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 1lnu_1_F DATA FIRST_RESID 1 DATA SEQUENCE FEAQKAKANK AVDGGGGSLV PRGSGGGGSE RHFVYQFMGE cYFTNGTQRI DATA SEQUENCE RYVTRYIYNR EEYVRYDSDV GEHRAVTELG RPDAEYWNSQ PEILERTRAE DATA SEQUENCE LDTVcRHNYE GPETHTSLRR LEQPNVVISL SRTEALNHHN TLVcSVTDFY DATA SEQUENCE PAKIKVRWFR NGQEETVGVS STQLIRNGDW TFQVLVMLEM TPRRGEVYTc DATA SEQUENCE HVEHPSLKSP ITVEWKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.774 175.800 -0.043 0.000 0.967 1 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 1 F CB 0.000 38.928 39.000 -0.120 0.000 1.145 2 E N 2.527 122.811 120.200 0.140 0.000 2.289 2 E HA 0.702 5.052 4.350 -0.000 0.000 0.278 2 E C -0.687 176.047 176.600 0.224 0.000 1.032 2 E CA -0.237 56.249 56.400 0.144 0.000 0.854 2 E CB 1.358 31.141 29.700 0.138 0.000 1.046 2 E HN 0.708 nan 8.360 nan 0.000 0.409 3 A N 4.235 127.168 122.820 0.188 0.000 2.304 3 A HA 0.437 4.757 4.320 -0.000 0.000 0.301 3 A C -0.352 177.389 177.584 0.261 0.000 1.132 3 A CA -0.626 51.547 52.037 0.227 0.000 0.819 3 A CB 0.914 20.000 19.000 0.143 0.000 1.094 3 A HN 0.670 nan 8.150 nan 0.000 0.492 4 Q N 0.817 120.801 119.800 0.308 0.000 2.230 4 Q HA 0.471 4.811 4.340 -0.000 0.000 0.248 4 Q C -0.320 175.751 176.000 0.119 0.000 0.915 4 Q CA -0.252 55.624 55.803 0.122 0.000 0.900 4 Q CB 0.856 29.560 28.738 -0.057 0.000 1.229 4 Q HN 0.653 nan 8.270 nan 0.000 0.439 5 K N 1.215 121.666 120.400 0.085 0.000 2.138 5 K HA 0.793 5.113 4.320 -0.000 0.000 0.263 5 K C -0.995 175.681 176.600 0.127 0.000 0.965 5 K CA -0.857 55.496 56.287 0.110 0.000 0.868 5 K CB 1.534 34.094 32.500 0.099 0.000 1.083 5 K HN 0.502 nan 8.250 nan 0.000 0.443 6 A N 3.336 126.275 122.820 0.199 0.000 2.366 6 A HA 0.227 4.547 4.320 -0.000 0.000 0.272 6 A C -0.581 177.204 177.584 0.334 0.000 1.135 6 A CA -0.619 51.598 52.037 0.300 0.000 0.804 6 A CB 0.173 19.401 19.000 0.381 0.000 1.064 6 A HN 0.764 nan 8.150 nan 0.000 0.499 7 K N 1.115 121.636 120.400 0.202 0.000 2.110 7 K HA 0.595 4.915 4.320 -0.000 0.000 0.263 7 K C -0.185 176.234 176.600 -0.302 0.000 0.975 7 K CA -0.281 56.006 56.287 0.000 0.000 0.895 7 K CB 1.895 34.369 32.500 -0.044 0.000 1.060 7 K HN 0.750 nan 8.250 nan 0.000 0.448 8 A N 2.825 125.294 122.820 -0.584 0.000 2.317 8 A HA 0.348 4.667 4.320 -0.000 0.000 0.327 8 A C -0.584 176.721 177.584 -0.466 0.000 1.178 8 A CA -0.929 50.529 52.037 -0.965 0.000 0.817 8 A CB 0.457 18.837 19.000 -1.034 0.000 1.189 8 A HN 0.694 nan 8.150 nan 0.000 0.489 9 N N 1.737 120.100 118.700 -0.562 0.000 2.530 9 N HA 0.185 4.925 4.740 -0.000 0.000 0.277 9 N C -0.401 174.943 175.510 -0.277 0.000 1.168 9 N CA -0.101 52.518 53.050 -0.718 0.000 0.979 9 N CB 0.979 38.311 38.487 -1.926 0.000 1.141 9 N HN 0.575 nan 8.380 nan 0.000 0.459 10 K N 0.711 121.134 120.400 0.038 0.000 2.295 10 K HA 0.279 4.599 4.320 -0.000 0.000 0.270 10 K C -0.096 176.825 176.600 0.536 0.000 1.011 10 K CA -0.345 56.077 56.287 0.224 0.000 0.953 10 K CB 0.656 33.245 32.500 0.150 0.000 0.956 10 K HN 0.581 nan 8.250 nan 0.000 0.477 11 A N 2.462 125.482 122.820 0.334 0.000 2.362 11 A HA 0.228 4.547 4.320 -0.000 0.000 0.276 11 A C 0.264 177.852 177.584 0.008 0.000 1.153 11 A CA -0.743 51.421 52.037 0.213 0.000 0.813 11 A CB 0.056 19.129 19.000 0.121 0.000 1.081 11 A HN 0.608 nan 8.150 nan 0.000 0.507 12 V N 1.773 121.593 119.914 -0.156 0.000 3.061 12 V HA 0.011 4.131 4.120 -0.000 0.000 0.306 12 V C 1.189 177.157 176.094 -0.210 0.000 1.118 12 V CA 0.900 63.021 62.300 -0.298 0.000 1.231 12 V CB -0.278 31.271 31.823 -0.457 0.000 0.956 12 V HN 1.114 nan 8.190 nan 0.000 0.499 13 D N 3.348 123.619 120.400 -0.215 0.000 5.591 13 D HA -0.267 4.373 4.640 -0.000 0.000 0.357 13 D C 1.308 177.530 176.300 -0.130 0.000 1.674 13 D CA 3.894 57.803 54.000 -0.152 0.000 1.017 13 D CB -0.852 39.859 40.800 -0.149 0.000 0.725 13 D HN 2.528 nan 8.370 nan 0.000 0.843 14 G N -1.594 107.122 108.800 -0.140 0.000 2.417 14 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.291 14 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.291 14 G C 0.948 175.780 174.900 -0.114 0.000 1.094 14 G CA 0.709 45.731 45.100 -0.130 0.000 1.146 14 G HN 0.885 nan 8.290 nan 0.000 0.519 15 G N 0.382 109.120 108.800 -0.103 0.000 2.663 15 G HA2 0.283 4.243 3.960 -0.000 0.000 0.222 15 G HA3 0.283 4.243 3.960 -0.000 0.000 0.222 15 G C 1.707 176.557 174.900 -0.083 0.000 1.146 15 G CA 2.035 47.084 45.100 -0.085 0.000 0.764 15 G HN 2.478 nan 8.290 nan 0.000 0.608 16 G N -1.636 107.110 108.800 -0.091 0.000 2.321 16 G HA2 0.358 4.318 3.960 -0.000 0.000 0.177 16 G HA3 0.358 4.318 3.960 -0.000 0.000 0.177 16 G C 0.398 175.253 174.900 -0.075 0.000 1.072 16 G CA 0.020 45.066 45.100 -0.091 0.000 0.768 16 G HN 1.169 nan 8.290 nan 0.000 0.481 17 G N 0.251 109.006 108.800 -0.076 0.000 2.265 17 G HA2 0.417 4.377 3.960 -0.000 0.000 0.240 17 G HA3 0.417 4.377 3.960 -0.000 0.000 0.240 17 G C 0.600 175.471 174.900 -0.048 0.000 1.270 17 G CA 0.862 45.927 45.100 -0.058 0.000 0.901 17 G HN 1.087 nan 8.290 nan 0.000 0.507 18 S N 2.758 118.439 115.700 -0.031 0.000 2.701 18 S HA 0.161 4.631 4.470 -0.000 0.000 0.317 18 S C 0.724 175.319 174.600 -0.007 0.000 1.149 18 S CA -0.814 57.375 58.200 -0.017 0.000 1.052 18 S CB -0.322 62.871 63.200 -0.012 0.000 1.257 18 S HN 0.397 nan 8.310 nan 0.000 0.532 19 L N 6.465 127.687 121.223 -0.002 0.000 2.515 19 L HA 0.160 4.500 4.340 -0.000 0.000 0.281 19 L C 0.445 177.329 176.870 0.023 0.000 1.131 19 L CA 0.190 55.037 54.840 0.012 0.000 0.905 19 L CB 0.076 42.150 42.059 0.024 0.000 1.246 19 L HN 0.386 nan 8.230 nan 0.000 0.463 20 V N 7.186 127.110 119.914 0.017 0.000 2.975 20 V HA -0.098 4.022 4.120 -0.000 0.000 0.300 20 V C -1.490 174.620 176.094 0.027 0.000 1.186 20 V CA -0.747 61.564 62.300 0.019 0.000 1.311 20 V CB -0.275 31.556 31.823 0.014 0.000 0.917 20 V HN 0.694 nan 8.190 nan 0.000 0.512 21 P HA 0.047 nan 4.420 nan 0.000 0.266 21 P C 0.065 177.383 177.300 0.029 0.000 1.180 21 P CA 0.407 63.524 63.100 0.029 0.000 0.765 21 P CB 0.468 32.181 31.700 0.022 0.000 0.806 22 R N 1.579 122.099 120.500 0.033 0.000 2.548 22 R HA 0.547 4.887 4.340 -0.000 0.000 0.107 22 R C 0.530 176.846 176.300 0.026 0.000 1.296 22 R CA -0.062 56.057 56.100 0.032 0.000 1.097 22 R CB -0.389 29.936 30.300 0.042 0.000 0.937 22 R HN 0.514 nan 8.270 nan 0.000 0.400 23 G N 1.310 110.126 108.800 0.027 0.000 3.881 23 G HA2 0.386 4.346 3.960 -0.000 0.000 0.319 23 G HA3 0.386 4.346 3.960 -0.000 0.000 0.319 23 G C -0.365 174.547 174.900 0.020 0.000 1.472 23 G CA -0.251 44.861 45.100 0.021 0.000 0.851 23 G HN 0.171 nan 8.290 nan 0.000 0.495 24 S N -0.394 115.318 115.700 0.019 0.000 2.305 24 S HA 0.856 5.326 4.470 -0.000 0.000 0.239 24 S C 0.934 175.537 174.600 0.005 0.000 1.259 24 S CA 0.355 58.564 58.200 0.014 0.000 0.998 24 S CB 0.748 63.959 63.200 0.018 0.000 0.967 24 S HN 1.167 nan 8.310 nan 0.000 0.469 25 G N -2.398 106.401 108.800 -0.001 0.000 2.548 25 G HA2 0.603 4.563 3.960 -0.000 0.000 0.301 25 G HA3 0.603 4.563 3.960 -0.000 0.000 0.301 25 G C -0.590 174.303 174.900 -0.012 0.000 1.349 25 G CA 0.031 45.128 45.100 -0.006 0.000 0.792 25 G HN 1.088 nan 8.290 nan 0.000 0.481 26 G N -2.499 106.294 108.800 -0.012 0.000 2.498 26 G HA2 0.612 4.572 3.960 -0.000 0.000 0.181 26 G HA3 0.612 4.572 3.960 -0.000 0.000 0.181 26 G C 0.781 175.674 174.900 -0.012 0.000 1.169 26 G CA 1.409 46.500 45.100 -0.015 0.000 0.992 26 G HN 2.480 nan 8.290 nan 0.000 0.490 27 G N -1.185 107.608 108.800 -0.011 0.000 2.143 27 G HA2 0.474 4.434 3.960 -0.000 0.000 0.248 27 G HA3 0.474 4.434 3.960 -0.000 0.000 0.248 27 G C 1.240 176.135 174.900 -0.008 0.000 0.991 27 G CA 1.210 46.305 45.100 -0.008 0.000 0.689 27 G HN 2.723 nan 8.290 nan 0.000 0.522 28 G N -2.009 106.785 108.800 -0.010 0.000 2.496 28 G HA2 0.598 4.558 3.960 -0.000 0.000 0.220 28 G HA3 0.598 4.558 3.960 -0.000 0.000 0.220 28 G C -0.332 174.565 174.900 -0.005 0.000 3.253 28 G CA 0.531 45.627 45.100 -0.007 0.000 0.843 28 G HN 1.444 nan 8.290 nan 0.000 0.512 29 S N 0.152 115.848 115.700 -0.007 0.000 3.319 29 S HA 0.809 5.279 4.470 -0.000 0.000 0.310 29 S C -0.362 174.227 174.600 -0.017 0.000 1.223 29 S CA -0.449 57.752 58.200 0.002 0.000 1.189 29 S CB 1.711 64.902 63.200 -0.015 0.000 1.514 29 S HN 0.641 nan 8.310 nan 0.000 0.554 30 E N -0.125 120.027 120.200 -0.079 0.000 2.090 30 E HA 0.317 4.667 4.350 -0.000 0.000 0.221 30 E C -1.751 174.573 176.600 -0.460 0.000 1.323 30 E CA -0.892 55.373 56.400 -0.225 0.000 0.934 30 E CB 0.859 30.449 29.700 -0.183 0.000 1.828 30 E HN 0.523 nan 8.360 nan 0.000 0.519 31 R N 1.629 121.717 120.500 -0.685 0.000 2.233 31 R HA 0.491 4.831 4.340 -0.000 0.000 0.334 31 R C -0.662 174.982 176.300 -1.095 0.000 1.037 31 R CA -0.529 55.155 56.100 -0.693 0.000 0.920 31 R CB 0.397 30.504 30.300 -0.322 0.000 1.137 31 R HN 0.364 nan 8.270 nan 0.000 0.492 32 H N 2.647 121.290 119.070 -0.712 0.000 2.821 32 H HA 0.469 5.025 4.556 -0.000 0.000 0.373 32 H C -0.932 173.787 175.328 -1.015 0.000 1.165 32 H CA -1.116 54.524 56.048 -0.679 0.000 1.154 32 H CB 1.813 31.398 29.762 -0.295 0.000 1.765 32 H HN 0.358 nan 8.280 nan 0.000 0.549 33 F N 0.316 120.352 119.950 0.143 0.000 2.561 33 F HA 0.430 4.957 4.527 -0.000 0.000 0.313 33 F C -0.295 175.555 175.800 0.083 0.000 1.126 33 F CA -0.815 57.227 58.000 0.071 0.000 0.918 33 F CB 1.809 40.878 39.000 0.116 0.000 1.199 33 F HN 0.079 nan 8.300 nan 0.000 0.444 34 V N 3.201 123.227 119.914 0.187 0.000 2.588 34 V HA 0.411 4.531 4.120 -0.000 0.000 0.304 34 V C -1.398 174.823 176.094 0.211 0.000 1.042 34 V CA -1.053 61.342 62.300 0.157 0.000 0.877 34 V CB 1.997 33.850 31.823 0.049 0.000 0.996 34 V HN 0.662 nan 8.190 nan 0.000 0.425 35 Y N 3.380 123.779 120.300 0.165 0.000 2.429 35 Y HA 0.669 5.219 4.550 -0.000 0.000 0.342 35 Y C -0.129 175.888 175.900 0.194 0.000 1.004 35 Y CA -0.404 57.828 58.100 0.220 0.000 1.075 35 Y CB 1.975 40.578 38.460 0.238 0.000 1.214 35 Y HN 0.679 nan 8.280 nan 0.000 0.455 36 Q N 6.153 125.723 119.800 -0.384 0.000 2.263 36 Q HA 0.372 4.712 4.340 -0.000 0.000 0.262 36 Q C -2.374 173.580 176.000 -0.077 0.000 0.984 36 Q CA -0.638 55.101 55.803 -0.106 0.000 0.813 36 Q CB 1.601 30.296 28.738 -0.070 0.000 1.299 36 Q HN 0.658 nan 8.270 nan 0.000 0.428 37 F N 5.469 125.371 119.950 -0.080 0.000 2.546 37 F HA 0.764 5.291 4.527 -0.000 0.000 0.320 37 F C -1.297 174.419 175.800 -0.140 0.000 1.076 37 F CA -0.733 57.156 58.000 -0.184 0.000 0.928 37 F CB 1.833 40.738 39.000 -0.158 0.000 1.189 37 F HN 0.649 nan 8.300 nan 0.000 0.465 38 M N 3.890 122.666 119.600 -1.375 0.000 2.333 38 M HA 0.431 4.911 4.480 -0.000 0.000 0.286 38 M C -1.011 174.716 176.300 -0.954 0.000 1.113 38 M CA -0.747 54.015 55.300 -0.897 0.000 0.959 38 M CB 1.473 33.823 32.600 -0.418 0.000 1.776 38 M HN 0.740 nan 8.290 nan 0.000 0.492 39 G N 2.665 111.115 108.800 -0.583 0.000 3.860 39 G HA2 0.378 4.338 3.960 -0.000 0.000 0.269 39 G HA3 0.378 4.338 3.960 -0.000 0.000 0.269 39 G C -0.129 174.698 174.900 -0.123 0.000 1.112 39 G CA -0.459 44.477 45.100 -0.272 0.000 1.674 39 G HN 0.852 nan 8.290 nan 0.000 0.628 40 E N -0.397 119.659 120.200 -0.240 0.000 2.324 40 E HA 0.342 4.692 4.350 -0.000 0.000 0.271 40 E C -0.072 176.434 176.600 -0.157 0.000 1.028 40 E CA -0.796 55.482 56.400 -0.203 0.000 0.890 40 E CB 0.538 30.093 29.700 -0.242 0.000 1.004 40 E HN 0.266 nan 8.360 nan 0.000 0.431 41 c N 2.831 121.340 118.600 -0.153 0.000 2.442 41 c HA 0.440 5.010 4.570 -0.000 0.000 0.335 41 c C -0.870 172.867 174.090 -0.589 0.000 1.134 41 c CA -1.343 54.936 56.329 -0.083 0.000 1.344 41 c CB -1.154 41.509 42.510 0.255 0.000 1.956 41 c HN 0.663 nan 8.230 nan 0.000 0.438 42 Y N 2.582 122.623 120.300 -0.432 0.000 2.496 42 Y HA 0.492 5.042 4.550 -0.000 0.000 0.334 42 Y C 0.326 175.896 175.900 -0.549 0.000 1.080 42 Y CA -0.122 57.734 58.100 -0.406 0.000 1.355 42 Y CB -0.114 38.243 38.460 -0.172 0.000 1.193 42 Y HN 0.632 nan 8.280 nan 0.000 0.523 43 F N 0.991 121.027 119.950 0.143 0.000 2.458 43 F HA 0.645 5.172 4.527 -0.000 0.000 0.330 43 F C 0.402 176.241 175.800 0.065 0.000 1.082 43 F CA -0.867 57.174 58.000 0.069 0.000 0.995 43 F CB 2.107 41.138 39.000 0.051 0.000 1.170 43 F HN 0.300 nan 8.300 nan 0.000 0.478 44 T N 2.560 117.226 114.554 0.188 0.000 3.105 44 T HA 0.253 4.603 4.350 -0.000 0.000 0.321 44 T C -0.883 173.856 174.700 0.066 0.000 1.135 44 T CA -0.719 61.452 62.100 0.119 0.000 1.053 44 T CB 0.701 69.620 68.868 0.085 0.000 1.133 44 T HN 0.812 nan 8.240 nan 0.000 0.463 45 N N 2.918 121.654 118.700 0.060 0.000 2.608 45 N HA -0.180 4.560 4.740 -0.000 0.000 0.273 45 N C 0.638 176.147 175.510 -0.001 0.000 1.133 45 N CA 2.215 55.284 53.050 0.033 0.000 0.726 45 N CB -1.168 37.333 38.487 0.024 0.000 0.890 45 N HN 1.810 nan 8.380 nan 0.000 0.548 46 G N 1.404 110.200 108.800 -0.007 0.000 2.547 46 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.271 46 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.271 46 G C 0.352 175.068 174.900 -0.307 0.000 1.209 46 G CA 0.709 45.752 45.100 -0.094 0.000 0.959 46 G HN 0.982 nan 8.290 nan 0.000 0.563 47 T N 0.357 114.714 114.554 -0.328 0.000 3.258 47 T HA 0.457 4.807 4.350 -0.000 0.000 0.259 47 T C 1.564 176.207 174.700 -0.096 0.000 0.963 47 T CA 1.035 62.944 62.100 -0.318 0.000 0.919 47 T CB -0.178 68.478 68.868 -0.353 0.000 1.110 47 T HN 0.493 nan 8.240 nan 0.000 0.550 48 Q N 0.686 120.452 119.800 -0.058 0.000 2.250 48 Q HA 0.276 4.616 4.340 -0.000 0.000 0.200 48 Q C 1.169 177.171 176.000 0.003 0.000 0.941 48 Q CA 0.541 56.333 55.803 -0.018 0.000 0.872 48 Q CB 0.507 29.238 28.738 -0.012 0.000 0.965 48 Q HN 0.195 nan 8.270 nan 0.000 0.480 49 R N 0.934 121.443 120.500 0.015 0.000 2.576 49 R HA 0.354 4.694 4.340 -0.000 0.000 0.283 49 R C -1.415 174.904 176.300 0.032 0.000 1.493 49 R CA -0.140 55.974 56.100 0.022 0.000 1.170 49 R CB 0.366 30.676 30.300 0.017 0.000 1.189 49 R HN 0.063 nan 8.270 nan 0.000 0.542 50 I N 2.247 122.837 120.570 0.033 0.000 2.577 50 I HA 0.423 4.593 4.170 -0.000 0.000 0.300 50 I C 0.165 176.283 176.117 0.003 0.000 0.990 50 I CA -0.770 60.526 61.300 -0.006 0.000 1.283 50 I CB 1.570 39.590 38.000 0.034 0.000 1.411 50 I HN 0.359 nan 8.210 nan 0.000 0.515 51 R N 4.286 124.784 120.500 -0.003 0.000 2.510 51 R HA 0.296 4.636 4.340 -0.000 0.000 0.294 51 R C -1.926 174.475 176.300 0.168 0.000 1.056 51 R CA -0.635 55.495 56.100 0.051 0.000 0.918 51 R CB 1.298 31.572 30.300 -0.043 0.000 1.187 51 R HN 0.550 nan 8.270 nan 0.000 0.437 52 Y N 4.550 124.885 120.300 0.059 0.000 2.328 52 Y HA 0.497 5.046 4.550 -0.000 0.000 0.337 52 Y C -1.214 174.785 175.900 0.164 0.000 1.008 52 Y CA -0.409 57.764 58.100 0.122 0.000 1.129 52 Y CB 1.437 39.989 38.460 0.152 0.000 1.185 52 Y HN 0.263 nan 8.280 nan 0.000 0.476 53 V N 5.654 125.372 119.914 -0.326 0.000 2.488 53 V HA 0.300 4.420 4.120 -0.000 0.000 0.293 53 V C -0.606 175.267 176.094 -0.367 0.000 1.027 53 V CA -0.807 61.344 62.300 -0.249 0.000 0.862 53 V CB 1.812 33.587 31.823 -0.079 0.000 1.008 53 V HN 0.848 nan 8.190 nan 0.000 0.428 54 T N 2.842 117.267 114.554 -0.216 0.000 2.799 54 T HA 0.779 5.129 4.350 -0.000 0.000 0.286 54 T C -0.337 174.443 174.700 0.134 0.000 0.973 54 T CA -0.810 61.225 62.100 -0.109 0.000 1.035 54 T CB 1.290 70.316 68.868 0.263 0.000 0.932 54 T HN 0.609 nan 8.240 nan 0.000 0.469 55 R N 1.768 122.230 120.500 -0.064 0.000 2.686 55 R HA 0.537 4.877 4.340 -0.000 0.000 0.286 55 R C -1.528 174.838 176.300 0.110 0.000 0.969 55 R CA -0.937 55.246 56.100 0.139 0.000 0.898 55 R CB 1.757 32.073 30.300 0.026 0.000 1.183 55 R HN 0.605 nan 8.270 nan 0.000 0.456 56 Y N 1.863 122.273 120.300 0.183 0.000 2.331 56 Y HA 0.462 5.012 4.550 -0.000 0.000 0.334 56 Y C -0.338 175.706 175.900 0.239 0.000 0.960 56 Y CA -0.984 57.276 58.100 0.266 0.000 1.130 56 Y CB 1.253 39.937 38.460 0.373 0.000 1.164 56 Y HN 0.351 nan 8.280 nan 0.000 0.458 57 I N 3.869 124.532 120.570 0.156 0.000 2.433 57 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 57 I C -1.006 175.123 176.117 0.019 0.000 1.001 57 I CA -0.971 60.423 61.300 0.156 0.000 1.119 57 I CB 1.188 39.215 38.000 0.044 0.000 1.289 57 I HN 0.458 nan 8.210 nan 0.000 0.438 58 Y N 7.638 127.964 120.300 0.043 0.000 2.328 58 Y HA 0.383 4.933 4.550 -0.000 0.000 0.337 58 Y C 0.941 176.869 175.900 0.047 0.000 1.008 58 Y CA -0.396 57.696 58.100 -0.013 0.000 1.129 58 Y CB 0.393 38.779 38.460 -0.124 0.000 1.185 58 Y HN 0.766 nan 8.280 nan 0.000 0.476 59 N N 3.121 121.573 118.700 -0.413 0.000 2.635 59 N HA -0.365 4.375 4.740 -0.000 0.000 0.174 59 N C 0.571 176.002 175.510 -0.132 0.000 0.435 59 N CA 2.218 55.055 53.050 -0.354 0.000 1.657 59 N CB -0.757 37.429 38.487 -0.501 0.000 1.371 59 N HN 0.813 nan 8.380 nan 0.000 0.396 60 R N 1.996 122.445 120.500 -0.085 0.000 2.569 60 R HA 0.220 4.560 4.340 -0.000 0.000 0.422 60 R C -0.859 175.455 176.300 0.024 0.000 0.980 60 R CA 0.023 56.109 56.100 -0.024 0.000 1.164 60 R CB 0.618 30.901 30.300 -0.027 0.000 1.520 60 R HN 0.424 nan 8.270 nan 0.000 0.567 61 E N 1.282 121.522 120.200 0.066 0.000 2.176 61 E HA 0.074 4.424 4.350 -0.000 0.000 0.267 61 E C -1.272 175.454 176.600 0.210 0.000 0.893 61 E CA -0.494 55.981 56.400 0.125 0.000 0.761 61 E CB 1.488 31.273 29.700 0.142 0.000 1.133 61 E HN 0.139 nan 8.360 nan 0.000 0.409 62 E N 4.248 124.556 120.200 0.180 0.000 2.406 62 E HA -0.097 4.253 4.350 -0.000 0.000 0.258 62 E C -0.225 176.550 176.600 0.291 0.000 1.043 62 E CA 0.131 56.664 56.400 0.222 0.000 0.929 62 E CB 0.343 30.124 29.700 0.134 0.000 0.969 62 E HN 0.652 nan 8.360 nan 0.000 0.462 63 Y N 3.318 123.727 120.300 0.182 0.000 2.535 63 Y HA 0.368 4.918 4.550 -0.000 0.000 0.266 63 Y C -0.345 175.638 175.900 0.139 0.000 1.088 63 Y CA -0.321 57.873 58.100 0.157 0.000 1.285 63 Y CB 0.453 39.016 38.460 0.171 0.000 1.166 63 Y HN 0.144 nan 8.280 nan 0.000 0.525 64 V N 2.028 121.710 119.914 -0.388 0.000 3.007 64 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 64 V C -0.834 175.271 176.094 0.020 0.000 1.120 64 V CA -1.156 60.954 62.300 -0.316 0.000 0.980 64 V CB 2.347 33.781 31.823 -0.649 0.000 1.033 64 V HN 0.311 nan 8.190 nan 0.000 0.429 65 R N 1.428 122.005 120.500 0.128 0.000 2.734 65 R HA 0.569 4.909 4.340 -0.000 0.000 0.271 65 R C -2.492 173.984 176.300 0.293 0.000 1.021 65 R CA -0.652 55.590 56.100 0.237 0.000 0.893 65 R CB 2.455 32.822 30.300 0.111 0.000 1.244 65 R HN 0.752 nan 8.270 nan 0.000 0.464 66 Y N 1.811 122.224 120.300 0.188 0.000 2.315 66 Y HA 0.352 4.902 4.550 -0.000 0.000 0.324 66 Y C -1.588 174.314 175.900 0.004 0.000 1.062 66 Y CA -0.732 57.419 58.100 0.084 0.000 1.159 66 Y CB 1.447 39.975 38.460 0.114 0.000 1.145 66 Y HN 0.561 nan 8.280 nan 0.000 0.442 67 D N 2.756 122.580 120.400 -0.959 0.000 2.163 67 D HA 0.195 4.835 4.640 -0.000 0.000 0.248 67 D C 0.364 176.169 176.300 -0.825 0.000 1.035 67 D CA -0.004 53.601 54.000 -0.659 0.000 0.872 67 D CB 2.659 43.245 40.800 -0.357 0.000 1.183 67 D HN 0.652 nan 8.370 nan 0.000 0.445 68 S N 1.237 116.751 115.700 -0.309 0.000 2.428 68 S HA -0.098 4.372 4.470 -0.000 0.000 0.230 68 S C 0.652 175.211 174.600 -0.068 0.000 1.014 68 S CA 0.675 58.853 58.200 -0.035 0.000 0.957 68 S CB 0.113 63.398 63.200 0.141 0.000 0.784 68 S HN 0.429 nan 8.310 nan 0.000 0.499 69 D N 0.340 120.666 120.400 -0.124 0.000 2.340 69 D HA 0.126 4.766 4.640 -0.000 0.000 0.220 69 D C 1.289 177.529 176.300 -0.100 0.000 1.039 69 D CA 0.209 54.156 54.000 -0.089 0.000 0.866 69 D CB 0.382 41.127 40.800 -0.092 0.000 0.913 69 D HN 0.281 nan 8.370 nan 0.000 0.523 70 V N -0.732 119.087 119.914 -0.159 0.000 2.911 70 V HA 0.308 4.427 4.120 -0.000 0.000 0.237 70 V C 1.764 177.806 176.094 -0.087 0.000 1.156 70 V CA 0.810 63.028 62.300 -0.136 0.000 1.180 70 V CB 0.129 31.835 31.823 -0.194 0.000 0.932 70 V HN 0.270 nan 8.190 nan 0.000 0.483 71 G N 1.456 110.191 108.800 -0.108 0.000 2.141 71 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.231 71 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.231 71 G C -0.014 175.004 174.900 0.198 0.000 0.984 71 G CA 0.425 45.580 45.100 0.092 0.000 0.660 71 G HN 0.776 nan 8.290 nan 0.000 0.525 72 E N -1.032 119.225 120.200 0.096 0.000 2.422 72 E HA 0.449 4.799 4.350 -0.000 0.000 0.280 72 E C -0.962 175.664 176.600 0.043 0.000 1.091 72 E CA -1.247 55.243 56.400 0.150 0.000 0.849 72 E CB 0.403 30.172 29.700 0.115 0.000 1.353 72 E HN 0.211 nan 8.360 nan 0.000 0.449 73 H N 1.225 120.524 119.070 0.382 0.000 2.803 73 H HA 0.324 4.880 4.556 -0.000 0.000 0.330 73 H C -0.279 175.123 175.328 0.123 0.000 1.057 73 H CA -0.158 56.070 56.048 0.300 0.000 1.458 73 H CB 0.559 30.535 29.762 0.357 0.000 1.470 73 H HN 0.165 nan 8.280 nan 0.000 0.560 74 R N 1.399 121.989 120.500 0.150 0.000 2.561 74 R HA 0.403 4.743 4.340 -0.000 0.000 0.297 74 R C -0.438 175.891 176.300 0.049 0.000 0.969 74 R CA -1.001 55.139 56.100 0.067 0.000 0.879 74 R CB 2.133 32.441 30.300 0.013 0.000 1.178 74 R HN 0.716 nan 8.270 nan 0.000 0.445 75 A N 2.269 125.102 122.820 0.021 0.000 2.492 75 A HA 0.109 4.429 4.320 -0.000 0.000 0.254 75 A C 1.154 178.751 177.584 0.021 0.000 1.091 75 A CA -0.204 51.833 52.037 -0.000 0.000 0.768 75 A CB 0.521 19.516 19.000 -0.008 0.000 1.028 75 A HN 0.610 nan 8.150 nan 0.000 0.498 76 V N 2.651 122.586 119.914 0.035 0.000 3.354 76 V HA 0.202 4.322 4.120 -0.000 0.000 0.258 76 V C 0.771 176.907 176.094 0.071 0.000 1.159 76 V CA 2.018 64.349 62.300 0.053 0.000 1.125 76 V CB -0.526 31.337 31.823 0.066 0.000 0.774 76 V HN 1.268 nan 8.190 nan 0.000 0.464 77 T N -4.291 110.318 114.554 0.091 0.000 2.932 77 T HA 0.378 4.728 4.350 -0.000 0.000 0.318 77 T C 0.431 175.183 174.700 0.088 0.000 1.265 77 T CA -0.342 61.817 62.100 0.098 0.000 1.036 77 T CB 1.689 70.640 68.868 0.138 0.000 1.209 77 T HN 0.040 nan 8.240 nan 0.000 0.484 78 E N 1.294 121.530 120.200 0.060 0.000 2.172 78 E HA -0.204 4.146 4.350 -0.000 0.000 0.213 78 E C 1.910 178.534 176.600 0.040 0.000 1.051 78 E CA 2.111 58.534 56.400 0.038 0.000 0.860 78 E CB -0.789 28.927 29.700 0.027 0.000 0.755 78 E HN 0.806 nan 8.360 nan 0.000 0.462 79 L N -1.857 119.406 121.223 0.066 0.000 2.700 79 L HA 0.164 4.504 4.340 -0.000 0.000 0.240 79 L C 1.775 178.743 176.870 0.164 0.000 1.162 79 L CA 1.512 56.386 54.840 0.057 0.000 0.874 79 L CB -0.833 41.226 42.059 -0.000 0.000 1.001 79 L HN 0.000 nan 8.230 nan 0.000 0.447 80 G N -1.054 107.832 108.800 0.144 0.000 2.559 80 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.209 80 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.209 80 G C 1.533 176.382 174.900 -0.085 0.000 1.151 80 G CA -0.175 44.965 45.100 0.066 0.000 0.824 80 G HN 0.134 nan 8.290 nan 0.000 0.543 81 R N 1.415 121.883 120.500 -0.052 0.000 2.189 81 R HA -0.183 4.157 4.340 -0.000 0.000 0.252 81 R C 0.171 176.389 176.300 -0.136 0.000 1.134 81 R CA 2.134 58.189 56.100 -0.075 0.000 0.954 81 R CB -2.058 28.216 30.300 -0.044 0.000 0.890 81 R HN 0.301 nan 8.270 nan 0.000 0.443 82 P HA -0.148 nan 4.420 nan 0.000 0.213 82 P C 0.730 177.821 177.300 -0.348 0.000 1.176 82 P CA 1.801 64.780 63.100 -0.202 0.000 0.919 82 P CB -0.236 31.353 31.700 -0.184 0.000 0.791 83 D N -0.677 119.400 120.400 -0.538 0.000 2.117 83 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 83 D C 1.990 177.601 176.300 -1.149 0.000 0.987 83 D CA 1.620 54.896 54.000 -1.208 0.000 0.829 83 D CB -1.241 38.693 40.800 -1.443 0.000 0.961 83 D HN 0.122 nan 8.370 nan 0.000 0.460 84 A N 1.075 123.573 122.820 -0.537 0.000 1.902 84 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 84 A C 2.076 179.617 177.584 -0.071 0.000 1.181 84 A CA 1.338 53.268 52.037 -0.177 0.000 0.623 84 A CB -0.278 18.691 19.000 -0.053 0.000 0.818 84 A HN 0.019 nan 8.150 nan 0.000 0.443 85 E N -1.193 118.943 120.200 -0.107 0.000 2.028 85 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 85 E C 1.890 178.496 176.600 0.010 0.000 0.984 85 E CA 1.317 57.703 56.400 -0.023 0.000 0.800 85 E CB -0.713 28.972 29.700 -0.024 0.000 0.758 85 E HN 0.727 nan 8.360 nan 0.000 0.448 86 Y N 0.782 120.957 120.300 -0.209 0.000 2.097 86 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 86 Y C 2.074 177.971 175.900 -0.005 0.000 1.152 86 Y CA 1.706 59.719 58.100 -0.146 0.000 1.136 86 Y CB -0.457 37.857 38.460 -0.243 0.000 0.975 86 Y HN 0.077 nan 8.280 nan 0.000 0.498 87 W N 0.238 121.491 121.300 -0.079 0.000 2.392 87 W HA -0.163 4.497 4.660 -0.000 0.000 0.279 87 W C 1.853 178.332 176.519 -0.068 0.000 1.225 87 W CA 1.095 58.296 57.345 -0.240 0.000 1.233 87 W CB -1.298 27.809 29.460 -0.589 0.000 1.122 87 W HN 0.206 nan 8.180 nan 0.000 0.561 88 N N -0.379 118.465 118.700 0.241 0.000 2.463 88 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 88 N C 1.864 177.437 175.510 0.104 0.000 1.078 88 N CA 1.322 54.524 53.050 0.254 0.000 0.902 88 N CB -0.127 38.491 38.487 0.219 0.000 0.970 88 N HN 0.122 nan 8.380 nan 0.000 0.451 89 S N -1.087 114.624 115.700 0.018 0.000 2.456 89 S HA 0.134 4.604 4.470 -0.000 0.000 0.224 89 S C 0.771 175.326 174.600 -0.076 0.000 1.035 89 S CA 0.039 58.220 58.200 -0.033 0.000 0.940 89 S CB 0.201 63.369 63.200 -0.054 0.000 0.799 89 S HN -0.045 nan 8.310 nan 0.000 0.508 90 Q N 2.236 121.951 119.800 -0.142 0.000 2.337 90 Q HA 0.353 4.693 4.340 -0.000 0.000 0.255 90 Q C -2.031 173.935 176.000 -0.056 0.000 0.997 90 Q CA -2.230 53.488 55.803 -0.140 0.000 0.925 90 Q CB 1.277 29.863 28.738 -0.253 0.000 1.212 90 Q HN 0.234 nan 8.270 nan 0.000 0.436 91 P HA -0.169 nan 4.420 nan 0.000 0.218 91 P C 0.745 178.032 177.300 -0.022 0.000 1.148 91 P CA 1.115 64.206 63.100 -0.016 0.000 0.822 91 P CB 0.485 32.177 31.700 -0.013 0.000 0.784 92 E N -0.738 119.441 120.200 -0.035 0.000 2.160 92 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 92 E C 2.005 178.579 176.600 -0.042 0.000 0.991 92 E CA 1.072 57.451 56.400 -0.036 0.000 0.810 92 E CB -0.485 29.193 29.700 -0.036 0.000 0.742 92 E HN 0.385 nan 8.360 nan 0.000 0.466 93 I N 0.017 120.559 120.570 -0.048 0.000 2.499 93 I HA -0.117 4.053 4.170 -0.000 0.000 0.243 93 I C 2.441 178.556 176.117 -0.002 0.000 1.085 93 I CA 0.170 61.436 61.300 -0.056 0.000 1.422 93 I CB -0.055 37.902 38.000 -0.071 0.000 1.165 93 I HN 0.000 nan 8.210 nan 0.000 0.440 94 L N 0.719 121.982 121.223 0.067 0.000 2.275 94 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 94 L C 2.265 179.142 176.870 0.011 0.000 1.119 94 L CA 1.545 56.466 54.840 0.135 0.000 0.790 94 L CB -0.265 41.899 42.059 0.174 0.000 0.919 94 L HN 0.131 nan 8.230 nan 0.000 0.443 95 E N -0.523 119.673 120.200 -0.007 0.000 2.318 95 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 95 E C 2.103 178.674 176.600 -0.048 0.000 0.998 95 E CA 0.340 56.725 56.400 -0.025 0.000 0.859 95 E CB 0.030 29.721 29.700 -0.014 0.000 0.812 95 E HN 0.480 nan 8.360 nan 0.000 0.492 96 R N 0.352 120.821 120.500 -0.050 0.000 2.073 96 R HA -0.048 4.291 4.340 -0.000 0.000 0.229 96 R C 2.049 178.297 176.300 -0.086 0.000 1.120 96 R CA 1.591 57.654 56.100 -0.062 0.000 0.967 96 R CB -0.032 30.234 30.300 -0.056 0.000 0.862 96 R HN -0.001 nan 8.270 nan 0.000 0.436 97 T N 0.402 114.897 114.554 -0.098 0.000 2.737 97 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 97 T C 1.676 176.223 174.700 -0.255 0.000 1.038 97 T CA 1.469 63.482 62.100 -0.145 0.000 1.144 97 T CB -0.242 68.523 68.868 -0.170 0.000 0.866 97 T HN 0.178 nan 8.240 nan 0.000 0.434 98 R N 1.379 121.722 120.500 -0.261 0.000 2.261 98 R HA 0.023 4.363 4.340 -0.000 0.000 0.236 98 R C 1.917 178.162 176.300 -0.092 0.000 1.141 98 R CA 1.267 57.270 56.100 -0.161 0.000 1.001 98 R CB -0.471 29.790 30.300 -0.066 0.000 0.866 98 R HN 0.380 nan 8.270 nan 0.000 0.468 99 A N -0.532 122.219 122.820 -0.115 0.000 2.195 99 A HA 0.084 4.404 4.320 -0.000 0.000 0.210 99 A C 1.466 178.950 177.584 -0.166 0.000 1.165 99 A CA 0.247 52.222 52.037 -0.104 0.000 0.806 99 A CB -0.041 18.913 19.000 -0.078 0.000 0.847 99 A HN 0.422 nan 8.150 nan 0.000 0.482 100 E N -0.272 119.763 120.200 -0.276 0.000 2.409 100 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 100 E C 1.600 177.846 176.600 -0.589 0.000 1.024 100 E CA 0.451 56.579 56.400 -0.452 0.000 0.861 100 E CB -0.200 29.140 29.700 -0.599 0.000 0.788 100 E HN 0.656 nan 8.360 nan 0.000 0.521 101 L N 0.683 121.650 121.223 -0.427 0.000 2.275 101 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 101 L C 1.193 178.025 176.870 -0.063 0.000 1.119 101 L CA 1.246 55.959 54.840 -0.212 0.000 0.790 101 L CB 0.191 42.239 42.059 -0.018 0.000 0.919 101 L HN 0.089 nan 8.230 nan 0.000 0.443 102 D N -2.208 118.154 120.400 -0.064 0.000 2.716 102 D HA -0.037 4.603 4.640 -0.000 0.000 0.273 102 D C 1.963 178.277 176.300 0.022 0.000 1.024 102 D CA 1.356 55.362 54.000 0.011 0.000 0.944 102 D CB 0.025 40.829 40.800 0.006 0.000 1.186 102 D HN 0.352 nan 8.370 nan 0.000 0.485 103 T N -0.327 114.195 114.554 -0.054 0.000 2.904 103 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 103 T C 1.657 176.284 174.700 -0.121 0.000 1.059 103 T CA 0.606 62.640 62.100 -0.110 0.000 1.137 103 T CB -0.164 68.623 68.868 -0.135 0.000 0.879 103 T HN -0.087 nan 8.240 nan 0.000 0.467 104 V N -0.069 119.793 119.914 -0.086 0.000 2.887 104 V HA 0.480 4.600 4.120 -0.000 0.000 0.370 104 V C 0.885 177.021 176.094 0.070 0.000 1.322 104 V CA -0.328 61.964 62.300 -0.014 0.000 1.267 104 V CB -0.368 31.420 31.823 -0.059 0.000 1.344 104 V HN 0.738 nan 8.190 nan 0.000 0.573 105 c N -0.594 118.099 118.600 0.156 0.000 4.722 105 c HA 0.109 4.679 4.570 -0.000 0.000 0.452 105 c C 2.351 176.695 174.090 0.422 0.000 0.910 105 c CA 0.676 57.192 56.329 0.312 0.000 2.392 105 c CB 0.023 42.657 42.510 0.206 0.000 2.926 105 c HN 0.582 nan 8.230 nan 0.000 0.368 106 R N 0.210 120.883 120.500 0.287 0.000 2.093 106 R HA -0.099 4.241 4.340 -0.000 0.000 0.224 106 R C 1.952 178.371 176.300 0.199 0.000 1.101 106 R CA 2.162 58.404 56.100 0.236 0.000 0.979 106 R CB -0.586 29.801 30.300 0.146 0.000 0.877 106 R HN 0.836 nan 8.270 nan 0.000 0.441 107 H N 0.737 119.866 119.070 0.098 0.000 2.290 107 H HA -0.089 4.466 4.556 -0.000 0.000 0.298 107 H C 1.639 177.007 175.328 0.067 0.000 1.087 107 H CA 2.504 58.595 56.048 0.072 0.000 1.291 107 H CB -0.150 29.649 29.762 0.062 0.000 1.369 107 H HN 0.189 nan 8.280 nan 0.000 0.492 108 N N -0.617 118.138 118.700 0.092 0.000 2.120 108 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 108 N C 1.691 177.150 175.510 -0.086 0.000 1.024 108 N CA 1.364 54.413 53.050 -0.002 0.000 0.852 108 N CB -0.727 37.858 38.487 0.164 0.000 1.003 108 N HN 0.441 nan 8.380 nan 0.000 0.424 109 Y N 1.878 122.058 120.300 -0.200 0.000 2.070 109 Y HA -0.134 4.416 4.550 -0.000 0.000 0.279 109 Y C 1.929 177.652 175.900 -0.296 0.000 1.134 109 Y CA 1.748 59.617 58.100 -0.385 0.000 1.113 109 Y CB -0.378 37.693 38.460 -0.649 0.000 0.981 109 Y HN 0.122 nan 8.280 nan 0.000 0.487 110 E N -0.502 119.764 120.200 0.109 0.000 2.265 110 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 110 E C 1.967 178.438 176.600 -0.215 0.000 0.996 110 E CA 0.795 57.191 56.400 -0.007 0.000 0.832 110 E CB -0.266 29.446 29.700 0.019 0.000 0.756 110 E HN 0.645 nan 8.360 nan 0.000 0.491 111 G N 1.208 109.827 108.800 -0.302 0.000 2.600 111 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.225 111 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.225 111 G C -1.207 173.370 174.900 -0.538 0.000 1.623 111 G CA -0.065 44.715 45.100 -0.534 0.000 0.903 111 G HN 0.043 nan 8.290 nan 0.000 0.574 112 P HA 0.012 nan 4.420 nan 0.000 0.212 112 P C 1.526 178.743 177.300 -0.138 0.000 1.180 112 P CA 1.308 64.378 63.100 -0.050 0.000 0.906 112 P CB 0.109 31.813 31.700 0.007 0.000 0.782 113 E N -0.796 119.276 120.200 -0.214 0.000 2.136 113 E HA -0.182 4.168 4.350 -0.000 0.000 0.202 113 E C 1.970 178.313 176.600 -0.429 0.000 1.019 113 E CA 1.924 58.131 56.400 -0.322 0.000 0.819 113 E CB -1.379 28.039 29.700 -0.470 0.000 0.739 113 E HN 0.179 nan 8.360 nan 0.000 0.458 114 T N -0.379 113.864 114.554 -0.518 0.000 2.812 114 T HA -0.069 4.281 4.350 -0.000 0.000 0.264 114 T C 1.026 175.420 174.700 -0.510 0.000 1.042 114 T CA 1.016 62.778 62.100 -0.563 0.000 1.140 114 T CB -0.223 68.277 68.868 -0.614 0.000 0.870 114 T HN 0.314 nan 8.240 nan 0.000 0.445 115 H N 0.199 119.106 119.070 -0.272 0.000 2.555 115 H HA 0.298 4.854 4.556 -0.000 0.000 0.283 115 H C 1.430 176.709 175.328 -0.082 0.000 1.037 115 H CA 0.443 56.415 56.048 -0.128 0.000 1.169 115 H CB 0.369 30.108 29.762 -0.038 0.000 1.375 115 H HN 0.276 nan 8.280 nan 0.000 0.582 116 T N -1.894 112.611 114.554 -0.083 0.000 3.414 116 T HA 0.006 4.356 4.350 -0.000 0.000 0.143 116 T C 1.960 176.567 174.700 -0.155 0.000 0.856 116 T CA 0.547 62.579 62.100 -0.112 0.000 0.849 116 T CB -0.169 68.635 68.868 -0.107 0.000 1.227 116 T HN 0.136 nan 8.240 nan 0.000 0.278 117 S N 1.866 117.477 115.700 -0.149 0.000 2.365 117 S HA -0.083 4.387 4.470 -0.000 0.000 0.221 117 S C 1.889 176.508 174.600 0.031 0.000 1.037 117 S CA 1.801 59.980 58.200 -0.036 0.000 1.060 117 S CB -0.658 62.581 63.200 0.064 0.000 0.974 117 S HN 0.357 nan 8.310 nan 0.000 0.427 118 L N 1.165 122.342 121.223 -0.077 0.000 2.447 118 L HA -0.029 4.311 4.340 -0.000 0.000 0.225 118 L C 1.893 178.754 176.870 -0.015 0.000 1.148 118 L CA 1.506 56.309 54.840 -0.061 0.000 0.808 118 L CB -0.649 41.285 42.059 -0.208 0.000 0.928 118 L HN 0.187 nan 8.230 nan 0.000 0.448 119 R N -1.145 119.339 120.500 -0.025 0.000 2.509 119 R HA 0.168 4.508 4.340 -0.000 0.000 0.300 119 R C 0.372 176.691 176.300 0.031 0.000 0.985 119 R CA -0.357 55.739 56.100 -0.007 0.000 1.092 119 R CB 0.331 30.607 30.300 -0.042 0.000 1.237 119 R HN -0.004 nan 8.270 nan 0.000 0.546 120 R N 1.578 122.129 120.500 0.086 0.000 2.248 120 R HA 0.152 4.492 4.340 -0.000 0.000 0.337 120 R C -1.111 175.347 176.300 0.263 0.000 1.085 120 R CA 0.050 56.210 56.100 0.101 0.000 0.934 120 R CB 0.128 30.426 30.300 -0.004 0.000 1.034 120 R HN -0.092 nan 8.270 nan 0.000 0.465 121 L N 4.496 125.819 121.223 0.168 0.000 2.401 121 L HA 0.381 4.721 4.340 -0.000 0.000 0.263 121 L C -0.851 176.118 176.870 0.165 0.000 1.004 121 L CA -0.168 54.789 54.840 0.195 0.000 0.881 121 L CB 1.672 43.806 42.059 0.123 0.000 1.219 121 L HN 0.541 nan 8.230 nan 0.000 0.441 122 E N 3.330 123.669 120.200 0.233 0.000 2.092 122 E HA 0.306 4.656 4.350 -0.000 0.000 0.271 122 E C -0.548 176.183 176.600 0.218 0.000 0.919 122 E CA -0.486 56.027 56.400 0.188 0.000 0.760 122 E CB 1.419 31.230 29.700 0.185 0.000 1.106 122 E HN 0.470 nan 8.360 nan 0.000 0.408 123 Q N 3.474 123.361 119.800 0.146 0.000 2.364 123 Q HA 0.154 4.494 4.340 -0.000 0.000 0.267 123 Q C -1.932 174.156 176.000 0.147 0.000 0.999 123 Q CA -1.297 54.580 55.803 0.124 0.000 0.886 123 Q CB 0.255 29.033 28.738 0.068 0.000 1.243 123 Q HN 0.215 nan 8.270 nan 0.000 0.415 124 P HA 0.053 nan 4.420 nan 0.000 0.285 124 P C -0.922 176.421 177.300 0.070 0.000 1.259 124 P CA -0.294 62.880 63.100 0.124 0.000 0.794 124 P CB 0.821 32.505 31.700 -0.028 0.000 0.940 125 N N 1.425 120.184 118.700 0.098 0.000 2.530 125 N HA 0.328 5.068 4.740 -0.000 0.000 0.277 125 N C -0.213 175.324 175.510 0.045 0.000 1.168 125 N CA -0.146 52.943 53.050 0.065 0.000 0.979 125 N CB 1.552 40.084 38.487 0.075 0.000 1.141 125 N HN 0.304 nan 8.380 nan 0.000 0.459 126 V N -1.400 118.530 119.914 0.028 0.000 2.851 126 V HA 0.805 4.925 4.120 -0.000 0.000 0.307 126 V C -0.438 175.676 176.094 0.034 0.000 1.129 126 V CA -0.955 61.352 62.300 0.012 0.000 0.932 126 V CB 1.438 33.244 31.823 -0.029 0.000 1.024 126 V HN 0.468 nan 8.190 nan 0.000 0.426 127 V N 3.338 123.280 119.914 0.048 0.000 3.000 127 V HA 0.797 4.917 4.120 -0.000 0.000 0.300 127 V C -0.819 175.338 176.094 0.106 0.000 1.251 127 V CA -0.617 61.733 62.300 0.084 0.000 0.972 127 V CB 1.827 33.700 31.823 0.083 0.000 1.065 127 V HN 1.706 nan 8.190 nan 0.000 0.431 128 I N 1.151 121.822 120.570 0.168 0.000 2.707 128 I HA 0.963 5.133 4.170 -0.000 0.000 0.309 128 I C -0.186 176.039 176.117 0.180 0.000 1.001 128 I CA -0.336 61.086 61.300 0.203 0.000 1.129 128 I CB 1.594 39.787 38.000 0.322 0.000 1.308 128 I HN 0.845 nan 8.210 nan 0.000 0.466 129 S N 3.188 118.944 115.700 0.094 0.000 2.794 129 S HA 0.751 5.221 4.470 -0.000 0.000 0.299 129 S C -1.253 173.304 174.600 -0.071 0.000 1.179 129 S CA -0.555 57.684 58.200 0.065 0.000 0.838 129 S CB 1.965 65.206 63.200 0.069 0.000 1.206 129 S HN 0.696 nan 8.310 nan 0.000 0.523 130 L N 1.535 122.743 121.223 -0.024 0.000 2.343 130 L HA 0.790 5.130 4.340 -0.000 0.000 0.278 130 L C -0.088 176.754 176.870 -0.047 0.000 0.996 130 L CA 0.348 55.133 54.840 -0.092 0.000 0.831 130 L CB 1.409 43.465 42.059 -0.006 0.000 1.232 130 L HN 0.679 nan 8.230 nan 0.000 0.413 131 S N 3.322 118.975 115.700 -0.079 0.000 3.206 131 S HA 0.669 5.139 4.470 -0.000 0.000 0.261 131 S C -0.278 174.300 174.600 -0.036 0.000 1.020 131 S CA -0.219 57.957 58.200 -0.041 0.000 1.078 131 S CB 0.649 63.827 63.200 -0.036 0.000 1.301 131 S HN 0.708 nan 8.310 nan 0.000 0.677 132 R N 1.176 121.665 120.500 -0.018 0.000 3.079 132 R HA -0.139 4.201 4.340 -0.000 0.000 0.254 132 R C 0.612 176.972 176.300 0.100 0.000 0.900 132 R CA 1.760 57.876 56.100 0.027 0.000 0.641 132 R CB -2.524 27.746 30.300 -0.050 0.000 1.307 132 R HN 1.394 nan 8.270 nan 0.000 0.477 133 T N -2.964 111.633 114.554 0.072 0.000 10.685 133 T HA -0.370 3.980 4.350 -0.000 0.000 0.323 133 T C 0.568 175.272 174.700 0.007 0.000 1.535 133 T CA 1.377 63.488 62.100 0.018 0.000 1.843 133 T CB -0.586 68.247 68.868 -0.057 0.000 2.180 133 T HN 0.544 nan 8.240 nan 0.000 0.409 134 E N 2.227 122.413 120.200 -0.023 0.000 2.602 134 E HA 0.740 5.089 4.350 -0.000 0.000 0.255 134 E C 0.961 177.576 176.600 0.023 0.000 1.268 134 E CA 0.002 56.397 56.400 -0.008 0.000 1.007 134 E CB 0.444 30.124 29.700 -0.033 0.000 1.208 134 E HN 0.995 nan 8.360 nan 0.000 0.584 135 A N 0.365 123.199 122.820 0.024 0.000 2.267 135 A HA 0.182 4.502 4.320 -0.000 0.000 0.276 135 A C -0.064 177.549 177.584 0.048 0.000 1.336 135 A CA -0.522 51.537 52.037 0.036 0.000 0.815 135 A CB -0.227 18.795 19.000 0.037 0.000 1.256 135 A HN 0.433 nan 8.150 nan 0.000 0.512 136 L N 1.117 122.368 121.223 0.047 0.000 2.906 136 L HA -0.152 4.188 4.340 -0.000 0.000 0.292 136 L C 0.560 177.468 176.870 0.063 0.000 1.130 136 L CA 1.270 56.142 54.840 0.053 0.000 0.940 136 L CB -1.567 40.517 42.059 0.041 0.000 1.336 136 L HN 0.851 nan 8.230 nan 0.000 0.469 137 N N 1.061 119.823 118.700 0.103 0.000 2.416 137 N HA -0.054 4.686 4.740 -0.000 0.000 0.326 137 N C 0.754 176.407 175.510 0.238 0.000 0.742 137 N CA 0.496 53.620 53.050 0.124 0.000 0.558 137 N CB 0.735 39.277 38.487 0.092 0.000 2.406 137 N HN 0.885 nan 8.380 nan 0.000 1.113 138 H N -1.030 118.126 119.070 0.144 0.000 1.833 138 H HA -0.013 4.543 4.556 -0.000 0.000 0.119 138 H C -1.186 174.155 175.328 0.021 0.000 0.975 138 H CA -0.036 56.070 56.048 0.097 0.000 0.430 138 H CB -0.355 29.487 29.762 0.133 0.000 0.455 138 H HN 0.055 nan 8.280 nan 0.000 0.232 139 H N 1.193 120.284 119.070 0.036 0.000 2.708 139 H HA 0.433 4.989 4.556 -0.000 0.000 0.320 139 H C -0.940 174.357 175.328 -0.051 0.000 0.991 139 H CA -0.558 55.461 56.048 -0.048 0.000 1.243 139 H CB 1.059 30.786 29.762 -0.059 0.000 1.446 139 H HN 0.339 nan 8.280 nan 0.000 0.502 140 N N 1.631 120.314 118.700 -0.028 0.000 3.357 140 N HA 0.128 4.868 4.740 -0.000 0.000 0.206 140 N C -1.303 174.089 175.510 -0.196 0.000 1.458 140 N CA -0.504 52.492 53.050 -0.091 0.000 0.776 140 N CB 0.729 39.167 38.487 -0.081 0.000 1.626 140 N HN 0.295 nan 8.380 nan 0.000 0.644 141 T N 1.143 115.577 114.554 -0.201 0.000 2.859 141 T HA 0.562 4.912 4.350 -0.000 0.000 0.281 141 T C -0.730 173.770 174.700 -0.334 0.000 1.005 141 T CA -0.403 61.543 62.100 -0.256 0.000 1.025 141 T CB 1.272 70.036 68.868 -0.173 0.000 0.977 141 T HN 0.190 nan 8.240 nan 0.000 0.458 142 L N 3.673 124.631 121.223 -0.441 0.000 2.319 142 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 142 L C -0.795 175.988 176.870 -0.145 0.000 1.005 142 L CA -0.425 54.115 54.840 -0.499 0.000 0.828 142 L CB 1.567 43.051 42.059 -0.958 0.000 1.227 142 L HN 0.421 nan 8.230 nan 0.000 0.415 143 V N 3.288 123.210 119.914 0.014 0.000 2.370 143 V HA 0.306 4.426 4.120 -0.000 0.000 0.283 143 V C -0.255 175.979 176.094 0.234 0.000 1.023 143 V CA -0.651 61.750 62.300 0.169 0.000 0.857 143 V CB 1.552 33.420 31.823 0.075 0.000 0.985 143 V HN 0.864 nan 8.190 nan 0.000 0.443 144 c N 5.795 124.558 118.600 0.271 0.000 2.251 144 c HA 0.632 5.202 4.570 -0.000 0.000 0.323 144 c C 0.659 174.754 174.090 0.008 0.000 1.241 144 c CA -0.424 55.935 56.329 0.050 0.000 1.601 144 c CB -0.534 41.772 42.510 -0.339 0.000 2.251 144 c HN 0.885 nan 8.230 nan 0.000 0.488 145 S N 4.678 120.398 115.700 0.033 0.000 2.457 145 S HA 0.515 4.985 4.470 -0.000 0.000 0.289 145 S C -0.396 174.225 174.600 0.034 0.000 1.163 145 S CA -0.531 57.696 58.200 0.045 0.000 1.078 145 S CB 1.283 64.522 63.200 0.065 0.000 0.987 145 S HN 0.677 nan 8.310 nan 0.000 0.482 146 V N 3.823 123.767 119.914 0.050 0.000 2.304 146 V HA 0.496 4.616 4.120 -0.000 0.000 0.278 146 V C 0.565 176.806 176.094 0.245 0.000 1.018 146 V CA -0.634 61.695 62.300 0.048 0.000 0.814 146 V CB 0.583 32.341 31.823 -0.108 0.000 1.021 146 V HN 1.020 nan 8.190 nan 0.000 0.440 147 T N -0.159 114.543 114.554 0.246 0.000 2.927 147 T HA 0.473 4.822 4.350 -0.000 0.000 0.286 147 T C -0.043 174.854 174.700 0.328 0.000 1.040 147 T CA -0.504 61.774 62.100 0.297 0.000 1.010 147 T CB 1.621 70.581 68.868 0.153 0.000 1.177 147 T HN 0.566 nan 8.240 nan 0.000 0.546 148 D N 0.762 121.271 120.400 0.182 0.000 2.704 148 D HA -0.140 4.500 4.640 -0.000 0.000 0.232 148 D C -0.336 176.089 176.300 0.208 0.000 1.183 148 D CA 1.024 55.089 54.000 0.108 0.000 0.647 148 D CB -1.467 39.389 40.800 0.092 0.000 1.013 148 D HN 0.607 nan 8.370 nan 0.000 0.415 149 F N -1.220 118.823 119.950 0.155 0.000 2.575 149 F HA 0.791 5.318 4.527 -0.000 0.000 0.330 149 F C -0.607 175.404 175.800 0.351 0.000 1.056 149 F CA -1.407 56.716 58.000 0.205 0.000 0.964 149 F CB 1.546 40.645 39.000 0.165 0.000 1.258 149 F HN -0.080 nan 8.300 nan 0.000 0.484 150 Y N 1.238 121.781 120.300 0.405 0.000 2.458 150 Y HA 0.333 4.883 4.550 0.000 0.000 0.330 150 Y C -2.994 173.091 175.900 0.309 0.000 1.292 150 Y CA -2.046 56.265 58.100 0.351 0.000 1.262 150 Y CB 1.436 39.991 38.460 0.158 0.000 1.324 150 Y HN 0.566 nan 8.280 nan 0.000 0.468 151 P HA 0.133 nan 4.420 nan 0.000 0.278 151 P C -0.032 177.217 177.300 -0.085 0.000 1.270 151 P CA 0.954 63.746 63.100 -0.514 0.000 0.800 151 P CB 0.640 32.182 31.700 -0.263 0.000 1.142 152 A N -0.634 122.021 122.820 -0.275 0.000 2.016 152 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 152 A C 1.309 178.750 177.584 -0.239 0.000 1.162 152 A CA 0.713 52.499 52.037 -0.418 0.000 0.662 152 A CB -0.750 17.683 19.000 -0.944 0.000 0.812 152 A HN 0.527 nan 8.150 nan 0.000 0.450 153 K N 0.629 120.837 120.400 -0.319 0.000 2.412 153 K HA 0.391 4.711 4.320 -0.000 0.000 0.284 153 K C -0.839 175.487 176.600 -0.457 0.000 1.046 153 K CA 0.200 56.244 56.287 -0.405 0.000 0.999 153 K CB -0.002 32.171 32.500 -0.546 0.000 0.941 153 K HN 0.448 nan 8.250 nan 0.000 0.474 154 I N 2.365 122.766 120.570 -0.282 0.000 2.984 154 I HA 0.334 4.504 4.170 -0.000 0.000 0.303 154 I C -2.055 173.963 176.117 -0.165 0.000 1.381 154 I CA -0.849 60.302 61.300 -0.249 0.000 0.988 154 I CB 2.011 39.760 38.000 -0.419 0.000 1.307 154 I HN 0.636 nan 8.210 nan 0.000 0.460 155 K N 5.157 125.483 120.400 -0.125 0.000 2.507 155 K HA 0.683 5.002 4.320 -0.000 0.000 0.251 155 K C -2.156 174.400 176.600 -0.072 0.000 0.943 155 K CA -0.551 55.695 56.287 -0.068 0.000 0.794 155 K CB 2.181 34.680 32.500 -0.002 0.000 1.188 155 K HN 0.435 nan 8.250 nan 0.000 0.428 156 V N 3.981 123.848 119.914 -0.078 0.000 2.604 156 V HA 0.601 4.721 4.120 -0.000 0.000 0.305 156 V C -0.488 175.565 176.094 -0.068 0.000 1.043 156 V CA -0.868 61.372 62.300 -0.100 0.000 0.888 156 V CB 1.866 33.586 31.823 -0.173 0.000 0.995 156 V HN 0.762 nan 8.190 nan 0.000 0.429 157 R N 1.767 122.243 120.500 -0.041 0.000 2.651 157 R HA 0.460 4.800 4.340 -0.000 0.000 0.278 157 R C -1.761 174.507 176.300 -0.053 0.000 1.010 157 R CA -0.553 55.534 56.100 -0.021 0.000 0.896 157 R CB 2.354 32.724 30.300 0.117 0.000 1.211 157 R HN 0.713 nan 8.270 nan 0.000 0.456 158 W N 2.029 123.291 121.300 -0.064 0.000 2.415 158 W HA 0.516 5.176 4.660 -0.000 0.000 0.355 158 W C -0.597 175.753 176.519 -0.282 0.000 1.161 158 W CA -0.237 57.102 57.345 -0.009 0.000 1.315 158 W CB 1.021 30.466 29.460 -0.024 0.000 1.261 158 W HN 0.316 nan 8.180 nan 0.000 0.636 159 F N 1.327 121.585 119.950 0.513 0.000 2.605 159 F HA 0.281 4.807 4.527 -0.000 0.000 0.320 159 F C -0.190 175.716 175.800 0.176 0.000 1.159 159 F CA -1.146 57.006 58.000 0.253 0.000 0.999 159 F CB 1.669 40.766 39.000 0.162 0.000 1.258 159 F HN 0.083 nan 8.300 nan 0.000 0.464 160 R N 3.153 123.727 120.500 0.123 0.000 2.198 160 R HA 0.229 4.569 4.340 -0.000 0.000 0.339 160 R C 0.343 176.548 176.300 -0.158 0.000 1.020 160 R CA -0.289 55.675 56.100 -0.227 0.000 0.864 160 R CB 0.247 30.417 30.300 -0.217 0.000 1.105 160 R HN 0.847 nan 8.270 nan 0.000 0.463 161 N N 2.662 121.227 118.700 -0.225 0.000 2.649 161 N HA -0.293 4.447 4.740 -0.000 0.000 0.255 161 N C 0.258 175.759 175.510 -0.014 0.000 0.991 161 N CA 1.402 54.400 53.050 -0.087 0.000 0.814 161 N CB -0.532 37.883 38.487 -0.121 0.000 0.960 161 N HN 0.869 nan 8.380 nan 0.000 0.551 162 G N -2.127 106.706 108.800 0.055 0.000 2.467 162 G HA2 0.008 3.968 3.960 -0.000 0.000 0.103 162 G HA3 0.008 3.968 3.960 -0.000 0.000 0.103 162 G C -0.895 174.116 174.900 0.186 0.000 1.456 162 G CA -0.164 44.981 45.100 0.074 0.000 1.071 162 G HN 0.427 nan 8.290 nan 0.000 0.307 163 Q N 0.845 120.751 119.800 0.176 0.000 2.171 163 Q HA 0.648 4.987 4.340 -0.000 0.000 0.217 163 Q C -0.180 175.933 176.000 0.188 0.000 0.995 163 Q CA -0.460 55.480 55.803 0.230 0.000 0.979 163 Q CB 1.234 30.025 28.738 0.088 0.000 1.152 163 Q HN 0.524 nan 8.270 nan 0.000 0.525 164 E N 0.592 120.757 120.200 -0.059 0.000 2.338 164 E HA 0.130 4.480 4.350 -0.000 0.000 0.272 164 E C -0.966 175.455 176.600 -0.298 0.000 1.029 164 E CA -0.214 55.800 56.400 -0.645 0.000 0.872 164 E CB 0.728 30.083 29.700 -0.576 0.000 1.015 164 E HN 0.375 nan 8.360 nan 0.000 0.417 165 E N 2.011 122.041 120.200 -0.284 0.000 2.195 165 E HA 0.232 4.582 4.350 -0.000 0.000 0.271 165 E C -0.304 176.247 176.600 -0.082 0.000 0.923 165 E CA -0.371 55.961 56.400 -0.114 0.000 0.790 165 E CB 1.576 31.248 29.700 -0.047 0.000 1.155 165 E HN 0.536 nan 8.360 nan 0.000 0.402 166 T N -0.064 114.459 114.554 -0.052 0.000 2.980 166 T HA 0.168 4.518 4.350 -0.000 0.000 0.252 166 T C 0.728 175.418 174.700 -0.015 0.000 0.962 166 T CA 0.382 62.465 62.100 -0.028 0.000 0.932 166 T CB -0.508 68.340 68.868 -0.034 0.000 1.188 166 T HN 0.364 nan 8.240 nan 0.000 0.500 167 V N 0.881 120.781 119.914 -0.024 0.000 2.811 167 V HA 0.673 4.793 4.120 -0.000 0.000 0.302 167 V C 1.477 177.553 176.094 -0.030 0.000 1.063 167 V CA 0.196 62.483 62.300 -0.023 0.000 1.088 167 V CB -0.030 31.779 31.823 -0.024 0.000 0.982 167 V HN 1.032 nan 8.190 nan 0.000 0.485 168 G N 2.378 111.160 108.800 -0.029 0.000 2.225 168 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.267 168 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.267 168 G C 0.094 174.968 174.900 -0.044 0.000 1.024 168 G CA 0.487 45.561 45.100 -0.044 0.000 0.784 168 G HN 2.300 nan 8.290 nan 0.000 0.507 169 V N -2.823 117.087 119.914 -0.006 0.000 2.398 169 V HA 0.917 5.036 4.120 -0.000 0.000 0.286 169 V C 0.023 176.145 176.094 0.047 0.000 1.026 169 V CA -0.365 61.964 62.300 0.047 0.000 0.868 169 V CB 2.033 33.913 31.823 0.095 0.000 0.982 169 V HN 0.620 nan 8.190 nan 0.000 0.443 170 S N 3.759 119.499 115.700 0.067 0.000 2.677 170 S HA 0.716 5.186 4.470 -0.000 0.000 0.283 170 S C -0.310 174.327 174.600 0.063 0.000 1.159 170 S CA -0.480 57.747 58.200 0.046 0.000 1.001 170 S CB 1.663 64.874 63.200 0.018 0.000 1.032 170 S HN 1.366 nan 8.310 nan 0.000 0.487 171 S N 1.290 117.017 115.700 0.045 0.000 2.500 171 S HA 0.734 5.203 4.470 -0.000 0.000 0.301 171 S C 0.334 174.950 174.600 0.027 0.000 1.092 171 S CA -0.712 57.512 58.200 0.039 0.000 1.030 171 S CB 1.180 64.394 63.200 0.023 0.000 1.031 171 S HN 0.751 nan 8.310 nan 0.000 0.483 172 T N 1.316 115.890 114.554 0.033 0.000 2.640 172 T HA 0.243 4.593 4.350 -0.000 0.000 0.316 172 T C 0.440 175.155 174.700 0.024 0.000 1.036 172 T CA -0.158 61.960 62.100 0.030 0.000 1.009 172 T CB -0.111 68.782 68.868 0.042 0.000 1.017 172 T HN 0.779 nan 8.240 nan 0.000 0.530 173 Q N -0.259 119.553 119.800 0.020 0.000 2.225 173 Q HA 0.350 4.690 4.340 -0.000 0.000 0.177 173 Q C 1.980 177.991 176.000 0.019 0.000 1.073 173 Q CA -0.245 55.562 55.803 0.007 0.000 1.134 173 Q CB 0.323 29.059 28.738 -0.002 0.000 1.210 173 Q HN 0.748 nan 8.270 nan 0.000 0.599 174 L N -1.243 119.972 121.223 -0.013 0.000 1.978 174 L HA -0.152 4.187 4.340 -0.000 0.000 0.218 174 L C 0.430 177.332 176.870 0.054 0.000 1.075 174 L CA 0.845 55.664 54.840 -0.034 0.000 0.767 174 L CB -0.573 41.387 42.059 -0.165 0.000 0.890 174 L HN 0.522 nan 8.230 nan 0.000 0.434 175 I N 0.482 121.091 120.570 0.065 0.000 7.265 175 I HA -0.197 3.973 4.170 -0.000 0.000 0.126 175 I C 0.515 176.733 176.117 0.169 0.000 1.836 175 I CA 0.898 62.254 61.300 0.093 0.000 2.040 175 I CB -1.377 36.672 38.000 0.082 0.000 3.621 175 I HN 0.610 nan 8.210 nan 0.000 0.170 176 R N 4.486 125.101 120.500 0.191 0.000 2.539 176 R HA 0.249 4.589 4.340 -0.000 0.000 0.275 176 R C 1.186 177.463 176.300 -0.038 0.000 1.077 176 R CA -0.298 55.893 56.100 0.151 0.000 1.097 176 R CB 0.719 31.106 30.300 0.145 0.000 1.018 176 R HN 0.410 nan 8.270 nan 0.000 0.483 177 N N 1.344 119.945 118.700 -0.165 0.000 2.205 177 N HA 0.101 4.841 4.740 -0.000 0.000 0.201 177 N C 0.737 176.170 175.510 -0.129 0.000 1.128 177 N CA 0.814 53.792 53.050 -0.121 0.000 0.867 177 N CB 1.350 39.766 38.487 -0.118 0.000 0.996 177 N HN 0.892 nan 8.380 nan 0.000 0.503 178 G N 1.940 110.627 108.800 -0.189 0.000 2.299 178 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.237 178 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.237 178 G C 0.234 175.016 174.900 -0.197 0.000 1.027 178 G CA 0.536 45.526 45.100 -0.183 0.000 0.619 178 G HN 0.503 nan 8.290 nan 0.000 0.513 179 D N -1.141 119.174 120.400 -0.141 0.000 2.561 179 D HA 0.352 4.992 4.640 -0.000 0.000 0.232 179 D C 0.663 177.033 176.300 0.116 0.000 1.198 179 D CA -0.746 53.259 54.000 0.008 0.000 0.826 179 D CB -0.811 39.994 40.800 0.010 0.000 0.992 179 D HN 0.743 nan 8.370 nan 0.000 0.490 180 W N -0.085 121.023 121.300 -0.321 0.000 3.653 180 W HA -0.223 4.437 4.660 -0.000 0.000 0.339 180 W C -0.213 176.024 176.519 -0.471 0.000 1.296 180 W CA 0.671 57.745 57.345 -0.452 0.000 0.693 180 W CB -2.742 26.407 29.460 -0.518 0.000 2.388 180 W HN 0.330 nan 8.180 nan 0.000 1.300 181 T N -2.915 111.414 114.554 -0.376 0.000 2.956 181 T HA 0.785 5.135 4.350 -0.000 0.000 0.312 181 T C -0.643 173.649 174.700 -0.680 0.000 1.151 181 T CA -0.939 60.945 62.100 -0.360 0.000 1.024 181 T CB 1.986 70.764 68.868 -0.150 0.000 1.140 181 T HN -0.043 nan 8.240 nan 0.000 0.473 182 F N 1.030 120.638 119.950 -0.570 0.000 2.557 182 F HA 0.777 5.304 4.527 0.000 0.000 0.336 182 F C 0.230 175.388 175.800 -1.070 0.000 1.058 182 F CA -0.716 56.736 58.000 -0.914 0.000 0.988 182 F CB 2.113 40.386 39.000 -1.211 0.000 1.275 182 F HN 0.891 nan 8.300 nan 0.000 0.488 183 Q N 0.277 119.955 119.800 -0.204 0.000 2.352 183 Q HA 0.696 5.036 4.340 -0.000 0.000 0.270 183 Q C -2.408 173.798 176.000 0.344 0.000 1.006 183 Q CA -0.929 55.035 55.803 0.268 0.000 0.880 183 Q CB 2.429 31.251 28.738 0.140 0.000 1.392 183 Q HN 0.600 nan 8.270 nan 0.000 0.401 184 V N 3.486 123.654 119.914 0.423 0.000 2.686 184 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 184 V C -1.829 174.338 176.094 0.122 0.000 1.065 184 V CA -0.695 61.738 62.300 0.221 0.000 0.894 184 V CB 1.917 33.859 31.823 0.199 0.000 1.004 184 V HN 0.800 nan 8.190 nan 0.000 0.424 185 L N 6.754 128.029 121.223 0.086 0.000 2.309 185 L HA 0.690 5.030 4.340 -0.000 0.000 0.282 185 L C -0.252 176.651 176.870 0.055 0.000 1.036 185 L CA -0.205 54.674 54.840 0.065 0.000 0.806 185 L CB 1.814 43.911 42.059 0.065 0.000 1.220 185 L HN 0.484 nan 8.230 nan 0.000 0.429 186 V N 4.009 123.961 119.914 0.062 0.000 2.419 186 V HA 0.449 4.569 4.120 -0.000 0.000 0.287 186 V C -0.028 176.238 176.094 0.286 0.000 1.017 186 V CA -0.598 61.766 62.300 0.106 0.000 0.844 186 V CB 1.327 33.142 31.823 -0.013 0.000 1.011 186 V HN 0.650 nan 8.190 nan 0.000 0.429 187 M N 5.096 124.834 119.600 0.231 0.000 2.291 187 M HA 0.660 5.140 4.480 -0.000 0.000 0.324 187 M C -0.693 175.699 176.300 0.154 0.000 1.148 187 M CA -0.438 54.971 55.300 0.181 0.000 1.104 187 M CB 1.318 33.944 32.600 0.044 0.000 1.483 187 M HN 0.537 nan 8.290 nan 0.000 0.467 188 L N 1.342 122.476 121.223 -0.149 0.000 2.491 188 L HA 0.521 4.861 4.340 -0.000 0.000 0.267 188 L C -1.192 175.439 176.870 -0.398 0.000 0.971 188 L CA -0.395 54.170 54.840 -0.458 0.000 0.857 188 L CB 1.469 42.723 42.059 -1.342 0.000 1.226 188 L HN 0.566 nan 8.230 nan 0.000 0.408 189 E N 4.665 124.713 120.200 -0.253 0.000 2.217 189 E HA 0.574 4.924 4.350 -0.000 0.000 0.279 189 E C -0.411 176.061 176.600 -0.212 0.000 1.068 189 E CA 0.305 56.583 56.400 -0.204 0.000 0.882 189 E CB 0.552 30.176 29.700 -0.126 0.000 1.039 189 E HN 0.641 nan 8.360 nan 0.000 0.418 190 M N 0.752 120.212 119.600 -0.233 0.000 3.331 190 M HA 0.610 5.090 4.480 -0.000 0.000 0.281 190 M C -1.013 175.204 176.300 -0.137 0.000 1.338 190 M CA -0.699 54.486 55.300 -0.192 0.000 0.827 190 M CB 1.669 34.075 32.600 -0.325 0.000 1.674 190 M HN -0.017 nan 8.290 nan 0.000 0.477 191 T N 1.817 116.336 114.554 -0.058 0.000 2.937 191 T HA 0.711 5.061 4.350 -0.000 0.000 0.297 191 T C -2.969 171.777 174.700 0.077 0.000 0.991 191 T CA -0.814 61.285 62.100 -0.002 0.000 0.990 191 T CB 1.945 70.831 68.868 0.030 0.000 0.991 191 T HN 0.617 nan 8.240 nan 0.000 0.440 192 P HA 0.501 nan 4.420 nan 0.000 0.285 192 P C -0.910 176.507 177.300 0.194 0.000 1.259 192 P CA -0.717 62.515 63.100 0.220 0.000 0.794 192 P CB 1.220 33.081 31.700 0.270 0.000 0.940 193 R N 1.765 122.398 120.500 0.221 0.000 2.795 193 R HA 0.438 4.778 4.340 -0.000 0.000 0.275 193 R C 0.132 176.506 176.300 0.124 0.000 0.981 193 R CA -1.085 55.097 56.100 0.138 0.000 0.917 193 R CB 2.077 32.440 30.300 0.106 0.000 1.202 193 R HN 0.411 nan 8.270 nan 0.000 0.469 194 R N 0.589 121.137 120.500 0.079 0.000 2.523 194 R HA -0.007 4.333 4.340 -0.000 0.000 0.281 194 R C 0.938 177.268 176.300 0.050 0.000 0.969 194 R CA 1.628 57.760 56.100 0.055 0.000 1.093 194 R CB 0.033 30.354 30.300 0.035 0.000 0.917 194 R HN 1.036 nan 8.270 nan 0.000 0.408 195 G N 1.916 110.740 108.800 0.040 0.000 2.267 195 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.257 195 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.257 195 G C -0.003 174.923 174.900 0.044 0.000 0.998 195 G CA 0.072 45.191 45.100 0.030 0.000 0.620 195 G HN 0.654 nan 8.290 nan 0.000 0.529 196 E N 0.337 120.587 120.200 0.082 0.000 2.415 196 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 196 E C -0.190 176.501 176.600 0.152 0.000 0.995 196 E CA 0.286 56.736 56.400 0.083 0.000 0.915 196 E CB 1.475 31.284 29.700 0.182 0.000 0.951 196 E HN 0.226 nan 8.360 nan 0.000 0.449 197 V N 4.945 124.893 119.914 0.056 0.000 2.380 197 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 197 V C -0.958 175.245 176.094 0.182 0.000 1.015 197 V CA -0.849 61.556 62.300 0.175 0.000 0.834 197 V CB 0.023 31.907 31.823 0.103 0.000 1.009 197 V HN 0.508 nan 8.190 nan 0.000 0.428 198 Y N 2.490 122.996 120.300 0.343 0.000 2.352 198 Y HA 0.727 5.277 4.550 -0.000 0.000 0.326 198 Y C 0.920 177.094 175.900 0.456 0.000 1.166 198 Y CA -0.499 57.823 58.100 0.371 0.000 1.182 198 Y CB 2.053 40.680 38.460 0.277 0.000 1.216 198 Y HN 0.727 nan 8.280 nan 0.000 0.474 199 T N -1.566 113.393 114.554 0.676 0.000 2.900 199 T HA 0.469 4.819 4.350 -0.000 0.000 0.303 199 T C -1.461 173.526 174.700 0.478 0.000 1.142 199 T CA -0.873 61.529 62.100 0.505 0.000 1.007 199 T CB 1.192 70.241 68.868 0.302 0.000 1.156 199 T HN 0.772 nan 8.240 nan 0.000 0.490 200 c N 2.533 121.231 118.600 0.162 0.000 2.298 200 c HA 0.673 5.243 4.570 -0.000 0.000 0.323 200 c C -0.386 173.703 174.090 -0.001 0.000 1.284 200 c CA -0.375 55.844 56.329 -0.183 0.000 1.577 200 c CB -1.027 41.171 42.510 -0.519 0.000 2.249 200 c HN 1.101 nan 8.230 nan 0.000 0.497 201 H N 3.689 122.743 119.070 -0.025 0.000 2.597 201 H HA 0.656 5.212 4.556 -0.000 0.000 0.303 201 H C -0.524 174.768 175.328 -0.060 0.000 1.057 201 H CA 0.081 56.131 56.048 0.003 0.000 1.261 201 H CB 0.862 30.718 29.762 0.158 0.000 1.397 201 H HN 0.542 nan 8.280 nan 0.000 0.461 202 V N 5.241 124.998 119.914 -0.262 0.000 2.815 202 V HA 0.423 4.543 4.120 -0.000 0.000 0.314 202 V C -0.576 175.363 176.094 -0.258 0.000 1.064 202 V CA -0.737 61.429 62.300 -0.223 0.000 0.952 202 V CB 1.829 33.528 31.823 -0.207 0.000 1.020 202 V HN 0.967 nan 8.190 nan 0.000 0.439 203 E N 3.233 123.335 120.200 -0.162 0.000 2.378 203 E HA 0.537 4.887 4.350 -0.000 0.000 0.283 203 E C -0.254 176.365 176.600 0.032 0.000 0.979 203 E CA -0.500 55.842 56.400 -0.097 0.000 0.795 203 E CB 2.014 31.668 29.700 -0.076 0.000 1.221 203 E HN 0.733 nan 8.360 nan 0.000 0.428 204 H N 1.366 120.383 119.070 -0.089 0.000 4.637 204 H HA -0.138 4.418 4.556 -0.000 0.000 0.089 204 H C -1.689 173.626 175.328 -0.022 0.000 0.629 204 H CA 1.841 57.858 56.048 -0.052 0.000 0.893 204 H CB -2.197 27.535 29.762 -0.051 0.000 0.405 204 H HN 0.488 nan 8.280 nan 0.000 0.814 205 P HA -0.197 nan 4.420 nan 0.000 0.235 205 P C 0.742 178.189 177.300 0.244 0.000 1.116 205 P CA 3.983 67.349 63.100 0.443 0.000 0.991 205 P CB -0.250 31.605 31.700 0.258 0.000 0.764 206 S N -5.126 110.644 115.700 0.117 0.000 2.822 206 S HA 0.161 4.631 4.470 -0.000 0.000 0.251 206 S C -0.314 174.289 174.600 0.006 0.000 0.946 206 S CA -0.466 57.768 58.200 0.056 0.000 1.377 206 S CB 0.144 63.397 63.200 0.088 0.000 1.230 206 S HN -0.119 nan 8.310 nan 0.000 0.671 207 L N 3.812 125.026 121.223 -0.015 0.000 2.283 207 L HA 0.396 4.736 4.340 -0.000 0.000 0.287 207 L C 1.431 178.265 176.870 -0.060 0.000 1.073 207 L CA 0.056 54.874 54.840 -0.037 0.000 0.822 207 L CB 0.147 42.176 42.059 -0.050 0.000 1.186 207 L HN 0.354 nan 8.230 nan 0.000 0.436 208 K N 0.719 121.090 120.400 -0.048 0.000 2.515 208 K HA 0.049 4.369 4.320 -0.000 0.000 0.196 208 K C 0.041 176.612 176.600 -0.048 0.000 1.038 208 K CA 0.341 56.598 56.287 -0.051 0.000 0.967 208 K CB 0.125 32.604 32.500 -0.035 0.000 0.780 208 K HN 0.410 nan 8.250 nan 0.000 0.483 209 S N 1.115 116.784 115.700 -0.051 0.000 2.546 209 S HA 0.319 4.789 4.470 -0.000 0.000 0.272 209 S C -2.853 171.698 174.600 -0.081 0.000 1.140 209 S CA -1.373 56.797 58.200 -0.051 0.000 0.920 209 S CB 2.198 65.375 63.200 -0.038 0.000 1.083 209 S HN -0.085 nan 8.310 nan 0.000 0.476 210 P HA 0.162 nan 4.420 nan 0.000 0.261 210 P C -0.121 177.020 177.300 -0.265 0.000 1.203 210 P CA -0.172 62.784 63.100 -0.240 0.000 0.767 210 P CB -0.072 31.444 31.700 -0.307 0.000 0.785 211 I N 1.569 121.996 120.570 -0.238 0.000 2.823 211 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 211 I C -0.175 175.825 176.117 -0.195 0.000 1.091 211 I CA -0.164 61.037 61.300 -0.165 0.000 1.365 211 I CB 1.336 39.272 38.000 -0.108 0.000 1.427 211 I HN 0.307 nan 8.210 nan 0.000 0.583 212 T N 2.841 117.340 114.554 -0.090 0.000 2.933 212 T HA 0.676 5.026 4.350 -0.000 0.000 0.305 212 T C -0.871 173.837 174.700 0.014 0.000 1.092 212 T CA -0.684 61.398 62.100 -0.029 0.000 1.008 212 T CB 1.590 70.469 68.868 0.019 0.000 1.102 212 T HN 0.549 nan 8.240 nan 0.000 0.469 213 V N 2.324 122.267 119.914 0.048 0.000 2.656 213 V HA 0.512 4.632 4.120 -0.000 0.000 0.307 213 V C -0.355 175.842 176.094 0.171 0.000 1.051 213 V CA -0.821 61.533 62.300 0.090 0.000 0.893 213 V CB 1.898 33.771 31.823 0.082 0.000 0.999 213 V HN 1.006 nan 8.190 nan 0.000 0.426 214 E N 2.845 123.152 120.200 0.178 0.000 2.204 214 E HA 0.296 4.646 4.350 -0.000 0.000 0.276 214 E C -1.472 175.313 176.600 0.307 0.000 0.974 214 E CA -0.531 56.012 56.400 0.237 0.000 0.815 214 E CB 2.176 31.964 29.700 0.147 0.000 1.119 214 E HN 0.654 nan 8.360 nan 0.000 0.393 215 W N 4.649 126.073 121.300 0.208 0.000 2.394 215 W HA 0.276 4.936 4.660 -0.000 0.000 0.312 215 W C -0.268 176.355 176.519 0.173 0.000 0.981 215 W CA -0.714 56.739 57.345 0.180 0.000 1.519 215 W CB 0.453 30.035 29.460 0.202 0.000 1.304 215 W HN 0.315 nan 8.180 nan 0.000 0.412 216 K N 3.890 124.155 120.400 -0.224 0.000 2.440 216 K HA 0.329 4.649 4.320 -0.000 0.000 0.270 216 K C 1.104 177.441 176.600 -0.439 0.000 0.980 216 K CA 0.643 56.794 56.287 -0.226 0.000 0.953 216 K CB 0.527 32.918 32.500 -0.183 0.000 0.925 216 K HN 0.644 nan 8.250 nan 0.000 0.497 217 A N 0.000 122.721 122.820 -0.164 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 217 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 217 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486