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 1kt2_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADLIAYLKQA TXKGGGGSLV PRGSGGGGSR PWFLEYCKSE cHFYNGTQRV DATA SEQUENCE RLLVRYFYNL EENLRFDSDV GEFRAVTELG RPDAENWNSQ PEFLEQKRAE DATA SEQUENCE VDTVcRHNYE IFDNFLVPRR VEPTVTVYPT KTQPLEHHNL LVcSVSDFYP DATA SEQUENCE GNIEVRWFRN GKEEKTGIVS TGLVRNGDWT FQTLVMLETV PQSGEVYTcQ DATA SEQUENCE VEHPSLTDPV TVEW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.551 177.584 -0.056 0.000 1.274 2 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 2 A CB 0.000 18.946 19.000 -0.091 0.000 0.831 3 D N 1.656 122.023 120.400 -0.054 0.000 2.193 3 D HA 0.434 5.074 4.640 -0.000 0.000 0.249 3 D C -0.232 176.071 176.300 0.005 0.000 1.034 3 D CA -0.275 53.712 54.000 -0.020 0.000 0.902 3 D CB 1.520 42.299 40.800 -0.035 0.000 1.182 3 D HN 0.490 nan 8.370 nan 0.000 0.436 4 L N 4.473 125.731 121.223 0.058 0.000 2.500 4 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 4 L C -0.157 176.815 176.870 0.171 0.000 1.149 4 L CA 0.180 55.078 54.840 0.096 0.000 0.897 4 L CB -0.139 41.973 42.059 0.089 0.000 1.178 4 L HN 0.298 nan 8.230 nan 0.000 0.473 5 I N 4.740 125.386 120.570 0.126 0.000 2.696 5 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 5 I C 0.672 176.930 176.117 0.235 0.000 1.129 5 I CA -0.000 61.380 61.300 0.135 0.000 1.410 5 I CB 0.883 38.963 38.000 0.133 0.000 1.399 5 I HN 0.790 nan 8.210 nan 0.000 0.579 6 A N 5.757 128.744 122.820 0.278 0.000 2.325 6 A HA 0.710 5.030 4.320 -0.000 0.000 0.333 6 A C -1.085 176.638 177.584 0.232 0.000 1.155 6 A CA -0.396 51.751 52.037 0.183 0.000 0.814 6 A CB 0.817 19.878 19.000 0.103 0.000 1.206 6 A HN 0.643 nan 8.150 nan 0.000 0.482 7 Y N 0.009 120.374 120.300 0.108 0.000 2.485 7 Y HA 0.728 5.278 4.550 -0.000 0.000 0.345 7 Y C -1.003 174.943 175.900 0.077 0.000 0.998 7 Y CA -1.733 56.430 58.100 0.104 0.000 1.059 7 Y CB 0.679 39.197 38.460 0.096 0.000 1.234 7 Y HN 0.394 nan 8.280 nan 0.000 0.461 8 L N 4.075 125.426 121.223 0.213 0.000 2.410 8 L HA 0.243 4.583 4.340 -0.000 0.000 0.273 8 L C 0.055 177.049 176.870 0.207 0.000 1.152 8 L CA 0.130 55.034 54.840 0.108 0.000 0.855 8 L CB 0.304 42.420 42.059 0.095 0.000 1.129 8 L HN 0.608 nan 8.230 nan 0.000 0.463 9 K N 2.617 123.073 120.400 0.092 0.000 2.297 9 K HA 0.231 4.550 4.320 -0.000 0.000 0.286 9 K C -0.218 176.464 176.600 0.137 0.000 1.053 9 K CA -0.731 55.654 56.287 0.163 0.000 0.940 9 K CB 0.834 33.368 32.500 0.058 0.000 1.019 9 K HN 0.389 nan 8.250 nan 0.000 0.475 10 Q N 1.938 121.824 119.800 0.142 0.000 2.332 10 Q HA 0.198 4.538 4.340 -0.000 0.000 0.263 10 Q C -1.014 174.947 176.000 -0.066 0.000 0.979 10 Q CA 0.054 55.911 55.803 0.090 0.000 0.885 10 Q CB 1.034 29.851 28.738 0.132 0.000 1.218 10 Q HN 0.670 nan 8.270 nan 0.000 0.405 11 A N 3.575 126.240 122.820 -0.258 0.000 2.310 11 A HA 0.579 4.899 4.320 -0.000 0.000 0.299 11 A C -0.018 177.381 177.584 -0.307 0.000 1.147 11 A CA -0.470 51.156 52.037 -0.685 0.000 0.818 11 A CB 0.815 18.767 19.000 -1.748 0.000 1.096 11 A HN 0.816 nan 8.150 nan 0.000 0.495 15 G N -0.131 108.618 108.800 -0.085 0.000 2.453 15 G HA2 0.665 4.624 3.960 -0.000 0.000 0.323 15 G HA3 0.665 4.624 3.960 -0.000 0.000 0.323 15 G C -0.270 174.567 174.900 -0.105 0.000 1.198 15 G CA -0.350 44.704 45.100 -0.077 0.000 0.959 15 G HN 0.564 nan 8.290 nan 0.000 0.482 16 G N -1.305 107.447 108.800 -0.081 0.000 2.630 16 G HA2 0.620 4.580 3.960 -0.000 0.000 0.223 16 G HA3 0.620 4.580 3.960 -0.000 0.000 0.223 16 G C 0.839 175.690 174.900 -0.082 0.000 1.434 16 G CA 0.058 45.106 45.100 -0.086 0.000 1.057 16 G HN 1.959 nan 8.290 nan 0.000 0.570 17 G N -2.300 106.457 108.800 -0.072 0.000 3.435 17 G HA2 0.372 4.331 3.960 -0.000 0.000 0.197 17 G HA3 0.372 4.331 3.960 -0.000 0.000 0.197 17 G C 0.511 175.375 174.900 -0.061 0.000 1.497 17 G CA 0.459 45.521 45.100 -0.063 0.000 1.043 17 G HN 1.844 nan 8.290 nan 0.000 0.466 18 G N -0.194 108.564 108.800 -0.071 0.000 2.605 18 G HA2 0.824 4.784 3.960 -0.000 0.000 0.296 18 G HA3 0.824 4.784 3.960 -0.000 0.000 0.296 18 G C -0.247 174.609 174.900 -0.073 0.000 1.304 18 G CA 0.876 45.937 45.100 -0.064 0.000 0.941 18 G HN 1.564 nan 8.290 nan 0.000 0.475 19 S N -1.176 114.487 115.700 -0.062 0.000 2.823 19 S HA 0.849 5.318 4.470 -0.000 0.000 0.316 19 S C -0.808 173.760 174.600 -0.053 0.000 1.116 19 S CA -0.857 57.305 58.200 -0.064 0.000 0.911 19 S CB 1.421 64.588 63.200 -0.055 0.000 1.276 19 S HN 0.589 nan 8.310 nan 0.000 0.565 20 L N 1.073 122.268 121.223 -0.046 0.000 2.401 20 L HA 0.531 4.871 4.340 -0.000 0.000 0.266 20 L C -0.716 176.143 176.870 -0.019 0.000 0.991 20 L CA -1.393 53.427 54.840 -0.033 0.000 0.818 20 L CB 2.050 44.089 42.059 -0.034 0.000 1.321 20 L HN 0.514 nan 8.230 nan 0.000 0.413 21 V N 3.488 123.394 119.914 -0.013 0.000 2.681 21 V HA -0.034 4.086 4.120 -0.000 0.000 0.306 21 V C -1.558 174.538 176.094 0.003 0.000 1.077 21 V CA -0.814 61.483 62.300 -0.005 0.000 1.224 21 V CB -0.297 31.524 31.823 -0.004 0.000 0.879 21 V HN 0.678 nan 8.190 nan 0.000 0.494 22 P HA -0.124 nan 4.420 nan 0.000 0.252 22 P C 0.728 178.041 177.300 0.021 0.000 1.147 22 P CA 0.122 63.233 63.100 0.018 0.000 0.779 22 P CB 0.326 32.036 31.700 0.018 0.000 0.733 23 R N 5.057 125.575 120.500 0.030 0.000 2.227 23 R HA -0.251 4.089 4.340 -0.000 0.000 0.259 23 R C 1.689 178.004 176.300 0.024 0.000 1.139 23 R CA 2.950 59.070 56.100 0.032 0.000 0.969 23 R CB -1.063 29.267 30.300 0.050 0.000 0.903 23 R HN 0.752 nan 8.270 nan 0.000 0.452 24 G N -3.494 105.320 108.800 0.022 0.000 3.514 24 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.197 24 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.197 24 G C -0.203 174.706 174.900 0.015 0.000 1.098 24 G CA 0.205 45.316 45.100 0.017 0.000 0.884 24 G HN 0.480 nan 8.290 nan 0.000 0.433 25 S N 1.521 117.229 115.700 0.013 0.000 2.416 25 S HA 0.566 5.035 4.470 -0.000 0.000 0.287 25 S C 1.433 176.030 174.600 -0.005 0.000 1.139 25 S CA 0.831 59.033 58.200 0.004 0.000 1.058 25 S CB 0.638 63.839 63.200 0.001 0.000 0.967 25 S HN 1.061 nan 8.310 nan 0.000 0.495 26 G N 3.896 112.694 108.800 -0.002 0.000 2.586 26 G HA2 0.402 4.362 3.960 -0.000 0.000 0.199 26 G HA3 0.402 4.362 3.960 -0.000 0.000 0.199 26 G C 0.868 175.752 174.900 -0.027 0.000 1.614 26 G CA 0.552 45.649 45.100 -0.005 0.000 0.921 26 G HN 0.921 nan 8.290 nan 0.000 0.428 27 G N -2.760 106.032 108.800 -0.013 0.000 2.803 27 G HA2 0.444 4.403 3.960 -0.000 0.000 0.212 27 G HA3 0.444 4.403 3.960 -0.000 0.000 0.212 27 G C 0.879 175.787 174.900 0.012 0.000 1.407 27 G CA 1.023 46.114 45.100 -0.015 0.000 0.624 27 G HN 1.931 nan 8.290 nan 0.000 1.024 28 G N -0.566 108.242 108.800 0.014 0.000 2.151 28 G HA2 0.370 4.330 3.960 -0.000 0.000 0.156 28 G HA3 0.370 4.330 3.960 -0.000 0.000 0.156 28 G C 1.399 176.311 174.900 0.020 0.000 1.017 28 G CA 0.887 45.998 45.100 0.018 0.000 0.686 28 G HN 2.123 nan 8.290 nan 0.000 0.503 29 G N -1.405 107.407 108.800 0.020 0.000 2.179 29 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.260 29 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.260 29 G C 0.694 175.610 174.900 0.027 0.000 0.977 29 G CA 0.824 45.937 45.100 0.021 0.000 0.641 29 G HN 1.794 nan 8.290 nan 0.000 0.533 30 S N 0.395 116.116 115.700 0.034 0.000 2.576 30 S HA 0.425 4.895 4.470 -0.000 0.000 0.276 30 S C 0.797 175.434 174.600 0.061 0.000 1.339 30 S CA -0.494 57.736 58.200 0.050 0.000 1.039 30 S CB 1.230 64.477 63.200 0.079 0.000 0.902 30 S HN 0.583 nan 8.310 nan 0.000 0.516 31 R N 2.156 122.695 120.500 0.065 0.000 2.502 31 R HA 0.052 4.391 4.340 -0.000 0.000 0.292 31 R C -2.525 173.842 176.300 0.112 0.000 0.998 31 R CA -0.974 55.169 56.100 0.071 0.000 1.056 31 R CB -0.196 30.135 30.300 0.052 0.000 0.939 31 R HN 0.301 nan 8.270 nan 0.000 0.411 32 P HA 0.066 nan 4.420 nan 0.000 0.271 32 P C -1.093 176.066 177.300 -0.234 0.000 1.220 32 P CA 0.027 63.038 63.100 -0.150 0.000 0.768 32 P CB 0.365 32.035 31.700 -0.050 0.000 0.848 33 W N 2.501 123.340 121.300 -0.768 0.000 3.031 33 W HA 0.636 5.296 4.660 -0.000 0.000 0.337 33 W C -2.265 173.581 176.519 -1.122 0.000 1.187 33 W CA -1.179 55.754 57.345 -0.687 0.000 1.166 33 W CB 0.461 29.735 29.460 -0.311 0.000 1.437 33 W HN 0.143 nan 8.180 nan 0.000 0.551 34 F N 2.777 122.818 119.950 0.151 0.000 2.579 34 F HA 0.526 5.053 4.527 -0.000 0.000 0.325 34 F C -0.817 175.090 175.800 0.177 0.000 1.162 34 F CA -0.914 57.106 58.000 0.034 0.000 0.946 34 F CB 1.818 40.887 39.000 0.114 0.000 1.211 34 F HN 0.203 nan 8.300 nan 0.000 0.447 35 L N 3.054 124.429 121.223 0.255 0.000 2.406 35 L HA 0.680 5.019 4.340 -0.000 0.000 0.272 35 L C -0.882 176.219 176.870 0.385 0.000 0.980 35 L CA -0.475 54.562 54.840 0.328 0.000 0.831 35 L CB 1.693 43.973 42.059 0.368 0.000 1.253 35 L HN 0.554 nan 8.230 nan 0.000 0.406 36 E N 3.815 124.253 120.200 0.396 0.000 2.146 36 E HA 0.355 4.705 4.350 -0.000 0.000 0.282 36 E C -2.057 174.818 176.600 0.458 0.000 0.989 36 E CA -0.122 56.540 56.400 0.437 0.000 0.799 36 E CB 0.817 30.728 29.700 0.351 0.000 1.088 36 E HN 0.462 nan 8.360 nan 0.000 0.397 37 Y N 4.709 125.208 120.300 0.331 0.000 2.354 37 Y HA 0.460 5.010 4.550 -0.000 0.000 0.330 37 Y C -1.719 174.372 175.900 0.318 0.000 1.011 37 Y CA -1.681 56.583 58.100 0.274 0.000 1.099 37 Y CB 0.959 39.552 38.460 0.223 0.000 1.179 37 Y HN 0.711 nan 8.280 nan 0.000 0.442 38 C N 7.393 126.717 119.300 0.040 0.000 2.455 38 C HA 0.725 5.185 4.460 -0.000 0.000 0.320 38 C C -1.329 173.494 174.990 -0.278 0.000 1.226 38 C CA -0.590 58.278 59.018 -0.249 0.000 1.569 38 C CB 0.472 28.062 27.740 -0.250 0.000 2.200 38 C HN 0.915 nan 8.230 nan 0.000 0.491 39 K N 4.159 124.399 120.400 -0.267 0.000 2.502 39 K HA 0.423 4.743 4.320 -0.000 0.000 0.254 39 K C -0.907 175.663 176.600 -0.051 0.000 0.947 39 K CA -0.088 56.127 56.287 -0.119 0.000 0.834 39 K CB 1.935 34.391 32.500 -0.075 0.000 1.112 39 K HN 0.648 nan 8.250 nan 0.000 0.427 40 S N 2.990 118.692 115.700 0.002 0.000 2.474 40 S HA 0.155 4.624 4.470 -0.000 0.000 0.320 40 S C -0.715 173.930 174.600 0.076 0.000 1.067 40 S CA -0.850 57.372 58.200 0.037 0.000 1.127 40 S CB 0.523 63.754 63.200 0.052 0.000 0.971 40 S HN 0.440 nan 8.310 nan 0.000 0.472 41 E N 1.264 121.527 120.200 0.105 0.000 2.134 41 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 41 E C -0.923 175.783 176.600 0.177 0.000 0.959 41 E CA -0.659 55.826 56.400 0.141 0.000 0.783 41 E CB 0.849 30.703 29.700 0.256 0.000 1.095 41 E HN 0.360 nan 8.360 nan 0.000 0.399 42 c N 3.890 122.509 118.600 0.032 0.000 2.246 42 c HA 0.206 4.776 4.570 -0.000 0.000 0.329 42 c C 0.071 173.897 174.090 -0.440 0.000 1.221 42 c CA -0.510 55.708 56.329 -0.184 0.000 1.697 42 c CB -1.030 41.354 42.510 -0.210 0.000 2.312 42 c HN 0.698 nan 8.230 nan 0.000 0.509 43 H N 2.667 121.379 119.070 -0.598 0.000 2.552 43 H HA 0.284 4.840 4.556 -0.000 0.000 0.311 43 H C -0.982 173.873 175.328 -0.787 0.000 1.071 43 H CA -0.184 55.497 56.048 -0.611 0.000 1.307 43 H CB 0.903 30.371 29.762 -0.491 0.000 1.416 43 H HN 0.514 nan 8.280 nan 0.000 0.464 44 F N 2.937 122.762 119.950 -0.208 0.000 2.311 44 F HA 0.131 4.657 4.527 -0.000 0.000 0.371 44 F C 0.317 175.984 175.800 -0.221 0.000 1.083 44 F CA -0.724 57.152 58.000 -0.207 0.000 1.113 44 F CB 0.159 39.014 39.000 -0.243 0.000 1.349 44 F HN 0.574 nan 8.300 nan 0.000 0.470 45 Y N 0.898 121.265 120.300 0.112 0.000 2.421 45 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 45 Y C 0.994 176.929 175.900 0.060 0.000 1.136 45 Y CA 0.686 58.831 58.100 0.074 0.000 1.255 45 Y CB -0.035 38.452 38.460 0.044 0.000 0.991 45 Y HN 0.538 nan 8.280 nan 0.000 0.552 46 N N -0.607 118.194 118.700 0.168 0.000 3.357 46 N HA 0.309 5.048 4.740 -0.000 0.000 0.206 46 N C -0.048 175.447 175.510 -0.026 0.000 1.458 46 N CA 0.574 53.671 53.050 0.079 0.000 0.776 46 N CB -0.088 38.450 38.487 0.085 0.000 1.626 46 N HN 0.302 nan 8.380 nan 0.000 0.644 47 G N 1.462 110.142 108.800 -0.200 0.000 2.594 47 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.297 47 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.297 47 G C 0.989 175.583 174.900 -0.509 0.000 1.273 47 G CA 0.896 45.601 45.100 -0.659 0.000 0.974 47 G HN 1.047 nan 8.290 nan 0.000 0.552 48 T N -1.407 112.935 114.554 -0.353 0.000 3.113 48 T HA 0.128 4.478 4.350 -0.000 0.000 0.256 48 T C 2.012 176.731 174.700 0.031 0.000 1.131 48 T CA 1.713 63.770 62.100 -0.073 0.000 1.074 48 T CB 0.075 68.939 68.868 -0.007 0.000 0.944 48 T HN 0.540 nan 8.240 nan 0.000 0.516 49 Q N 2.348 122.157 119.800 0.015 0.000 1.927 49 Q HA -0.003 4.337 4.340 -0.000 0.000 0.210 49 Q C 0.833 176.875 176.000 0.070 0.000 1.001 49 Q CA 1.533 57.361 55.803 0.042 0.000 0.862 49 Q CB -0.243 28.517 28.738 0.037 0.000 0.934 49 Q HN 0.606 nan 8.270 nan 0.000 0.420 50 R N 0.439 121.001 120.500 0.103 0.000 2.246 50 R HA 0.538 4.878 4.340 -0.000 0.000 0.332 50 R C -0.849 175.579 176.300 0.213 0.000 0.974 50 R CA -0.279 55.905 56.100 0.140 0.000 0.837 50 R CB 1.468 31.852 30.300 0.141 0.000 1.145 50 R HN -0.076 nan 8.270 nan 0.000 0.467 51 V N 2.843 122.852 119.914 0.158 0.000 2.864 51 V HA 0.586 4.706 4.120 -0.000 0.000 0.314 51 V C -0.253 175.875 176.094 0.057 0.000 1.073 51 V CA -0.985 61.364 62.300 0.082 0.000 0.956 51 V CB 2.315 34.183 31.823 0.075 0.000 1.023 51 V HN 0.687 nan 8.190 nan 0.000 0.435 52 R N 2.316 122.792 120.500 -0.040 0.000 2.548 52 R HA 0.630 4.970 4.340 -0.000 0.000 0.280 52 R C -2.277 173.961 176.300 -0.103 0.000 1.061 52 R CA -0.677 55.407 56.100 -0.027 0.000 0.915 52 R CB 1.926 32.266 30.300 0.066 0.000 1.210 52 R HN 0.588 nan 8.270 nan 0.000 0.442 53 L N 4.936 126.124 121.223 -0.058 0.000 2.307 53 L HA 0.582 4.921 4.340 -0.000 0.000 0.284 53 L C -1.768 175.093 176.870 -0.015 0.000 1.023 53 L CA -0.607 54.227 54.840 -0.009 0.000 0.810 53 L CB 1.534 43.635 42.059 0.070 0.000 1.231 53 L HN 0.630 nan 8.230 nan 0.000 0.423 54 L N 6.337 127.555 121.223 -0.008 0.000 2.446 54 L HA 0.580 4.920 4.340 -0.000 0.000 0.268 54 L C -1.361 175.549 176.870 0.067 0.000 0.975 54 L CA -0.239 54.594 54.840 -0.012 0.000 0.848 54 L CB 1.838 43.801 42.059 -0.159 0.000 1.225 54 L HN 0.388 nan 8.230 nan 0.000 0.410 55 V N 5.484 125.473 119.914 0.124 0.000 2.439 55 V HA 0.632 4.752 4.120 -0.000 0.000 0.282 55 V C -0.054 176.086 176.094 0.077 0.000 1.039 55 V CA -0.534 61.822 62.300 0.095 0.000 0.913 55 V CB 1.554 33.480 31.823 0.172 0.000 0.983 55 V HN 0.700 nan 8.190 nan 0.000 0.460 56 R N 3.751 124.196 120.500 -0.091 0.000 2.532 56 R HA 0.563 4.902 4.340 -0.000 0.000 0.297 56 R C -1.793 174.258 176.300 -0.415 0.000 0.984 56 R CA -0.653 55.344 56.100 -0.172 0.000 0.884 56 R CB 1.815 32.023 30.300 -0.153 0.000 1.182 56 R HN 0.625 nan 8.270 nan 0.000 0.442 57 Y N 2.323 122.496 120.300 -0.213 0.000 2.330 57 Y HA 0.425 4.975 4.550 -0.000 0.000 0.336 57 Y C -0.381 175.349 175.900 -0.283 0.000 1.036 57 Y CA -0.561 57.492 58.100 -0.079 0.000 1.125 57 Y CB 1.111 39.636 38.460 0.109 0.000 1.194 57 Y HN 0.398 nan 8.280 nan 0.000 0.469 58 F N 2.918 123.004 119.950 0.227 0.000 2.493 58 F HA 0.288 4.815 4.527 -0.000 0.000 0.329 58 F C -0.879 175.146 175.800 0.375 0.000 1.126 58 F CA -1.260 56.905 58.000 0.275 0.000 0.937 58 F CB 1.082 40.256 39.000 0.289 0.000 1.146 58 F HN 0.352 nan 8.300 nan 0.000 0.442 59 Y N 5.064 125.573 120.300 0.348 0.000 2.417 59 Y HA 0.410 4.960 4.550 -0.000 0.000 0.336 59 Y C 0.453 176.471 175.900 0.196 0.000 0.961 59 Y CA -0.988 57.262 58.100 0.249 0.000 1.215 59 Y CB -0.150 38.401 38.460 0.153 0.000 1.120 59 Y HN 0.837 nan 8.280 nan 0.000 0.499 60 N N 2.227 120.795 118.700 -0.221 0.000 2.065 60 N HA -0.362 4.378 4.740 -0.000 0.000 0.169 60 N C 0.424 175.992 175.510 0.097 0.000 0.608 60 N CA 2.777 55.630 53.050 -0.327 0.000 1.363 60 N CB -1.170 36.732 38.487 -0.975 0.000 1.390 60 N HN 0.660 nan 8.380 nan 0.000 0.417 61 L N 0.426 121.672 121.223 0.039 0.000 2.616 61 L HA 0.249 4.589 4.340 -0.000 0.000 0.229 61 L C 0.394 177.402 176.870 0.230 0.000 1.110 61 L CA 0.112 55.064 54.840 0.187 0.000 0.884 61 L CB 0.032 42.181 42.059 0.151 0.000 1.115 61 L HN 0.381 nan 8.230 nan 0.000 0.481 62 E N 1.987 122.318 120.200 0.217 0.000 2.113 62 E HA 0.118 4.468 4.350 -0.000 0.000 0.273 62 E C -0.490 176.265 176.600 0.258 0.000 0.924 62 E CA -0.436 56.100 56.400 0.226 0.000 0.764 62 E CB 1.033 30.826 29.700 0.155 0.000 1.104 62 E HN 0.079 nan 8.360 nan 0.000 0.406 63 E N 3.413 123.737 120.200 0.207 0.000 2.366 63 E HA -0.039 4.311 4.350 -0.000 0.000 0.266 63 E C 0.185 176.759 176.600 -0.042 0.000 1.015 63 E CA 0.277 56.579 56.400 -0.162 0.000 0.906 63 E CB 0.503 30.024 29.700 -0.298 0.000 0.979 63 E HN 0.708 nan 8.360 nan 0.000 0.443 64 N N 3.873 122.557 118.700 -0.027 0.000 2.382 64 N HA 0.107 4.846 4.740 -0.000 0.000 0.200 64 N C -0.430 175.095 175.510 0.025 0.000 1.122 64 N CA -0.322 52.746 53.050 0.029 0.000 0.870 64 N CB 0.420 38.950 38.487 0.071 0.000 1.176 64 N HN 0.289 nan 8.380 nan 0.000 0.474 65 L N -0.327 120.936 121.223 0.067 0.000 2.393 65 L HA 0.635 4.974 4.340 -0.000 0.000 0.260 65 L C -1.377 175.640 176.870 0.245 0.000 1.002 65 L CA -0.770 54.152 54.840 0.137 0.000 0.818 65 L CB 2.193 44.304 42.059 0.088 0.000 1.369 65 L HN 0.190 nan 8.230 nan 0.000 0.412 66 R N 2.877 123.537 120.500 0.266 0.000 2.668 66 R HA 0.486 4.826 4.340 -0.000 0.000 0.272 66 R C -2.232 174.189 176.300 0.201 0.000 1.019 66 R CA -0.619 55.618 56.100 0.229 0.000 0.894 66 R CB 1.661 32.001 30.300 0.067 0.000 1.228 66 R HN 0.651 nan 8.270 nan 0.000 0.460 67 F N 3.750 123.667 119.950 -0.055 0.000 2.552 67 F HA 0.299 4.826 4.527 -0.001 0.000 0.369 67 F C -1.052 174.609 175.800 -0.231 0.000 1.112 67 F CA -0.770 57.029 58.000 -0.335 0.000 1.129 67 F CB 0.999 39.543 39.000 -0.760 0.000 1.360 67 F HN 0.411 nan 8.300 nan 0.000 0.473 68 D N 2.848 122.930 120.400 -0.530 0.000 2.347 68 D HA 0.103 4.742 4.640 -0.000 0.000 0.235 68 D C 1.240 177.163 176.300 -0.629 0.000 1.149 68 D CA 0.272 54.031 54.000 -0.402 0.000 0.850 68 D CB 1.657 42.298 40.800 -0.266 0.000 1.061 68 D HN 0.543 nan 8.370 nan 0.000 0.487 69 S N 2.820 118.259 115.700 -0.435 0.000 2.420 69 S HA -0.212 4.257 4.470 -0.000 0.000 0.237 69 S C 1.171 175.617 174.600 -0.257 0.000 1.023 69 S CA 0.841 58.843 58.200 -0.330 0.000 0.991 69 S CB -0.013 63.173 63.200 -0.022 0.000 0.792 69 S HN 0.458 nan 8.310 nan 0.000 0.488 70 D N 0.714 120.990 120.400 -0.207 0.000 2.378 70 D HA 0.054 4.693 4.640 -0.000 0.000 0.222 70 D C 1.652 177.848 176.300 -0.173 0.000 0.980 70 D CA 0.499 54.409 54.000 -0.150 0.000 0.907 70 D CB 0.154 40.884 40.800 -0.117 0.000 0.899 70 D HN 0.427 nan 8.370 nan 0.000 0.527 71 V N -1.030 118.728 119.914 -0.261 0.000 2.690 71 V HA 0.236 4.356 4.120 -0.000 0.000 0.240 71 V C 1.960 177.900 176.094 -0.256 0.000 1.078 71 V CA 1.091 63.245 62.300 -0.242 0.000 1.102 71 V CB 0.462 32.119 31.823 -0.278 0.000 0.800 71 V HN 0.298 nan 8.190 nan 0.000 0.479 72 G N 0.371 108.920 108.800 -0.419 0.000 2.232 72 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.226 72 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.226 72 G C 0.060 174.819 174.900 -0.236 0.000 0.996 72 G CA 0.237 45.161 45.100 -0.293 0.000 0.626 72 G HN 0.540 nan 8.290 nan 0.000 0.509 73 E N -0.585 119.445 120.200 -0.283 0.000 2.369 73 E HA 0.641 4.991 4.350 -0.000 0.000 0.270 73 E C -0.937 175.625 176.600 -0.063 0.000 0.909 73 E CA -1.194 55.201 56.400 -0.008 0.000 0.775 73 E CB 1.386 31.137 29.700 0.084 0.000 1.270 73 E HN 0.035 nan 8.360 nan 0.000 0.445 74 F N 1.365 121.463 119.950 0.247 0.000 2.518 74 F HA 0.196 4.723 4.527 -0.001 0.000 0.359 74 F C 0.876 176.736 175.800 0.100 0.000 1.118 74 F CA 0.153 58.322 58.000 0.280 0.000 1.287 74 F CB 0.498 39.743 39.000 0.408 0.000 1.132 74 F HN 0.012 nan 8.300 nan 0.000 0.587 75 R N 1.897 122.512 120.500 0.193 0.000 2.575 75 R HA 0.589 4.928 4.340 -0.000 0.000 0.293 75 R C -0.722 175.632 176.300 0.091 0.000 0.983 75 R CA -1.093 55.063 56.100 0.093 0.000 0.887 75 R CB 1.796 32.104 30.300 0.012 0.000 1.184 75 R HN 0.701 nan 8.270 nan 0.000 0.445 76 A N 2.088 124.939 122.820 0.052 0.000 2.462 76 A HA 0.255 4.575 4.320 -0.000 0.000 0.243 76 A C 0.992 178.587 177.584 0.019 0.000 1.076 76 A CA -0.257 51.794 52.037 0.024 0.000 0.773 76 A CB 0.509 19.503 19.000 -0.009 0.000 1.010 76 A HN 0.507 nan 8.150 nan 0.000 0.493 77 V N 1.496 121.420 119.914 0.016 0.000 3.085 77 V HA 0.092 4.211 4.120 -0.000 0.000 0.245 77 V C 1.218 177.318 176.094 0.011 0.000 1.114 77 V CA 1.805 64.111 62.300 0.010 0.000 1.108 77 V CB -0.346 31.478 31.823 0.001 0.000 0.798 77 V HN 1.086 nan 8.190 nan 0.000 0.471 78 T N -4.229 110.330 114.554 0.010 0.000 2.838 78 T HA 0.414 4.763 4.350 -0.000 0.000 0.292 78 T C 0.516 175.213 174.700 -0.004 0.000 1.113 78 T CA -0.558 61.549 62.100 0.012 0.000 1.008 78 T CB 2.234 71.120 68.868 0.030 0.000 1.259 78 T HN -0.104 nan 8.240 nan 0.000 0.520 79 E N -0.018 120.178 120.200 -0.006 0.000 2.072 79 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 79 E C 1.936 178.513 176.600 -0.040 0.000 0.985 79 E CA 0.696 57.083 56.400 -0.023 0.000 0.801 79 E CB -0.553 29.137 29.700 -0.017 0.000 0.750 79 E HN 0.579 nan 8.360 nan 0.000 0.452 80 L N 0.404 121.612 121.223 -0.024 0.000 2.270 80 L HA -0.130 4.210 4.340 -0.000 0.000 0.217 80 L C 1.811 178.631 176.870 -0.083 0.000 1.107 80 L CA 1.956 56.769 54.840 -0.045 0.000 0.772 80 L CB -0.341 41.721 42.059 0.004 0.000 0.902 80 L HN 0.172 nan 8.230 nan 0.000 0.439 81 G N -2.301 106.458 108.800 -0.069 0.000 3.044 81 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.223 81 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.223 81 G C 1.591 176.404 174.900 -0.146 0.000 1.123 81 G CA 0.164 45.198 45.100 -0.110 0.000 0.765 81 G HN 0.278 nan 8.290 nan 0.000 0.546 82 R N 0.896 121.331 120.500 -0.108 0.000 2.117 82 R HA -0.079 4.260 4.340 -0.000 0.000 0.243 82 R C -0.371 175.832 176.300 -0.162 0.000 1.143 82 R CA 1.638 57.675 56.100 -0.106 0.000 0.968 82 R CB -0.612 29.645 30.300 -0.072 0.000 0.863 82 R HN 0.281 nan 8.270 nan 0.000 0.444 83 P HA -0.135 nan 4.420 nan 0.000 0.213 83 P C 0.386 177.454 177.300 -0.387 0.000 1.170 83 P CA 1.405 64.360 63.100 -0.240 0.000 0.898 83 P CB -0.077 31.489 31.700 -0.224 0.000 0.787 84 D N -0.415 119.654 120.400 -0.553 0.000 2.133 84 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 84 D C 1.952 177.672 176.300 -0.966 0.000 0.997 84 D CA 1.734 55.098 54.000 -1.059 0.000 0.840 84 D CB -0.816 39.198 40.800 -1.310 0.000 0.947 84 D HN 0.083 nan 8.370 nan 0.000 0.452 85 A N 1.632 124.161 122.820 -0.484 0.000 1.841 85 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 85 A C 2.101 179.619 177.584 -0.109 0.000 1.199 85 A CA 1.861 53.800 52.037 -0.164 0.000 0.621 85 A CB -0.787 18.197 19.000 -0.027 0.000 0.835 85 A HN 0.253 nan 8.150 nan 0.000 0.445 86 E N -0.515 119.609 120.200 -0.126 0.000 2.160 86 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 86 E C 1.938 178.489 176.600 -0.083 0.000 0.991 86 E CA 1.068 57.425 56.400 -0.072 0.000 0.810 86 E CB -0.262 29.391 29.700 -0.078 0.000 0.742 86 E HN 0.656 nan 8.360 nan 0.000 0.466 87 N N 0.737 119.315 118.700 -0.204 0.000 2.083 87 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 87 N C 1.397 176.903 175.510 -0.007 0.000 1.047 87 N CA 1.266 54.209 53.050 -0.178 0.000 0.845 87 N CB -0.282 37.990 38.487 -0.357 0.000 1.025 87 N HN 0.194 nan 8.380 nan 0.000 0.428 88 W N 1.394 122.622 121.300 -0.120 0.000 2.421 88 W HA 0.091 4.751 4.660 -0.000 0.000 0.270 88 W C 1.630 178.225 176.519 0.127 0.000 1.233 88 W CA 0.225 57.539 57.345 -0.052 0.000 1.226 88 W CB -1.224 28.065 29.460 -0.285 0.000 1.121 88 W HN 0.235 nan 8.180 nan 0.000 0.579 89 N N 0.061 118.941 118.700 0.301 0.000 2.409 89 N HA -0.111 4.629 4.740 -0.000 0.000 0.179 89 N C 1.782 177.408 175.510 0.193 0.000 1.032 89 N CA 1.527 54.745 53.050 0.281 0.000 0.898 89 N CB -0.383 38.236 38.487 0.220 0.000 0.971 89 N HN 0.117 nan 8.380 nan 0.000 0.441 90 S N -0.257 115.532 115.700 0.148 0.000 2.603 90 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 90 S C 0.723 175.396 174.600 0.122 0.000 0.967 90 S CA 0.052 58.315 58.200 0.106 0.000 0.920 90 S CB -0.051 63.188 63.200 0.064 0.000 0.773 90 S HN 0.193 nan 8.310 nan 0.000 0.529 91 Q N 2.400 122.309 119.800 0.181 0.000 2.810 91 Q HA 0.252 4.592 4.340 -0.000 0.000 0.236 91 Q C -1.670 174.446 176.000 0.193 0.000 1.278 91 Q CA -2.342 53.572 55.803 0.184 0.000 1.065 91 Q CB 0.914 29.793 28.738 0.234 0.000 1.364 91 Q HN 0.375 nan 8.270 nan 0.000 0.570 92 P HA -0.271 nan 4.420 nan 0.000 0.218 92 P C 0.552 177.916 177.300 0.107 0.000 1.152 92 P CA 1.463 64.628 63.100 0.110 0.000 0.857 92 P CB 0.459 32.205 31.700 0.077 0.000 0.787 93 E N -0.373 119.895 120.200 0.114 0.000 2.012 93 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 93 E C 2.043 178.727 176.600 0.141 0.000 1.007 93 E CA 0.941 57.404 56.400 0.106 0.000 0.816 93 E CB -1.400 28.359 29.700 0.098 0.000 0.762 93 E HN 0.256 nan 8.360 nan 0.000 0.451 94 F N 1.790 121.749 119.950 0.016 0.000 2.154 94 F HA -0.161 4.366 4.527 -0.001 0.000 0.301 94 F C 2.250 178.075 175.800 0.042 0.000 1.087 94 F CA 1.005 59.001 58.000 -0.007 0.000 1.274 94 F CB -0.429 38.544 39.000 -0.046 0.000 1.009 94 F HN -0.072 nan 8.300 nan 0.000 0.485 95 L N -0.106 121.113 121.223 -0.007 0.000 2.079 95 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 95 L C 2.486 179.319 176.870 -0.061 0.000 1.081 95 L CA 1.366 56.184 54.840 -0.036 0.000 0.752 95 L CB -0.564 41.568 42.059 0.122 0.000 0.896 95 L HN 0.097 nan 8.230 nan 0.000 0.433 96 E N -0.505 119.683 120.200 -0.022 0.000 2.106 96 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 96 E C 1.907 178.473 176.600 -0.056 0.000 0.984 96 E CA 0.854 57.245 56.400 -0.015 0.000 0.806 96 E CB -0.150 29.557 29.700 0.011 0.000 0.750 96 E HN 0.536 nan 8.360 nan 0.000 0.458 97 Q N 0.833 120.579 119.800 -0.090 0.000 1.967 97 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 97 Q C 1.921 177.808 176.000 -0.188 0.000 0.985 97 Q CA 1.326 57.066 55.803 -0.104 0.000 0.839 97 Q CB 0.116 28.825 28.738 -0.049 0.000 0.906 97 Q HN -0.066 nan 8.270 nan 0.000 0.423 98 K N 0.669 120.830 120.400 -0.398 0.000 2.052 98 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 98 K C 2.085 178.550 176.600 -0.225 0.000 1.053 98 K CA 1.865 57.845 56.287 -0.511 0.000 0.934 98 K CB -0.513 31.366 32.500 -1.036 0.000 0.717 98 K HN 0.303 nan 8.250 nan 0.000 0.450 99 R N 0.161 120.626 120.500 -0.057 0.000 2.120 99 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 99 R C 2.315 178.623 176.300 0.014 0.000 1.123 99 R CA 1.156 57.294 56.100 0.063 0.000 0.975 99 R CB -0.351 29.989 30.300 0.068 0.000 0.866 99 R HN 0.247 nan 8.270 nan 0.000 0.446 100 A N 1.277 124.082 122.820 -0.024 0.000 2.014 100 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 100 A C 1.687 179.263 177.584 -0.013 0.000 1.163 100 A CA 1.035 53.062 52.037 -0.016 0.000 0.652 100 A CB -0.199 18.785 19.000 -0.028 0.000 0.808 100 A HN 0.298 nan 8.150 nan 0.000 0.449 101 E N 0.010 120.188 120.200 -0.036 0.000 2.333 101 E HA -0.098 4.251 4.350 -0.000 0.000 0.198 101 E C 1.608 178.226 176.600 0.030 0.000 1.007 101 E CA 0.903 57.292 56.400 -0.019 0.000 0.845 101 E CB -0.266 29.401 29.700 -0.056 0.000 0.766 101 E HN 0.440 nan 8.360 nan 0.000 0.507 102 V N 1.741 121.676 119.914 0.036 0.000 2.720 102 V HA -0.230 3.890 4.120 -0.000 0.000 0.256 102 V C 1.425 177.572 176.094 0.089 0.000 1.082 102 V CA 1.715 64.050 62.300 0.058 0.000 1.101 102 V CB -0.294 31.560 31.823 0.051 0.000 0.693 102 V HN 0.232 nan 8.190 nan 0.000 0.479 103 D N -0.723 119.722 120.400 0.075 0.000 3.105 103 D HA -0.027 4.613 4.640 -0.000 0.000 0.291 103 D C 2.355 178.714 176.300 0.099 0.000 1.218 103 D CA 1.615 55.670 54.000 0.091 0.000 1.029 103 D CB -0.531 40.305 40.800 0.060 0.000 1.207 103 D HN 0.521 nan 8.370 nan 0.000 0.437 104 T N -0.474 114.105 114.554 0.043 0.000 2.778 104 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 104 T C 1.907 176.630 174.700 0.038 0.000 1.050 104 T CA 1.495 63.593 62.100 -0.004 0.000 1.137 104 T CB -0.343 68.492 68.868 -0.055 0.000 0.860 104 T HN -0.017 nan 8.240 nan 0.000 0.468 105 V N -0.705 119.267 119.914 0.097 0.000 3.001 105 V HA 0.116 4.236 4.120 -0.000 0.000 0.228 105 V C 2.970 179.209 176.094 0.242 0.000 1.204 105 V CA 0.286 62.683 62.300 0.161 0.000 1.247 105 V CB -0.614 31.267 31.823 0.097 0.000 1.093 105 V HN 0.495 nan 8.190 nan 0.000 0.504 106 c N 0.702 119.431 118.600 0.215 0.000 2.388 106 c HA -0.158 4.412 4.570 -0.000 0.000 0.277 106 c C 2.979 177.352 174.090 0.472 0.000 1.210 106 c CA 1.214 57.729 56.329 0.310 0.000 1.743 106 c CB -1.126 41.468 42.510 0.139 0.000 2.047 106 c HN 0.452 nan 8.230 nan 0.000 0.458 107 R N -0.080 120.626 120.500 0.343 0.000 2.080 107 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 107 R C 2.037 178.480 176.300 0.239 0.000 1.137 107 R CA 2.126 58.407 56.100 0.301 0.000 0.943 107 R CB -1.460 28.960 30.300 0.200 0.000 0.846 107 R HN 0.746 nan 8.270 nan 0.000 0.431 108 H N 1.181 120.324 119.070 0.121 0.000 2.390 108 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 108 H C 1.637 176.969 175.328 0.007 0.000 1.106 108 H CA 2.125 58.206 56.048 0.054 0.000 1.297 108 H CB -0.017 29.763 29.762 0.029 0.000 1.375 108 H HN 0.158 nan 8.280 nan 0.000 0.509 109 N N -0.701 117.956 118.700 -0.071 0.000 2.220 109 N HA -0.155 4.585 4.740 -0.000 0.000 0.182 109 N C 1.702 177.037 175.510 -0.292 0.000 1.023 109 N CA 1.148 54.021 53.050 -0.295 0.000 0.856 109 N CB -0.871 37.627 38.487 0.019 0.000 0.997 109 N HN 0.433 nan 8.380 nan 0.000 0.429 110 Y N 2.184 122.423 120.300 -0.101 0.000 2.241 110 Y HA -0.219 4.330 4.550 -0.000 0.000 0.286 110 Y C 1.988 177.752 175.900 -0.227 0.000 1.166 110 Y CA 1.675 59.625 58.100 -0.250 0.000 1.203 110 Y CB 0.014 37.999 38.460 -0.791 0.000 0.977 110 Y HN 0.172 nan 8.280 nan 0.000 0.529 111 E N -0.156 119.979 120.200 -0.108 0.000 2.106 111 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 111 E C 2.131 178.597 176.600 -0.223 0.000 0.984 111 E CA 1.416 57.741 56.400 -0.125 0.000 0.806 111 E CB -0.124 29.532 29.700 -0.073 0.000 0.750 111 E HN 0.551 nan 8.360 nan 0.000 0.458 112 I N 0.120 120.469 120.570 -0.370 0.000 2.193 112 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 112 I C 1.711 177.736 176.117 -0.153 0.000 1.084 112 I CA 0.807 61.915 61.300 -0.321 0.000 1.365 112 I CB -0.195 37.485 38.000 -0.533 0.000 1.064 112 I HN 0.065 nan 8.210 nan 0.000 0.410 113 F N 1.066 120.910 119.950 -0.176 0.000 2.307 113 F HA -0.226 4.300 4.527 -0.001 0.000 0.301 113 F C 2.031 177.526 175.800 -0.508 0.000 1.076 113 F CA 1.201 58.944 58.000 -0.427 0.000 1.383 113 F CB -1.174 37.565 39.000 -0.435 0.000 1.055 113 F HN 0.183 nan 8.300 nan 0.000 0.526 114 D N -0.346 119.853 120.400 -0.336 0.000 2.378 114 D HA -0.120 4.519 4.640 -0.000 0.000 0.222 114 D C 1.686 177.920 176.300 -0.111 0.000 0.980 114 D CA 0.739 54.536 54.000 -0.340 0.000 0.907 114 D CB -0.182 40.408 40.800 -0.349 0.000 0.899 114 D HN 0.053 nan 8.370 nan 0.000 0.527 115 N N -0.610 118.104 118.700 0.023 0.000 2.415 115 N HA -0.006 4.733 4.740 -0.000 0.000 0.176 115 N C 0.596 176.263 175.510 0.261 0.000 1.042 115 N CA 0.637 53.774 53.050 0.145 0.000 0.902 115 N CB 0.198 38.791 38.487 0.177 0.000 0.986 115 N HN 0.450 nan 8.380 nan 0.000 0.447 116 F N -2.940 116.970 119.950 -0.067 0.000 3.031 116 F HA 0.448 4.975 4.527 -0.000 0.000 0.365 116 F C 0.939 176.663 175.800 -0.126 0.000 1.128 116 F CA -0.462 57.482 58.000 -0.094 0.000 1.068 116 F CB -0.216 38.718 39.000 -0.111 0.000 1.280 116 F HN -0.228 nan 8.300 nan 0.000 0.529 117 L N -0.356 120.513 121.223 -0.590 0.000 2.453 117 L HA 0.163 4.503 4.340 -0.000 0.000 0.190 117 L C 2.254 179.045 176.870 -0.131 0.000 1.093 117 L CA 0.589 55.148 54.840 -0.469 0.000 0.834 117 L CB -0.509 41.193 42.059 -0.594 0.000 1.090 117 L HN -0.015 nan 8.230 nan 0.000 0.489 118 V N 1.592 121.414 119.914 -0.152 0.000 2.252 118 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 118 V C -0.025 176.093 176.094 0.041 0.000 1.056 118 V CA 2.371 64.646 62.300 -0.042 0.000 1.022 118 V CB -1.794 29.950 31.823 -0.132 0.000 0.641 118 V HN 0.411 nan 8.190 nan 0.000 0.445 119 P HA -0.137 nan 4.420 nan 0.000 0.229 119 P C 0.763 178.107 177.300 0.073 0.000 1.160 119 P CA 0.450 63.575 63.100 0.043 0.000 0.777 119 P CB -0.197 31.517 31.700 0.023 0.000 0.814 120 R N 1.722 122.258 120.500 0.059 0.000 2.486 120 R HA -0.046 4.293 4.340 -0.000 0.000 0.304 120 R C -0.362 176.059 176.300 0.201 0.000 0.913 120 R CA 0.602 56.729 56.100 0.044 0.000 1.124 120 R CB 0.124 30.334 30.300 -0.149 0.000 0.891 120 R HN 0.003 nan 8.270 nan 0.000 0.410 121 R N 3.579 124.174 120.500 0.159 0.000 2.621 121 R HA 0.418 4.757 4.340 -0.000 0.000 0.284 121 R C -1.443 174.986 176.300 0.215 0.000 0.998 121 R CA -0.929 55.307 56.100 0.227 0.000 0.895 121 R CB 2.274 32.650 30.300 0.126 0.000 1.195 121 R HN 0.357 nan 8.270 nan 0.000 0.450 122 V N 2.327 122.437 119.914 0.327 0.000 2.488 122 V HA 0.246 4.366 4.120 -0.000 0.000 0.293 122 V C 0.114 176.425 176.094 0.362 0.000 1.027 122 V CA -0.901 61.571 62.300 0.286 0.000 0.862 122 V CB 2.006 33.998 31.823 0.281 0.000 1.008 122 V HN 0.621 nan 8.190 nan 0.000 0.428 123 E N 6.390 126.745 120.200 0.258 0.000 2.413 123 E HA 0.150 4.500 4.350 -0.000 0.000 0.263 123 E C -2.239 174.503 176.600 0.236 0.000 1.015 123 E CA -1.212 55.343 56.400 0.259 0.000 0.916 123 E CB 0.836 30.629 29.700 0.155 0.000 0.947 123 E HN 0.453 nan 8.360 nan 0.000 0.440 124 P HA 0.040 nan 4.420 nan 0.000 0.280 124 P C -0.899 176.429 177.300 0.048 0.000 1.244 124 P CA -0.335 62.811 63.100 0.076 0.000 0.784 124 P CB 0.944 32.511 31.700 -0.223 0.000 0.913 125 T N 2.774 117.369 114.554 0.069 0.000 2.762 125 T HA 0.258 4.607 4.350 -0.000 0.000 0.303 125 T C 0.188 174.903 174.700 0.025 0.000 0.977 125 T CA -0.281 61.851 62.100 0.053 0.000 0.961 125 T CB 0.108 69.020 68.868 0.074 0.000 0.944 125 T HN 0.100 nan 8.240 nan 0.000 0.481 126 V N 5.085 124.997 119.914 -0.004 0.000 2.364 126 V HA 0.567 4.686 4.120 -0.000 0.000 0.272 126 V C 0.723 176.826 176.094 0.015 0.000 1.036 126 V CA -0.773 61.509 62.300 -0.029 0.000 0.880 126 V CB 0.874 32.649 31.823 -0.079 0.000 0.991 126 V HN 0.999 nan 8.190 nan 0.000 0.460 127 T N 2.294 116.872 114.554 0.040 0.000 2.893 127 T HA 0.807 5.157 4.350 -0.000 0.000 0.291 127 T C -0.818 173.939 174.700 0.096 0.000 1.028 127 T CA -0.664 61.503 62.100 0.112 0.000 0.995 127 T CB 1.907 70.890 68.868 0.193 0.000 1.051 127 T HN 0.267 nan 8.240 nan 0.000 0.470 128 V N 3.776 123.781 119.914 0.151 0.000 2.715 128 V HA 0.879 4.999 4.120 -0.000 0.000 0.310 128 V C -1.116 175.084 176.094 0.176 0.000 1.054 128 V CA -0.802 61.557 62.300 0.098 0.000 0.928 128 V CB 1.206 33.165 31.823 0.226 0.000 1.007 128 V HN 1.135 nan 8.190 nan 0.000 0.437 129 Y N 2.598 122.852 120.300 -0.075 0.000 2.598 129 Y HA 0.696 5.246 4.550 -0.000 0.000 0.333 129 Y C -3.515 172.198 175.900 -0.311 0.000 1.196 129 Y CA -2.501 55.507 58.100 -0.153 0.000 1.145 129 Y CB 0.837 39.287 38.460 -0.017 0.000 1.349 129 Y HN 0.418 nan 8.280 nan 0.000 0.469 130 P HA 0.545 nan 4.420 nan 0.000 0.279 130 P C -0.915 176.440 177.300 0.091 0.000 1.276 130 P CA -0.357 62.640 63.100 -0.171 0.000 0.801 130 P CB 1.164 32.788 31.700 -0.127 0.000 1.127 131 T N -2.321 112.241 114.554 0.014 0.000 3.313 131 T HA 0.686 5.035 4.350 -0.000 0.000 0.333 131 T C -1.298 173.415 174.700 0.021 0.000 0.904 131 T CA -0.933 61.202 62.100 0.058 0.000 1.079 131 T CB -0.109 68.809 68.868 0.082 0.000 1.017 131 T HN 0.502 nan 8.240 nan 0.000 0.471 132 K N -0.473 119.944 120.400 0.029 0.000 2.545 132 K HA 0.451 4.770 4.320 -0.000 0.000 0.287 132 K C -0.871 175.747 176.600 0.030 0.000 1.074 132 K CA -0.525 55.778 56.287 0.026 0.000 1.048 132 K CB -0.074 32.438 32.500 0.021 0.000 1.384 132 K HN 0.307 nan 8.250 nan 0.000 0.440 133 T N 2.982 117.550 114.554 0.024 0.000 2.882 133 T HA 0.251 4.601 4.350 -0.000 0.000 0.287 133 T C -0.298 174.416 174.700 0.024 0.000 1.014 133 T CA -0.575 61.539 62.100 0.022 0.000 1.049 133 T CB 0.759 69.636 68.868 0.016 0.000 1.001 133 T HN 0.620 nan 8.240 nan 0.000 0.525 134 Q N 0.593 120.407 119.800 0.023 0.000 2.788 134 Q HA 0.349 4.689 4.340 -0.000 0.000 0.278 134 Q C -2.401 173.608 176.000 0.016 0.000 1.126 134 Q CA -1.600 54.217 55.803 0.023 0.000 1.017 134 Q CB 0.383 29.140 28.738 0.031 0.000 1.219 134 Q HN 0.361 nan 8.270 nan 0.000 0.503 135 P HA 0.142 nan 4.420 nan 0.000 0.252 135 P C -0.251 177.047 177.300 -0.002 0.000 1.211 135 P CA -0.342 62.759 63.100 0.002 0.000 0.824 135 P CB 0.606 32.305 31.700 -0.002 0.000 1.077 136 L N 0.557 121.782 121.223 0.005 0.000 3.212 136 L HA -0.223 4.117 4.340 -0.000 0.000 0.540 136 L C 1.016 177.876 176.870 -0.018 0.000 1.001 136 L CA -0.082 54.760 54.840 0.004 0.000 1.266 136 L CB 0.322 42.385 42.059 0.006 0.000 1.138 136 L HN 0.111 nan 8.230 nan 0.000 0.581 137 E N 2.845 123.038 120.200 -0.011 0.000 2.057 137 E HA 0.069 4.418 4.350 -0.000 0.000 0.190 137 E C 0.238 176.799 176.600 -0.065 0.000 0.969 137 E CA 1.735 58.086 56.400 -0.081 0.000 0.812 137 E CB 0.146 29.779 29.700 -0.112 0.000 0.777 137 E HN 0.930 nan 8.360 nan 0.000 0.455 138 H N -1.476 117.493 119.070 -0.170 0.000 3.726 138 H HA 0.265 4.821 4.556 -0.000 0.000 0.461 138 H C -1.057 174.050 175.328 -0.370 0.000 1.716 138 H CA -0.792 55.026 56.048 -0.384 0.000 1.671 138 H CB -0.523 29.035 29.762 -0.341 0.000 2.489 138 H HN 0.013 nan 8.280 nan 0.000 0.539 139 H N 0.461 119.555 119.070 0.040 0.000 4.747 139 H HA -0.140 4.415 4.556 -0.000 0.000 0.260 139 H C -0.914 174.381 175.328 -0.054 0.000 0.537 139 H CA 0.575 56.598 56.048 -0.042 0.000 0.689 139 H CB -0.388 29.302 29.762 -0.120 0.000 0.913 139 H HN 0.868 nan 8.280 nan 0.000 0.306 140 N N 1.570 120.308 118.700 0.063 0.000 2.430 140 N HA 0.536 5.276 4.740 -0.000 0.000 0.298 140 N C 0.439 175.874 175.510 -0.125 0.000 1.130 140 N CA -0.773 52.262 53.050 -0.026 0.000 0.894 140 N CB 1.872 40.344 38.487 -0.025 0.000 1.209 140 N HN 0.290 nan 8.380 nan 0.000 0.503 141 L N 0.811 121.944 121.223 -0.151 0.000 2.360 141 L HA 0.452 4.792 4.340 -0.000 0.000 0.271 141 L C -0.436 176.215 176.870 -0.365 0.000 1.057 141 L CA -1.016 53.684 54.840 -0.234 0.000 0.803 141 L CB 1.099 43.066 42.059 -0.154 0.000 1.207 141 L HN 0.249 nan 8.230 nan 0.000 0.445 142 L N 2.627 123.550 121.223 -0.501 0.000 2.316 142 L HA 0.443 4.782 4.340 -0.000 0.000 0.280 142 L C -0.681 175.961 176.870 -0.380 0.000 1.006 142 L CA -0.251 54.184 54.840 -0.674 0.000 0.836 142 L CB 1.648 43.054 42.059 -1.088 0.000 1.221 142 L HN 0.180 nan 8.230 nan 0.000 0.418 143 V N 4.696 124.368 119.914 -0.404 0.000 2.350 143 V HA 0.256 4.376 4.120 -0.000 0.000 0.276 143 V C 0.044 175.943 176.094 -0.326 0.000 1.028 143 V CA -0.563 61.510 62.300 -0.378 0.000 0.860 143 V CB 1.182 32.559 31.823 -0.744 0.000 0.990 143 V HN 0.898 nan 8.190 nan 0.000 0.453 144 c N 5.227 123.818 118.600 -0.014 0.000 2.303 144 c HA 0.565 5.135 4.570 -0.000 0.000 0.341 144 c C 0.876 174.829 174.090 -0.227 0.000 1.244 144 c CA -0.196 55.980 56.329 -0.254 0.000 1.765 144 c CB -0.009 42.055 42.510 -0.745 0.000 2.379 144 c HN 0.915 nan 8.230 nan 0.000 0.530 145 S N 5.588 121.187 115.700 -0.169 0.000 2.528 145 S HA 0.467 4.937 4.470 -0.000 0.000 0.303 145 S C -0.602 173.983 174.600 -0.026 0.000 1.123 145 S CA -0.449 57.723 58.200 -0.047 0.000 1.138 145 S CB 0.246 63.508 63.200 0.104 0.000 0.984 145 S HN 0.686 nan 8.310 nan 0.000 0.474 146 V N 5.878 125.751 119.914 -0.067 0.000 2.372 146 V HA 0.482 4.602 4.120 -0.000 0.000 0.261 146 V C 0.442 176.591 176.094 0.092 0.000 1.055 146 V CA -0.278 61.961 62.300 -0.101 0.000 0.930 146 V CB 0.327 31.959 31.823 -0.319 0.000 1.031 146 V HN 0.919 nan 8.190 nan 0.000 0.479 147 S N 2.335 118.129 115.700 0.156 0.000 2.599 147 S HA 0.644 5.114 4.470 -0.000 0.000 0.294 147 S C -0.244 174.539 174.600 0.305 0.000 1.094 147 S CA -0.332 58.029 58.200 0.269 0.000 0.931 147 S CB 1.768 65.064 63.200 0.160 0.000 1.093 147 S HN 0.905 nan 8.310 nan 0.000 0.488 148 D N -0.344 120.207 120.400 0.251 0.000 2.716 148 D HA -0.156 4.484 4.640 -0.000 0.000 0.239 148 D C -0.489 175.981 176.300 0.284 0.000 1.125 148 D CA 1.289 55.400 54.000 0.184 0.000 0.681 148 D CB -2.006 38.878 40.800 0.140 0.000 1.070 148 D HN 0.679 nan 8.370 nan 0.000 0.432 149 F N -1.185 118.837 119.950 0.121 0.000 2.594 149 F HA 0.833 5.360 4.527 -0.000 0.000 0.335 149 F C -1.010 175.014 175.800 0.373 0.000 1.058 149 F CA -1.502 56.586 58.000 0.147 0.000 0.981 149 F CB 1.200 40.071 39.000 -0.216 0.000 1.289 149 F HN -0.042 nan 8.300 nan 0.000 0.490 150 Y N 1.990 122.598 120.300 0.514 0.000 2.409 150 Y HA 0.441 4.990 4.550 -0.000 0.000 0.321 150 Y C -3.002 173.180 175.900 0.470 0.000 1.209 150 Y CA -2.184 56.188 58.100 0.454 0.000 1.086 150 Y CB 2.039 40.671 38.460 0.285 0.000 1.320 150 Y HN 0.555 nan 8.280 nan 0.000 0.440 151 P HA 0.198 nan 4.420 nan 0.000 0.293 151 P C 0.473 177.708 177.300 -0.108 0.000 1.298 151 P CA 0.467 63.255 63.100 -0.520 0.000 0.757 151 P CB 0.999 32.461 31.700 -0.397 0.000 1.262 152 G N -0.703 107.674 108.800 -0.705 0.000 2.484 152 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 152 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 152 G C 0.720 175.478 174.900 -0.238 0.000 1.130 152 G CA -0.027 44.437 45.100 -1.059 0.000 0.784 152 G HN 0.497 nan 8.290 nan 0.000 0.543 153 N N 0.369 119.002 118.700 -0.111 0.000 2.292 153 N HA 0.178 4.918 4.740 -0.000 0.000 0.258 153 N C -0.560 175.009 175.510 0.097 0.000 1.261 153 N CA 0.844 53.886 53.050 -0.012 0.000 0.845 153 N CB 1.365 39.853 38.487 0.003 0.000 1.064 153 N HN 0.293 nan 8.380 nan 0.000 0.471 154 I N 0.355 120.927 120.570 0.003 0.000 2.624 154 I HA 0.010 4.180 4.170 -0.000 0.000 0.296 154 I C -1.754 174.310 176.117 -0.088 0.000 1.792 154 I CA -0.569 60.698 61.300 -0.055 0.000 0.970 154 I CB 1.721 39.559 38.000 -0.269 0.000 1.502 154 I HN 0.257 nan 8.210 nan 0.000 0.549 155 E N 5.845 125.988 120.200 -0.094 0.000 2.176 155 E HA 0.513 4.863 4.350 -0.000 0.000 0.267 155 E C -1.287 175.244 176.600 -0.115 0.000 0.893 155 E CA -0.547 55.808 56.400 -0.076 0.000 0.761 155 E CB 2.712 32.392 29.700 -0.034 0.000 1.133 155 E HN 0.289 nan 8.360 nan 0.000 0.409 156 V N 4.482 124.323 119.914 -0.121 0.000 2.327 156 V HA 0.341 4.461 4.120 -0.000 0.000 0.272 156 V C 0.028 176.041 176.094 -0.135 0.000 1.019 156 V CA -0.593 61.603 62.300 -0.174 0.000 0.814 156 V CB 0.715 32.398 31.823 -0.233 0.000 1.040 156 V HN 0.401 nan 8.190 nan 0.000 0.440 157 R N 2.528 123.000 120.500 -0.046 0.000 2.604 157 R HA 0.518 4.858 4.340 -0.000 0.000 0.287 157 R C -1.230 175.147 176.300 0.128 0.000 0.970 157 R CA -0.535 55.605 56.100 0.066 0.000 0.946 157 R CB 2.224 32.669 30.300 0.242 0.000 1.127 157 R HN 0.548 nan 8.270 nan 0.000 0.473 158 W N 1.592 122.927 121.300 0.058 0.000 2.496 158 W HA 0.409 5.068 4.660 -0.000 0.000 0.327 158 W C -0.726 175.790 176.519 -0.006 0.000 1.086 158 W CA -0.417 56.994 57.345 0.109 0.000 1.222 158 W CB 1.126 30.592 29.460 0.010 0.000 1.304 158 W HN 0.329 nan 8.180 nan 0.000 0.547 159 F N 2.485 122.716 119.950 0.468 0.000 2.565 159 F HA 0.469 4.995 4.527 -0.000 0.000 0.313 159 F C -0.053 175.882 175.800 0.225 0.000 1.091 159 F CA -1.363 56.791 58.000 0.257 0.000 0.915 159 F CB 1.966 41.065 39.000 0.165 0.000 1.208 159 F HN 0.084 nan 8.300 nan 0.000 0.453 160 R N 3.033 123.657 120.500 0.207 0.000 2.422 160 R HA 0.297 4.637 4.340 -0.000 0.000 0.307 160 R C -0.630 175.662 176.300 -0.012 0.000 1.004 160 R CA -0.245 55.857 56.100 0.003 0.000 0.882 160 R CB 0.404 30.656 30.300 -0.080 0.000 1.164 160 R HN 0.857 nan 8.270 nan 0.000 0.489 161 N N 2.752 121.437 118.700 -0.025 0.000 2.758 161 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 161 N C 0.520 176.066 175.510 0.059 0.000 1.076 161 N CA 1.408 54.452 53.050 -0.011 0.000 0.696 161 N CB -0.991 37.465 38.487 -0.051 0.000 0.979 161 N HN 1.088 nan 8.380 nan 0.000 0.550 162 G N -0.774 108.109 108.800 0.139 0.000 2.166 162 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 162 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 162 G C -0.058 175.002 174.900 0.266 0.000 0.986 162 G CA 1.026 46.244 45.100 0.196 0.000 0.683 162 G HN 0.550 nan 8.290 nan 0.000 0.527 163 K N 0.785 121.305 120.400 0.200 0.000 2.316 163 K HA 0.424 4.744 4.320 -0.000 0.000 0.267 163 K C 0.251 176.810 176.600 -0.069 0.000 1.025 163 K CA -0.631 55.705 56.287 0.082 0.000 0.896 163 K CB 1.702 34.211 32.500 0.015 0.000 1.124 163 K HN 0.455 nan 8.250 nan 0.000 0.451 164 E N 3.075 123.100 120.200 -0.291 0.000 2.437 164 E HA -0.082 4.268 4.350 -0.000 0.000 0.263 164 E C -0.449 175.924 176.600 -0.379 0.000 1.030 164 E CA 0.336 56.248 56.400 -0.815 0.000 0.934 164 E CB 0.673 29.945 29.700 -0.713 0.000 0.943 164 E HN 0.298 nan 8.360 nan 0.000 0.444 165 E N 3.165 123.164 120.200 -0.335 0.000 2.222 165 E HA 0.303 4.653 4.350 -0.000 0.000 0.267 165 E C -0.229 176.305 176.600 -0.109 0.000 0.963 165 E CA -0.631 55.686 56.400 -0.138 0.000 0.837 165 E CB 1.692 31.363 29.700 -0.047 0.000 1.183 165 E HN 0.547 nan 8.360 nan 0.000 0.403 166 K N -0.300 120.060 120.400 -0.066 0.000 2.618 166 K HA 0.177 4.497 4.320 -0.000 0.000 0.205 166 K C -0.484 176.097 176.600 -0.031 0.000 1.445 166 K CA 0.153 56.413 56.287 -0.046 0.000 1.034 166 K CB 1.340 33.810 32.500 -0.051 0.000 1.209 166 K HN 0.299 nan 8.250 nan 0.000 0.627 167 T N -1.025 113.507 114.554 -0.036 0.000 2.896 167 T HA 0.448 4.797 4.350 -0.000 0.000 0.297 167 T C 0.319 174.989 174.700 -0.049 0.000 1.108 167 T CA 0.111 62.190 62.100 -0.035 0.000 1.004 167 T CB 1.841 70.687 68.868 -0.036 0.000 1.159 167 T HN 0.251 nan 8.240 nan 0.000 0.499 168 G N 1.364 110.134 108.800 -0.050 0.000 2.143 168 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.249 168 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.249 168 G C 0.018 174.874 174.900 -0.074 0.000 0.981 168 G CA -0.396 44.660 45.100 -0.074 0.000 0.665 168 G HN 0.587 nan 8.290 nan 0.000 0.528 169 I N 0.931 121.481 120.570 -0.034 0.000 2.365 169 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 169 I C 0.408 176.528 176.117 0.004 0.000 1.004 169 I CA -0.846 60.457 61.300 0.005 0.000 1.311 169 I CB 1.466 39.493 38.000 0.046 0.000 1.401 169 I HN -0.089 nan 8.210 nan 0.000 0.491 170 V N 5.127 125.049 119.914 0.013 0.000 2.525 170 V HA 0.490 4.610 4.120 -0.000 0.000 0.299 170 V C -0.131 175.977 176.094 0.024 0.000 1.034 170 V CA -0.474 61.831 62.300 0.008 0.000 0.863 170 V CB 1.881 33.699 31.823 -0.009 0.000 0.999 170 V HN 0.851 nan 8.190 nan 0.000 0.423 171 S N 2.222 117.934 115.700 0.020 0.000 2.599 171 S HA 0.525 4.995 4.470 -0.000 0.000 0.287 171 S C 1.050 175.659 174.600 0.016 0.000 1.105 171 S CA 0.266 58.478 58.200 0.020 0.000 0.899 171 S CB 2.258 65.467 63.200 0.015 0.000 1.100 171 S HN 0.998 nan 8.310 nan 0.000 0.482 172 T N 0.534 115.100 114.554 0.020 0.000 3.043 172 T HA 0.482 4.832 4.350 -0.000 0.000 0.263 172 T C 1.331 176.044 174.700 0.022 0.000 1.094 172 T CA 0.862 62.976 62.100 0.023 0.000 1.127 172 T CB -0.992 67.896 68.868 0.033 0.000 0.905 172 T HN 1.923 nan 8.240 nan 0.000 0.490 173 G N 1.165 109.977 108.800 0.019 0.000 2.698 173 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.225 173 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.225 173 G C -0.818 174.100 174.900 0.030 0.000 1.345 173 G CA -0.504 44.605 45.100 0.014 0.000 0.871 173 G HN 0.736 nan 8.290 nan 0.000 0.540 174 L N 0.132 121.366 121.223 0.018 0.000 2.418 174 L HA 0.576 4.916 4.340 -0.000 0.000 0.274 174 L C 0.490 177.405 176.870 0.075 0.000 1.135 174 L CA -0.107 54.752 54.840 0.032 0.000 0.870 174 L CB 0.926 42.939 42.059 -0.076 0.000 1.154 174 L HN 0.711 nan 8.230 nan 0.000 0.462 175 V N 6.514 126.502 119.914 0.125 0.000 2.384 175 V HA 0.472 4.591 4.120 -0.000 0.000 0.287 175 V C 0.196 176.381 176.094 0.152 0.000 1.020 175 V CA -0.767 61.597 62.300 0.107 0.000 0.850 175 V CB 1.423 33.288 31.823 0.069 0.000 0.987 175 V HN 0.747 nan 8.190 nan 0.000 0.436 176 R N 3.764 124.316 120.500 0.087 0.000 2.254 176 R HA 0.313 4.653 4.340 -0.000 0.000 0.318 176 R C 0.483 176.670 176.300 -0.187 0.000 1.031 176 R CA -0.448 55.580 56.100 -0.120 0.000 0.905 176 R CB 0.663 30.891 30.300 -0.119 0.000 1.050 176 R HN 0.709 nan 8.270 nan 0.000 0.456 177 N N 2.638 121.175 118.700 -0.272 0.000 2.446 177 N HA 0.003 4.743 4.740 -0.000 0.000 0.179 177 N C 0.994 176.403 175.510 -0.167 0.000 1.054 177 N CA 1.051 53.998 53.050 -0.172 0.000 0.905 177 N CB 0.517 38.923 38.487 -0.135 0.000 0.973 177 N HN 0.939 nan 8.380 nan 0.000 0.448 178 G N 1.707 110.359 108.800 -0.247 0.000 2.179 178 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 178 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 178 G C 0.047 174.874 174.900 -0.123 0.000 0.977 178 G CA 0.589 45.569 45.100 -0.199 0.000 0.641 178 G HN 0.538 nan 8.290 nan 0.000 0.533 179 D N -1.531 118.819 120.400 -0.083 0.000 2.772 179 D HA 0.276 4.916 4.640 -0.000 0.000 0.272 179 D C 0.590 176.989 176.300 0.164 0.000 1.314 179 D CA -0.935 53.101 54.000 0.061 0.000 0.835 179 D CB -0.864 39.951 40.800 0.025 0.000 1.080 179 D HN 0.601 nan 8.370 nan 0.000 0.482 180 W N 0.737 121.924 121.300 -0.188 0.000 4.435 180 W HA -0.215 4.445 4.660 -0.000 0.000 0.351 180 W C -0.247 176.184 176.519 -0.146 0.000 1.319 180 W CA 1.004 58.230 57.345 -0.197 0.000 0.791 180 W CB -2.637 26.667 29.460 -0.259 0.000 2.419 180 W HN 0.311 nan 8.180 nan 0.000 1.406 181 T N -2.850 111.607 114.554 -0.162 0.000 2.971 181 T HA 0.728 5.078 4.350 -0.000 0.000 0.304 181 T C -0.478 173.962 174.700 -0.433 0.000 1.038 181 T CA -0.949 61.051 62.100 -0.167 0.000 1.007 181 T CB 1.499 70.345 68.868 -0.036 0.000 1.055 181 T HN -0.054 nan 8.240 nan 0.000 0.451 182 F N 1.520 121.187 119.950 -0.472 0.000 2.411 182 F HA 0.747 5.274 4.527 -0.001 0.000 0.324 182 F C 0.732 176.155 175.800 -0.627 0.000 1.086 182 F CA -0.554 57.020 58.000 -0.710 0.000 1.028 182 F CB 1.566 39.834 39.000 -1.220 0.000 1.284 182 F HN 0.886 nan 8.300 nan 0.000 0.501 183 Q N -0.628 119.164 119.800 -0.013 0.000 2.575 183 Q HA 0.651 4.991 4.340 -0.000 0.000 0.290 183 Q C -1.659 174.522 176.000 0.303 0.000 0.963 183 Q CA -1.039 54.932 55.803 0.280 0.000 0.783 183 Q CB 2.418 31.243 28.738 0.145 0.000 1.467 183 Q HN 0.636 nan 8.270 nan 0.000 0.402 184 T N 0.548 115.258 114.554 0.260 0.000 2.957 184 T HA 0.499 4.849 4.350 -0.000 0.000 0.336 184 T C -1.963 172.772 174.700 0.057 0.000 1.462 184 T CA -0.615 61.568 62.100 0.137 0.000 1.073 184 T CB 1.311 70.252 68.868 0.121 0.000 1.319 184 T HN 0.565 nan 8.240 nan 0.000 0.485 185 L N 4.181 125.424 121.223 0.032 0.000 2.345 185 L HA 0.583 4.922 4.340 -0.000 0.000 0.274 185 L C -0.579 176.289 176.870 -0.004 0.000 0.999 185 L CA -1.044 53.798 54.840 0.003 0.000 0.849 185 L CB 1.913 43.986 42.059 0.025 0.000 1.220 185 L HN 0.434 nan 8.230 nan 0.000 0.422 186 V N 4.342 124.238 119.914 -0.030 0.000 2.240 186 V HA 0.330 4.450 4.120 -0.000 0.000 0.265 186 V C 0.415 176.627 176.094 0.196 0.000 1.073 186 V CA -0.241 62.069 62.300 0.016 0.000 0.857 186 V CB 0.737 32.499 31.823 -0.100 0.000 1.114 186 V HN 0.736 nan 8.190 nan 0.000 0.469 187 M N 4.541 124.233 119.600 0.153 0.000 2.274 187 M HA 0.544 5.024 4.480 -0.000 0.000 0.344 187 M C -0.634 175.705 176.300 0.065 0.000 1.161 187 M CA -0.413 54.967 55.300 0.132 0.000 1.126 187 M CB 1.438 34.032 32.600 -0.010 0.000 1.522 187 M HN 0.418 nan 8.290 nan 0.000 0.461 188 L N 1.994 123.093 121.223 -0.207 0.000 2.346 188 L HA 0.437 4.777 4.340 -0.000 0.000 0.274 188 L C -0.992 175.645 176.870 -0.388 0.000 1.007 188 L CA -0.111 54.467 54.840 -0.437 0.000 0.818 188 L CB 1.826 43.236 42.059 -1.081 0.000 1.284 188 L HN 0.644 nan 8.230 nan 0.000 0.424 189 E N 3.846 123.877 120.200 -0.281 0.000 2.055 189 E HA 0.526 4.876 4.350 -0.000 0.000 0.274 189 E C -0.917 175.528 176.600 -0.258 0.000 0.949 189 E CA -0.324 55.933 56.400 -0.239 0.000 0.775 189 E CB 0.874 30.473 29.700 -0.169 0.000 1.097 189 E HN 0.741 nan 8.360 nan 0.000 0.404 190 T N -2.050 112.332 114.554 -0.287 0.000 2.769 190 T HA 0.417 4.767 4.350 -0.000 0.000 0.306 190 T C -0.611 173.971 174.700 -0.197 0.000 1.400 190 T CA -0.827 61.126 62.100 -0.245 0.000 1.007 190 T CB 1.218 69.993 68.868 -0.155 0.000 1.392 190 T HN 0.058 nan 8.240 nan 0.000 0.500 191 V N 1.816 121.651 119.914 -0.132 0.000 2.326 191 V HA 0.473 4.592 4.120 -0.000 0.000 0.281 191 V C -2.460 173.693 176.094 0.097 0.000 1.015 191 V CA -1.669 60.617 62.300 -0.024 0.000 0.823 191 V CB 0.596 32.395 31.823 -0.041 0.000 1.009 191 V HN 0.791 nan 8.190 nan 0.000 0.436 192 P HA 0.258 nan 4.420 nan 0.000 0.268 192 P C -0.555 176.852 177.300 0.179 0.000 1.205 192 P CA -0.082 63.206 63.100 0.313 0.000 0.771 192 P CB 0.377 32.329 31.700 0.420 0.000 0.858 193 Q N 1.824 121.708 119.800 0.139 0.000 2.788 193 Q HA 0.236 4.575 4.340 -0.000 0.000 0.261 193 Q C 0.611 176.627 176.000 0.027 0.000 1.029 193 Q CA -0.293 55.546 55.803 0.060 0.000 0.848 193 Q CB 0.755 29.510 28.738 0.028 0.000 1.185 193 Q HN 0.390 nan 8.270 nan 0.000 0.482 194 S N 1.351 117.064 115.700 0.021 0.000 2.746 194 S HA -0.363 4.107 4.470 -0.000 0.000 0.526 194 S C 1.547 176.121 174.600 -0.043 0.000 0.959 194 S CA 2.237 60.425 58.200 -0.019 0.000 3.281 194 S CB -0.988 62.203 63.200 -0.015 0.000 2.286 194 S HN 0.922 nan 8.310 nan 0.000 0.525 195 G N 2.279 111.058 108.800 -0.036 0.000 2.807 195 G HA2 0.107 4.067 3.960 -0.000 0.000 0.207 195 G HA3 0.107 4.067 3.960 -0.000 0.000 0.207 195 G C 0.043 174.904 174.900 -0.065 0.000 1.151 195 G CA 0.306 45.378 45.100 -0.048 0.000 0.800 195 G HN 0.641 nan 8.290 nan 0.000 0.523 196 E N -0.285 119.871 120.200 -0.073 0.000 2.197 196 E HA 0.402 4.752 4.350 -0.000 0.000 0.281 196 E C -1.145 175.363 176.600 -0.154 0.000 0.995 196 E CA -0.540 55.773 56.400 -0.145 0.000 0.808 196 E CB 2.755 32.338 29.700 -0.195 0.000 1.093 196 E HN -0.050 nan 8.360 nan 0.000 0.394 197 V N 5.361 125.169 119.914 -0.176 0.000 2.384 197 V HA 0.332 4.451 4.120 -0.000 0.000 0.287 197 V C -1.540 174.527 176.094 -0.045 0.000 1.020 197 V CA -0.468 61.804 62.300 -0.047 0.000 0.850 197 V CB 0.312 32.130 31.823 -0.008 0.000 0.987 197 V HN 0.516 nan 8.190 nan 0.000 0.436 198 Y N 3.402 123.834 120.300 0.220 0.000 2.387 198 Y HA 0.734 5.284 4.550 -0.000 0.000 0.330 198 Y C 0.732 176.871 175.900 0.398 0.000 1.133 198 Y CA -0.634 57.638 58.100 0.285 0.000 1.152 198 Y CB 2.145 40.735 38.460 0.217 0.000 1.215 198 Y HN 0.552 nan 8.280 nan 0.000 0.466 199 T N 1.489 116.414 114.554 0.618 0.000 2.886 199 T HA 0.296 4.646 4.350 -0.000 0.000 0.292 199 T C -1.423 173.560 174.700 0.472 0.000 1.012 199 T CA -0.613 61.764 62.100 0.462 0.000 0.982 199 T CB 1.170 70.172 68.868 0.223 0.000 1.018 199 T HN 0.780 nan 8.240 nan 0.000 0.451 200 c N 4.166 122.839 118.600 0.121 0.000 2.264 200 c HA 0.596 5.165 4.570 -0.000 0.000 0.324 200 c C 0.113 174.087 174.090 -0.193 0.000 1.267 200 c CA -0.356 55.775 56.329 -0.329 0.000 1.618 200 c CB -0.302 41.684 42.510 -0.873 0.000 2.278 200 c HN 0.951 nan 8.230 nan 0.000 0.499 201 Q N 4.156 123.877 119.800 -0.133 0.000 2.245 201 Q HA 0.735 5.075 4.340 -0.000 0.000 0.256 201 Q C -1.468 174.443 176.000 -0.148 0.000 0.942 201 Q CA -0.418 55.299 55.803 -0.142 0.000 0.896 201 Q CB 1.656 30.287 28.738 -0.179 0.000 1.272 201 Q HN 0.698 nan 8.270 nan 0.000 0.442 202 V N 3.363 123.190 119.914 -0.145 0.000 2.577 202 V HA 0.367 4.487 4.120 -0.000 0.000 0.303 202 V C -1.240 174.790 176.094 -0.107 0.000 1.042 202 V CA -0.754 61.450 62.300 -0.159 0.000 0.872 202 V CB 2.001 33.697 31.823 -0.211 0.000 0.998 202 V HN 0.839 nan 8.190 nan 0.000 0.423 203 E N 3.438 123.586 120.200 -0.087 0.000 2.185 203 E HA 0.516 4.866 4.350 -0.000 0.000 0.261 203 E C -1.040 175.565 176.600 0.009 0.000 0.879 203 E CA -0.504 55.875 56.400 -0.035 0.000 0.756 203 E CB 2.034 31.718 29.700 -0.027 0.000 1.152 203 E HN 0.791 nan 8.360 nan 0.000 0.416 204 H N 3.561 122.573 119.070 -0.098 0.000 2.768 204 H HA 0.265 4.821 4.556 -0.000 0.000 0.371 204 H C -1.971 173.342 175.328 -0.024 0.000 1.151 204 H CA -2.778 53.221 56.048 -0.081 0.000 1.165 204 H CB 2.257 31.953 29.762 -0.110 0.000 1.722 204 H HN 0.335 nan 8.280 nan 0.000 0.543 205 P HA -0.091 nan 4.420 nan 0.000 0.239 205 P C 0.847 177.971 177.300 -0.294 0.000 1.184 205 P CA 0.696 63.643 63.100 -0.256 0.000 0.760 205 P CB 0.203 31.789 31.700 -0.190 0.000 0.884 206 S N -0.974 114.461 115.700 -0.442 0.000 2.475 206 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 206 S C 0.887 175.467 174.600 -0.032 0.000 1.042 206 S CA -0.156 57.938 58.200 -0.176 0.000 0.935 206 S CB -0.784 62.384 63.200 -0.053 0.000 0.801 206 S HN 0.030 nan 8.310 nan 0.000 0.509 207 L N 3.226 124.446 121.223 -0.004 0.000 2.290 207 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 207 L C 1.871 178.738 176.870 -0.006 0.000 1.078 207 L CA -0.163 54.687 54.840 0.017 0.000 0.815 207 L CB 1.273 43.352 42.059 0.032 0.000 1.162 207 L HN 0.369 nan 8.230 nan 0.000 0.435 208 T N -1.778 112.774 114.554 -0.003 0.000 2.867 208 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 208 T C 0.501 175.195 174.700 -0.010 0.000 1.057 208 T CA 0.699 62.795 62.100 -0.008 0.000 1.136 208 T CB 0.039 68.904 68.868 -0.003 0.000 0.874 208 T HN 0.500 nan 8.240 nan 0.000 0.466 209 D N 1.732 122.126 120.400 -0.010 0.000 2.619 209 D HA 0.377 5.016 4.640 -0.000 0.000 0.241 209 D C -2.948 173.338 176.300 -0.023 0.000 1.087 209 D CA -1.838 52.152 54.000 -0.017 0.000 0.851 209 D CB 2.206 42.996 40.800 -0.016 0.000 1.474 209 D HN 0.040 nan 8.370 nan 0.000 0.478 210 P HA -0.036 nan 4.420 nan 0.000 0.258 210 P C -0.357 176.909 177.300 -0.057 0.000 1.172 210 P CA 0.091 63.161 63.100 -0.052 0.000 0.762 210 P CB 0.533 32.192 31.700 -0.068 0.000 0.764 211 V N 4.475 124.353 119.914 -0.060 0.000 2.509 211 V HA 0.417 4.537 4.120 -0.000 0.000 0.284 211 V C 0.536 176.581 176.094 -0.081 0.000 1.047 211 V CA 0.192 62.457 62.300 -0.058 0.000 0.952 211 V CB 1.381 33.174 31.823 -0.050 0.000 0.988 211 V HN 0.720 nan 8.190 nan 0.000 0.469 212 T N 2.289 116.803 114.554 -0.066 0.000 2.921 212 T HA 0.762 5.111 4.350 -0.000 0.000 0.297 212 T C -1.029 173.656 174.700 -0.025 0.000 1.013 212 T CA -0.669 61.390 62.100 -0.069 0.000 0.990 212 T CB 1.573 70.390 68.868 -0.085 0.000 1.023 212 T HN 0.278 nan 8.240 nan 0.000 0.447 213 V N 2.660 122.568 119.914 -0.009 0.000 2.628 213 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 213 V C -0.157 176.014 176.094 0.129 0.000 1.045 213 V CA -0.865 61.465 62.300 0.050 0.000 0.905 213 V CB 1.798 33.647 31.823 0.044 0.000 0.997 213 V HN 0.981 nan 8.190 nan 0.000 0.436 214 E N 1.882 122.182 120.200 0.166 0.000 2.221 214 E HA 0.503 4.853 4.350 -0.000 0.000 0.268 214 E C -1.412 175.389 176.600 0.336 0.000 0.933 214 E CA -0.550 55.997 56.400 0.246 0.000 0.809 214 E CB 2.936 32.730 29.700 0.157 0.000 1.190 214 E HN 0.650 nan 8.360 nan 0.000 0.406 215 W N 0.000 121.424 121.300 0.206 0.000 2.388 215 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 215 W CA 0.000 57.453 57.345 0.180 0.000 1.226 215 W CB 0.000 29.573 29.460 0.188 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535