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_B 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 0.000 175.795 175.800 -0.009 0.000 0.967 1 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 1 F CB 0.000 38.930 39.000 -0.116 0.000 1.145 2 E N 2.314 122.621 120.200 0.179 0.000 2.259 2 E HA 0.726 5.062 4.350 -0.024 0.000 0.281 2 E C -0.664 176.121 176.600 0.307 0.000 1.027 2 E CA -0.249 56.254 56.400 0.172 0.000 0.838 2 E CB 1.387 31.155 29.700 0.115 0.000 1.066 2 E HN 0.741 nan 8.360 nan 0.000 0.401 3 A N 4.164 127.118 122.820 0.223 0.000 2.304 3 A HA 0.451 4.756 4.320 -0.024 0.000 0.301 3 A C -0.366 177.354 177.584 0.227 0.000 1.132 3 A CA -0.620 51.573 52.037 0.260 0.000 0.819 3 A CB 0.868 19.957 19.000 0.149 0.000 1.094 3 A HN 0.639 nan 8.150 nan 0.000 0.492 4 Q N 1.047 121.001 119.800 0.258 0.000 2.235 4 Q HA 0.460 4.786 4.340 -0.024 0.000 0.250 4 Q C -0.267 175.798 176.000 0.108 0.000 0.909 4 Q CA -0.248 55.612 55.803 0.094 0.000 0.910 4 Q CB 0.871 29.601 28.738 -0.013 0.000 1.223 4 Q HN 0.662 nan 8.270 nan 0.000 0.432 5 K N 1.450 121.895 120.400 0.075 0.000 2.138 5 K HA 0.792 5.097 4.320 -0.024 0.000 0.263 5 K C -1.004 175.667 176.600 0.117 0.000 0.965 5 K CA -0.839 55.509 56.287 0.102 0.000 0.868 5 K CB 1.495 34.047 32.500 0.086 0.000 1.083 5 K HN 0.529 nan 8.250 nan 0.000 0.443 6 A N 3.406 126.341 122.820 0.192 0.000 2.366 6 A HA 0.238 4.543 4.320 -0.024 0.000 0.272 6 A C -0.609 177.130 177.584 0.259 0.000 1.135 6 A CA -0.634 51.574 52.037 0.285 0.000 0.804 6 A CB 0.183 19.425 19.000 0.404 0.000 1.064 6 A HN 0.780 nan 8.150 nan 0.000 0.499 7 K N 1.145 121.613 120.400 0.113 0.000 2.118 7 K HA 0.597 4.903 4.320 -0.024 0.000 0.267 7 K C -0.168 176.177 176.600 -0.424 0.000 0.991 7 K CA -0.269 55.963 56.287 -0.092 0.000 0.916 7 K CB 1.853 34.300 32.500 -0.087 0.000 1.041 7 K HN 0.741 nan 8.250 nan 0.000 0.455 8 A N 2.721 125.153 122.820 -0.647 0.000 2.317 8 A HA 0.354 4.660 4.320 -0.024 0.000 0.327 8 A C -0.655 176.673 177.584 -0.427 0.000 1.178 8 A CA -0.952 50.519 52.037 -0.943 0.000 0.817 8 A CB 0.433 18.840 19.000 -0.989 0.000 1.189 8 A HN 0.694 nan 8.150 nan 0.000 0.489 9 N N 1.785 120.210 118.700 -0.458 0.000 2.524 9 N HA 0.201 4.927 4.740 -0.024 0.000 0.283 9 N C -0.405 174.966 175.510 -0.233 0.000 1.142 9 N CA -0.143 52.508 53.050 -0.664 0.000 0.984 9 N CB 0.872 38.268 38.487 -1.817 0.000 1.155 9 N HN 0.569 nan 8.380 nan 0.000 0.467 10 K N 0.694 121.110 120.400 0.027 0.000 2.295 10 K HA 0.275 4.581 4.320 -0.024 0.000 0.270 10 K C -0.092 176.849 176.600 0.567 0.000 1.011 10 K CA -0.317 56.113 56.287 0.238 0.000 0.953 10 K CB 0.633 33.226 32.500 0.156 0.000 0.956 10 K HN 0.592 nan 8.250 nan 0.000 0.477 11 A N 2.549 125.591 122.820 0.369 0.000 2.362 11 A HA 0.230 4.536 4.320 -0.024 0.000 0.276 11 A C 0.299 177.905 177.584 0.036 0.000 1.153 11 A CA -0.760 51.419 52.037 0.237 0.000 0.813 11 A CB 0.018 19.101 19.000 0.139 0.000 1.081 11 A HN 0.590 nan 8.150 nan 0.000 0.507 12 V N 1.812 121.657 119.914 -0.114 0.000 3.061 12 V HA -0.000 4.105 4.120 -0.024 0.000 0.306 12 V C 1.143 177.125 176.094 -0.188 0.000 1.118 12 V CA 0.858 63.005 62.300 -0.255 0.000 1.231 12 V CB -0.421 31.158 31.823 -0.407 0.000 0.956 12 V HN 1.117 nan 8.190 nan 0.000 0.499 13 D N 3.289 123.573 120.400 -0.193 0.000 4.769 13 D HA -0.287 4.339 4.640 -0.024 0.000 0.434 13 D C 1.303 177.530 176.300 -0.123 0.000 1.471 13 D CA 3.928 57.843 54.000 -0.141 0.000 1.222 13 D CB -0.770 39.944 40.800 -0.143 0.000 0.703 13 D HN 2.440 nan 8.370 nan 0.000 0.751 14 G N -1.560 107.159 108.800 -0.135 0.000 2.368 14 G HA2 -0.085 3.861 3.960 -0.024 0.000 0.290 14 G HA3 -0.085 3.861 3.960 -0.024 0.000 0.290 14 G C 0.888 175.718 174.900 -0.116 0.000 1.098 14 G CA 0.683 45.703 45.100 -0.132 0.000 1.073 14 G HN 0.869 nan 8.290 nan 0.000 0.511 15 G N 0.348 109.086 108.800 -0.103 0.000 2.597 15 G HA2 0.282 4.228 3.960 -0.024 0.000 0.222 15 G HA3 0.282 4.228 3.960 -0.024 0.000 0.222 15 G C 1.714 176.563 174.900 -0.084 0.000 1.135 15 G CA 2.025 47.073 45.100 -0.086 0.000 0.759 15 G HN 2.474 nan 8.290 nan 0.000 0.595 16 G N -1.643 107.100 108.800 -0.094 0.000 2.245 16 G HA2 0.347 4.293 3.960 -0.024 0.000 0.116 16 G HA3 0.347 4.293 3.960 -0.024 0.000 0.116 16 G C 0.411 175.264 174.900 -0.078 0.000 1.054 16 G CA 0.024 45.068 45.100 -0.093 0.000 0.728 16 G HN 1.175 nan 8.290 nan 0.000 0.483 17 G N 0.274 109.026 108.800 -0.080 0.000 2.265 17 G HA2 0.426 4.371 3.960 -0.024 0.000 0.240 17 G HA3 0.426 4.371 3.960 -0.024 0.000 0.240 17 G C 0.643 175.513 174.900 -0.051 0.000 1.270 17 G CA 0.887 45.950 45.100 -0.062 0.000 0.901 17 G HN 1.221 nan 8.290 nan 0.000 0.507 18 S N 2.990 118.669 115.700 -0.034 0.000 2.701 18 S HA 0.156 4.611 4.470 -0.024 0.000 0.317 18 S C 0.710 175.304 174.600 -0.010 0.000 1.149 18 S CA -0.887 57.302 58.200 -0.019 0.000 1.052 18 S CB -0.338 62.854 63.200 -0.013 0.000 1.257 18 S HN 0.392 nan 8.310 nan 0.000 0.532 19 L N 6.483 127.703 121.223 -0.004 0.000 2.600 19 L HA 0.163 4.488 4.340 -0.024 0.000 0.278 19 L C 0.494 177.375 176.870 0.019 0.000 1.139 19 L CA 0.265 55.110 54.840 0.008 0.000 0.933 19 L CB -0.010 42.060 42.059 0.018 0.000 1.266 19 L HN 0.404 nan 8.230 nan 0.000 0.471 20 V N 7.163 127.085 119.914 0.013 0.000 2.975 20 V HA -0.097 4.009 4.120 -0.024 0.000 0.300 20 V C -1.462 174.646 176.094 0.023 0.000 1.186 20 V CA -0.763 61.546 62.300 0.015 0.000 1.311 20 V CB -0.293 31.537 31.823 0.011 0.000 0.917 20 V HN 0.699 nan 8.190 nan 0.000 0.512 21 P HA 0.064 nan 4.420 nan 0.000 0.266 21 P C 0.123 177.439 177.300 0.026 0.000 1.186 21 P CA 0.382 63.497 63.100 0.026 0.000 0.767 21 P CB 0.482 32.194 31.700 0.020 0.000 0.820 22 R N 1.473 121.991 120.500 0.030 0.000 2.548 22 R HA 0.536 4.862 4.340 -0.024 0.000 0.107 22 R C 0.468 176.783 176.300 0.024 0.000 1.296 22 R CA -0.161 55.956 56.100 0.029 0.000 1.097 22 R CB -0.280 30.043 30.300 0.038 0.000 0.937 22 R HN 0.515 nan 8.270 nan 0.000 0.400 23 G N 1.426 110.241 108.800 0.026 0.000 3.881 23 G HA2 0.369 4.315 3.960 -0.024 0.000 0.319 23 G HA3 0.369 4.315 3.960 -0.024 0.000 0.319 23 G C -0.364 174.547 174.900 0.019 0.000 1.472 23 G CA -0.273 44.839 45.100 0.020 0.000 0.851 23 G HN 0.182 nan 8.290 nan 0.000 0.495 24 S N -0.359 115.352 115.700 0.018 0.000 2.305 24 S HA 0.853 5.308 4.470 -0.024 0.000 0.239 24 S C 0.925 175.528 174.600 0.006 0.000 1.259 24 S CA 0.325 58.534 58.200 0.014 0.000 0.998 24 S CB 0.731 63.940 63.200 0.015 0.000 0.967 24 S HN 1.184 nan 8.310 nan 0.000 0.469 25 G N -2.415 106.385 108.800 -0.001 0.000 2.548 25 G HA2 0.603 4.549 3.960 -0.024 0.000 0.301 25 G HA3 0.603 4.549 3.960 -0.024 0.000 0.301 25 G C -0.595 174.299 174.900 -0.010 0.000 1.349 25 G CA 0.020 45.118 45.100 -0.004 0.000 0.792 25 G HN 1.094 nan 8.290 nan 0.000 0.481 26 G N -2.479 106.316 108.800 -0.009 0.000 2.498 26 G HA2 0.615 4.560 3.960 -0.024 0.000 0.181 26 G HA3 0.615 4.560 3.960 -0.024 0.000 0.181 26 G C 0.779 175.674 174.900 -0.008 0.000 1.169 26 G CA 1.412 46.505 45.100 -0.012 0.000 0.992 26 G HN 2.486 nan 8.290 nan 0.000 0.490 27 G N -1.191 107.604 108.800 -0.007 0.000 2.143 27 G HA2 0.478 4.424 3.960 -0.024 0.000 0.248 27 G HA3 0.478 4.424 3.960 -0.024 0.000 0.248 27 G C 1.242 176.139 174.900 -0.004 0.000 0.991 27 G CA 1.204 46.301 45.100 -0.005 0.000 0.689 27 G HN 2.731 nan 8.290 nan 0.000 0.522 28 G N -2.013 106.784 108.800 -0.005 0.000 2.496 28 G HA2 0.600 4.545 3.960 -0.024 0.000 0.220 28 G HA3 0.600 4.545 3.960 -0.024 0.000 0.220 28 G C -0.331 174.570 174.900 0.002 0.000 3.253 28 G CA 0.534 45.633 45.100 -0.002 0.000 0.843 28 G HN 1.454 nan 8.290 nan 0.000 0.512 29 S N 0.205 115.908 115.700 0.005 0.000 3.319 29 S HA 0.809 5.264 4.470 -0.024 0.000 0.310 29 S C -0.333 174.278 174.600 0.018 0.000 1.223 29 S CA -0.419 57.795 58.200 0.022 0.000 1.189 29 S CB 1.680 64.885 63.200 0.008 0.000 1.514 29 S HN 0.648 nan 8.310 nan 0.000 0.554 30 E N -0.201 119.989 120.200 -0.017 0.000 2.090 30 E HA 0.358 4.694 4.350 -0.024 0.000 0.221 30 E C -1.820 174.531 176.600 -0.416 0.000 1.323 30 E CA -0.893 55.409 56.400 -0.163 0.000 0.934 30 E CB 0.870 30.516 29.700 -0.091 0.000 1.828 30 E HN 0.501 nan 8.360 nan 0.000 0.519 31 R N 1.462 121.554 120.500 -0.680 0.000 2.278 31 R HA 0.495 4.820 4.340 -0.024 0.000 0.322 31 R C -0.656 175.000 176.300 -1.074 0.000 1.058 31 R CA -0.523 55.165 56.100 -0.687 0.000 0.991 31 R CB 0.363 30.470 30.300 -0.323 0.000 1.140 31 R HN 0.333 nan 8.270 nan 0.000 0.518 32 H N 2.583 121.269 119.070 -0.640 0.000 2.821 32 H HA 0.454 4.995 4.556 -0.024 0.000 0.373 32 H C -0.905 173.881 175.328 -0.903 0.000 1.165 32 H CA -1.099 54.600 56.048 -0.582 0.000 1.154 32 H CB 1.838 31.447 29.762 -0.254 0.000 1.765 32 H HN 0.337 nan 8.280 nan 0.000 0.549 33 F N 0.361 120.389 119.950 0.130 0.000 2.547 33 F HA 0.422 4.934 4.527 -0.024 0.000 0.316 33 F C -0.298 175.546 175.800 0.074 0.000 1.121 33 F CA -0.830 57.201 58.000 0.053 0.000 0.911 33 F CB 1.906 40.959 39.000 0.089 0.000 1.179 33 F HN 0.090 nan 8.300 nan 0.000 0.443 34 V N 3.165 123.186 119.914 0.178 0.000 2.588 34 V HA 0.397 4.502 4.120 -0.024 0.000 0.304 34 V C -1.365 174.871 176.094 0.236 0.000 1.042 34 V CA -1.062 61.339 62.300 0.168 0.000 0.877 34 V CB 1.886 33.751 31.823 0.070 0.000 0.996 34 V HN 0.667 nan 8.190 nan 0.000 0.425 35 Y N 3.338 123.750 120.300 0.187 0.000 2.446 35 Y HA 0.680 5.216 4.550 -0.024 0.000 0.338 35 Y C -0.114 175.921 175.900 0.225 0.000 1.055 35 Y CA -0.375 57.881 58.100 0.260 0.000 1.101 35 Y CB 1.963 40.595 38.460 0.287 0.000 1.221 35 Y HN 0.687 nan 8.280 nan 0.000 0.460 36 Q N 6.034 125.697 119.800 -0.229 0.000 2.263 36 Q HA 0.366 4.691 4.340 -0.024 0.000 0.262 36 Q C -2.360 173.600 176.000 -0.065 0.000 0.984 36 Q CA -0.646 55.126 55.803 -0.052 0.000 0.813 36 Q CB 1.600 30.324 28.738 -0.024 0.000 1.299 36 Q HN 0.673 nan 8.270 nan 0.000 0.428 37 F N 5.485 125.390 119.950 -0.075 0.000 2.546 37 F HA 0.763 5.277 4.527 -0.023 0.000 0.320 37 F C -1.306 174.423 175.800 -0.118 0.000 1.076 37 F CA -0.704 57.202 58.000 -0.156 0.000 0.928 37 F CB 1.782 40.708 39.000 -0.124 0.000 1.189 37 F HN 0.615 nan 8.300 nan 0.000 0.465 38 M N 4.030 122.729 119.600 -1.502 0.000 2.333 38 M HA 0.424 4.890 4.480 -0.024 0.000 0.286 38 M C -1.031 174.658 176.300 -1.017 0.000 1.113 38 M CA -0.735 53.996 55.300 -0.949 0.000 0.959 38 M CB 1.463 33.798 32.600 -0.441 0.000 1.776 38 M HN 0.752 nan 8.290 nan 0.000 0.492 39 G N 2.638 111.086 108.800 -0.587 0.000 3.860 39 G HA2 0.341 4.287 3.960 -0.024 0.000 0.269 39 G HA3 0.341 4.287 3.960 -0.024 0.000 0.269 39 G C -0.044 174.773 174.900 -0.137 0.000 1.112 39 G CA -0.388 44.533 45.100 -0.298 0.000 1.674 39 G HN 0.861 nan 8.290 nan 0.000 0.628 40 E N -0.344 119.706 120.200 -0.251 0.000 2.324 40 E HA 0.310 4.645 4.350 -0.024 0.000 0.271 40 E C -0.142 176.362 176.600 -0.160 0.000 1.028 40 E CA -0.731 55.542 56.400 -0.211 0.000 0.890 40 E CB 0.574 30.121 29.700 -0.255 0.000 1.004 40 E HN 0.274 nan 8.360 nan 0.000 0.431 41 c N 3.533 122.045 118.600 -0.147 0.000 2.522 41 c HA 0.454 5.009 4.570 -0.024 0.000 0.344 41 c C -0.958 172.889 174.090 -0.404 0.000 1.104 41 c CA -1.246 55.056 56.329 -0.045 0.000 1.317 41 c CB -1.156 41.498 42.510 0.240 0.000 1.896 41 c HN 0.672 nan 8.230 nan 0.000 0.443 42 Y N 2.810 122.978 120.300 -0.220 0.000 2.496 42 Y HA 0.508 5.043 4.550 -0.025 0.000 0.334 42 Y C 0.352 176.090 175.900 -0.270 0.000 1.080 42 Y CA -0.054 57.950 58.100 -0.161 0.000 1.355 42 Y CB -0.043 38.386 38.460 -0.052 0.000 1.193 42 Y HN 0.626 nan 8.280 nan 0.000 0.523 43 F N 0.939 120.982 119.950 0.155 0.000 2.425 43 F HA 0.649 5.167 4.527 -0.015 0.000 0.331 43 F C 0.406 176.244 175.800 0.063 0.000 1.085 43 F CA -0.873 57.163 58.000 0.061 0.000 1.028 43 F CB 2.075 41.096 39.000 0.035 0.000 1.177 43 F HN 0.292 nan 8.300 nan 0.000 0.487 44 T N 2.671 117.343 114.554 0.196 0.000 3.193 44 T HA 0.241 4.576 4.350 -0.024 0.000 0.332 44 T C -0.905 173.831 174.700 0.061 0.000 1.208 44 T CA -0.704 61.470 62.100 0.123 0.000 1.080 44 T CB 0.508 69.433 68.868 0.095 0.000 1.180 44 T HN 0.819 nan 8.240 nan 0.000 0.469 45 N N 3.063 121.797 118.700 0.057 0.000 2.610 45 N HA -0.187 4.538 4.740 -0.024 0.000 0.271 45 N C 0.585 176.096 175.510 0.001 0.000 1.146 45 N CA 1.767 54.836 53.050 0.032 0.000 0.711 45 N CB -1.119 37.382 38.487 0.023 0.000 0.883 45 N HN 1.750 nan 8.380 nan 0.000 0.548 46 G N 1.117 109.917 108.800 0.001 0.000 2.552 46 G HA2 -0.337 3.608 3.960 -0.024 0.000 0.265 46 G HA3 -0.337 3.608 3.960 -0.024 0.000 0.265 46 G C 0.311 175.035 174.900 -0.294 0.000 1.234 46 G CA 0.693 45.753 45.100 -0.068 0.000 0.944 46 G HN 0.953 nan 8.290 nan 0.000 0.568 47 T N 0.128 114.504 114.554 -0.296 0.000 3.258 47 T HA 0.460 4.796 4.350 -0.024 0.000 0.259 47 T C 1.528 176.171 174.700 -0.094 0.000 0.963 47 T CA 1.088 63.011 62.100 -0.295 0.000 0.919 47 T CB -0.169 68.541 68.868 -0.264 0.000 1.110 47 T HN 0.507 nan 8.240 nan 0.000 0.550 48 Q N 0.676 120.439 119.800 -0.061 0.000 2.250 48 Q HA 0.274 4.600 4.340 -0.024 0.000 0.200 48 Q C 1.181 177.175 176.000 -0.011 0.000 0.941 48 Q CA 0.529 56.319 55.803 -0.023 0.000 0.872 48 Q CB 0.471 29.201 28.738 -0.012 0.000 0.965 48 Q HN 0.234 nan 8.270 nan 0.000 0.480 49 R N 0.910 121.406 120.500 -0.006 0.000 2.487 49 R HA 0.362 4.688 4.340 -0.024 0.000 0.288 49 R C -1.431 174.867 176.300 -0.004 0.000 1.394 49 R CA -0.152 55.948 56.100 -0.000 0.000 1.155 49 R CB 0.352 30.656 30.300 0.006 0.000 1.156 49 R HN 0.058 nan 8.270 nan 0.000 0.553 50 I N 2.252 122.804 120.570 -0.030 0.000 2.566 50 I HA 0.423 4.579 4.170 -0.024 0.000 0.303 50 I C 0.148 176.245 176.117 -0.033 0.000 0.983 50 I CA -0.750 60.494 61.300 -0.093 0.000 1.235 50 I CB 1.581 39.487 38.000 -0.155 0.000 1.386 50 I HN 0.357 nan 8.210 nan 0.000 0.494 51 R N 4.359 124.856 120.500 -0.004 0.000 2.510 51 R HA 0.299 4.625 4.340 -0.024 0.000 0.294 51 R C -1.925 174.498 176.300 0.206 0.000 1.056 51 R CA -0.631 55.514 56.100 0.074 0.000 0.918 51 R CB 1.219 31.523 30.300 0.006 0.000 1.187 51 R HN 0.530 nan 8.270 nan 0.000 0.437 52 Y N 4.491 124.828 120.300 0.061 0.000 2.326 52 Y HA 0.488 5.023 4.550 -0.025 0.000 0.337 52 Y C -1.162 174.846 175.900 0.180 0.000 1.023 52 Y CA -0.452 57.712 58.100 0.107 0.000 1.143 52 Y CB 1.466 39.986 38.460 0.101 0.000 1.183 52 Y HN 0.268 nan 8.280 nan 0.000 0.485 53 V N 5.517 125.298 119.914 -0.222 0.000 2.488 53 V HA 0.298 4.404 4.120 -0.024 0.000 0.293 53 V C -0.598 175.292 176.094 -0.341 0.000 1.027 53 V CA -0.833 61.364 62.300 -0.171 0.000 0.862 53 V CB 1.772 33.595 31.823 -0.000 0.000 1.008 53 V HN 0.841 nan 8.190 nan 0.000 0.428 54 T N 2.707 117.107 114.554 -0.256 0.000 2.767 54 T HA 0.765 5.100 4.350 -0.024 0.000 0.284 54 T C -0.335 174.361 174.700 -0.006 0.000 0.973 54 T CA -0.797 61.163 62.100 -0.234 0.000 0.996 54 T CB 1.249 70.108 68.868 -0.015 0.000 0.927 54 T HN 0.601 nan 8.240 nan 0.000 0.456 55 R N 1.906 122.305 120.500 -0.169 0.000 2.670 55 R HA 0.518 4.843 4.340 -0.024 0.000 0.289 55 R C -1.473 174.836 176.300 0.015 0.000 0.965 55 R CA -0.900 55.217 56.100 0.028 0.000 0.899 55 R CB 1.740 32.022 30.300 -0.030 0.000 1.173 55 R HN 0.615 nan 8.270 nan 0.000 0.456 56 Y N 2.143 122.488 120.300 0.076 0.000 2.328 56 Y HA 0.438 4.974 4.550 -0.023 0.000 0.336 56 Y C -0.327 175.604 175.900 0.051 0.000 0.960 56 Y CA -0.990 57.161 58.100 0.085 0.000 1.134 56 Y CB 1.203 39.733 38.460 0.116 0.000 1.166 56 Y HN 0.339 nan 8.280 nan 0.000 0.464 57 I N 3.948 124.584 120.570 0.109 0.000 2.378 57 I HA 0.223 4.378 4.170 -0.024 0.000 0.291 57 I C -0.951 175.264 176.117 0.164 0.000 0.992 57 I CA -1.068 60.334 61.300 0.171 0.000 1.154 57 I CB 0.966 39.002 38.000 0.061 0.000 1.315 57 I HN 0.436 nan 8.210 nan 0.000 0.448 58 Y N 7.625 128.033 120.300 0.181 0.000 2.328 58 Y HA 0.374 4.909 4.550 -0.024 0.000 0.337 58 Y C 0.966 176.934 175.900 0.113 0.000 1.008 58 Y CA -0.335 57.830 58.100 0.109 0.000 1.129 58 Y CB 0.392 38.831 38.460 -0.035 0.000 1.185 58 Y HN 0.763 nan 8.280 nan 0.000 0.476 59 N N 3.083 121.576 118.700 -0.346 0.000 2.869 59 N HA -0.364 4.361 4.740 -0.024 0.000 0.185 59 N C 0.608 176.070 175.510 -0.080 0.000 0.446 59 N CA 2.224 55.106 53.050 -0.281 0.000 1.773 59 N CB -0.751 37.500 38.487 -0.394 0.000 1.411 59 N HN 0.803 nan 8.380 nan 0.000 0.389 60 R N 1.935 122.412 120.500 -0.039 0.000 2.569 60 R HA 0.229 4.554 4.340 -0.024 0.000 0.422 60 R C -0.865 175.463 176.300 0.045 0.000 0.980 60 R CA 0.017 56.120 56.100 0.006 0.000 1.164 60 R CB 0.638 30.935 30.300 -0.006 0.000 1.520 60 R HN 0.419 nan 8.270 nan 0.000 0.567 61 E N 1.276 121.530 120.200 0.090 0.000 2.176 61 E HA 0.077 4.413 4.350 -0.024 0.000 0.267 61 E C -1.233 175.494 176.600 0.212 0.000 0.893 61 E CA -0.504 55.977 56.400 0.135 0.000 0.761 61 E CB 1.430 31.217 29.700 0.146 0.000 1.133 61 E HN 0.127 nan 8.360 nan 0.000 0.409 62 E N 4.258 124.559 120.200 0.168 0.000 2.415 62 E HA -0.091 4.244 4.350 -0.024 0.000 0.260 62 E C -0.255 176.496 176.600 0.252 0.000 1.016 62 E CA 0.114 56.627 56.400 0.187 0.000 0.924 62 E CB 0.370 30.135 29.700 0.109 0.000 0.961 62 E HN 0.679 nan 8.360 nan 0.000 0.459 63 Y N 3.276 123.670 120.300 0.157 0.000 2.535 63 Y HA 0.380 4.916 4.550 -0.024 0.000 0.266 63 Y C -0.327 175.635 175.900 0.103 0.000 1.088 63 Y CA -0.317 57.859 58.100 0.127 0.000 1.285 63 Y CB 0.549 39.091 38.460 0.136 0.000 1.166 63 Y HN 0.146 nan 8.280 nan 0.000 0.525 64 V N 2.170 121.856 119.914 -0.381 0.000 3.007 64 V HA 0.592 4.698 4.120 -0.024 0.000 0.311 64 V C -0.882 175.229 176.094 0.028 0.000 1.120 64 V CA -1.109 61.016 62.300 -0.292 0.000 0.980 64 V CB 2.355 33.794 31.823 -0.641 0.000 1.033 64 V HN 0.346 nan 8.190 nan 0.000 0.429 65 R N 1.733 122.317 120.500 0.140 0.000 2.752 65 R HA 0.582 4.907 4.340 -0.024 0.000 0.271 65 R C -2.491 173.951 176.300 0.236 0.000 1.026 65 R CA -0.630 55.603 56.100 0.221 0.000 0.901 65 R CB 2.387 32.742 30.300 0.093 0.000 1.243 65 R HN 0.742 nan 8.270 nan 0.000 0.463 66 Y N 1.797 122.133 120.300 0.059 0.000 2.315 66 Y HA 0.346 4.881 4.550 -0.025 0.000 0.324 66 Y C -1.640 174.209 175.900 -0.085 0.000 1.062 66 Y CA -0.709 57.334 58.100 -0.095 0.000 1.159 66 Y CB 1.525 39.840 38.460 -0.242 0.000 1.145 66 Y HN 0.612 nan 8.280 nan 0.000 0.442 67 D N 2.797 122.741 120.400 -0.760 0.000 2.163 67 D HA 0.160 4.785 4.640 -0.024 0.000 0.248 67 D C 0.420 176.323 176.300 -0.662 0.000 1.035 67 D CA 0.027 53.733 54.000 -0.490 0.000 0.872 67 D CB 2.635 43.260 40.800 -0.291 0.000 1.183 67 D HN 0.640 nan 8.370 nan 0.000 0.445 68 S N 1.584 117.156 115.700 -0.213 0.000 2.428 68 S HA -0.100 4.356 4.470 -0.024 0.000 0.230 68 S C 0.639 175.196 174.600 -0.072 0.000 1.014 68 S CA 0.733 58.923 58.200 -0.018 0.000 0.957 68 S CB 0.097 63.391 63.200 0.155 0.000 0.784 68 S HN 0.419 nan 8.310 nan 0.000 0.499 69 D N 0.421 120.755 120.400 -0.110 0.000 2.328 69 D HA 0.155 4.780 4.640 -0.024 0.000 0.226 69 D C 1.232 177.470 176.300 -0.102 0.000 1.066 69 D CA 0.182 54.132 54.000 -0.084 0.000 0.861 69 D CB 0.523 41.275 40.800 -0.079 0.000 0.912 69 D HN 0.288 nan 8.370 nan 0.000 0.521 70 V N -0.782 119.032 119.914 -0.166 0.000 2.911 70 V HA 0.298 4.403 4.120 -0.024 0.000 0.237 70 V C 1.735 177.752 176.094 -0.129 0.000 1.156 70 V CA 0.801 63.009 62.300 -0.153 0.000 1.180 70 V CB 0.324 32.024 31.823 -0.205 0.000 0.932 70 V HN 0.273 nan 8.190 nan 0.000 0.483 71 G N 1.505 110.184 108.800 -0.202 0.000 2.141 71 G HA2 -0.189 3.757 3.960 -0.024 0.000 0.231 71 G HA3 -0.189 3.757 3.960 -0.024 0.000 0.231 71 G C -0.005 174.931 174.900 0.061 0.000 0.984 71 G CA 0.456 45.540 45.100 -0.027 0.000 0.660 71 G HN 0.763 nan 8.290 nan 0.000 0.525 72 E N -1.126 118.997 120.200 -0.127 0.000 2.422 72 E HA 0.427 4.762 4.350 -0.024 0.000 0.280 72 E C -0.930 175.657 176.600 -0.022 0.000 1.091 72 E CA -1.224 55.237 56.400 0.101 0.000 0.849 72 E CB 0.396 30.185 29.700 0.149 0.000 1.353 72 E HN 0.251 nan 8.360 nan 0.000 0.449 73 H N 1.121 120.362 119.070 0.285 0.000 2.803 73 H HA 0.301 4.843 4.556 -0.024 0.000 0.330 73 H C -0.310 175.076 175.328 0.096 0.000 1.057 73 H CA -0.182 56.019 56.048 0.254 0.000 1.458 73 H CB 0.634 30.604 29.762 0.345 0.000 1.470 73 H HN 0.120 nan 8.280 nan 0.000 0.560 74 R N 1.411 121.990 120.500 0.130 0.000 2.561 74 R HA 0.369 4.695 4.340 -0.024 0.000 0.297 74 R C -0.522 175.806 176.300 0.047 0.000 0.969 74 R CA -0.987 55.149 56.100 0.059 0.000 0.879 74 R CB 2.054 32.357 30.300 0.006 0.000 1.178 74 R HN 0.718 nan 8.270 nan 0.000 0.445 75 A N 2.244 125.078 122.820 0.023 0.000 2.488 75 A HA 0.111 4.417 4.320 -0.024 0.000 0.249 75 A C 1.169 178.769 177.584 0.025 0.000 1.083 75 A CA -0.169 51.873 52.037 0.007 0.000 0.768 75 A CB 0.498 19.497 19.000 -0.001 0.000 1.017 75 A HN 0.615 nan 8.150 nan 0.000 0.496 76 V N 2.530 122.468 119.914 0.040 0.000 3.354 76 V HA 0.224 4.329 4.120 -0.024 0.000 0.258 76 V C 0.786 176.922 176.094 0.070 0.000 1.159 76 V CA 2.019 64.351 62.300 0.052 0.000 1.125 76 V CB -0.482 31.379 31.823 0.063 0.000 0.774 76 V HN 1.333 nan 8.190 nan 0.000 0.464 77 T N -4.036 110.573 114.554 0.092 0.000 2.932 77 T HA 0.349 4.685 4.350 -0.024 0.000 0.318 77 T C 0.512 175.264 174.700 0.085 0.000 1.265 77 T CA -0.263 61.894 62.100 0.095 0.000 1.036 77 T CB 1.724 70.669 68.868 0.129 0.000 1.209 77 T HN 0.075 nan 8.240 nan 0.000 0.484 78 E N 1.321 121.554 120.200 0.054 0.000 2.217 78 E HA -0.213 4.122 4.350 -0.024 0.000 0.219 78 E C 1.922 178.540 176.600 0.030 0.000 1.070 78 E CA 2.235 58.654 56.400 0.031 0.000 0.889 78 E CB -0.697 29.015 29.700 0.020 0.000 0.768 78 E HN 0.810 nan 8.360 nan 0.000 0.465 79 L N -1.938 119.312 121.223 0.046 0.000 2.700 79 L HA 0.163 4.488 4.340 -0.024 0.000 0.240 79 L C 1.730 178.676 176.870 0.127 0.000 1.162 79 L CA 1.598 56.449 54.840 0.018 0.000 0.874 79 L CB -0.779 41.242 42.059 -0.063 0.000 1.001 79 L HN -0.007 nan 8.230 nan 0.000 0.447 80 G N -0.955 107.938 108.800 0.155 0.000 2.559 80 G HA2 -0.038 3.908 3.960 -0.024 0.000 0.209 80 G HA3 -0.038 3.908 3.960 -0.024 0.000 0.209 80 G C 1.495 176.358 174.900 -0.061 0.000 1.151 80 G CA -0.107 45.067 45.100 0.123 0.000 0.824 80 G HN 0.179 nan 8.290 nan 0.000 0.543 81 R N 1.428 121.902 120.500 -0.044 0.000 2.224 81 R HA -0.187 4.138 4.340 -0.024 0.000 0.255 81 R C 0.145 176.367 176.300 -0.131 0.000 1.130 81 R CA 2.113 58.170 56.100 -0.071 0.000 0.957 81 R CB -2.108 28.166 30.300 -0.043 0.000 0.907 81 R HN 0.304 nan 8.270 nan 0.000 0.446 82 P HA -0.146 nan 4.420 nan 0.000 0.213 82 P C 0.797 177.896 177.300 -0.335 0.000 1.176 82 P CA 1.700 64.683 63.100 -0.194 0.000 0.919 82 P CB -0.229 31.361 31.700 -0.182 0.000 0.791 83 D N -0.684 119.407 120.400 -0.515 0.000 2.123 83 D HA -0.146 4.480 4.640 -0.024 0.000 0.196 83 D C 2.010 177.633 176.300 -1.129 0.000 0.992 83 D CA 1.697 54.997 54.000 -1.166 0.000 0.833 83 D CB -1.219 38.718 40.800 -1.439 0.000 0.954 83 D HN 0.111 nan 8.370 nan 0.000 0.455 84 A N 1.213 123.704 122.820 -0.548 0.000 1.908 84 A HA -0.205 4.100 4.320 -0.024 0.000 0.218 84 A C 2.088 179.606 177.584 -0.110 0.000 1.181 84 A CA 1.409 53.323 52.037 -0.205 0.000 0.627 84 A CB -0.290 18.674 19.000 -0.060 0.000 0.818 84 A HN 0.052 nan 8.150 nan 0.000 0.445 85 E N -1.282 118.843 120.200 -0.125 0.000 2.028 85 E HA -0.160 4.175 4.350 -0.024 0.000 0.190 85 E C 1.914 178.513 176.600 -0.003 0.000 0.984 85 E CA 1.357 57.735 56.400 -0.037 0.000 0.800 85 E CB -0.650 29.033 29.700 -0.028 0.000 0.758 85 E HN 0.743 nan 8.360 nan 0.000 0.448 86 Y N 0.753 120.933 120.300 -0.200 0.000 2.097 86 Y HA -0.244 4.292 4.550 -0.024 0.000 0.282 86 Y C 2.057 177.969 175.900 0.020 0.000 1.152 86 Y CA 1.671 59.700 58.100 -0.119 0.000 1.136 86 Y CB -0.411 37.938 38.460 -0.186 0.000 0.975 86 Y HN 0.076 nan 8.280 nan 0.000 0.498 87 W N 0.380 121.592 121.300 -0.148 0.000 2.392 87 W HA -0.139 4.507 4.660 -0.024 0.000 0.279 87 W C 1.728 178.104 176.519 -0.240 0.000 1.225 87 W CA 0.945 58.081 57.345 -0.347 0.000 1.233 87 W CB -1.231 27.809 29.460 -0.701 0.000 1.122 87 W HN 0.212 nan 8.180 nan 0.000 0.561 88 N N -0.261 118.497 118.700 0.097 0.000 2.467 88 N HA -0.085 4.641 4.740 -0.024 0.000 0.184 88 N C 1.787 177.337 175.510 0.067 0.000 1.106 88 N CA 1.301 54.449 53.050 0.163 0.000 0.892 88 N CB -0.126 38.469 38.487 0.180 0.000 0.969 88 N HN 0.151 nan 8.380 nan 0.000 0.454 89 S N -0.854 114.836 115.700 -0.017 0.000 2.483 89 S HA 0.127 4.582 4.470 -0.024 0.000 0.221 89 S C 0.803 175.349 174.600 -0.091 0.000 1.030 89 S CA -0.023 58.147 58.200 -0.050 0.000 0.925 89 S CB 0.273 63.433 63.200 -0.066 0.000 0.795 89 S HN -0.033 nan 8.310 nan 0.000 0.511 90 Q N 2.128 121.830 119.800 -0.163 0.000 2.337 90 Q HA 0.338 4.664 4.340 -0.024 0.000 0.255 90 Q C -2.055 173.906 176.000 -0.065 0.000 0.997 90 Q CA -2.100 53.610 55.803 -0.155 0.000 0.925 90 Q CB 1.376 29.953 28.738 -0.268 0.000 1.212 90 Q HN 0.227 nan 8.270 nan 0.000 0.436 91 P HA -0.171 nan 4.420 nan 0.000 0.218 91 P C 0.772 178.061 177.300 -0.018 0.000 1.148 91 P CA 1.121 64.215 63.100 -0.010 0.000 0.822 91 P CB 0.465 32.161 31.700 -0.007 0.000 0.784 92 E N -0.746 119.433 120.200 -0.034 0.000 2.160 92 E HA -0.146 4.190 4.350 -0.024 0.000 0.195 92 E C 2.025 178.598 176.600 -0.045 0.000 0.991 92 E CA 1.062 57.441 56.400 -0.036 0.000 0.810 92 E CB -0.507 29.171 29.700 -0.037 0.000 0.742 92 E HN 0.378 nan 8.360 nan 0.000 0.466 93 I N 0.054 120.589 120.570 -0.057 0.000 2.499 93 I HA -0.137 4.019 4.170 -0.024 0.000 0.243 93 I C 2.431 178.542 176.117 -0.010 0.000 1.085 93 I CA 0.185 61.441 61.300 -0.074 0.000 1.422 93 I CB 0.003 37.935 38.000 -0.113 0.000 1.165 93 I HN 0.013 nan 8.210 nan 0.000 0.440 94 L N 0.593 121.848 121.223 0.054 0.000 2.291 94 L HA -0.092 4.233 4.340 -0.024 0.000 0.214 94 L C 2.239 179.155 176.870 0.076 0.000 1.120 94 L CA 1.550 56.483 54.840 0.155 0.000 0.799 94 L CB -0.280 41.900 42.059 0.201 0.000 0.925 94 L HN 0.132 nan 8.230 nan 0.000 0.446 95 E N -0.484 119.736 120.200 0.033 0.000 2.318 95 E HA -0.119 4.216 4.350 -0.024 0.000 0.193 95 E C 2.110 178.702 176.600 -0.013 0.000 0.998 95 E CA 0.363 56.773 56.400 0.016 0.000 0.859 95 E CB 0.023 29.730 29.700 0.012 0.000 0.812 95 E HN 0.489 nan 8.360 nan 0.000 0.492 96 R N 0.419 120.903 120.500 -0.027 0.000 2.073 96 R HA -0.053 4.272 4.340 -0.024 0.000 0.229 96 R C 2.052 178.312 176.300 -0.066 0.000 1.120 96 R CA 1.659 57.732 56.100 -0.045 0.000 0.967 96 R CB -0.058 30.212 30.300 -0.049 0.000 0.862 96 R HN -0.005 nan 8.270 nan 0.000 0.436 97 T N 0.425 114.930 114.554 -0.083 0.000 2.737 97 T HA -0.126 4.209 4.350 -0.024 0.000 0.265 97 T C 1.683 176.241 174.700 -0.236 0.000 1.038 97 T CA 1.462 63.467 62.100 -0.159 0.000 1.144 97 T CB -0.258 68.463 68.868 -0.245 0.000 0.866 97 T HN 0.185 nan 8.240 nan 0.000 0.434 98 R N 1.450 121.838 120.500 -0.186 0.000 2.211 98 R HA 0.011 4.337 4.340 -0.024 0.000 0.240 98 R C 1.967 178.248 176.300 -0.032 0.000 1.144 98 R CA 1.309 57.379 56.100 -0.050 0.000 0.992 98 R CB -0.508 29.823 30.300 0.051 0.000 0.869 98 R HN 0.387 nan 8.270 nan 0.000 0.462 99 A N -0.565 122.212 122.820 -0.071 0.000 2.195 99 A HA 0.072 4.377 4.320 -0.024 0.000 0.210 99 A C 1.534 179.028 177.584 -0.150 0.000 1.165 99 A CA 0.352 52.343 52.037 -0.077 0.000 0.806 99 A CB -0.059 18.907 19.000 -0.057 0.000 0.847 99 A HN 0.418 nan 8.150 nan 0.000 0.482 100 E N -0.321 119.735 120.200 -0.241 0.000 2.401 100 E HA -0.106 4.229 4.350 -0.024 0.000 0.199 100 E C 1.620 177.802 176.600 -0.697 0.000 1.023 100 E CA 0.471 56.601 56.400 -0.450 0.000 0.859 100 E CB -0.216 29.182 29.700 -0.504 0.000 0.780 100 E HN 0.669 nan 8.360 nan 0.000 0.523 101 L N 0.514 121.435 121.223 -0.505 0.000 2.362 101 L HA -0.167 4.158 4.340 -0.024 0.000 0.219 101 L C 1.080 177.851 176.870 -0.164 0.000 1.134 101 L CA 1.228 55.868 54.840 -0.334 0.000 0.807 101 L CB 0.233 42.245 42.059 -0.078 0.000 0.927 101 L HN 0.063 nan 8.230 nan 0.000 0.447 102 D N -2.088 118.241 120.400 -0.118 0.000 2.766 102 D HA -0.037 4.589 4.640 -0.024 0.000 0.284 102 D C 2.043 178.353 176.300 0.017 0.000 1.050 102 D CA 1.415 55.404 54.000 -0.019 0.000 0.945 102 D CB -0.001 40.797 40.800 -0.003 0.000 1.272 102 D HN 0.349 nan 8.370 nan 0.000 0.482 103 T N -0.618 113.909 114.554 -0.045 0.000 2.904 103 T HA -0.013 4.323 4.350 -0.024 0.000 0.267 103 T C 1.563 176.241 174.700 -0.038 0.000 1.059 103 T CA 0.709 62.778 62.100 -0.051 0.000 1.137 103 T CB -0.174 68.639 68.868 -0.092 0.000 0.879 103 T HN -0.084 nan 8.240 nan 0.000 0.467 104 V N -0.033 119.833 119.914 -0.080 0.000 2.940 104 V HA 0.486 4.592 4.120 -0.024 0.000 0.366 104 V C 0.968 177.053 176.094 -0.013 0.000 1.353 104 V CA -0.241 62.039 62.300 -0.033 0.000 1.232 104 V CB -0.430 31.341 31.823 -0.085 0.000 1.278 104 V HN 0.754 nan 8.190 nan 0.000 0.546 105 c N -0.573 118.068 118.600 0.069 0.000 4.455 105 c HA 0.110 4.666 4.570 -0.024 0.000 0.439 105 c C 2.351 176.648 174.090 0.344 0.000 0.959 105 c CA 0.725 57.146 56.329 0.154 0.000 2.314 105 c CB -0.015 42.442 42.510 -0.089 0.000 2.819 105 c HN 0.566 nan 8.230 nan 0.000 0.375 106 R N 0.232 120.868 120.500 0.226 0.000 2.090 106 R HA -0.108 4.217 4.340 -0.024 0.000 0.228 106 R C 1.979 178.430 176.300 0.252 0.000 1.110 106 R CA 2.215 58.472 56.100 0.261 0.000 0.973 106 R CB -0.625 29.757 30.300 0.137 0.000 0.869 106 R HN 0.834 nan 8.270 nan 0.000 0.440 107 H N 0.911 120.069 119.070 0.147 0.000 2.290 107 H HA -0.082 4.461 4.556 -0.021 0.000 0.298 107 H C 1.623 177.040 175.328 0.148 0.000 1.087 107 H CA 2.454 58.579 56.048 0.128 0.000 1.291 107 H CB -0.166 29.648 29.762 0.086 0.000 1.369 107 H HN 0.201 nan 8.280 nan 0.000 0.492 108 N N -0.562 118.124 118.700 -0.023 0.000 2.142 108 N HA -0.167 4.558 4.740 -0.024 0.000 0.186 108 N C 1.739 177.213 175.510 -0.059 0.000 1.023 108 N CA 1.317 54.342 53.050 -0.043 0.000 0.852 108 N CB -0.738 37.856 38.487 0.178 0.000 0.998 108 N HN 0.437 nan 8.380 nan 0.000 0.424 109 Y N 2.113 122.376 120.300 -0.062 0.000 2.070 109 Y HA -0.141 4.391 4.550 -0.030 0.000 0.279 109 Y C 2.036 177.810 175.900 -0.210 0.000 1.134 109 Y CA 1.763 59.711 58.100 -0.253 0.000 1.113 109 Y CB -0.326 37.944 38.460 -0.316 0.000 0.981 109 Y HN 0.108 nan 8.280 nan 0.000 0.487 110 E N -0.534 119.764 120.200 0.165 0.000 2.209 110 E HA -0.124 4.212 4.350 -0.024 0.000 0.196 110 E C 1.982 178.541 176.600 -0.068 0.000 0.993 110 E CA 0.812 57.256 56.400 0.073 0.000 0.819 110 E CB -0.289 29.480 29.700 0.116 0.000 0.745 110 E HN 0.645 nan 8.360 nan 0.000 0.477 111 G N 1.296 109.997 108.800 -0.165 0.000 2.600 111 G HA2 -0.018 3.928 3.960 -0.024 0.000 0.225 111 G HA3 -0.018 3.928 3.960 -0.024 0.000 0.225 111 G C -1.194 173.417 174.900 -0.480 0.000 1.623 111 G CA -0.056 44.911 45.100 -0.221 0.000 0.903 111 G HN 0.043 nan 8.290 nan 0.000 0.574 112 P HA -0.007 nan 4.420 nan 0.000 0.212 112 P C 1.542 178.672 177.300 -0.283 0.000 1.180 112 P CA 1.373 64.341 63.100 -0.220 0.000 0.906 112 P CB 0.087 31.746 31.700 -0.068 0.000 0.782 113 E N -0.897 119.133 120.200 -0.283 0.000 2.169 113 E HA -0.180 4.156 4.350 -0.024 0.000 0.202 113 E C 1.926 178.245 176.600 -0.469 0.000 1.016 113 E CA 1.899 58.075 56.400 -0.374 0.000 0.817 113 E CB -1.310 28.091 29.700 -0.499 0.000 0.736 113 E HN 0.187 nan 8.360 nan 0.000 0.462 114 T N -0.618 113.625 114.554 -0.518 0.000 2.896 114 T HA -0.046 4.289 4.350 -0.024 0.000 0.263 114 T C 1.017 175.407 174.700 -0.518 0.000 1.050 114 T CA 0.866 62.643 62.100 -0.539 0.000 1.140 114 T CB -0.192 68.354 68.868 -0.537 0.000 0.877 114 T HN 0.319 nan 8.240 nan 0.000 0.457 115 H N 0.201 118.990 119.070 -0.468 0.000 2.555 115 H HA 0.286 4.834 4.556 -0.014 0.000 0.283 115 H C 1.444 176.604 175.328 -0.281 0.000 1.037 115 H CA 0.429 56.241 56.048 -0.393 0.000 1.169 115 H CB 0.446 29.825 29.762 -0.638 0.000 1.375 115 H HN 0.263 nan 8.280 nan 0.000 0.582 116 T N -1.803 112.629 114.554 -0.204 0.000 3.444 116 T HA 0.003 4.338 4.350 -0.024 0.000 0.171 116 T C 1.948 176.518 174.700 -0.217 0.000 0.918 116 T CA 0.556 62.535 62.100 -0.203 0.000 0.974 116 T CB -0.166 68.573 68.868 -0.216 0.000 1.239 116 T HN 0.150 nan 8.240 nan 0.000 0.300 117 S N 2.065 117.633 115.700 -0.220 0.000 2.365 117 S HA -0.077 4.378 4.470 -0.024 0.000 0.221 117 S C 1.879 176.459 174.600 -0.033 0.000 1.037 117 S CA 1.688 59.821 58.200 -0.112 0.000 1.060 117 S CB -0.677 62.501 63.200 -0.037 0.000 0.974 117 S HN 0.337 nan 8.310 nan 0.000 0.427 118 L N 1.242 122.386 121.223 -0.132 0.000 2.450 118 L HA -0.034 4.292 4.340 -0.024 0.000 0.225 118 L C 1.891 178.726 176.870 -0.058 0.000 1.145 118 L CA 1.501 56.277 54.840 -0.108 0.000 0.801 118 L CB -0.679 41.232 42.059 -0.247 0.000 0.924 118 L HN 0.196 nan 8.230 nan 0.000 0.447 119 R N -1.250 119.209 120.500 -0.069 0.000 2.509 119 R HA 0.170 4.496 4.340 -0.024 0.000 0.300 119 R C 0.391 176.692 176.300 0.002 0.000 0.985 119 R CA -0.360 55.713 56.100 -0.045 0.000 1.092 119 R CB 0.336 30.584 30.300 -0.087 0.000 1.237 119 R HN -0.008 nan 8.270 nan 0.000 0.546 120 R N 1.632 122.165 120.500 0.055 0.000 2.248 120 R HA 0.146 4.471 4.340 -0.024 0.000 0.337 120 R C -1.098 175.345 176.300 0.239 0.000 1.085 120 R CA 0.046 56.202 56.100 0.094 0.000 0.934 120 R CB 0.131 30.453 30.300 0.037 0.000 1.034 120 R HN -0.098 nan 8.270 nan 0.000 0.465 121 L N 4.443 125.757 121.223 0.152 0.000 2.388 121 L HA 0.389 4.714 4.340 -0.024 0.000 0.267 121 L C -0.912 176.049 176.870 0.151 0.000 0.995 121 L CA -0.199 54.744 54.840 0.171 0.000 0.864 121 L CB 1.659 43.775 42.059 0.096 0.000 1.216 121 L HN 0.559 nan 8.230 nan 0.000 0.430 122 E N 3.412 123.743 120.200 0.219 0.000 2.114 122 E HA 0.311 4.646 4.350 -0.024 0.000 0.266 122 E C -0.558 176.166 176.600 0.206 0.000 0.896 122 E CA -0.499 56.009 56.400 0.181 0.000 0.750 122 E CB 1.433 31.243 29.700 0.184 0.000 1.121 122 E HN 0.475 nan 8.360 nan 0.000 0.413 123 Q N 3.466 123.349 119.800 0.138 0.000 2.364 123 Q HA 0.154 4.479 4.340 -0.024 0.000 0.267 123 Q C -1.936 174.154 176.000 0.150 0.000 0.999 123 Q CA -1.284 54.591 55.803 0.120 0.000 0.886 123 Q CB 0.261 29.038 28.738 0.065 0.000 1.243 123 Q HN 0.213 nan 8.270 nan 0.000 0.415 124 P HA 0.059 nan 4.420 nan 0.000 0.285 124 P C -0.982 176.368 177.300 0.084 0.000 1.259 124 P CA -0.331 62.858 63.100 0.149 0.000 0.794 124 P CB 0.833 32.545 31.700 0.021 0.000 0.940 125 N N 1.375 120.140 118.700 0.108 0.000 2.530 125 N HA 0.350 5.075 4.740 -0.024 0.000 0.277 125 N C -0.242 175.299 175.510 0.052 0.000 1.168 125 N CA -0.236 52.856 53.050 0.071 0.000 0.979 125 N CB 1.627 40.161 38.487 0.078 0.000 1.141 125 N HN 0.296 nan 8.380 nan 0.000 0.459 126 V N -1.563 118.371 119.914 0.033 0.000 2.733 126 V HA 0.811 4.917 4.120 -0.024 0.000 0.306 126 V C -0.431 175.685 176.094 0.037 0.000 1.084 126 V CA -0.965 61.344 62.300 0.015 0.000 0.905 126 V CB 1.420 33.229 31.823 -0.024 0.000 1.010 126 V HN 0.481 nan 8.190 nan 0.000 0.424 127 V N 3.331 123.275 119.914 0.049 0.000 3.000 127 V HA 0.781 4.887 4.120 -0.024 0.000 0.300 127 V C -0.766 175.390 176.094 0.103 0.000 1.251 127 V CA -0.609 61.741 62.300 0.083 0.000 0.972 127 V CB 1.814 33.687 31.823 0.082 0.000 1.065 127 V HN 1.664 nan 8.190 nan 0.000 0.431 128 I N 1.256 121.922 120.570 0.160 0.000 2.607 128 I HA 0.955 5.110 4.170 -0.024 0.000 0.305 128 I C -0.261 175.946 176.117 0.152 0.000 0.995 128 I CA -0.158 61.257 61.300 0.192 0.000 1.148 128 I CB 1.776 39.962 38.000 0.309 0.000 1.323 128 I HN 0.850 nan 8.210 nan 0.000 0.461 129 S N 3.800 119.539 115.700 0.065 0.000 2.794 129 S HA 0.748 5.203 4.470 -0.024 0.000 0.299 129 S C -1.210 173.327 174.600 -0.105 0.000 1.179 129 S CA -0.579 57.640 58.200 0.031 0.000 0.838 129 S CB 1.933 65.161 63.200 0.047 0.000 1.206 129 S HN 0.686 nan 8.310 nan 0.000 0.523 130 L N 1.466 122.655 121.223 -0.057 0.000 2.343 130 L HA 0.787 5.113 4.340 -0.024 0.000 0.278 130 L C -0.096 176.734 176.870 -0.067 0.000 0.996 130 L CA 0.339 55.108 54.840 -0.120 0.000 0.831 130 L CB 1.414 43.448 42.059 -0.041 0.000 1.232 130 L HN 0.688 nan 8.230 nan 0.000 0.413 131 S N 3.166 118.808 115.700 -0.096 0.000 3.206 131 S HA 0.673 5.129 4.470 -0.024 0.000 0.261 131 S C -0.349 174.221 174.600 -0.049 0.000 1.020 131 S CA -0.280 57.887 58.200 -0.054 0.000 1.078 131 S CB 0.655 63.826 63.200 -0.049 0.000 1.301 131 S HN 0.690 nan 8.310 nan 0.000 0.677 132 R N 1.218 121.700 120.500 -0.029 0.000 3.079 132 R HA -0.137 4.188 4.340 -0.024 0.000 0.254 132 R C 0.610 176.962 176.300 0.086 0.000 0.900 132 R CA 1.756 57.866 56.100 0.016 0.000 0.641 132 R CB -2.528 27.736 30.300 -0.060 0.000 1.307 132 R HN 1.369 nan 8.270 nan 0.000 0.477 133 T N -2.933 111.656 114.554 0.058 0.000 10.685 133 T HA -0.368 3.968 4.350 -0.024 0.000 0.323 133 T C 0.566 175.266 174.700 -0.000 0.000 1.535 133 T CA 1.370 63.475 62.100 0.008 0.000 1.843 133 T CB -0.571 68.254 68.868 -0.072 0.000 2.180 133 T HN 0.536 nan 8.240 nan 0.000 0.409 134 E N 2.182 122.366 120.200 -0.026 0.000 2.602 134 E HA 0.747 5.083 4.350 -0.024 0.000 0.255 134 E C 0.961 177.574 176.600 0.021 0.000 1.268 134 E CA 0.008 56.402 56.400 -0.010 0.000 1.007 134 E CB 0.485 30.165 29.700 -0.032 0.000 1.208 134 E HN 0.994 nan 8.360 nan 0.000 0.584 135 A N 0.373 123.207 122.820 0.023 0.000 2.267 135 A HA 0.175 4.480 4.320 -0.024 0.000 0.276 135 A C -0.084 177.529 177.584 0.049 0.000 1.336 135 A CA -0.508 51.550 52.037 0.035 0.000 0.815 135 A CB -0.240 18.782 19.000 0.036 0.000 1.256 135 A HN 0.435 nan 8.150 nan 0.000 0.512 136 L N 1.154 122.406 121.223 0.048 0.000 2.906 136 L HA -0.149 4.177 4.340 -0.024 0.000 0.292 136 L C 0.664 177.574 176.870 0.067 0.000 1.130 136 L CA 1.267 56.141 54.840 0.057 0.000 0.940 136 L CB -1.573 40.513 42.059 0.045 0.000 1.336 136 L HN 0.852 nan 8.230 nan 0.000 0.469 137 N N 1.039 119.803 118.700 0.107 0.000 2.416 137 N HA -0.056 4.669 4.740 -0.024 0.000 0.326 137 N C 0.765 176.420 175.510 0.242 0.000 0.742 137 N CA 0.501 53.629 53.050 0.129 0.000 0.558 137 N CB 0.808 39.356 38.487 0.102 0.000 2.406 137 N HN 0.894 nan 8.380 nan 0.000 1.113 138 H N -0.952 118.207 119.070 0.148 0.000 1.833 138 H HA -0.011 4.531 4.556 -0.024 0.000 0.119 138 H C -1.186 174.142 175.328 -0.000 0.000 0.975 138 H CA -0.036 56.068 56.048 0.093 0.000 0.430 138 H CB -0.331 29.512 29.762 0.135 0.000 0.455 138 H HN 0.058 nan 8.280 nan 0.000 0.232 139 H N 1.174 120.255 119.070 0.019 0.000 2.708 139 H HA 0.439 4.980 4.556 -0.024 0.000 0.320 139 H C -0.946 174.346 175.328 -0.060 0.000 0.991 139 H CA -0.525 55.483 56.048 -0.065 0.000 1.243 139 H CB 1.125 30.843 29.762 -0.073 0.000 1.446 139 H HN 0.342 nan 8.280 nan 0.000 0.502 140 N N 1.617 120.293 118.700 -0.040 0.000 3.357 140 N HA 0.127 4.852 4.740 -0.024 0.000 0.206 140 N C -1.351 174.039 175.510 -0.199 0.000 1.458 140 N CA -0.502 52.490 53.050 -0.096 0.000 0.776 140 N CB 0.732 39.172 38.487 -0.078 0.000 1.626 140 N HN 0.307 nan 8.380 nan 0.000 0.644 141 T N 1.139 115.567 114.554 -0.209 0.000 2.859 141 T HA 0.559 4.894 4.350 -0.024 0.000 0.281 141 T C -0.701 173.787 174.700 -0.352 0.000 1.005 141 T CA -0.411 61.528 62.100 -0.268 0.000 1.025 141 T CB 1.288 70.044 68.868 -0.188 0.000 0.977 141 T HN 0.166 nan 8.240 nan 0.000 0.458 142 L N 3.634 124.577 121.223 -0.467 0.000 2.316 142 L HA 0.526 4.851 4.340 -0.024 0.000 0.280 142 L C -0.753 175.974 176.870 -0.237 0.000 1.006 142 L CA -0.432 54.081 54.840 -0.544 0.000 0.836 142 L CB 1.547 43.018 42.059 -0.981 0.000 1.221 142 L HN 0.431 nan 8.230 nan 0.000 0.418 143 V N 2.964 122.856 119.914 -0.037 0.000 2.398 143 V HA 0.330 4.435 4.120 -0.024 0.000 0.286 143 V C -0.230 176.015 176.094 0.252 0.000 1.026 143 V CA -0.682 61.707 62.300 0.148 0.000 0.868 143 V CB 1.611 33.472 31.823 0.063 0.000 0.982 143 V HN 0.861 nan 8.190 nan 0.000 0.443 144 c N 5.505 124.309 118.600 0.341 0.000 2.251 144 c HA 0.625 5.180 4.570 -0.024 0.000 0.323 144 c C 0.653 174.764 174.090 0.034 0.000 1.241 144 c CA -0.364 56.031 56.329 0.109 0.000 1.601 144 c CB -0.517 41.833 42.510 -0.267 0.000 2.251 144 c HN 0.890 nan 8.230 nan 0.000 0.488 145 S N 4.473 120.200 115.700 0.044 0.000 2.475 145 S HA 0.509 4.965 4.470 -0.024 0.000 0.281 145 S C -0.360 174.261 174.600 0.035 0.000 1.198 145 S CA -0.483 57.747 58.200 0.050 0.000 1.063 145 S CB 1.251 64.491 63.200 0.067 0.000 0.972 145 S HN 0.679 nan 8.310 nan 0.000 0.486 146 V N 4.166 124.110 119.914 0.049 0.000 2.304 146 V HA 0.458 4.564 4.120 -0.024 0.000 0.278 146 V C 0.441 176.689 176.094 0.256 0.000 1.018 146 V CA -0.680 61.648 62.300 0.046 0.000 0.814 146 V CB 0.687 32.436 31.823 -0.124 0.000 1.021 146 V HN 1.016 nan 8.190 nan 0.000 0.440 147 T N -0.139 114.573 114.554 0.263 0.000 2.927 147 T HA 0.484 4.820 4.350 -0.024 0.000 0.286 147 T C -0.130 174.767 174.700 0.327 0.000 1.040 147 T CA -0.625 61.657 62.100 0.305 0.000 1.010 147 T CB 1.510 70.470 68.868 0.154 0.000 1.177 147 T HN 0.595 nan 8.240 nan 0.000 0.546 148 D N 0.666 121.158 120.400 0.153 0.000 2.704 148 D HA -0.147 4.478 4.640 -0.024 0.000 0.232 148 D C -0.297 176.098 176.300 0.158 0.000 1.183 148 D CA 0.883 54.926 54.000 0.072 0.000 0.647 148 D CB -1.508 39.335 40.800 0.073 0.000 1.013 148 D HN 0.618 nan 8.370 nan 0.000 0.415 149 F N -1.297 118.742 119.950 0.149 0.000 2.557 149 F HA 0.797 5.304 4.527 -0.034 0.000 0.336 149 F C -0.557 175.441 175.800 0.329 0.000 1.058 149 F CA -1.458 56.658 58.000 0.194 0.000 0.988 149 F CB 1.460 40.553 39.000 0.155 0.000 1.275 149 F HN -0.077 nan 8.300 nan 0.000 0.488 150 Y N 1.134 121.652 120.300 0.364 0.000 2.458 150 Y HA 0.314 4.848 4.550 -0.027 0.000 0.330 150 Y C -2.967 173.109 175.900 0.293 0.000 1.292 150 Y CA -1.985 56.305 58.100 0.316 0.000 1.262 150 Y CB 1.431 39.954 38.460 0.104 0.000 1.324 150 Y HN 0.578 nan 8.280 nan 0.000 0.468 151 P HA 0.136 nan 4.420 nan 0.000 0.280 151 P C -0.047 177.190 177.300 -0.104 0.000 1.278 151 P CA 0.944 63.718 63.100 -0.543 0.000 0.787 151 P CB 0.685 32.247 31.700 -0.230 0.000 1.163 152 A N -0.635 122.039 122.820 -0.243 0.000 2.016 152 A HA -0.059 4.247 4.320 -0.024 0.000 0.217 152 A C 1.326 178.752 177.584 -0.263 0.000 1.162 152 A CA 0.689 52.483 52.037 -0.406 0.000 0.662 152 A CB -0.777 17.665 19.000 -0.931 0.000 0.812 152 A HN 0.551 nan 8.150 nan 0.000 0.450 153 K N 0.590 120.797 120.400 -0.320 0.000 2.436 153 K HA 0.384 4.689 4.320 -0.024 0.000 0.282 153 K C -0.785 175.552 176.600 -0.438 0.000 1.044 153 K CA 0.221 56.259 56.287 -0.415 0.000 1.028 153 K CB -0.001 32.147 32.500 -0.587 0.000 0.919 153 K HN 0.436 nan 8.250 nan 0.000 0.474 154 I N 2.379 122.769 120.570 -0.300 0.000 2.984 154 I HA 0.334 4.490 4.170 -0.024 0.000 0.303 154 I C -2.033 173.964 176.117 -0.200 0.000 1.381 154 I CA -0.871 60.271 61.300 -0.264 0.000 0.988 154 I CB 2.003 39.751 38.000 -0.419 0.000 1.307 154 I HN 0.658 nan 8.210 nan 0.000 0.460 155 K N 4.954 125.254 120.400 -0.167 0.000 2.507 155 K HA 0.687 4.993 4.320 -0.024 0.000 0.251 155 K C -2.140 174.375 176.600 -0.141 0.000 0.943 155 K CA -0.553 55.661 56.287 -0.122 0.000 0.794 155 K CB 2.222 34.685 32.500 -0.060 0.000 1.188 155 K HN 0.422 nan 8.250 nan 0.000 0.428 156 V N 4.163 123.992 119.914 -0.143 0.000 2.604 156 V HA 0.593 4.699 4.120 -0.024 0.000 0.305 156 V C -0.539 175.462 176.094 -0.156 0.000 1.043 156 V CA -0.805 61.389 62.300 -0.176 0.000 0.888 156 V CB 1.906 33.597 31.823 -0.221 0.000 0.995 156 V HN 0.758 nan 8.190 nan 0.000 0.429 157 R N 2.002 122.396 120.500 -0.176 0.000 2.651 157 R HA 0.442 4.768 4.340 -0.024 0.000 0.278 157 R C -1.744 174.383 176.300 -0.289 0.000 1.010 157 R CA -0.577 55.403 56.100 -0.200 0.000 0.896 157 R CB 2.404 32.603 30.300 -0.169 0.000 1.211 157 R HN 0.683 nan 8.270 nan 0.000 0.456 158 W N 1.844 123.026 121.300 -0.196 0.000 2.332 158 W HA 0.499 5.149 4.660 -0.017 0.000 0.351 158 W C -0.566 175.751 176.519 -0.338 0.000 1.195 158 W CA -0.201 57.075 57.345 -0.116 0.000 1.334 158 W CB 0.964 30.398 29.460 -0.044 0.000 1.206 158 W HN 0.290 nan 8.180 nan 0.000 0.637 159 F N 1.429 121.662 119.950 0.471 0.000 2.588 159 F HA 0.294 4.804 4.527 -0.028 0.000 0.318 159 F C -0.183 175.710 175.800 0.155 0.000 1.155 159 F CA -1.274 56.861 58.000 0.225 0.000 0.967 159 F CB 1.674 40.757 39.000 0.139 0.000 1.236 159 F HN 0.092 nan 8.300 nan 0.000 0.455 160 R N 3.102 123.717 120.500 0.192 0.000 2.198 160 R HA 0.227 4.553 4.340 -0.024 0.000 0.339 160 R C 0.488 176.718 176.300 -0.117 0.000 1.020 160 R CA -0.219 55.788 56.100 -0.155 0.000 0.864 160 R CB 0.205 30.402 30.300 -0.173 0.000 1.105 160 R HN 0.837 nan 8.270 nan 0.000 0.463 161 N N 2.604 121.189 118.700 -0.192 0.000 2.649 161 N HA -0.298 4.427 4.740 -0.024 0.000 0.255 161 N C 0.256 175.742 175.510 -0.040 0.000 0.991 161 N CA 1.391 54.388 53.050 -0.089 0.000 0.814 161 N CB -0.426 37.993 38.487 -0.114 0.000 0.960 161 N HN 0.856 nan 8.380 nan 0.000 0.551 162 G N -2.095 106.708 108.800 0.005 0.000 2.684 162 G HA2 0.008 3.953 3.960 -0.024 0.000 0.107 162 G HA3 0.008 3.953 3.960 -0.024 0.000 0.107 162 G C -0.949 174.009 174.900 0.096 0.000 1.201 162 G CA -0.190 44.914 45.100 0.007 0.000 1.113 162 G HN 0.416 nan 8.290 nan 0.000 0.356 163 Q N 0.933 120.833 119.800 0.167 0.000 2.185 163 Q HA 0.630 4.956 4.340 -0.024 0.000 0.225 163 Q C -0.124 176.110 176.000 0.391 0.000 0.983 163 Q CA -0.473 55.492 55.803 0.269 0.000 0.950 163 Q CB 1.270 30.082 28.738 0.123 0.000 1.176 163 Q HN 0.562 nan 8.270 nan 0.000 0.510 164 E N 0.643 120.962 120.200 0.199 0.000 2.338 164 E HA 0.128 4.463 4.350 -0.024 0.000 0.272 164 E C -0.925 175.616 176.600 -0.099 0.000 1.029 164 E CA -0.229 56.023 56.400 -0.247 0.000 0.872 164 E CB 0.708 30.213 29.700 -0.326 0.000 1.015 164 E HN 0.390 nan 8.360 nan 0.000 0.417 165 E N 2.201 122.339 120.200 -0.104 0.000 2.195 165 E HA 0.225 4.561 4.350 -0.024 0.000 0.271 165 E C -0.238 176.349 176.600 -0.022 0.000 0.923 165 E CA -0.363 56.022 56.400 -0.024 0.000 0.790 165 E CB 1.616 31.328 29.700 0.019 0.000 1.155 165 E HN 0.559 nan 8.360 nan 0.000 0.402 166 T N -0.023 114.523 114.554 -0.015 0.000 2.980 166 T HA 0.165 4.500 4.350 -0.024 0.000 0.252 166 T C 0.683 175.381 174.700 -0.004 0.000 0.962 166 T CA 0.402 62.497 62.100 -0.008 0.000 0.932 166 T CB -0.525 68.333 68.868 -0.018 0.000 1.188 166 T HN 0.367 nan 8.240 nan 0.000 0.500 167 V N 0.868 120.776 119.914 -0.010 0.000 2.811 167 V HA 0.671 4.776 4.120 -0.024 0.000 0.302 167 V C 1.509 177.589 176.094 -0.024 0.000 1.063 167 V CA 0.201 62.493 62.300 -0.014 0.000 1.088 167 V CB -0.038 31.777 31.823 -0.013 0.000 0.982 167 V HN 1.059 nan 8.190 nan 0.000 0.485 168 G N 2.356 111.139 108.800 -0.027 0.000 2.225 168 G HA2 -0.108 3.837 3.960 -0.024 0.000 0.267 168 G HA3 -0.108 3.837 3.960 -0.024 0.000 0.267 168 G C 0.114 174.984 174.900 -0.051 0.000 1.024 168 G CA 0.511 45.584 45.100 -0.045 0.000 0.784 168 G HN 2.323 nan 8.290 nan 0.000 0.507 169 V N -2.794 117.110 119.914 -0.016 0.000 2.398 169 V HA 0.911 5.017 4.120 -0.024 0.000 0.286 169 V C 0.007 176.120 176.094 0.032 0.000 1.026 169 V CA -0.268 62.048 62.300 0.026 0.000 0.868 169 V CB 2.052 33.920 31.823 0.075 0.000 0.982 169 V HN 0.574 nan 8.190 nan 0.000 0.443 170 S N 3.858 119.586 115.700 0.048 0.000 2.614 170 S HA 0.735 5.190 4.470 -0.024 0.000 0.288 170 S C -0.359 174.274 174.600 0.055 0.000 1.137 170 S CA -0.403 57.817 58.200 0.034 0.000 0.992 170 S CB 1.750 64.955 63.200 0.007 0.000 1.026 170 S HN 1.414 nan 8.310 nan 0.000 0.486 171 S N 1.526 117.249 115.700 0.038 0.000 2.500 171 S HA 0.722 5.178 4.470 -0.024 0.000 0.301 171 S C 0.312 174.925 174.600 0.020 0.000 1.092 171 S CA -0.647 57.574 58.200 0.034 0.000 1.030 171 S CB 1.263 64.473 63.200 0.016 0.000 1.031 171 S HN 0.745 nan 8.310 nan 0.000 0.483 172 T N 1.425 115.995 114.554 0.027 0.000 2.640 172 T HA 0.245 4.580 4.350 -0.024 0.000 0.316 172 T C 0.443 175.153 174.700 0.016 0.000 1.036 172 T CA -0.137 61.978 62.100 0.024 0.000 1.009 172 T CB -0.104 68.787 68.868 0.037 0.000 1.017 172 T HN 0.784 nan 8.240 nan 0.000 0.530 173 Q N -0.217 119.591 119.800 0.013 0.000 2.179 173 Q HA 0.343 4.668 4.340 -0.024 0.000 0.174 173 Q C 2.002 178.008 176.000 0.011 0.000 1.044 173 Q CA -0.260 55.542 55.803 -0.001 0.000 1.105 173 Q CB 0.391 29.125 28.738 -0.007 0.000 1.213 173 Q HN 0.759 nan 8.270 nan 0.000 0.574 174 L N -1.264 119.946 121.223 -0.022 0.000 1.978 174 L HA -0.151 4.175 4.340 -0.024 0.000 0.218 174 L C 0.436 177.344 176.870 0.063 0.000 1.075 174 L CA 0.798 55.614 54.840 -0.040 0.000 0.767 174 L CB -0.627 41.331 42.059 -0.169 0.000 0.890 174 L HN 0.525 nan 8.230 nan 0.000 0.434 175 I N 0.549 121.163 120.570 0.072 0.000 7.505 175 I HA -0.201 3.955 4.170 -0.024 0.000 0.126 175 I C 0.538 176.763 176.117 0.181 0.000 1.838 175 I CA 0.927 62.288 61.300 0.102 0.000 2.047 175 I CB -1.420 36.631 38.000 0.086 0.000 3.658 175 I HN 0.614 nan 8.210 nan 0.000 0.172 176 R N 4.725 125.343 120.500 0.197 0.000 2.582 176 R HA 0.251 4.577 4.340 -0.024 0.000 0.271 176 R C 1.143 177.422 176.300 -0.036 0.000 1.078 176 R CA -0.306 55.880 56.100 0.145 0.000 1.127 176 R CB 0.726 31.103 30.300 0.129 0.000 1.038 176 R HN 0.433 nan 8.270 nan 0.000 0.500 177 N N 1.303 119.909 118.700 -0.158 0.000 2.205 177 N HA 0.111 4.837 4.740 -0.024 0.000 0.201 177 N C 0.801 176.232 175.510 -0.132 0.000 1.128 177 N CA 0.758 53.736 53.050 -0.119 0.000 0.867 177 N CB 1.440 39.856 38.487 -0.119 0.000 0.996 177 N HN 0.884 nan 8.380 nan 0.000 0.503 178 G N 2.041 110.726 108.800 -0.192 0.000 2.299 178 G HA2 -0.301 3.645 3.960 -0.024 0.000 0.237 178 G HA3 -0.301 3.645 3.960 -0.024 0.000 0.237 178 G C 0.173 174.946 174.900 -0.211 0.000 1.027 178 G CA 0.548 45.533 45.100 -0.192 0.000 0.619 178 G HN 0.517 nan 8.290 nan 0.000 0.513 179 D N -1.394 118.913 120.400 -0.156 0.000 2.587 179 D HA 0.376 5.002 4.640 -0.024 0.000 0.233 179 D C 0.603 176.943 176.300 0.067 0.000 1.213 179 D CA -0.774 53.222 54.000 -0.008 0.000 0.827 179 D CB -0.741 40.059 40.800 0.001 0.000 1.006 179 D HN 0.705 nan 8.370 nan 0.000 0.490 180 W N -0.163 120.938 121.300 -0.331 0.000 4.034 180 W HA -0.223 4.416 4.660 -0.035 0.000 0.345 180 W C -0.095 176.125 176.519 -0.498 0.000 1.308 180 W CA 0.660 57.707 57.345 -0.497 0.000 0.740 180 W CB -2.709 26.407 29.460 -0.573 0.000 2.404 180 W HN 0.370 nan 8.180 nan 0.000 1.353 181 T N -2.720 111.600 114.554 -0.390 0.000 2.923 181 T HA 0.782 5.117 4.350 -0.024 0.000 0.311 181 T C -0.646 173.635 174.700 -0.699 0.000 1.183 181 T CA -0.913 60.960 62.100 -0.378 0.000 1.020 181 T CB 1.864 70.622 68.868 -0.183 0.000 1.165 181 T HN -0.026 nan 8.240 nan 0.000 0.482 182 F N 1.127 120.692 119.950 -0.642 0.000 2.594 182 F HA 0.779 5.286 4.527 -0.034 0.000 0.335 182 F C 0.179 175.261 175.800 -1.195 0.000 1.058 182 F CA -0.695 56.730 58.000 -0.958 0.000 0.981 182 F CB 2.139 40.449 39.000 -1.150 0.000 1.289 182 F HN 0.878 nan 8.300 nan 0.000 0.490 183 Q N 0.230 119.919 119.800 -0.184 0.000 2.352 183 Q HA 0.707 5.032 4.340 -0.024 0.000 0.270 183 Q C -2.358 173.869 176.000 0.379 0.000 1.006 183 Q CA -0.913 55.074 55.803 0.308 0.000 0.880 183 Q CB 2.428 31.250 28.738 0.140 0.000 1.392 183 Q HN 0.568 nan 8.270 nan 0.000 0.401 184 V N 3.394 123.561 119.914 0.422 0.000 2.686 184 V HA 0.565 4.671 4.120 -0.024 0.000 0.306 184 V C -1.761 174.399 176.094 0.109 0.000 1.065 184 V CA -0.709 61.715 62.300 0.206 0.000 0.894 184 V CB 1.972 33.892 31.823 0.161 0.000 1.004 184 V HN 0.802 nan 8.190 nan 0.000 0.424 185 L N 6.607 127.878 121.223 0.080 0.000 2.307 185 L HA 0.666 4.992 4.340 -0.024 0.000 0.282 185 L C -0.281 176.625 176.870 0.059 0.000 1.051 185 L CA -0.086 54.793 54.840 0.065 0.000 0.804 185 L CB 1.873 43.971 42.059 0.064 0.000 1.197 185 L HN 0.478 nan 8.230 nan 0.000 0.431 186 V N 4.315 124.277 119.914 0.081 0.000 2.380 186 V HA 0.424 4.530 4.120 -0.024 0.000 0.286 186 V C 0.040 176.332 176.094 0.331 0.000 1.015 186 V CA -0.590 61.797 62.300 0.145 0.000 0.834 186 V CB 1.230 33.077 31.823 0.039 0.000 1.009 186 V HN 0.662 nan 8.190 nan 0.000 0.428 187 M N 4.797 124.528 119.600 0.218 0.000 2.291 187 M HA 0.646 5.111 4.480 -0.024 0.000 0.324 187 M C -0.692 175.628 176.300 0.033 0.000 1.148 187 M CA -0.299 55.077 55.300 0.126 0.000 1.104 187 M CB 1.354 33.962 32.600 0.012 0.000 1.483 187 M HN 0.546 nan 8.290 nan 0.000 0.467 188 L N 1.357 122.427 121.223 -0.255 0.000 2.491 188 L HA 0.498 4.824 4.340 -0.024 0.000 0.267 188 L C -1.211 175.418 176.870 -0.401 0.000 0.971 188 L CA -0.364 54.175 54.840 -0.502 0.000 0.857 188 L CB 1.506 42.788 42.059 -1.294 0.000 1.226 188 L HN 0.550 nan 8.230 nan 0.000 0.408 189 E N 4.667 124.714 120.200 -0.255 0.000 2.265 189 E HA 0.580 4.915 4.350 -0.024 0.000 0.272 189 E C -0.491 175.993 176.600 -0.193 0.000 1.067 189 E CA 0.363 56.642 56.400 -0.201 0.000 0.900 189 E CB 0.550 30.174 29.700 -0.127 0.000 1.017 189 E HN 0.625 nan 8.360 nan 0.000 0.431 190 M N 0.695 120.170 119.600 -0.208 0.000 3.331 190 M HA 0.612 5.077 4.480 -0.024 0.000 0.281 190 M C -0.917 175.319 176.300 -0.106 0.000 1.338 190 M CA -0.795 54.414 55.300 -0.153 0.000 0.827 190 M CB 1.827 34.276 32.600 -0.250 0.000 1.674 190 M HN -0.008 nan 8.290 nan 0.000 0.477 191 T N 1.711 116.253 114.554 -0.020 0.000 3.011 191 T HA 0.679 5.015 4.350 -0.024 0.000 0.303 191 T C -2.963 171.804 174.700 0.111 0.000 0.997 191 T CA -0.852 61.261 62.100 0.023 0.000 1.007 191 T CB 1.998 70.895 68.868 0.048 0.000 1.017 191 T HN 0.585 nan 8.240 nan 0.000 0.443 192 P HA 0.508 nan 4.420 nan 0.000 0.285 192 P C -0.907 176.522 177.300 0.214 0.000 1.259 192 P CA -0.707 62.544 63.100 0.252 0.000 0.794 192 P CB 1.211 33.087 31.700 0.294 0.000 0.940 193 R N 1.750 122.394 120.500 0.240 0.000 2.725 193 R HA 0.424 4.750 4.340 -0.024 0.000 0.277 193 R C 0.119 176.495 176.300 0.128 0.000 0.987 193 R CA -1.083 55.105 56.100 0.146 0.000 0.901 193 R CB 2.129 32.497 30.300 0.112 0.000 1.207 193 R HN 0.416 nan 8.270 nan 0.000 0.463 194 R N 0.585 121.133 120.500 0.079 0.000 2.523 194 R HA -0.008 4.317 4.340 -0.024 0.000 0.281 194 R C 0.940 177.268 176.300 0.047 0.000 0.969 194 R CA 1.584 57.715 56.100 0.052 0.000 1.093 194 R CB 0.005 30.325 30.300 0.033 0.000 0.917 194 R HN 1.037 nan 8.270 nan 0.000 0.408 195 G N 1.882 110.703 108.800 0.035 0.000 2.267 195 G HA2 -0.325 3.621 3.960 -0.024 0.000 0.257 195 G HA3 -0.325 3.621 3.960 -0.024 0.000 0.257 195 G C -0.007 174.917 174.900 0.039 0.000 0.998 195 G CA 0.056 45.171 45.100 0.025 0.000 0.620 195 G HN 0.655 nan 8.290 nan 0.000 0.529 196 E N 0.310 120.558 120.200 0.081 0.000 2.415 196 E HA 0.375 4.710 4.350 -0.024 0.000 0.263 196 E C -0.257 176.437 176.600 0.157 0.000 0.995 196 E CA 0.200 56.651 56.400 0.084 0.000 0.915 196 E CB 1.605 31.414 29.700 0.182 0.000 0.951 196 E HN 0.182 nan 8.360 nan 0.000 0.449 197 V N 5.131 125.081 119.914 0.060 0.000 2.349 197 V HA 0.189 4.295 4.120 -0.024 0.000 0.284 197 V C -0.983 175.222 176.094 0.185 0.000 1.014 197 V CA -0.790 61.617 62.300 0.179 0.000 0.826 197 V CB 0.087 31.968 31.823 0.096 0.000 1.009 197 V HN 0.504 nan 8.190 nan 0.000 0.431 198 Y N 2.541 123.053 120.300 0.353 0.000 2.352 198 Y HA 0.715 5.250 4.550 -0.025 0.000 0.326 198 Y C 0.891 177.065 175.900 0.457 0.000 1.166 198 Y CA -0.592 57.739 58.100 0.385 0.000 1.182 198 Y CB 1.957 40.606 38.460 0.315 0.000 1.216 198 Y HN 0.705 nan 8.280 nan 0.000 0.474 199 T N -1.468 113.482 114.554 0.660 0.000 2.900 199 T HA 0.490 4.825 4.350 -0.024 0.000 0.303 199 T C -1.459 173.506 174.700 0.442 0.000 1.142 199 T CA -0.853 61.544 62.100 0.496 0.000 1.007 199 T CB 1.244 70.293 68.868 0.301 0.000 1.156 199 T HN 0.770 nan 8.240 nan 0.000 0.490 200 c N 2.548 121.220 118.600 0.120 0.000 2.298 200 c HA 0.680 5.235 4.570 -0.024 0.000 0.323 200 c C -0.494 173.587 174.090 -0.016 0.000 1.284 200 c CA -0.377 55.788 56.329 -0.274 0.000 1.577 200 c CB -0.939 41.182 42.510 -0.649 0.000 2.249 200 c HN 1.088 nan 8.230 nan 0.000 0.497 201 H N 3.622 122.656 119.070 -0.060 0.000 2.640 201 H HA 0.657 5.200 4.556 -0.021 0.000 0.297 201 H C -0.547 174.732 175.328 -0.082 0.000 1.073 201 H CA 0.120 56.184 56.048 0.028 0.000 1.305 201 H CB 0.843 30.760 29.762 0.258 0.000 1.404 201 H HN 0.518 nan 8.280 nan 0.000 0.459 202 V N 5.337 125.067 119.914 -0.308 0.000 2.715 202 V HA 0.437 4.543 4.120 -0.024 0.000 0.310 202 V C -0.579 175.320 176.094 -0.324 0.000 1.054 202 V CA -0.801 61.330 62.300 -0.282 0.000 0.928 202 V CB 1.835 33.521 31.823 -0.229 0.000 1.007 202 V HN 0.960 nan 8.190 nan 0.000 0.437 203 E N 3.126 123.191 120.200 -0.225 0.000 2.378 203 E HA 0.577 4.913 4.350 -0.024 0.000 0.283 203 E C -0.220 176.378 176.600 -0.004 0.000 0.979 203 E CA -0.528 55.782 56.400 -0.149 0.000 0.795 203 E CB 2.100 31.702 29.700 -0.163 0.000 1.221 203 E HN 0.731 nan 8.360 nan 0.000 0.428 204 H N 1.176 120.181 119.070 -0.109 0.000 4.632 204 H HA -0.140 4.418 4.556 0.003 0.000 0.093 204 H C -1.655 173.652 175.328 -0.035 0.000 0.630 204 H CA 1.705 57.712 56.048 -0.069 0.000 0.889 204 H CB -2.183 27.536 29.762 -0.072 0.000 0.405 204 H HN 0.494 nan 8.280 nan 0.000 0.814 205 P HA -0.199 nan 4.420 nan 0.000 0.235 205 P C 0.765 178.158 177.300 0.154 0.000 1.116 205 P CA 4.023 67.367 63.100 0.407 0.000 0.991 205 P CB -0.244 31.618 31.700 0.270 0.000 0.764 206 S N -5.379 110.350 115.700 0.049 0.000 2.822 206 S HA 0.155 4.610 4.470 -0.024 0.000 0.251 206 S C -0.268 174.316 174.600 -0.028 0.000 0.946 206 S CA -0.469 57.736 58.200 0.009 0.000 1.377 206 S CB 0.086 63.323 63.200 0.061 0.000 1.230 206 S HN -0.124 nan 8.310 nan 0.000 0.671 207 L N 3.866 125.059 121.223 -0.049 0.000 2.278 207 L HA 0.402 4.728 4.340 -0.024 0.000 0.287 207 L C 1.450 178.275 176.870 -0.076 0.000 1.072 207 L CA 0.069 54.877 54.840 -0.054 0.000 0.819 207 L CB 0.144 42.167 42.059 -0.060 0.000 1.176 207 L HN 0.365 nan 8.230 nan 0.000 0.435 208 K N 0.758 121.124 120.400 -0.057 0.000 2.442 208 K HA 0.047 4.352 4.320 -0.024 0.000 0.198 208 K C 0.011 176.584 176.600 -0.046 0.000 1.042 208 K CA 0.337 56.591 56.287 -0.055 0.000 0.958 208 K CB 0.116 32.594 32.500 -0.037 0.000 0.766 208 K HN 0.424 nan 8.250 nan 0.000 0.474 209 S N 1.213 116.886 115.700 -0.044 0.000 2.546 209 S HA 0.322 4.777 4.470 -0.024 0.000 0.272 209 S C -2.880 171.687 174.600 -0.056 0.000 1.140 209 S CA -1.429 56.751 58.200 -0.033 0.000 0.920 209 S CB 2.151 65.341 63.200 -0.017 0.000 1.083 209 S HN -0.068 nan 8.310 nan 0.000 0.476 210 P HA 0.166 nan 4.420 nan 0.000 0.261 210 P C -0.101 177.100 177.300 -0.165 0.000 1.203 210 P CA -0.226 62.761 63.100 -0.188 0.000 0.767 210 P CB -0.131 31.426 31.700 -0.237 0.000 0.785 211 I N 1.197 121.664 120.570 -0.172 0.000 2.764 211 I HA 0.632 4.787 4.170 -0.024 0.000 0.294 211 I C -0.080 175.990 176.117 -0.078 0.000 1.045 211 I CA -0.242 61.003 61.300 -0.092 0.000 1.340 211 I CB 1.385 39.343 38.000 -0.069 0.000 1.436 211 I HN 0.322 nan 8.210 nan 0.000 0.567 212 T N 2.623 117.181 114.554 0.007 0.000 2.933 212 T HA 0.680 5.016 4.350 -0.024 0.000 0.305 212 T C -0.920 173.817 174.700 0.061 0.000 1.092 212 T CA -0.660 61.481 62.100 0.067 0.000 1.008 212 T CB 1.571 70.517 68.868 0.130 0.000 1.102 212 T HN 0.561 nan 8.240 nan 0.000 0.469 213 V N 2.600 122.562 119.914 0.080 0.000 2.588 213 V HA 0.535 4.641 4.120 -0.024 0.000 0.304 213 V C -0.251 175.950 176.094 0.179 0.000 1.042 213 V CA -0.843 61.520 62.300 0.105 0.000 0.877 213 V CB 1.811 33.687 31.823 0.089 0.000 0.996 213 V HN 1.005 nan 8.190 nan 0.000 0.425 214 E N 2.618 122.929 120.200 0.186 0.000 2.204 214 E HA 0.321 4.657 4.350 -0.024 0.000 0.276 214 E C -1.492 175.302 176.600 0.324 0.000 0.974 214 E CA -0.554 55.993 56.400 0.245 0.000 0.815 214 E CB 2.254 32.046 29.700 0.154 0.000 1.119 214 E HN 0.673 nan 8.360 nan 0.000 0.393 215 W N 4.587 126.013 121.300 0.210 0.000 2.394 215 W HA 0.284 4.929 4.660 -0.025 0.000 0.312 215 W C -0.328 176.297 176.519 0.178 0.000 0.981 215 W CA -0.702 56.752 57.345 0.182 0.000 1.519 215 W CB 0.468 30.047 29.460 0.198 0.000 1.304 215 W HN 0.309 nan 8.180 nan 0.000 0.412 216 K N 3.942 124.214 120.400 -0.215 0.000 2.336 216 K HA 0.363 4.668 4.320 -0.024 0.000 0.262 216 K C 1.092 177.391 176.600 -0.503 0.000 0.992 216 K CA 0.617 56.759 56.287 -0.242 0.000 0.927 216 K CB 0.553 32.941 32.500 -0.186 0.000 0.956 216 K HN 0.652 nan 8.250 nan 0.000 0.495 217 A N 0.000 122.696 122.820 -0.207 0.000 2.254 217 A HA 0.000 4.306 4.320 -0.024 0.000 0.244 217 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 217 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486