -0.008 0.000 0.342 138 V C 1.122 177.225 176.094 0.015 0.000 1.379 138 V CA 0.074 62.390 62.300 0.027 0.000 1.191 138 V CB -0.382 31.448 31.823 0.011 0.000 1.167 138 V HN 0.388 nan 8.190 nan 0.000 0.471 139 G N 0.812 109.636 108.800 0.040 0.000 2.198 139 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.260 139 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.260 139 G C 0.062 174.954 174.900 -0.015 0.000 1.025 139 G CA 0.836 45.954 45.100 0.029 0.000 0.769 139 G HN 0.873 nan 8.290 nan 0.000 0.507 140 K N -0.290 120.085 120.400 -0.042 0.000 2.221 140 K HA 0.785 5.100 4.320 -0.008 0.000 0.258 140 K C 0.159 176.653 176.600 -0.178 0.000 0.944 140 K CA -1.002 55.218 56.287 -0.113 0.000 0.823 140 K CB 0.852 33.285 32.500 -0.113 0.000 1.113 140 K HN 0.169 nan 8.250 nan 0.000 0.431 141 L N 4.412 125.522 121.223 -0.190 0.000 2.319 141 L HA 0.426 4.761 4.340 -0.008 0.000 0.267 141 L C 0.982 177.768 176.870 -0.139 0.000 1.011 141 L CA -0.992 53.707 54.840 -0.236 0.000 0.818 141 L CB 1.150 43.092 42.059 -0.194 0.000 1.316 141 L HN 0.790 nan 8.230 nan 0.000 0.432 142 F N 0.580 120.457 119.950 -0.122 0.000 2.333 142 F HA -0.160 4.363 4.527 -0.005 0.000 0.300 142 F C 2.090 177.989 175.800 0.165 0.000 1.083 142 F CA 1.025 59.086 58.000 0.102 0.000 1.395 142 F CB -0.558 38.485 39.000 0.072 0.000 1.056 142 F HN 0.513 nan 8.300 nan 0.000 0.529 143 M N -0.219 119.028 119.600 -0.588 0.000 2.460 143 M HA -0.069 4.406 4.480 -0.008 0.000 0.263 143 M C 0.721 176.937 176.300 -0.140 0.000 1.071 143 M CA 1.722 56.789 55.300 -0.387 0.000 1.096 143 M CB -0.901 31.405 32.600 -0.489 0.000 1.408 143 M HN -0.036 nan 8.290 nan 0.000 0.463 144 D N 0.652 120.945 120.400 -0.177 0.000 2.309 144 D HA -0.106 4.529 4.640 -0.008 0.000 0.212 144 D C 1.242 177.376 176.300 -0.277 0.000 0.968 144 D CA 1.297 55.147 54.000 -0.251 0.000 0.882 144 D CB -0.406 40.173 40.800 -0.368 0.000 0.918 144 D HN 0.603 nan 8.370 nan 0.000 0.503 145 Y N -0.283 120.011 120.300 -0.010 0.000 2.511 145 Y HA 0.081 4.628 4.550 -0.006 0.000 0.279 145 Y C 0.704 176.618 175.900 0.023 0.000 1.157 145 Y CA -0.312 57.798 58.100 0.017 0.000 1.300 145 Y CB 0.314 38.803 38.460 0.049 0.000 1.052 145 Y HN -0.130 nan 8.280 nan 0.000 0.529 146 L N -0.570 120.731 121.223 0.129 0.000 2.431 146 L HA 0.273 4.608 4.340 -0.008 0.000 0.260 146 L C 0.789 177.680 176.870 0.035 0.000 1.098 146 L CA -1.155 53.739 54.840 0.090 0.000 0.800 146 L CB 0.790 42.900 42.059 0.085 0.000 1.210 146 L HN 0.015 nan 8.230 nan 0.000 0.465 147 S N 0.654 116.373 115.700 0.032 0.000 2.576 147 S HA 0.173 4.638 4.470 -0.008 0.000 0.272 147 S C -1.889 172.710 174.600 -0.002 0.000 1.352 147 S CA -0.632 57.576 58.200 0.013 0.000 1.021 147 S CB 0.359 63.569 63.200 0.016 0.000 0.887 147 S HN 0.492 nan 8.310 nan 0.000 0.542 148 P HA -0.113 nan 4.420 nan 0.000 0.216 148 P C 1.679 178.971 177.300 -0.014 0.000 1.153 148 P CA 0.617 63.705 63.100 -0.019 0.000 0.858 148 P CB -0.049 31.640 31.700 -0.017 0.000 0.789 149 L N 0.128 121.347 121.223 -0.006 0.000 2.017 149 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 149 L C 1.970 178.839 176.870 -0.002 0.000 1.073 149 L CA 2.041 56.879 54.840 -0.003 0.000 0.745 149 L CB -1.135 40.925 42.059 0.002 0.000 0.894 149 L HN -0.181 nan 8.230 nan 0.000 0.432 150 K N -0.892 119.511 120.400 0.004 0.000 2.097 150 K HA -0.203 4.112 4.320 -0.008 0.000 0.206 150 K C 2.100 178.696 176.600 -0.007 0.000 1.049 150 K CA 1.832 58.125 56.287 0.010 0.000 0.933 150 K CB -0.196 32.320 32.500 0.028 0.000 0.717 150 K HN 0.545 nan 8.250 nan 0.000 0.442 151 Q N 0.523 120.309 119.800 -0.024 0.000 2.084 151 Q HA -0.223 4.112 4.340 -0.008 0.000 0.202 151 Q C 2.294 178.268 176.000 -0.043 0.000 0.978 151 Q CA 1.390 57.161 55.803 -0.052 0.000 0.844 151 Q CB -0.056 28.645 28.738 -0.061 0.000 0.898 151 Q HN 0.368 nan 8.270 nan 0.000 0.426 152 Q N 0.893 120.677 119.800 -0.028 0.000 2.050 152 Q HA -0.190 4.145 4.340 -0.008 0.000 0.202 152 Q C 2.039 178.030 176.000 -0.015 0.000 0.980 152 Q CA 1.256 57.046 55.803 -0.021 0.000 0.840 152 Q CB 0.103 28.832 28.738 -0.014 0.000 0.898 152 Q HN 0.284 nan 8.270 nan 0.000 0.424 153 R N -0.092 120.403 120.500 -0.009 0.000 2.092 153 R HA -0.075 4.260 4.340 -0.008 0.000 0.231 153 R C 2.340 178.638 176.300 -0.003 0.000 1.119 153 R CA 1.209 57.308 56.100 -0.002 0.000 0.970 153 R CB -0.281 30.023 30.300 0.006 0.000 0.864 153 R HN 0.386 nan 8.270 nan 0.000 0.440 154 I N 0.390 120.953 120.570 -0.012 0.000 2.252 154 I HA -0.257 3.908 4.170 -0.008 0.000 0.245 154 I C 2.854 178.955 176.117 -0.027 0.000 1.102 154 I CA 1.097 62.386 61.300 -0.020 0.000 1.385 154 I CB -0.256 37.711 38.000 -0.054 0.000 1.064 154 I HN 0.131 nan 8.210 nan 0.000 0.414 155 R N 0.883 121.362 120.500 -0.035 0.000 2.081 155 R HA -0.211 4.124 4.340 -0.008 0.000 0.235 155 R C 2.268 178.562 176.300 -0.010 0.000 1.131 155 R CA 1.633 57.716 56.100 -0.027 0.000 0.960 155 R CB -0.108 30.174 30.300 -0.029 0.000 0.856 155 R HN 0.428 nan 8.270 nan 0.000 0.436 156 Q N -0.003 119.793 119.800 -0.007 0.000 2.124 156 Q HA -0.154 4.181 4.340 -0.008 0.000 0.202 156 Q C 2.020 178.023 176.000 0.005 0.000 0.977 156 Q CA 1.643 57.446 55.803 0.000 0.000 0.850 156 Q CB 0.067 28.805 28.738 0.000 0.000 0.901 156 Q HN 0.314 nan 8.270 nan 0.000 0.429 157 K N -0.086 120.316 120.400 0.005 0.000 2.057 157 K HA -0.094 4.221 4.320 -0.008 0.000 0.206 157 K C 2.076 178.681 176.600 0.010 0.000 1.050 157 K CA 1.100 57.392 56.287 0.009 0.000 0.935 157 K CB 0.010 32.517 32.500 0.013 0.000 0.715 157 K HN 0.005 nan 8.250 nan 0.000 0.439 158 V N 1.728 121.645 119.914 0.004 0.000 2.307 158 V HA -0.234 3.881 4.120 -0.008 0.000 0.245 158 V C 1.946 178.055 176.094 0.026 0.000 1.045 158 V CA 1.746 64.049 62.300 0.004 0.000 1.024 158 V CB -0.376 31.439 31.823 -0.012 0.000 0.651 158 V HN 0.324 nan 8.190 nan 0.000 0.449 159 E N -0.038 120.177 120.200 0.024 0.000 2.097 159 E HA -0.315 4.030 4.350 -0.008 0.000 0.196 159 E C 2.263 178.880 176.600 0.029 0.000 1.000 159 E CA 1.780 58.198 56.400 0.030 0.000 0.804 159 E CB -0.184 29.527 29.700 0.019 0.000 0.740 159 E HN 0.549 nan 8.360 nan 0.000 0.454 160 K N 1.000 121.413 120.400 0.022 0.000 2.002 160 K HA -0.170 4.145 4.320 -0.008 0.000 0.209 160 K C 2.175 178.791 176.600 0.026 0.000 1.048 160 K CA 1.089 57.388 56.287 0.021 0.000 0.930 160 K CB -0.150 32.360 32.500 0.016 0.000 0.714 160 K HN 0.059 nan 8.250 nan 0.000 0.438 161 L N 1.153 122.392 121.223 0.028 0.000 2.043 161 L HA -0.243 4.092 4.340 -0.008 0.000 0.212 161 L C 2.041 178.940 176.870 0.049 0.000 1.075 161 L CA 1.421 56.281 54.840 0.034 0.000 0.752 161 L CB -0.416 41.659 42.059 0.028 0.000 0.891 161 L HN 0.302 nan 8.230 nan 0.000 0.432 162 D N -0.684 119.755 120.400 0.065 0.000 2.269 162 D HA -0.092 4.543 4.640 -0.008 0.000 0.208 162 D C 2.327 178.657 176.300 0.051 0.000 0.963 162 D CA 0.692 54.742 54.000 0.083 0.000 0.864 162 D CB 0.062 40.934 40.800 0.121 0.000 0.936 162 D HN 0.284 nan 8.370 nan 0.000 0.505 163 R N 0.024 120.546 120.500 0.038 0.000 2.073 163 R HA 0.078 4.414 4.340 -0.008 0.000 0.229 163 R C 2.383 178.698 176.300 0.024 0.000 1.120 163 R CA 0.442 56.557 56.100 0.026 0.000 0.967 163 R CB -0.217 30.095 30.300 0.021 0.000 0.862 163 R HN 0.184 nan 8.270 nan 0.000 0.436 164 L N 1.075 122.314 121.223 0.025 0.000 2.353 164 L HA -0.110 4.225 4.340 -0.008 0.000 0.220 164 L C 0.361 177.246 176.870 0.025 0.000 1.133 164 L CA 0.904 55.758 54.840 0.023 0.000 0.798 164 L CB -0.619 41.453 42.059 0.023 0.000 0.922 164 L HN 0.205 nan 8.230 nan 0.000 0.445 165 K N 0.000 120.419 120.400 0.031 0.000 2.780 165 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 165 K CA 0.000 56.307 56.287 0.033 0.000 0.838 165 K CB 0.000 32.513 32.500 0.022 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543