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 1t83_1_C DATA FIRST_RESID 5 DATA SEQUENCE LPKAVVFLEP QWYSVLEKDS VTLKcQGAYS PEDNSTQWFH NESLISSQAS DATA SEQUENCE SYFIDAATVN DSGEYRcQTN LSTLSDPVQL EVHIGWLLLQ APRWVFKEED DATA SEQUENCE PIHLRcHSWK NTALHKVTYL QNGKDRKYFH HNSDFHIPKA TLKDSGSYFc DATA SEQUENCE RGLVGSKNVS SETVNIT 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.847 176.870 -0.038 0.000 1.165 5 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 5 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 6 P HA 0.154 nan 4.420 nan 0.000 0.275 6 P C -1.278 175.989 177.300 -0.056 0.000 1.227 6 P CA -0.347 62.728 63.100 -0.040 0.000 0.781 6 P CB 1.205 32.885 31.700 -0.033 0.000 0.906 7 K N 1.938 122.305 120.400 -0.055 0.000 2.276 7 K HA 0.453 4.773 4.320 -0.000 0.000 0.285 7 K C 0.363 176.915 176.600 -0.079 0.000 1.062 7 K CA -0.494 55.751 56.287 -0.070 0.000 0.918 7 K CB 0.623 33.086 32.500 -0.063 0.000 1.055 7 K HN 0.598 nan 8.250 nan 0.000 0.477 8 A N 3.024 125.782 122.820 -0.103 0.000 2.325 8 A HA 0.370 4.690 4.320 -0.000 0.000 0.260 8 A C -0.555 176.949 177.584 -0.135 0.000 1.133 8 A CA -0.366 51.601 52.037 -0.117 0.000 0.801 8 A CB 0.637 19.542 19.000 -0.157 0.000 1.092 8 A HN 0.509 nan 8.150 nan 0.000 0.504 9 V N -0.759 119.054 119.914 -0.168 0.000 2.932 9 V HA 0.411 4.531 4.120 -0.000 0.000 0.307 9 V C -0.845 175.046 176.094 -0.338 0.000 1.147 9 V CA -0.522 61.600 62.300 -0.296 0.000 0.951 9 V CB 2.137 33.685 31.823 -0.459 0.000 1.031 9 V HN 0.733 nan 8.190 nan 0.000 0.426 10 V N 4.191 123.920 119.914 -0.308 0.000 2.427 10 V HA 0.595 4.715 4.120 -0.000 0.000 0.286 10 V C -0.693 175.249 176.094 -0.254 0.000 1.034 10 V CA -0.441 61.802 62.300 -0.094 0.000 0.893 10 V CB 1.364 33.280 31.823 0.156 0.000 0.982 10 V HN 0.648 nan 8.190 nan 0.000 0.452 11 F N 3.345 123.387 119.950 0.153 0.000 2.522 11 F HA 0.609 5.136 4.527 -0.000 0.000 0.324 11 F C -0.013 175.836 175.800 0.083 0.000 1.077 11 F CA -0.786 57.270 58.000 0.093 0.000 0.944 11 F CB 1.855 40.892 39.000 0.062 0.000 1.175 11 F HN 0.196 nan 8.300 nan 0.000 0.468 12 L N 1.967 123.345 121.223 0.258 0.000 2.309 12 L HA 0.416 4.756 4.340 -0.000 0.000 0.282 12 L C -0.766 176.133 176.870 0.050 0.000 1.036 12 L CA -0.562 54.353 54.840 0.124 0.000 0.806 12 L CB 1.786 43.907 42.059 0.104 0.000 1.220 12 L HN 0.582 nan 8.230 nan 0.000 0.429 13 E N 5.933 126.148 120.200 0.026 0.000 2.255 13 E HA 0.351 4.701 4.350 -0.000 0.000 0.245 13 E C -2.433 174.158 176.600 -0.015 0.000 0.909 13 E CA -1.736 54.656 56.400 -0.013 0.000 0.747 13 E CB 1.200 30.913 29.700 0.023 0.000 1.215 13 E HN 0.192 nan 8.360 nan 0.000 0.424 14 P HA 0.044 nan 4.420 nan 0.000 0.282 14 P C -0.054 177.061 177.300 -0.308 0.000 1.287 14 P CA -0.270 62.696 63.100 -0.223 0.000 0.792 14 P CB 0.757 32.278 31.700 -0.298 0.000 1.163 15 Q N -1.175 118.288 119.800 -0.562 0.000 2.585 15 Q HA -0.122 4.218 4.340 -0.000 0.000 0.219 15 Q C -0.262 175.488 176.000 -0.418 0.000 0.984 15 Q CA 1.002 56.495 55.803 -0.518 0.000 0.915 15 Q CB -0.963 27.348 28.738 -0.711 0.000 0.967 15 Q HN 0.411 nan 8.270 nan 0.000 0.530 16 W N 1.904 123.146 121.300 -0.097 0.000 2.437 16 W HA 0.168 4.828 4.660 0.000 0.000 0.312 16 W C 0.081 176.575 176.519 -0.043 0.000 1.242 16 W CA -1.510 55.747 57.345 -0.147 0.000 1.340 16 W CB 0.291 29.690 29.460 -0.101 0.000 1.327 16 W HN 0.198 nan 8.180 nan 0.000 0.476 17 Y N 0.541 121.046 120.300 0.341 0.000 2.466 17 Y HA 0.367 4.917 4.550 -0.000 0.000 0.272 17 Y C 0.387 176.444 175.900 0.262 0.000 1.169 17 Y CA -1.384 56.859 58.100 0.239 0.000 1.285 17 Y CB -0.439 38.144 38.460 0.205 0.000 1.078 17 Y HN 0.148 nan 8.280 nan 0.000 0.523 18 S N 1.584 117.535 115.700 0.418 0.000 2.774 18 S HA 0.708 5.178 4.470 -0.000 0.000 0.297 18 S C -0.663 174.133 174.600 0.327 0.000 1.143 18 S CA -0.395 58.080 58.200 0.458 0.000 1.090 18 S CB 0.066 63.600 63.200 0.558 0.000 1.019 18 S HN 0.434 nan 8.310 nan 0.000 0.482 19 V N 3.205 123.299 119.914 0.300 0.000 3.145 19 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 19 V C -0.681 175.590 176.094 0.294 0.000 1.238 19 V CA -1.046 61.407 62.300 0.255 0.000 1.066 19 V CB 1.149 33.072 31.823 0.167 0.000 1.144 19 V HN 0.684 nan 8.190 nan 0.000 0.465 20 L N -0.389 121.026 121.223 0.319 0.000 2.376 20 L HA 0.546 4.886 4.340 -0.000 0.000 0.267 20 L C 0.787 177.795 176.870 0.229 0.000 1.035 20 L CA -0.631 54.373 54.840 0.274 0.000 0.800 20 L CB 1.214 43.449 42.059 0.295 0.000 1.290 20 L HN 0.741 nan 8.230 nan 0.000 0.462 21 E N 1.124 121.440 120.200 0.193 0.000 2.888 21 E HA -0.035 4.315 4.350 -0.000 0.000 0.271 21 E C -0.180 176.580 176.600 0.266 0.000 1.527 21 E CA 0.204 56.709 56.400 0.176 0.000 1.700 21 E CB 0.116 29.865 29.700 0.081 0.000 1.410 21 E HN 0.310 nan 8.360 nan 0.000 0.445 22 K N -0.059 120.473 120.400 0.220 0.000 2.479 22 K HA 0.039 4.359 4.320 -0.000 0.000 0.175 22 K C -0.660 175.984 176.600 0.074 0.000 1.873 22 K CA -0.011 56.353 56.287 0.128 0.000 1.147 22 K CB 0.370 32.907 32.500 0.061 0.000 1.777 22 K HN 0.117 nan 8.250 nan 0.000 0.558 23 D N 2.109 122.586 120.400 0.128 0.000 2.586 23 D HA 0.000 4.640 4.640 -0.000 0.000 0.234 23 D C -0.246 176.038 176.300 -0.026 0.000 1.132 23 D CA 0.937 54.987 54.000 0.083 0.000 0.860 23 D CB 0.513 41.382 40.800 0.114 0.000 1.159 23 D HN -0.124 nan 8.370 nan 0.000 0.490 24 S N 1.030 116.702 115.700 -0.046 0.000 2.537 24 S HA 0.479 4.949 4.470 -0.000 0.000 0.275 24 S C -0.173 174.333 174.600 -0.156 0.000 1.272 24 S CA -0.842 57.255 58.200 -0.172 0.000 1.050 24 S CB 1.018 64.223 63.200 0.008 0.000 0.961 24 S HN 0.193 nan 8.310 nan 0.000 0.496 25 V N 2.939 122.660 119.914 -0.323 0.000 2.656 25 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 25 V C -0.241 175.719 176.094 -0.223 0.000 1.051 25 V CA -0.936 61.244 62.300 -0.200 0.000 0.893 25 V CB 2.102 33.806 31.823 -0.198 0.000 0.999 25 V HN 0.946 nan 8.190 nan 0.000 0.426 26 T N 3.006 117.528 114.554 -0.054 0.000 2.824 26 T HA 0.782 5.132 4.350 -0.000 0.000 0.282 26 T C -0.944 173.754 174.700 -0.003 0.000 0.993 26 T CA -0.557 61.554 62.100 0.019 0.000 0.967 26 T CB 1.613 70.568 68.868 0.145 0.000 0.960 26 T HN 0.249 nan 8.240 nan 0.000 0.441 27 L N 2.893 124.093 121.223 -0.038 0.000 2.301 27 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 27 L C 0.318 177.354 176.870 0.277 0.000 1.022 27 L CA -0.478 54.393 54.840 0.052 0.000 0.854 27 L CB 0.774 42.743 42.059 -0.151 0.000 1.226 27 L HN 0.525 nan 8.230 nan 0.000 0.429 28 K N 1.492 122.092 120.400 0.333 0.000 2.276 28 K HA 0.395 4.715 4.320 -0.000 0.000 0.283 28 K C -0.530 176.355 176.600 0.475 0.000 1.044 28 K CA -0.414 56.109 56.287 0.393 0.000 0.944 28 K CB 1.490 34.160 32.500 0.285 0.000 1.012 28 K HN 0.542 nan 8.250 nan 0.000 0.472 29 c N 3.634 122.508 118.600 0.457 0.000 2.307 29 c HA 0.197 4.767 4.570 -0.000 0.000 0.340 29 c C -0.265 173.951 174.090 0.210 0.000 1.275 29 c CA -0.358 56.109 56.329 0.229 0.000 1.811 29 c CB 0.241 42.750 42.510 -0.001 0.000 2.372 29 c HN 0.763 nan 8.230 nan 0.000 0.531 30 Q N 4.222 124.111 119.800 0.147 0.000 2.348 30 Q HA 0.623 4.963 4.340 -0.000 0.000 0.265 30 Q C -0.177 175.859 176.000 0.059 0.000 0.998 30 Q CA -0.073 55.837 55.803 0.179 0.000 0.831 30 Q CB 1.459 30.390 28.738 0.321 0.000 1.251 30 Q HN 1.085 nan 8.270 nan 0.000 0.456 31 G N 1.620 110.456 108.800 0.059 0.000 2.427 31 G HA2 0.594 4.554 3.960 -0.000 0.000 0.306 31 G HA3 0.594 4.554 3.960 -0.000 0.000 0.306 31 G C -1.949 172.929 174.900 -0.036 0.000 1.280 31 G CA -0.187 44.883 45.100 -0.050 0.000 0.837 31 G HN 0.659 nan 8.290 nan 0.000 0.482 32 A N -0.784 121.961 122.820 -0.126 0.000 2.317 32 A HA 0.819 5.139 4.320 -0.000 0.000 0.327 32 A C -1.449 176.020 177.584 -0.192 0.000 1.178 32 A CA -0.485 51.528 52.037 -0.040 0.000 0.817 32 A CB 0.716 19.711 19.000 -0.008 0.000 1.189 32 A HN 0.660 nan 8.150 nan 0.000 0.489 33 Y N 1.084 121.384 120.300 -0.001 0.000 2.420 33 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 33 Y C 1.237 177.137 175.900 -0.001 0.000 1.094 33 Y CA -0.415 57.684 58.100 -0.002 0.000 1.126 33 Y CB 1.636 40.098 38.460 0.004 0.000 1.217 33 Y HN 0.806 nan 8.280 nan 0.000 0.462 34 S N 1.942 117.715 115.700 0.121 0.000 2.641 34 S HA 0.303 4.773 4.470 -0.000 0.000 0.261 34 S C -1.901 172.747 174.600 0.079 0.000 1.257 34 S CA -0.882 57.362 58.200 0.072 0.000 0.983 34 S CB 0.667 63.890 63.200 0.039 0.000 0.990 34 S HN 0.446 nan 8.310 nan 0.000 0.572 35 P HA -0.097 nan 4.420 nan 0.000 0.202 35 P C 0.189 177.513 177.300 0.040 0.000 1.149 35 P CA 1.136 64.260 63.100 0.039 0.000 0.931 35 P CB -0.101 31.615 31.700 0.026 0.000 0.762 36 E N 0.202 120.423 120.200 0.034 0.000 2.368 36 E HA 0.106 4.456 4.350 -0.000 0.000 0.283 36 E C -0.247 176.378 176.600 0.042 0.000 1.476 36 E CA 0.050 56.469 56.400 0.031 0.000 1.786 36 E CB -0.649 29.065 29.700 0.023 0.000 1.518 36 E HN 0.227 nan 8.360 nan 0.000 0.456 37 D N 1.776 122.214 120.400 0.063 0.000 2.419 37 D HA -0.010 4.630 4.640 -0.000 0.000 0.219 37 D C -1.034 175.366 176.300 0.166 0.000 1.349 37 D CA -0.426 53.628 54.000 0.090 0.000 0.964 37 D CB 0.598 41.443 40.800 0.075 0.000 1.463 37 D HN 0.188 nan 8.370 nan 0.000 0.573 38 N N 1.840 120.628 118.700 0.146 0.000 2.598 38 N HA 0.082 4.822 4.740 -0.000 0.000 0.309 38 N C -0.679 174.968 175.510 0.227 0.000 1.645 38 N CA -0.470 52.670 53.050 0.151 0.000 0.936 38 N CB 0.546 38.995 38.487 -0.062 0.000 1.323 38 N HN 0.228 nan 8.380 nan 0.000 0.497 39 S N -0.511 115.375 115.700 0.310 0.000 2.664 39 S HA 0.756 5.226 4.470 -0.000 0.000 0.304 39 S C -0.252 174.472 174.600 0.208 0.000 1.099 39 S CA -0.383 57.949 58.200 0.219 0.000 1.003 39 S CB 1.880 65.148 63.200 0.112 0.000 1.092 39 S HN 0.141 nan 8.310 nan 0.000 0.525 40 T N 1.819 116.449 114.554 0.128 0.000 2.893 40 T HA 0.496 4.846 4.350 -0.000 0.000 0.293 40 T C -1.276 173.346 174.700 -0.132 0.000 1.027 40 T CA -0.669 61.405 62.100 -0.043 0.000 0.988 40 T CB 1.673 70.526 68.868 -0.024 0.000 1.043 40 T HN 0.541 nan 8.240 nan 0.000 0.461 41 Q N 1.428 121.069 119.800 -0.266 0.000 2.325 41 Q HA 0.356 4.696 4.340 -0.000 0.000 0.262 41 Q C -1.642 174.125 176.000 -0.387 0.000 0.968 41 Q CA -0.409 55.253 55.803 -0.235 0.000 0.877 41 Q CB 1.275 29.951 28.738 -0.102 0.000 1.253 41 Q HN 0.695 nan 8.270 nan 0.000 0.448 42 W N 3.508 124.680 121.300 -0.214 0.000 2.520 42 W HA 0.510 5.170 4.660 0.000 0.000 0.323 42 W C -0.579 175.700 176.519 -0.400 0.000 1.062 42 W CA -0.459 56.769 57.345 -0.195 0.000 1.215 42 W CB 1.110 30.415 29.460 -0.258 0.000 1.340 42 W HN 0.460 nan 8.180 nan 0.000 0.516 43 F N 2.007 122.096 119.950 0.232 0.000 2.529 43 F HA 0.217 4.744 4.527 -0.000 0.000 0.320 43 F C 0.087 175.913 175.800 0.043 0.000 1.118 43 F CA -0.964 57.092 58.000 0.092 0.000 0.915 43 F CB 1.623 40.638 39.000 0.026 0.000 1.161 43 F HN 0.315 nan 8.300 nan 0.000 0.445 44 H N 5.240 124.285 119.070 -0.042 0.000 2.418 44 H HA 0.250 4.806 4.556 -0.000 0.000 0.238 44 H C -0.765 174.455 175.328 -0.180 0.000 1.403 44 H CA -0.641 55.192 56.048 -0.358 0.000 1.419 44 H CB -0.119 29.415 29.762 -0.379 0.000 1.463 44 H HN 0.750 nan 8.280 nan 0.000 0.515 45 N N 4.896 123.514 118.700 -0.137 0.000 2.573 45 N HA -0.182 4.558 4.740 -0.000 0.000 0.275 45 N C 0.099 175.567 175.510 -0.069 0.000 1.208 45 N CA 1.182 54.142 53.050 -0.151 0.000 0.688 45 N CB -0.616 37.696 38.487 -0.291 0.000 0.882 45 N HN 0.836 nan 8.380 nan 0.000 0.548 46 E N -3.077 117.145 120.200 0.037 0.000 4.625 46 E HA -0.223 4.127 4.350 -0.000 0.000 0.165 46 E C -0.074 176.640 176.600 0.190 0.000 1.173 46 E CA 1.932 58.383 56.400 0.086 0.000 2.452 46 E CB -1.513 28.189 29.700 0.003 0.000 1.745 46 E HN 0.657 nan 8.360 nan 0.000 0.486 47 S N 1.758 117.503 115.700 0.075 0.000 2.558 47 S HA 0.254 4.724 4.470 -0.000 0.000 0.288 47 S C 0.383 174.994 174.600 0.018 0.000 1.318 47 S CA -0.052 58.170 58.200 0.038 0.000 1.056 47 S CB 0.309 63.500 63.200 -0.016 0.000 0.853 47 S HN 0.159 nan 8.310 nan 0.000 0.505 48 L N 3.555 124.724 121.223 -0.090 0.000 2.296 48 L HA 0.531 4.871 4.340 -0.000 0.000 0.286 48 L C 0.070 176.841 176.870 -0.164 0.000 1.023 48 L CA -0.220 54.438 54.840 -0.303 0.000 0.812 48 L CB 0.627 42.487 42.059 -0.331 0.000 1.223 48 L HN 0.536 nan 8.230 nan 0.000 0.421 49 I N -0.583 119.885 120.570 -0.170 0.000 2.312 49 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 49 I C 1.072 177.166 176.117 -0.037 0.000 1.008 49 I CA -0.360 60.887 61.300 -0.088 0.000 1.226 49 I CB 1.360 39.235 38.000 -0.209 0.000 1.371 49 I HN 0.595 nan 8.210 nan 0.000 0.468 50 S N 3.679 119.382 115.700 0.005 0.000 2.401 50 S HA -0.267 4.203 4.470 -0.000 0.000 0.236 50 S C 1.216 175.867 174.600 0.085 0.000 1.058 50 S CA 1.864 60.084 58.200 0.035 0.000 1.151 50 S CB -0.433 62.795 63.200 0.046 0.000 1.049 50 S HN 0.895 nan 8.310 nan 0.000 0.432 51 S N 1.609 117.389 115.700 0.133 0.000 2.806 51 S HA -0.176 4.294 4.470 -0.000 0.000 0.334 51 S C 1.215 175.955 174.600 0.233 0.000 1.226 51 S CA 0.688 59.000 58.200 0.186 0.000 1.017 51 S CB 0.370 63.717 63.200 0.244 0.000 0.712 51 S HN 0.559 nan 8.310 nan 0.000 0.491 52 Q N 5.038 124.954 119.800 0.193 0.000 2.259 52 Q HA 0.381 4.721 4.340 -0.000 0.000 0.201 52 Q C 0.921 177.073 176.000 0.253 0.000 0.938 52 Q CA 0.594 56.508 55.803 0.185 0.000 0.872 52 Q CB -0.485 28.327 28.738 0.123 0.000 0.971 52 Q HN 0.859 nan 8.270 nan 0.000 0.494 53 A N 1.688 124.661 122.820 0.255 0.000 2.639 53 A HA 0.007 4.327 4.320 -0.000 0.000 0.229 53 A C 1.100 178.945 177.584 0.435 0.000 1.062 53 A CA 0.636 52.836 52.037 0.273 0.000 0.761 53 A CB -0.070 19.066 19.000 0.227 0.000 0.988 53 A HN 0.648 nan 8.150 nan 0.000 0.510 54 S N 0.181 116.099 115.700 0.363 0.000 2.650 54 S HA 0.263 4.733 4.470 -0.000 0.000 0.219 54 S C 0.461 175.418 174.600 0.594 0.000 0.960 54 S CA 0.512 58.978 58.200 0.443 0.000 0.925 54 S CB -0.203 63.209 63.200 0.354 0.000 0.775 54 S HN 0.637 nan 8.310 nan 0.000 0.525 55 S N 0.791 116.805 115.700 0.523 0.000 2.557 55 S HA 0.536 5.006 4.470 -0.000 0.000 0.291 55 S C -1.712 172.993 174.600 0.175 0.000 1.116 55 S CA -0.591 57.834 58.200 0.373 0.000 0.992 55 S CB 1.103 64.426 63.200 0.204 0.000 1.028 55 S HN 0.449 nan 8.310 nan 0.000 0.484 56 Y N 3.376 123.452 120.300 -0.374 0.000 2.341 56 Y HA 0.669 5.219 4.550 -0.000 0.000 0.337 56 Y C -1.324 174.429 175.900 -0.245 0.000 1.014 56 Y CA -1.505 56.231 58.100 -0.608 0.000 1.111 56 Y CB 0.718 38.367 38.460 -1.350 0.000 1.194 56 Y HN 0.599 nan 8.280 nan 0.000 0.462 57 F N 7.209 126.718 119.950 -0.735 0.000 2.467 57 F HA 0.612 5.139 4.527 -0.000 0.000 0.336 57 F C -1.269 174.137 175.800 -0.657 0.000 1.123 57 F CA -1.404 56.268 58.000 -0.547 0.000 0.964 57 F CB 0.842 39.665 39.000 -0.294 0.000 1.136 57 F HN 0.358 nan 8.300 nan 0.000 0.447 58 I N 6.479 126.262 120.570 -1.312 0.000 2.371 58 I HA 0.174 4.344 4.170 -0.000 0.000 0.282 58 I C 0.240 175.569 176.117 -1.314 0.000 1.031 58 I CA -0.425 60.272 61.300 -1.007 0.000 1.180 58 I CB 1.225 38.861 38.000 -0.607 0.000 1.336 58 I HN 0.586 nan 8.210 nan 0.000 0.467 59 D N 5.143 124.879 120.400 -1.108 0.000 2.077 59 D HA -0.031 4.609 4.640 -0.000 0.000 0.193 59 D C 0.779 176.908 176.300 -0.285 0.000 0.989 59 D CA 1.366 55.014 54.000 -0.588 0.000 0.831 59 D CB 0.429 41.210 40.800 -0.032 0.000 0.979 59 D HN 0.580 nan 8.370 nan 0.000 0.449 60 A N -0.412 122.291 122.820 -0.195 0.000 2.363 60 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 60 A C -0.374 177.152 177.584 -0.097 0.000 1.237 60 A CA -0.280 51.701 52.037 -0.094 0.000 0.773 60 A CB 1.165 20.147 19.000 -0.031 0.000 1.153 60 A HN 0.295 nan 8.150 nan 0.000 0.473 61 A N 2.351 125.121 122.820 -0.084 0.000 2.407 61 A HA 0.670 4.990 4.320 -0.000 0.000 0.248 61 A C 0.843 178.427 177.584 -0.001 0.000 1.082 61 A CA 0.618 52.619 52.037 -0.060 0.000 0.785 61 A CB 0.020 18.992 19.000 -0.047 0.000 1.020 61 A HN 1.663 nan 8.150 nan 0.000 0.489 62 T N -2.081 112.474 114.554 0.002 0.000 2.910 62 T HA 0.459 4.808 4.350 -0.000 0.000 0.287 62 T C 0.863 175.575 174.700 0.021 0.000 1.050 62 T CA 0.061 62.172 62.100 0.017 0.000 1.011 62 T CB 0.768 69.646 68.868 0.018 0.000 1.195 62 T HN 1.514 nan 8.240 nan 0.000 0.540 63 V N -0.285 119.639 119.914 0.016 0.000 3.305 63 V HA 0.054 4.174 4.120 -0.000 0.000 0.269 63 V C 1.668 177.790 176.094 0.046 0.000 1.157 63 V CA 0.980 63.288 62.300 0.013 0.000 1.157 63 V CB -1.260 30.561 31.823 -0.004 0.000 0.772 63 V HN 0.765 nan 8.190 nan 0.000 0.498 64 N N 1.044 119.782 118.700 0.064 0.000 2.457 64 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 64 N C 1.218 176.846 175.510 0.197 0.000 1.050 64 N CA 1.318 54.435 53.050 0.112 0.000 0.906 64 N CB -0.107 38.435 38.487 0.093 0.000 0.968 64 N HN 0.623 nan 8.380 nan 0.000 0.445 65 D N 0.658 121.135 120.400 0.129 0.000 2.317 65 D HA 0.024 4.664 4.640 -0.000 0.000 0.211 65 D C 0.310 176.750 176.300 0.232 0.000 0.966 65 D CA 0.255 54.322 54.000 0.110 0.000 0.876 65 D CB 0.278 41.099 40.800 0.035 0.000 0.927 65 D HN 0.027 nan 8.370 nan 0.000 0.519 66 S N -0.078 115.749 115.700 0.211 0.000 2.563 66 S HA 0.387 4.857 4.470 -0.000 0.000 0.269 66 S C 0.876 175.692 174.600 0.361 0.000 1.364 66 S CA 0.430 58.762 58.200 0.219 0.000 1.010 66 S CB 1.176 64.434 63.200 0.097 0.000 0.877 66 S HN 0.506 nan 8.310 nan 0.000 0.549 67 G N 1.019 109.994 108.800 0.292 0.000 2.331 67 G HA2 0.046 4.006 3.960 -0.000 0.000 0.402 67 G HA3 0.046 4.006 3.960 -0.000 0.000 0.402 67 G C -1.841 173.201 174.900 0.236 0.000 1.275 67 G CA -1.008 44.224 45.100 0.221 0.000 1.003 67 G HN 0.610 nan 8.290 nan 0.000 0.500 68 E N -0.383 119.872 120.200 0.093 0.000 2.216 68 E HA 0.559 4.909 4.350 -0.000 0.000 0.279 68 E C -1.330 175.299 176.600 0.048 0.000 0.997 68 E CA -0.317 56.154 56.400 0.117 0.000 0.817 68 E CB 1.604 31.328 29.700 0.040 0.000 1.096 68 E HN 0.384 nan 8.360 nan 0.000 0.393 69 Y N 1.228 121.643 120.300 0.193 0.000 2.409 69 Y HA 0.417 4.967 4.550 -0.000 0.000 0.343 69 Y C 0.169 176.212 175.900 0.240 0.000 0.973 69 Y CA -0.794 57.460 58.100 0.257 0.000 1.064 69 Y CB 1.685 40.301 38.460 0.260 0.000 1.207 69 Y HN 0.250 nan 8.280 nan 0.000 0.452 70 R N 1.980 122.726 120.500 0.410 0.000 2.744 70 R HA 0.819 5.159 4.340 -0.000 0.000 0.279 70 R C -1.403 175.029 176.300 0.221 0.000 0.977 70 R CA -0.800 55.443 56.100 0.238 0.000 0.906 70 R CB 1.983 32.329 30.300 0.076 0.000 1.197 70 R HN 0.856 nan 8.270 nan 0.000 0.463 71 c N -0.271 118.253 118.600 -0.126 0.000 2.994 71 c HA 0.788 5.358 4.570 -0.000 0.000 0.304 71 c C -0.669 173.209 174.090 -0.353 0.000 1.273 71 c CA -0.503 55.463 56.329 -0.606 0.000 1.537 71 c CB 2.077 43.657 42.510 -1.551 0.000 2.001 71 c HN 0.986 nan 8.230 nan 0.000 0.471 72 Q N 0.231 119.815 119.800 -0.361 0.000 2.685 72 Q HA 0.681 5.021 4.340 -0.000 0.000 0.301 72 Q C -0.510 175.333 176.000 -0.262 0.000 0.924 72 Q CA 0.038 55.700 55.803 -0.235 0.000 0.755 72 Q CB 2.413 31.094 28.738 -0.095 0.000 1.470 72 Q HN 1.103 nan 8.270 nan 0.000 0.434 73 T N -2.044 112.364 114.554 -0.244 0.000 2.544 73 T HA 0.373 4.723 4.350 -0.000 0.000 0.231 73 T C 0.196 174.799 174.700 -0.163 0.000 0.794 73 T CA 0.365 62.303 62.100 -0.270 0.000 1.261 73 T CB -0.046 68.510 68.868 -0.519 0.000 1.525 73 T HN 0.791 nan 8.240 nan 0.000 0.477 74 N N -0.592 118.017 118.700 -0.152 0.000 2.210 74 N HA 0.275 5.015 4.740 -0.000 0.000 0.203 74 N C 1.071 176.531 175.510 -0.085 0.000 1.175 74 N CA -0.092 52.906 53.050 -0.086 0.000 0.894 74 N CB 0.035 38.494 38.487 -0.047 0.000 1.041 74 N HN 0.504 nan 8.380 nan 0.000 0.506 75 L N 0.159 121.309 121.223 -0.121 0.000 2.766 75 L HA 0.375 4.715 4.340 -0.000 0.000 0.242 75 L C -0.182 176.624 176.870 -0.107 0.000 1.136 75 L CA -0.235 54.548 54.840 -0.094 0.000 0.933 75 L CB 0.186 42.197 42.059 -0.079 0.000 1.241 75 L HN 0.224 nan 8.230 nan 0.000 0.522 76 S N -0.678 114.937 115.700 -0.141 0.000 2.500 76 S HA 0.503 4.973 4.470 -0.000 0.000 0.301 76 S C -0.005 174.526 174.600 -0.115 0.000 1.092 76 S CA -0.593 57.528 58.200 -0.132 0.000 1.030 76 S CB 1.783 64.876 63.200 -0.179 0.000 1.031 76 S HN 0.161 nan 8.310 nan 0.000 0.483 77 T N 1.022 115.519 114.554 -0.095 0.000 2.910 77 T HA 0.444 4.794 4.350 -0.000 0.000 0.293 77 T C 0.225 174.863 174.700 -0.104 0.000 1.015 77 T CA -0.802 61.245 62.100 -0.089 0.000 1.094 77 T CB 0.369 69.192 68.868 -0.074 0.000 0.968 77 T HN 0.744 nan 8.240 nan 0.000 0.521 78 L N 3.912 125.069 121.223 -0.110 0.000 2.653 78 L HA 0.132 4.472 4.340 -0.000 0.000 0.288 78 L C 0.839 177.633 176.870 -0.126 0.000 1.243 78 L CA 0.773 55.534 54.840 -0.132 0.000 0.906 78 L CB -0.192 41.757 42.059 -0.184 0.000 1.154 78 L HN 1.037 nan 8.230 nan 0.000 0.498 79 S N 3.485 119.111 115.700 -0.124 0.000 2.576 79 S HA 0.257 4.727 4.470 -0.000 0.000 0.276 79 S C -0.043 174.504 174.600 -0.089 0.000 1.339 79 S CA -0.940 57.194 58.200 -0.109 0.000 1.039 79 S CB 0.583 63.714 63.200 -0.114 0.000 0.902 79 S HN 0.668 nan 8.310 nan 0.000 0.516 80 D N 3.171 123.525 120.400 -0.077 0.000 2.361 80 D HA 0.272 4.912 4.640 -0.000 0.000 0.239 80 D C -1.881 174.403 176.300 -0.026 0.000 1.200 80 D CA -0.818 53.148 54.000 -0.058 0.000 0.915 80 D CB 0.157 40.927 40.800 -0.051 0.000 1.170 80 D HN 0.461 nan 8.370 nan 0.000 0.444 81 P HA 0.088 nan 4.420 nan 0.000 0.273 81 P C -0.651 176.694 177.300 0.075 0.000 1.250 81 P CA -0.324 62.806 63.100 0.050 0.000 0.793 81 P CB 0.810 32.526 31.700 0.028 0.000 1.011 82 V N 2.073 122.081 119.914 0.157 0.000 2.447 82 V HA 0.128 4.248 4.120 -0.000 0.000 0.292 82 V C 0.158 176.379 176.094 0.211 0.000 1.021 82 V CA -0.664 61.732 62.300 0.160 0.000 0.850 82 V CB 1.365 33.305 31.823 0.195 0.000 1.005 82 V HN 0.456 nan 8.190 nan 0.000 0.426 83 Q N 4.332 124.196 119.800 0.106 0.000 2.297 83 Q HA 0.402 4.742 4.340 -0.000 0.000 0.267 83 Q C -0.665 175.431 176.000 0.161 0.000 1.006 83 Q CA -0.341 55.526 55.803 0.106 0.000 0.896 83 Q CB 2.019 30.746 28.738 -0.017 0.000 1.186 83 Q HN 0.580 nan 8.270 nan 0.000 0.392 84 L N 2.391 123.766 121.223 0.255 0.000 2.342 84 L HA 0.322 4.662 4.340 -0.000 0.000 0.276 84 L C -0.652 176.335 176.870 0.195 0.000 0.997 84 L CA -0.097 54.892 54.840 0.247 0.000 0.838 84 L CB 1.406 43.600 42.059 0.225 0.000 1.224 84 L HN 0.490 nan 8.230 nan 0.000 0.416 85 E N 3.939 124.245 120.200 0.178 0.000 2.167 85 E HA 0.434 4.784 4.350 -0.000 0.000 0.284 85 E C -1.129 175.380 176.600 -0.152 0.000 1.016 85 E CA -0.527 55.877 56.400 0.006 0.000 0.817 85 E CB 1.803 31.555 29.700 0.086 0.000 1.080 85 E HN 0.415 nan 8.360 nan 0.000 0.397 86 V N 5.444 125.222 119.914 -0.227 0.000 2.357 86 V HA 0.198 4.318 4.120 -0.000 0.000 0.284 86 V C -0.119 175.802 176.094 -0.288 0.000 1.018 86 V CA -0.761 61.441 62.300 -0.163 0.000 0.841 86 V CB 0.731 32.537 31.823 -0.027 0.000 0.991 86 V HN 0.663 nan 8.190 nan 0.000 0.437 87 H N 4.416 123.533 119.070 0.078 0.000 2.544 87 H HA 0.637 5.193 4.556 -0.000 0.000 0.342 87 H C -0.583 174.737 175.328 -0.013 0.000 1.185 87 H CA -0.635 55.436 56.048 0.037 0.000 1.264 87 H CB 2.484 32.277 29.762 0.051 0.000 1.607 87 H HN 0.424 nan 8.280 nan 0.000 0.550 88 I N 0.365 120.977 120.570 0.070 0.000 2.474 88 I HA 0.514 4.683 4.170 -0.000 0.000 0.294 88 I C 0.470 176.489 176.117 -0.162 0.000 1.005 88 I CA -0.311 60.931 61.300 -0.096 0.000 1.113 88 I CB 2.009 39.932 38.000 -0.128 0.000 1.289 88 I HN 0.808 nan 8.210 nan 0.000 0.436 89 G N 3.931 112.521 108.800 -0.350 0.000 2.361 89 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.331 89 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.331 89 G C -0.802 173.882 174.900 -0.361 0.000 1.324 89 G CA -0.763 44.121 45.100 -0.360 0.000 0.984 89 G HN 0.695 nan 8.290 nan 0.000 0.586 90 W N -0.194 121.021 121.300 -0.142 0.000 2.408 90 W HA 0.375 5.035 4.660 -0.000 0.000 0.311 90 W C 1.517 178.029 176.519 -0.012 0.000 1.190 90 W CA 0.560 57.884 57.345 -0.034 0.000 1.321 90 W CB 0.009 29.462 29.460 -0.013 0.000 1.143 90 W HN 0.362 nan 8.180 nan 0.000 0.501 91 L N 0.189 121.535 121.223 0.206 0.000 2.304 91 L HA 0.657 4.997 4.340 -0.000 0.000 0.268 91 L C -1.043 175.862 176.870 0.059 0.000 1.010 91 L CA -1.436 53.467 54.840 0.103 0.000 0.813 91 L CB 1.552 43.667 42.059 0.093 0.000 1.315 91 L HN -0.267 nan 8.230 nan 0.000 0.445 92 L N 1.861 123.120 121.223 0.060 0.000 2.676 92 L HA 0.431 4.771 4.340 -0.000 0.000 0.262 92 L C -1.581 175.347 176.870 0.097 0.000 0.932 92 L CA -0.229 54.651 54.840 0.065 0.000 0.932 92 L CB 1.752 43.880 42.059 0.116 0.000 1.355 92 L HN 0.392 nan 8.230 nan 0.000 0.421 93 L N 4.345 125.638 121.223 0.115 0.000 2.331 93 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 93 L C -0.338 176.699 176.870 0.278 0.000 1.106 93 L CA 0.744 55.711 54.840 0.211 0.000 0.824 93 L CB 0.933 43.152 42.059 0.266 0.000 1.142 93 L HN 0.797 nan 8.230 nan 0.000 0.443 94 Q N 3.665 123.524 119.800 0.097 0.000 2.399 94 Q HA 0.945 5.285 4.340 -0.000 0.000 0.276 94 Q C -1.300 174.488 176.000 -0.352 0.000 1.098 94 Q CA -0.940 54.731 55.803 -0.220 0.000 0.827 94 Q CB 2.264 30.410 28.738 -0.988 0.000 1.386 94 Q HN 0.870 nan 8.270 nan 0.000 0.443 95 A N 0.759 123.299 122.820 -0.467 0.000 2.569 95 A HA 0.432 4.752 4.320 -0.000 0.000 0.292 95 A C -2.517 174.965 177.584 -0.170 0.000 1.032 95 A CA -0.908 50.912 52.037 -0.361 0.000 0.669 95 A CB 0.615 18.903 19.000 -1.186 0.000 1.290 95 A HN 0.545 nan 8.150 nan 0.000 0.422 96 P HA 0.020 nan 4.420 nan 0.000 0.222 96 P C 0.226 177.418 177.300 -0.180 0.000 1.153 96 P CA 1.013 64.020 63.100 -0.156 0.000 0.798 96 P CB 0.145 31.745 31.700 -0.168 0.000 0.796 97 R N -2.488 117.798 120.500 -0.356 0.000 2.728 97 R HA 0.233 4.573 4.340 -0.000 0.000 0.259 97 R C -1.528 174.580 176.300 -0.320 0.000 1.057 97 R CA -0.859 55.085 56.100 -0.261 0.000 0.908 97 R CB -0.412 29.825 30.300 -0.105 0.000 1.259 97 R HN -0.188 nan 8.270 nan 0.000 0.472 98 W N 1.600 123.086 121.300 0.310 0.000 3.102 98 W HA 0.379 5.039 4.660 -0.000 0.000 0.401 98 W C -0.218 176.566 176.519 0.442 0.000 1.070 98 W CA -0.462 57.163 57.345 0.467 0.000 1.921 98 W CB 0.754 30.392 29.460 0.297 0.000 1.118 98 W HN 0.136 nan 8.180 nan 0.000 0.647 99 V N 2.335 122.450 119.914 0.335 0.000 2.270 99 V HA 0.239 4.359 4.120 -0.000 0.000 0.263 99 V C -0.838 175.282 176.094 0.043 0.000 1.066 99 V CA -0.437 61.995 62.300 0.220 0.000 0.857 99 V CB -0.635 31.255 31.823 0.110 0.000 1.099 99 V HN -0.157 nan 8.190 nan 0.000 0.476 100 F N 3.303 123.315 119.950 0.104 0.000 2.388 100 F HA 0.505 5.032 4.527 -0.000 0.000 0.358 100 F C 0.740 176.578 175.800 0.065 0.000 1.122 100 F CA -0.919 57.123 58.000 0.071 0.000 1.056 100 F CB 1.309 40.349 39.000 0.068 0.000 1.155 100 F HN 0.267 nan 8.300 nan 0.000 0.461 101 K N 3.044 123.531 120.400 0.144 0.000 2.218 101 K HA 0.130 4.450 4.320 -0.000 0.000 0.276 101 K C 1.047 177.719 176.600 0.120 0.000 1.022 101 K CA -0.400 55.952 56.287 0.108 0.000 0.946 101 K CB 0.943 33.474 32.500 0.053 0.000 1.000 101 K HN 0.693 nan 8.250 nan 0.000 0.468 102 E N 1.125 121.384 120.200 0.099 0.000 2.628 102 E HA -0.341 4.008 4.350 -0.000 0.000 0.255 102 E C 0.326 176.976 176.600 0.083 0.000 1.118 102 E CA 1.827 58.277 56.400 0.084 0.000 1.303 102 E CB -0.076 29.660 29.700 0.059 0.000 1.142 102 E HN 0.615 nan 8.360 nan 0.000 0.450 103 E N 0.656 120.901 120.200 0.076 0.000 2.248 103 E HA 0.371 4.721 4.350 -0.000 0.000 0.267 103 E C -1.529 175.119 176.600 0.081 0.000 0.877 103 E CA -0.481 55.959 56.400 0.066 0.000 0.759 103 E CB 1.819 31.542 29.700 0.039 0.000 1.182 103 E HN 0.030 nan 8.360 nan 0.000 0.418 104 D N 3.708 124.169 120.400 0.102 0.000 2.540 104 D HA 0.082 4.722 4.640 -0.000 0.000 0.201 104 D C -2.897 173.519 176.300 0.193 0.000 0.980 104 D CA -0.555 53.518 54.000 0.120 0.000 0.896 104 D CB 1.155 42.031 40.800 0.128 0.000 3.727 104 D HN 0.186 nan 8.370 nan 0.000 0.466 105 P HA 0.315 nan 4.420 nan 0.000 0.271 105 P C -0.324 177.158 177.300 0.302 0.000 1.216 105 P CA -0.162 62.990 63.100 0.088 0.000 0.776 105 P CB 0.778 32.459 31.700 -0.032 0.000 0.881 106 I N 2.811 123.475 120.570 0.157 0.000 2.392 106 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 106 I C 0.375 176.600 176.117 0.180 0.000 0.985 106 I CA -0.560 60.837 61.300 0.162 0.000 1.221 106 I CB 1.047 38.874 38.000 -0.288 0.000 1.366 106 I HN 0.492 nan 8.210 nan 0.000 0.467 107 H N 6.493 125.648 119.070 0.143 0.000 2.953 107 H HA 0.511 5.067 4.556 -0.000 0.000 0.290 107 H C -1.560 173.788 175.328 0.033 0.000 1.113 107 H CA -0.467 55.651 56.048 0.117 0.000 1.454 107 H CB 0.736 30.595 29.762 0.161 0.000 1.525 107 H HN 0.409 nan 8.280 nan 0.000 0.505 108 L N 5.295 126.437 121.223 -0.134 0.000 2.298 108 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 108 L C 0.075 176.828 176.870 -0.194 0.000 1.013 108 L CA -0.726 54.047 54.840 -0.112 0.000 0.824 108 L CB 1.574 43.572 42.059 -0.102 0.000 1.221 108 L HN 0.489 nan 8.230 nan 0.000 0.418 109 R N 2.530 122.977 120.500 -0.089 0.000 2.474 109 R HA 0.381 4.721 4.340 -0.000 0.000 0.295 109 R C -0.701 175.653 176.300 0.091 0.000 0.980 109 R CA -0.478 55.601 56.100 -0.035 0.000 0.934 109 R CB 1.768 32.003 30.300 -0.108 0.000 1.101 109 R HN 0.753 nan 8.270 nan 0.000 0.469 110 c N 5.809 124.526 118.600 0.196 0.000 2.328 110 c HA 0.290 4.860 4.570 -0.000 0.000 0.446 110 c C -0.149 173.989 174.090 0.080 0.000 1.090 110 c CA -0.596 55.816 56.329 0.137 0.000 1.510 110 c CB -1.914 40.567 42.510 -0.049 0.000 1.543 110 c HN 0.882 nan 8.230 nan 0.000 0.533 111 H N 2.774 121.823 119.070 -0.035 0.000 3.034 111 H HA 0.341 4.897 4.556 -0.000 0.000 0.324 111 H C 0.493 175.859 175.328 0.064 0.000 1.015 111 H CA 1.308 57.346 56.048 -0.017 0.000 1.429 111 H CB 0.843 30.556 29.762 -0.081 0.000 1.429 111 H HN 0.727 nan 8.280 nan 0.000 0.585 112 S N 3.870 119.326 115.700 -0.406 0.000 2.532 112 S HA 0.196 4.666 4.470 -0.000 0.000 0.301 112 S C -0.840 173.584 174.600 -0.293 0.000 1.083 112 S CA -1.095 56.978 58.200 -0.211 0.000 1.025 112 S CB 0.726 63.938 63.200 0.019 0.000 1.056 112 S HN 0.744 nan 8.310 nan 0.000 0.494 113 W N 3.664 124.865 121.300 -0.166 0.000 2.476 113 W HA 0.142 4.802 4.660 -0.000 0.000 0.338 113 W C 0.693 177.216 176.519 0.007 0.000 1.328 113 W CA 0.461 57.753 57.345 -0.089 0.000 1.300 113 W CB -0.672 28.745 29.460 -0.072 0.000 1.252 113 W HN 0.977 nan 8.180 nan 0.000 0.568 114 K N 4.660 124.892 120.400 -0.280 0.000 3.069 114 K HA -0.399 3.921 4.320 -0.000 0.000 0.267 114 K C 0.375 176.925 176.600 -0.083 0.000 1.082 114 K CA 1.068 57.172 56.287 -0.305 0.000 0.782 114 K CB -1.746 30.362 32.500 -0.653 0.000 1.230 114 K HN 0.905 nan 8.250 nan 0.000 0.488 115 N N -0.661 118.061 118.700 0.036 0.000 2.678 115 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 115 N C -0.314 175.222 175.510 0.043 0.000 1.119 115 N CA 1.020 54.119 53.050 0.082 0.000 0.718 115 N CB -0.735 37.815 38.487 0.105 0.000 1.060 115 N HN 0.333 nan 8.380 nan 0.000 0.552 116 T N 0.827 115.410 114.554 0.048 0.000 2.939 116 T HA 0.166 4.516 4.350 -0.000 0.000 0.319 116 T C 0.912 175.659 174.700 0.079 0.000 1.082 116 T CA 0.327 62.478 62.100 0.084 0.000 1.133 116 T CB 0.594 69.584 68.868 0.203 0.000 1.019 116 T HN 0.339 nan 8.240 nan 0.000 0.548 117 A N 3.168 126.044 122.820 0.093 0.000 2.505 117 A HA 0.376 4.696 4.320 -0.000 0.000 0.271 117 A C -0.101 177.570 177.584 0.146 0.000 1.112 117 A CA -0.273 51.837 52.037 0.121 0.000 0.781 117 A CB -0.477 18.688 19.000 0.275 0.000 1.059 117 A HN 0.635 nan 8.150 nan 0.000 0.508 118 L N 3.963 125.180 121.223 -0.011 0.000 2.295 118 L HA 0.694 5.034 4.340 -0.000 0.000 0.285 118 L C -0.418 176.355 176.870 -0.161 0.000 1.035 118 L CA 0.007 54.847 54.840 -0.001 0.000 0.806 118 L CB 1.090 43.124 42.059 -0.041 0.000 1.214 118 L HN 0.787 nan 8.230 nan 0.000 0.426 119 H N 2.512 121.583 119.070 0.003 0.000 2.855 119 H HA 0.516 5.073 4.556 0.000 0.000 0.363 119 H C -0.550 174.755 175.328 -0.039 0.000 1.185 119 H CA -0.891 55.154 56.048 -0.006 0.000 1.174 119 H CB 1.055 30.821 29.762 0.007 0.000 1.857 119 H HN 0.475 nan 8.280 nan 0.000 0.565 120 K N 0.033 120.468 120.400 0.059 0.000 3.177 120 K HA -0.149 4.171 4.320 -0.000 0.000 0.266 120 K C -0.696 175.915 176.600 0.019 0.000 0.937 120 K CA 0.194 56.532 56.287 0.085 0.000 0.702 120 K CB -1.646 31.003 32.500 0.250 0.000 1.365 120 K HN 0.184 nan 8.250 nan 0.000 0.466 121 V N 0.901 120.730 119.914 -0.142 0.000 2.811 121 V HA 0.181 4.301 4.120 -0.000 0.000 0.302 121 V C 0.945 176.957 176.094 -0.136 0.000 1.063 121 V CA 0.415 62.613 62.300 -0.170 0.000 1.088 121 V CB 1.452 33.115 31.823 -0.266 0.000 0.982 121 V HN 0.495 nan 8.190 nan 0.000 0.485 122 T N 1.078 115.524 114.554 -0.181 0.000 3.172 122 T HA 0.545 4.894 4.350 -0.000 0.000 0.320 122 T C -1.199 173.325 174.700 -0.293 0.000 1.085 122 T CA -0.627 61.419 62.100 -0.089 0.000 1.052 122 T CB 0.536 69.431 68.868 0.045 0.000 1.107 122 T HN 0.298 nan 8.240 nan 0.000 0.458 123 Y N 2.095 122.326 120.300 -0.115 0.000 2.313 123 Y HA 0.631 5.181 4.550 0.000 0.000 0.332 123 Y C 0.004 175.688 175.900 -0.359 0.000 1.071 123 Y CA -0.987 56.950 58.100 -0.272 0.000 1.169 123 Y CB 1.002 39.192 38.460 -0.450 0.000 1.192 123 Y HN 0.526 nan 8.280 nan 0.000 0.487 124 L N 2.863 123.852 121.223 -0.390 0.000 2.333 124 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 124 L C -0.534 175.994 176.870 -0.570 0.000 1.010 124 L CA -0.772 53.748 54.840 -0.534 0.000 0.818 124 L CB 1.909 43.439 42.059 -0.883 0.000 1.306 124 L HN 0.572 nan 8.230 nan 0.000 0.430 125 Q N 2.814 122.280 119.800 -0.558 0.000 2.533 125 Q HA 0.392 4.732 4.340 -0.000 0.000 0.251 125 Q C -1.203 174.538 176.000 -0.431 0.000 0.966 125 Q CA -0.293 55.033 55.803 -0.795 0.000 0.714 125 Q CB 0.391 28.537 28.738 -0.988 0.000 1.284 125 Q HN 0.746 nan 8.270 nan 0.000 0.478 126 N N 3.013 121.534 118.700 -0.298 0.000 2.765 126 N HA -0.196 4.544 4.740 -0.000 0.000 0.254 126 N C 0.404 175.859 175.510 -0.092 0.000 1.094 126 N CA 0.145 53.113 53.050 -0.136 0.000 0.680 126 N CB -1.115 37.295 38.487 -0.128 0.000 0.902 126 N HN 1.056 nan 8.380 nan 0.000 0.557 127 G N -0.308 108.462 108.800 -0.051 0.000 2.200 127 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.268 127 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.268 127 G C -0.180 174.676 174.900 -0.073 0.000 0.986 127 G CA 0.973 46.065 45.100 -0.013 0.000 0.677 127 G HN 0.410 nan 8.290 nan 0.000 0.532 128 K N 1.283 121.600 120.400 -0.139 0.000 2.483 128 K HA 0.373 4.693 4.320 -0.000 0.000 0.256 128 K C -0.965 175.533 176.600 -0.170 0.000 0.961 128 K CA -0.853 55.358 56.287 -0.126 0.000 0.873 128 K CB 1.419 33.855 32.500 -0.107 0.000 1.107 128 K HN 0.168 nan 8.250 nan 0.000 0.432 129 D N 2.889 123.210 120.400 -0.131 0.000 2.359 129 D HA 0.020 4.660 4.640 -0.000 0.000 0.273 129 D C 1.285 177.544 176.300 -0.070 0.000 1.362 129 D CA -0.026 53.902 54.000 -0.120 0.000 1.010 129 D CB 0.580 41.346 40.800 -0.057 0.000 1.090 129 D HN 0.128 nan 8.370 nan 0.000 0.521 130 R N 1.915 122.350 120.500 -0.107 0.000 2.091 130 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 130 R C 0.114 176.468 176.300 0.091 0.000 1.136 130 R CA 1.324 57.404 56.100 -0.033 0.000 0.959 130 R CB 0.171 30.392 30.300 -0.132 0.000 0.856 130 R HN 0.432 nan 8.270 nan 0.000 0.437 131 K N -1.845 118.633 120.400 0.130 0.000 2.556 131 K HA 0.201 4.521 4.320 -0.000 0.000 0.274 131 K C -1.755 175.041 176.600 0.327 0.000 0.966 131 K CA -0.737 55.712 56.287 0.270 0.000 0.865 131 K CB 2.216 35.030 32.500 0.524 0.000 1.444 131 K HN -0.159 nan 8.250 nan 0.000 0.433 132 Y N 1.257 121.591 120.300 0.058 0.000 2.485 132 Y HA 0.660 5.210 4.550 -0.000 0.000 0.345 132 Y C -1.767 174.072 175.900 -0.102 0.000 0.998 132 Y CA -0.949 57.174 58.100 0.037 0.000 1.059 132 Y CB 1.122 39.523 38.460 -0.097 0.000 1.234 132 Y HN 0.473 nan 8.280 nan 0.000 0.461 133 F N 4.142 123.483 119.950 -1.015 0.000 2.581 133 F HA 0.311 4.838 4.527 -0.000 0.000 0.311 133 F C 0.623 175.824 175.800 -0.997 0.000 1.113 133 F CA -0.809 56.766 58.000 -0.708 0.000 0.935 133 F CB 1.647 40.496 39.000 -0.251 0.000 1.232 133 F HN 0.711 nan 8.300 nan 0.000 0.445 134 H N 0.222 119.028 119.070 -0.441 0.000 2.352 134 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 134 H C 0.268 175.360 175.328 -0.393 0.000 1.097 134 H CA 1.747 57.590 56.048 -0.341 0.000 1.311 134 H CB 0.211 29.877 29.762 -0.160 0.000 1.377 134 H HN 0.333 nan 8.280 nan 0.000 0.504 135 H N -0.778 118.331 119.070 0.064 0.000 2.771 135 H HA 0.143 4.699 4.556 -0.000 0.000 0.367 135 H C -0.325 174.938 175.328 -0.109 0.000 1.172 135 H CA -1.009 54.987 56.048 -0.087 0.000 1.186 135 H CB 1.068 30.784 29.762 -0.076 0.000 1.790 135 H HN 0.168 nan 8.280 nan 0.000 0.556 136 N N 0.563 119.225 118.700 -0.063 0.000 2.492 136 N HA 0.030 4.769 4.740 -0.000 0.000 0.262 136 N C -0.347 175.111 175.510 -0.088 0.000 1.202 136 N CA 0.431 53.413 53.050 -0.112 0.000 0.926 136 N CB 0.532 38.949 38.487 -0.117 0.000 1.078 136 N HN 0.721 nan 8.380 nan 0.000 0.454 137 S N 1.629 117.221 115.700 -0.181 0.000 3.576 137 S HA 0.535 5.005 4.470 -0.000 0.000 0.321 137 S C -1.490 172.982 174.600 -0.214 0.000 1.174 137 S CA -0.797 57.294 58.200 -0.181 0.000 1.102 137 S CB 0.770 63.859 63.200 -0.184 0.000 1.467 137 S HN 0.424 nan 8.310 nan 0.000 0.701 138 D N -0.008 120.214 120.400 -0.298 0.000 2.477 138 D HA 0.688 5.328 4.640 -0.000 0.000 0.234 138 D C -1.786 174.256 176.300 -0.430 0.000 1.048 138 D CA -0.351 53.461 54.000 -0.313 0.000 0.959 138 D CB 1.429 42.005 40.800 -0.372 0.000 1.408 138 D HN 0.406 nan 8.370 nan 0.000 0.496 139 F N 1.068 120.576 119.950 -0.738 0.000 2.426 139 F HA 0.367 4.894 4.527 -0.000 0.000 0.348 139 F C -0.512 175.097 175.800 -0.317 0.000 1.124 139 F CA -0.306 57.335 58.000 -0.598 0.000 1.008 139 F CB 0.812 39.118 39.000 -1.156 0.000 1.139 139 F HN 0.242 nan 8.300 nan 0.000 0.452 140 H N 5.840 124.417 119.070 -0.821 0.000 2.616 140 H HA 0.770 5.326 4.556 -0.000 0.000 0.353 140 H C -0.911 173.973 175.328 -0.740 0.000 1.170 140 H CA -1.032 54.645 56.048 -0.619 0.000 1.212 140 H CB 1.878 31.462 29.762 -0.296 0.000 1.653 140 H HN 0.576 nan 8.280 nan 0.000 0.537 141 I N 2.822 123.144 120.570 -0.414 0.000 2.753 141 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 141 I C -2.402 173.570 176.117 -0.243 0.000 1.425 141 I CA -1.685 59.416 61.300 -0.331 0.000 1.039 141 I CB 2.748 40.575 38.000 -0.289 0.000 1.349 141 I HN 0.428 nan 8.210 nan 0.000 0.430 142 P HA 0.191 nan 4.420 nan 0.000 0.258 142 P C -0.444 176.836 177.300 -0.033 0.000 1.251 142 P CA 0.171 63.203 63.100 -0.113 0.000 0.694 142 P CB 0.286 31.931 31.700 -0.092 0.000 1.439 143 K N -0.235 120.158 120.400 -0.012 0.000 2.187 143 K HA 0.420 4.740 4.320 -0.000 0.000 0.247 143 K C 0.621 177.243 176.600 0.037 0.000 1.019 143 K CA -0.470 55.832 56.287 0.025 0.000 0.893 143 K CB -0.077 32.435 32.500 0.019 0.000 1.025 143 K HN 0.205 nan 8.250 nan 0.000 0.500 144 A N 0.378 123.238 122.820 0.067 0.000 2.311 144 A HA 0.124 4.444 4.320 -0.000 0.000 0.272 144 A C 0.797 178.410 177.584 0.049 0.000 1.438 144 A CA 0.837 52.914 52.037 0.066 0.000 0.819 144 A CB -0.094 18.969 19.000 0.105 0.000 1.336 144 A HN 0.838 nan 8.150 nan 0.000 0.528 145 T N -3.935 110.652 114.554 0.056 0.000 3.594 145 T HA 0.341 4.691 4.350 -0.000 0.000 0.315 145 T C 0.326 175.059 174.700 0.055 0.000 0.912 145 T CA 0.443 62.573 62.100 0.051 0.000 0.985 145 T CB -0.985 67.915 68.868 0.053 0.000 1.201 145 T HN 1.040 nan 8.240 nan 0.000 0.569 146 L N 0.060 121.321 121.223 0.063 0.000 4.269 146 L HA -0.287 4.053 4.340 -0.000 0.000 0.431 146 L C 0.986 177.894 176.870 0.062 0.000 1.139 146 L CA 1.569 56.447 54.840 0.063 0.000 0.982 146 L CB -1.342 40.748 42.059 0.051 0.000 1.915 146 L HN 0.479 nan 8.230 nan 0.000 1.015 147 K N -1.446 118.994 120.400 0.067 0.000 2.585 147 K HA 0.116 4.436 4.320 -0.000 0.000 0.210 147 K C 0.661 177.312 176.600 0.085 0.000 1.294 147 K CA -0.125 56.201 56.287 0.065 0.000 1.025 147 K CB 0.548 33.077 32.500 0.048 0.000 1.076 147 K HN 0.164 nan 8.250 nan 0.000 0.613 148 D N 1.559 122.023 120.400 0.106 0.000 2.384 148 D HA -0.067 4.573 4.640 -0.000 0.000 0.222 148 D C 0.210 176.638 176.300 0.212 0.000 0.976 148 D CA 0.811 54.908 54.000 0.162 0.000 0.915 148 D CB 0.075 40.927 40.800 0.087 0.000 0.896 148 D HN -0.057 nan 8.370 nan 0.000 0.523 149 S N 0.976 116.766 115.700 0.150 0.000 3.612 149 S HA 0.223 4.693 4.470 -0.000 0.000 0.214 149 S C 0.731 175.408 174.600 0.128 0.000 1.178 149 S CA -0.236 58.053 58.200 0.148 0.000 1.121 149 S CB -0.269 62.996 63.200 0.108 0.000 1.344 149 S HN 0.248 nan 8.310 nan 0.000 0.447 150 G N 0.916 109.820 108.800 0.174 0.000 2.453 150 G HA2 0.499 4.459 3.960 -0.000 0.000 0.323 150 G HA3 0.499 4.459 3.960 -0.000 0.000 0.323 150 G C -0.398 174.559 174.900 0.094 0.000 1.198 150 G CA -0.882 44.237 45.100 0.031 0.000 0.959 150 G HN 0.373 nan 8.290 nan 0.000 0.482 151 S N 0.598 116.308 115.700 0.017 0.000 2.430 151 S HA 0.421 4.891 4.470 -0.000 0.000 0.282 151 S C -0.582 174.050 174.600 0.054 0.000 1.186 151 S CA -0.498 57.757 58.200 0.092 0.000 1.060 151 S CB 0.160 63.403 63.200 0.072 0.000 0.966 151 S HN 0.407 nan 8.310 nan 0.000 0.501 152 Y N 2.421 122.749 120.300 0.048 0.000 2.480 152 Y HA 0.793 5.343 4.550 -0.000 0.000 0.323 152 Y C 0.106 176.093 175.900 0.145 0.000 1.267 152 Y CA -1.189 56.920 58.100 0.015 0.000 1.336 152 Y CB 1.022 39.502 38.460 0.032 0.000 1.361 152 Y HN 0.871 nan 8.280 nan 0.000 0.518 153 F N -1.704 118.359 119.950 0.189 0.000 2.940 153 F HA 0.468 4.995 4.527 -0.000 0.000 0.334 153 F C -1.784 174.052 175.800 0.060 0.000 1.129 153 F CA -2.086 55.969 58.000 0.092 0.000 0.893 153 F CB -0.220 38.790 39.000 0.016 0.000 1.363 153 F HN 0.701 nan 8.300 nan 0.000 0.452 154 c N 1.272 120.041 118.600 0.283 0.000 2.913 154 c HA 1.064 5.634 4.570 -0.000 0.000 0.322 154 c C -0.602 173.583 174.090 0.160 0.000 1.292 154 c CA -0.500 55.832 56.329 0.005 0.000 1.649 154 c CB 1.988 44.346 42.510 -0.254 0.000 2.139 154 c HN 1.387 nan 8.230 nan 0.000 0.475 155 R N 1.065 121.565 120.500 0.000 0.000 2.764 155 R HA 0.919 5.259 4.340 -0.000 0.000 0.270 155 R C -0.403 175.875 176.300 -0.036 0.000 1.014 155 R CA -0.113 56.013 56.100 0.042 0.000 0.904 155 R CB 1.443 31.813 30.300 0.117 0.000 1.236 155 R HN 1.809 nan 8.270 nan 0.000 0.466 156 G N 0.458 109.246 108.800 -0.021 0.000 2.428 156 G HA2 0.343 4.303 3.960 -0.000 0.000 0.304 156 G HA3 0.343 4.303 3.960 -0.000 0.000 0.304 156 G C -1.868 173.017 174.900 -0.026 0.000 1.303 156 G CA -1.095 43.992 45.100 -0.022 0.000 0.825 156 G HN 0.352 nan 8.290 nan 0.000 0.484 157 L N 1.384 122.608 121.223 0.001 0.000 2.295 157 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 157 L C -0.192 176.654 176.870 -0.040 0.000 1.018 157 L CA -0.855 53.965 54.840 -0.032 0.000 0.841 157 L CB 1.630 43.686 42.059 -0.005 0.000 1.218 157 L HN 0.226 nan 8.230 nan 0.000 0.424 158 V N 4.425 124.229 119.914 -0.184 0.000 2.370 158 V HA 0.399 4.519 4.120 -0.000 0.000 0.257 158 V C 1.146 177.113 176.094 -0.213 0.000 1.064 158 V CA 0.706 62.864 62.300 -0.237 0.000 0.975 158 V CB -0.044 31.404 31.823 -0.625 0.000 1.067 158 V HN 1.083 nan 8.190 nan 0.000 0.485 159 G N 5.523 114.264 108.800 -0.098 0.000 2.574 159 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.286 159 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.286 159 G C 1.209 176.043 174.900 -0.109 0.000 1.212 159 G CA 0.700 45.740 45.100 -0.100 0.000 0.979 159 G HN 1.155 nan 8.290 nan 0.000 0.557 160 S N 0.758 116.400 115.700 -0.096 0.000 2.414 160 S HA 0.056 4.526 4.470 -0.000 0.000 0.227 160 S C 1.243 175.788 174.600 -0.093 0.000 1.022 160 S CA 1.748 59.901 58.200 -0.080 0.000 0.958 160 S CB -0.253 62.913 63.200 -0.056 0.000 0.797 160 S HN 1.156 nan 8.310 nan 0.000 0.493 161 K N 1.941 122.260 120.400 -0.136 0.000 2.237 161 K HA 0.218 4.538 4.320 -0.000 0.000 0.270 161 K C -0.694 175.796 176.600 -0.184 0.000 1.015 161 K CA -0.623 55.571 56.287 -0.154 0.000 0.949 161 K CB 0.309 32.696 32.500 -0.188 0.000 0.976 161 K HN 0.049 nan 8.250 nan 0.000 0.472 162 N N 2.278 120.900 118.700 -0.130 0.000 2.426 162 N HA 0.166 4.906 4.740 -0.000 0.000 0.275 162 N C -0.968 174.468 175.510 -0.122 0.000 1.019 162 N CA -0.485 52.502 53.050 -0.104 0.000 0.941 162 N CB 1.387 39.845 38.487 -0.048 0.000 1.123 162 N HN 0.553 nan 8.380 nan 0.000 0.486 163 V N 0.810 120.647 119.914 -0.130 0.000 2.815 163 V HA 0.821 4.941 4.120 -0.000 0.000 0.314 163 V C 0.127 176.228 176.094 0.012 0.000 1.064 163 V CA -0.827 61.427 62.300 -0.076 0.000 0.952 163 V CB 1.284 33.021 31.823 -0.143 0.000 1.020 163 V HN 0.699 nan 8.190 nan 0.000 0.439 164 S N 1.801 117.527 115.700 0.045 0.000 2.634 164 S HA 0.888 5.358 4.470 -0.000 0.000 0.296 164 S C -0.213 174.408 174.600 0.036 0.000 1.104 164 S CA -0.122 58.100 58.200 0.037 0.000 0.920 164 S CB 1.643 64.809 63.200 -0.056 0.000 1.111 164 S HN 1.915 nan 8.310 nan 0.000 0.493 165 S N -0.363 115.365 115.700 0.046 0.000 2.607 165 S HA 0.559 5.029 4.470 -0.000 0.000 0.303 165 S C -0.528 174.030 174.600 -0.070 0.000 1.086 165 S CA -0.794 57.426 58.200 0.034 0.000 0.995 165 S CB 1.199 64.469 63.200 0.116 0.000 1.084 165 S HN 0.901 nan 8.310 nan 0.000 0.507 166 E N 0.810 120.960 120.200 -0.082 0.000 2.413 166 E HA 0.157 4.507 4.350 -0.000 0.000 0.263 166 E C -0.110 176.446 176.600 -0.073 0.000 1.015 166 E CA -0.054 56.268 56.400 -0.131 0.000 0.916 166 E CB 0.534 30.143 29.700 -0.151 0.000 0.947 166 E HN 0.708 nan 8.360 nan 0.000 0.440 167 T N 2.891 117.390 114.554 -0.092 0.000 2.780 167 T HA 0.327 4.677 4.350 -0.000 0.000 0.294 167 T C -0.211 174.475 174.700 -0.024 0.000 0.949 167 T CA -0.847 61.292 62.100 0.065 0.000 1.074 167 T CB 0.541 69.472 68.868 0.104 0.000 0.910 167 T HN 0.206 nan 8.240 nan 0.000 0.501 168 V N 4.486 124.366 119.914 -0.057 0.000 3.234 168 V HA 0.498 4.618 4.120 -0.000 0.000 0.317 168 V C 0.210 176.232 176.094 -0.121 0.000 1.081 168 V CA -1.078 61.048 62.300 -0.291 0.000 1.037 168 V CB 1.669 33.002 31.823 -0.817 0.000 1.148 168 V HN 0.879 nan 8.190 nan 0.000 0.453 169 N N 1.440 120.026 118.700 -0.189 0.000 2.696 169 N HA 0.458 5.198 4.740 -0.000 0.000 0.246 169 N C -0.757 174.840 175.510 0.146 0.000 1.057 169 N CA -0.218 52.849 53.050 0.029 0.000 0.867 169 N CB 0.591 39.091 38.487 0.022 0.000 1.141 169 N HN 0.506 nan 8.380 nan 0.000 0.517 170 I N 0.844 121.584 120.570 0.284 0.000 2.505 170 I HA 0.058 4.228 4.170 -0.000 0.000 0.287 170 I C 1.157 177.446 176.117 0.286 0.000 1.104 170 I CA 0.350 61.856 61.300 0.344 0.000 1.387 170 I CB 0.509 38.542 38.000 0.055 0.000 1.404 170 I HN 0.215 nan 8.210 nan 0.000 0.528 171 T N 0.000 114.747 114.554 0.321 0.000 3.816 171 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 171 T CA 0.000 62.248 62.100 0.247 0.000 1.349 171 T CB 0.000 68.998 68.868 0.217 0.000 0.612 171 T HN 0.000 nan 8.240 nan 0.000 0.658