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 1s2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVESNWGGAI LIGSDFDTVS ATANVPSASG GSSAAGTAWV GIDGDTcQTA DATA SEQUENCE ILQTGFDWYG DGTYDAWYEW XXEVSXXXXX ITISEGDSIQ MSVTATSDTS DATA SEQUENCE GSATLENLTT GQKVSKSFSN ESSGSLcRTN AEFIIEDFEE cNSNGSDcEF DATA SEQUENCE VPFASFSPAV EFTDCSVTSD GESVSLDDAQ ITQVIINNQD VTDcSVSGTT DATA SEQUENCE VScSYV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.654 174.700 -0.077 0.000 1.109 1 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 V N 3.862 123.690 119.914 -0.144 0.000 2.368 2 V HA 0.256 4.376 4.120 -0.000 0.000 0.266 2 V C 1.085 177.002 176.094 -0.297 0.000 1.045 2 V CA 0.012 62.102 62.300 -0.350 0.000 0.899 2 V CB 1.115 32.425 31.823 -0.856 0.000 1.006 2 V HN 0.925 nan 8.190 nan 0.000 0.470 3 E N 2.232 122.301 120.200 -0.220 0.000 2.276 3 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 3 E C 0.713 177.215 176.600 -0.163 0.000 0.983 3 E CA 0.350 56.660 56.400 -0.150 0.000 0.861 3 E CB 0.593 30.232 29.700 -0.101 0.000 0.817 3 E HN 0.585 nan 8.360 nan 0.000 0.485 4 S N 0.484 116.062 115.700 -0.204 0.000 2.677 4 S HA 0.143 4.613 4.470 -0.000 0.000 0.283 4 S C -0.319 174.161 174.600 -0.200 0.000 1.159 4 S CA -0.835 57.269 58.200 -0.160 0.000 1.001 4 S CB 0.514 63.656 63.200 -0.097 0.000 1.032 4 S HN 0.273 nan 8.310 nan 0.000 0.487 5 N N 3.253 121.866 118.700 -0.144 0.000 2.236 5 N HA 0.078 4.818 4.740 -0.000 0.000 0.196 5 N C -0.737 174.951 175.510 0.296 0.000 1.114 5 N CA -0.085 52.931 53.050 -0.057 0.000 0.859 5 N CB 0.071 38.560 38.487 0.002 0.000 0.982 5 N HN 0.479 nan 8.380 nan 0.000 0.493 6 W N 0.924 122.205 121.300 -0.032 0.000 2.529 6 W HA 0.727 5.387 4.660 -0.000 0.000 0.321 6 W C 0.137 176.641 176.519 -0.024 0.000 1.047 6 W CA -0.861 56.489 57.345 0.009 0.000 1.216 6 W CB 1.762 31.242 29.460 0.032 0.000 1.357 6 W HN 0.001 nan 8.180 nan 0.000 0.489 7 G N 0.918 109.820 108.800 0.170 0.000 2.566 7 G HA2 0.713 4.673 3.960 -0.000 0.000 0.311 7 G HA3 0.713 4.673 3.960 -0.000 0.000 0.311 7 G C -0.312 174.620 174.900 0.054 0.000 1.322 7 G CA 0.024 45.196 45.100 0.119 0.000 0.969 7 G HN 0.975 nan 8.290 nan 0.000 0.490 8 G N -0.377 108.452 108.800 0.048 0.000 2.260 8 G HA2 0.545 4.505 3.960 -0.000 0.000 0.250 8 G HA3 0.545 4.505 3.960 -0.000 0.000 0.250 8 G C -0.817 174.073 174.900 -0.017 0.000 1.340 8 G CA 0.107 45.199 45.100 -0.013 0.000 1.056 8 G HN 1.940 nan 8.290 nan 0.000 0.471 9 A N -0.435 122.349 122.820 -0.059 0.000 2.342 9 A HA 0.862 5.182 4.320 -0.000 0.000 0.323 9 A C -0.518 177.065 177.584 -0.001 0.000 1.125 9 A CA -0.523 51.509 52.037 -0.008 0.000 0.785 9 A CB 0.835 19.829 19.000 -0.010 0.000 1.221 9 A HN 1.094 nan 8.150 nan 0.000 0.463 10 I N 2.816 123.402 120.570 0.027 0.000 2.447 10 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 10 I C -0.894 175.246 176.117 0.039 0.000 1.023 10 I CA -0.257 61.060 61.300 0.028 0.000 1.083 10 I CB 1.756 39.814 38.000 0.096 0.000 1.245 10 I HN 0.488 nan 8.210 nan 0.000 0.434 11 L N 6.718 127.943 121.223 0.004 0.000 2.309 11 L HA 0.591 4.931 4.340 -0.000 0.000 0.282 11 L C -0.423 176.549 176.870 0.170 0.000 1.036 11 L CA -0.574 54.304 54.840 0.064 0.000 0.806 11 L CB 1.837 43.904 42.059 0.012 0.000 1.220 11 L HN 0.454 nan 8.230 nan 0.000 0.429 12 I N 1.761 122.476 120.570 0.243 0.000 2.441 12 I HA 0.736 4.906 4.170 -0.000 0.000 0.295 12 I C 0.468 176.748 176.117 0.271 0.000 0.994 12 I CA -0.173 61.290 61.300 0.272 0.000 1.144 12 I CB 1.891 39.974 38.000 0.140 0.000 1.314 12 I HN 0.779 nan 8.210 nan 0.000 0.445 13 G N 3.653 112.543 108.800 0.151 0.000 2.485 13 G HA2 0.493 4.453 3.960 -0.000 0.000 0.182 13 G HA3 0.493 4.453 3.960 -0.000 0.000 0.182 13 G C -1.482 173.169 174.900 -0.415 0.000 1.172 13 G CA -0.000 44.972 45.100 -0.213 0.000 0.996 13 G HN 0.677 nan 8.290 nan 0.000 0.496 14 S N -0.959 114.345 115.700 -0.660 0.000 2.579 14 S HA 0.563 5.033 4.470 -0.000 0.000 0.272 14 S C -0.895 173.408 174.600 -0.496 0.000 1.141 14 S CA 0.329 58.258 58.200 -0.452 0.000 0.843 14 S CB 2.233 65.300 63.200 -0.222 0.000 1.122 14 S HN 1.082 nan 8.310 nan 0.000 0.468 15 D N -0.031 120.213 120.400 -0.259 0.000 2.708 15 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 15 D C -0.805 175.440 176.300 -0.091 0.000 1.146 15 D CA 0.932 54.853 54.000 -0.132 0.000 0.662 15 D CB -1.626 39.117 40.800 -0.094 0.000 1.059 15 D HN 0.594 nan 8.370 nan 0.000 0.428 16 F N 0.595 120.548 119.950 0.004 0.000 2.538 16 F HA 0.006 4.533 4.527 -0.000 0.000 0.371 16 F C 1.930 177.733 175.800 0.004 0.000 1.087 16 F CA -0.050 57.951 58.000 0.002 0.000 1.250 16 F CB 0.707 39.700 39.000 -0.012 0.000 1.110 16 F HN -0.166 nan 8.300 nan 0.000 0.570 17 D N 1.045 121.583 120.400 0.230 0.000 2.845 17 D HA 0.068 4.708 4.640 -0.000 0.000 0.272 17 D C 0.282 176.643 176.300 0.102 0.000 1.275 17 D CA 1.045 55.125 54.000 0.134 0.000 1.029 17 D CB 0.104 40.967 40.800 0.104 0.000 1.131 17 D HN 0.346 nan 8.370 nan 0.000 0.423 18 T N 0.875 115.483 114.554 0.090 0.000 2.863 18 T HA 0.580 4.930 4.350 -0.000 0.000 0.285 18 T C -0.438 174.274 174.700 0.021 0.000 1.009 18 T CA -0.575 61.557 62.100 0.054 0.000 0.989 18 T CB 2.799 71.703 68.868 0.061 0.000 1.004 18 T HN -0.256 nan 8.240 nan 0.000 0.455 19 V N 3.067 122.966 119.914 -0.026 0.000 2.525 19 V HA 0.783 4.903 4.120 -0.000 0.000 0.299 19 V C -0.375 175.706 176.094 -0.023 0.000 1.034 19 V CA -0.705 61.541 62.300 -0.090 0.000 0.863 19 V CB 1.505 33.145 31.823 -0.304 0.000 0.999 19 V HN 1.104 nan 8.190 nan 0.000 0.423 20 S N 3.305 119.073 115.700 0.113 0.000 2.570 20 S HA 1.019 5.489 4.470 -0.000 0.000 0.270 20 S C -0.769 174.017 174.600 0.309 0.000 1.149 20 S CA -0.106 58.193 58.200 0.164 0.000 0.837 20 S CB 2.555 65.821 63.200 0.110 0.000 1.124 20 S HN 2.026 nan 8.310 nan 0.000 0.465 21 A N 0.664 123.655 122.820 0.283 0.000 2.567 21 A HA 0.761 5.081 4.320 -0.000 0.000 0.291 21 A C -0.854 176.865 177.584 0.226 0.000 1.048 21 A CA -0.769 51.438 52.037 0.283 0.000 0.661 21 A CB 0.961 20.235 19.000 0.456 0.000 1.288 21 A HN 0.940 nan 8.150 nan 0.000 0.424 22 T N 1.090 115.739 114.554 0.158 0.000 2.797 22 T HA 0.721 5.071 4.350 -0.000 0.000 0.279 22 T C -0.127 174.609 174.700 0.061 0.000 0.991 22 T CA 0.420 62.576 62.100 0.094 0.000 0.979 22 T CB 1.355 70.248 68.868 0.042 0.000 0.943 22 T HN 1.676 nan 8.240 nan 0.000 0.444 23 A N 3.902 126.742 122.820 0.033 0.000 2.386 23 A HA 0.725 5.045 4.320 -0.000 0.000 0.311 23 A C -0.088 177.474 177.584 -0.037 0.000 1.068 23 A CA -1.100 50.894 52.037 -0.072 0.000 0.743 23 A CB 0.957 19.841 19.000 -0.194 0.000 1.258 23 A HN 0.840 nan 8.150 nan 0.000 0.429 24 N N 1.219 119.869 118.700 -0.083 0.000 2.530 24 N HA 0.325 5.065 4.740 -0.000 0.000 0.277 24 N C -0.738 174.716 175.510 -0.092 0.000 1.168 24 N CA -0.272 52.713 53.050 -0.107 0.000 0.979 24 N CB 1.379 39.806 38.487 -0.100 0.000 1.141 24 N HN 0.200 nan 8.380 nan 0.000 0.459 25 V N 2.571 122.350 119.914 -0.224 0.000 2.406 25 V HA 0.302 4.421 4.120 -0.000 0.000 0.272 25 V C -1.640 174.345 176.094 -0.181 0.000 1.043 25 V CA -1.153 60.985 62.300 -0.270 0.000 0.915 25 V CB 0.890 32.349 31.823 -0.608 0.000 0.988 25 V HN 0.745 nan 8.190 nan 0.000 0.466 26 P HA 0.277 nan 4.420 nan 0.000 0.281 26 P C -0.511 176.768 177.300 -0.034 0.000 1.281 26 P CA -0.522 62.469 63.100 -0.181 0.000 0.811 26 P CB 1.546 33.007 31.700 -0.398 0.000 1.154 27 S N -0.704 114.983 115.700 -0.021 0.000 2.586 27 S HA 0.638 5.108 4.470 -0.000 0.000 0.274 27 S C -0.447 174.130 174.600 -0.038 0.000 1.281 27 S CA -0.427 57.799 58.200 0.043 0.000 1.035 27 S CB -0.412 62.799 63.200 0.017 0.000 0.962 27 S HN 0.647 nan 8.310 nan 0.000 0.512 28 A N 2.641 125.456 122.820 -0.009 0.000 2.469 28 A HA 0.866 5.186 4.320 -0.000 0.000 0.299 28 A C -0.342 177.232 177.584 -0.017 0.000 1.098 28 A CA -0.642 51.381 52.037 -0.024 0.000 0.737 28 A CB 1.911 20.984 19.000 0.121 0.000 1.312 28 A HN 0.853 nan 8.150 nan 0.000 0.414 29 S N -1.383 114.288 115.700 -0.048 0.000 2.705 29 S HA 0.737 5.206 4.470 -0.000 0.000 0.280 29 S C 0.339 174.914 174.600 -0.043 0.000 1.174 29 S CA 0.659 58.835 58.200 -0.041 0.000 0.823 29 S CB 1.400 64.563 63.200 -0.062 0.000 1.162 29 S HN 2.631 nan 8.310 nan 0.000 0.487 30 G N -0.150 108.639 108.800 -0.018 0.000 2.205 30 G HA2 0.362 4.322 3.960 -0.000 0.000 0.180 30 G HA3 0.362 4.322 3.960 -0.000 0.000 0.180 30 G C 1.107 176.022 174.900 0.026 0.000 1.004 30 G CA 0.394 45.494 45.100 -0.000 0.000 0.670 30 G HN 2.104 nan 8.290 nan 0.000 0.496 31 G N -1.113 107.707 108.800 0.033 0.000 2.459 31 G HA2 0.412 4.372 3.960 -0.000 0.000 0.685 31 G HA3 0.412 4.372 3.960 -0.000 0.000 0.685 31 G C 0.919 175.861 174.900 0.070 0.000 1.303 31 G CA 0.805 45.931 45.100 0.044 0.000 0.907 31 G HN 1.744 nan 8.290 nan 0.000 0.632 32 S N -0.617 115.121 115.700 0.064 0.000 2.400 32 S HA -0.081 4.389 4.470 -0.000 0.000 0.232 32 S C 2.253 176.934 174.600 0.136 0.000 1.025 32 S CA 2.304 60.551 58.200 0.079 0.000 0.993 32 S CB -0.147 63.074 63.200 0.034 0.000 0.808 32 S HN 1.138 nan 8.310 nan 0.000 0.478 33 S N 1.589 117.357 115.700 0.113 0.000 2.470 33 S HA 0.471 4.940 4.470 -0.000 0.000 0.225 33 S C 1.000 175.684 174.600 0.141 0.000 1.006 33 S CA 0.334 58.614 58.200 0.133 0.000 0.934 33 S CB -0.316 62.932 63.200 0.081 0.000 0.778 33 S HN 0.795 nan 8.310 nan 0.000 0.517 34 A N 1.251 124.136 122.820 0.109 0.000 2.388 34 A HA 0.749 5.068 4.320 -0.000 0.000 0.257 34 A C 0.219 177.805 177.584 0.004 0.000 1.095 34 A CA 0.112 52.180 52.037 0.053 0.000 0.791 34 A CB 0.263 19.289 19.000 0.044 0.000 1.029 34 A HN 0.500 nan 8.150 nan 0.000 0.489 35 A N 0.624 123.353 122.820 -0.152 0.000 2.557 35 A HA 0.947 5.267 4.320 -0.000 0.000 0.292 35 A C -0.189 177.144 177.584 -0.417 0.000 1.139 35 A CA -0.095 51.712 52.037 -0.383 0.000 0.665 35 A CB 0.920 19.483 19.000 -0.728 0.000 1.285 35 A HN 2.402 nan 8.150 nan 0.000 0.433 36 G N -1.487 106.861 108.800 -0.753 0.000 2.623 36 G HA2 0.699 4.659 3.960 -0.000 0.000 0.290 36 G HA3 0.699 4.659 3.960 -0.000 0.000 0.290 36 G C -1.170 172.913 174.900 -1.361 0.000 1.437 36 G CA 0.419 45.033 45.100 -0.809 0.000 0.798 36 G HN 1.409 nan 8.290 nan 0.000 0.488 37 T N -1.464 112.582 114.554 -0.845 0.000 2.894 37 T HA 0.767 5.117 4.350 -0.000 0.000 0.309 37 T C -1.099 173.396 174.700 -0.343 0.000 1.208 37 T CA 0.330 62.046 62.100 -0.641 0.000 1.016 37 T CB 1.540 70.428 68.868 0.033 0.000 1.192 37 T HN 1.800 nan 8.240 nan 0.000 0.491 38 A N 4.324 126.930 122.820 -0.355 0.000 2.356 38 A HA 0.873 5.193 4.320 -0.000 0.000 0.310 38 A C -1.067 176.489 177.584 -0.047 0.000 1.075 38 A CA -0.775 51.156 52.037 -0.176 0.000 0.746 38 A CB 1.014 19.785 19.000 -0.383 0.000 1.221 38 A HN 0.811 nan 8.150 nan 0.000 0.443 39 W N 1.075 122.409 121.300 0.057 0.000 3.074 39 W HA 0.632 5.292 4.660 -0.000 0.000 0.332 39 W C -1.521 174.955 176.519 -0.071 0.000 1.253 39 W CA -0.730 56.585 57.345 -0.051 0.000 1.180 39 W CB 0.744 30.163 29.460 -0.069 0.000 1.445 39 W HN 0.971 nan 8.180 nan 0.000 0.573 40 V N -0.178 119.848 119.914 0.188 0.000 2.815 40 V HA 1.074 5.194 4.120 -0.000 0.000 0.314 40 V C -0.253 175.898 176.094 0.095 0.000 1.064 40 V CA -0.093 62.116 62.300 -0.151 0.000 0.952 40 V CB 1.134 32.843 31.823 -0.190 0.000 1.020 40 V HN 1.302 nan 8.190 nan 0.000 0.439 41 G N 2.101 110.847 108.800 -0.090 0.000 2.559 41 G HA2 0.671 4.631 3.960 -0.000 0.000 0.291 41 G HA3 0.671 4.631 3.960 -0.000 0.000 0.291 41 G C -1.900 172.924 174.900 -0.127 0.000 1.424 41 G CA -0.840 44.278 45.100 0.030 0.000 0.786 41 G HN 0.863 nan 8.290 nan 0.000 0.485 42 I N 1.059 121.562 120.570 -0.112 0.000 2.498 42 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 42 I C -0.676 175.394 176.117 -0.079 0.000 1.032 42 I CA -0.311 60.914 61.300 -0.125 0.000 1.073 42 I CB 2.034 39.958 38.000 -0.128 0.000 1.251 42 I HN 0.595 nan 8.210 nan 0.000 0.426 43 D N 3.728 124.128 120.400 -0.000 0.000 5.703 43 D HA -0.142 4.498 4.640 -0.000 0.000 0.317 43 D C 0.749 177.123 176.300 0.124 0.000 2.508 43 D CA 1.641 55.666 54.000 0.043 0.000 1.333 43 D CB -0.630 40.149 40.800 -0.034 0.000 1.145 43 D HN 1.061 nan 8.370 nan 0.000 1.293 44 G N -0.896 107.974 108.800 0.117 0.000 2.238 44 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 44 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 44 G C 0.564 175.552 174.900 0.147 0.000 0.996 44 G CA 1.232 46.449 45.100 0.195 0.000 0.632 44 G HN 0.734 nan 8.290 nan 0.000 0.503 45 D N 0.485 120.970 120.400 0.143 0.000 2.435 45 D HA 0.078 4.718 4.640 -0.000 0.000 0.257 45 D C 2.755 179.056 176.300 0.000 0.000 1.290 45 D CA 2.715 56.736 54.000 0.035 0.000 0.994 45 D CB -0.504 40.365 40.800 0.116 0.000 1.014 45 D HN 0.437 nan 8.370 nan 0.000 0.378 46 T N -1.890 112.684 114.554 0.033 0.000 3.043 46 T HA 0.007 4.357 4.350 -0.000 0.000 0.263 46 T C 1.410 176.122 174.700 0.019 0.000 1.094 46 T CA 0.117 62.228 62.100 0.019 0.000 1.127 46 T CB -0.762 68.126 68.868 0.032 0.000 0.905 46 T HN 0.221 nan 8.240 nan 0.000 0.490 47 c N 3.305 121.925 118.600 0.033 0.000 2.176 47 c HA 0.451 5.021 4.570 -0.000 0.000 0.329 47 c C 1.074 175.172 174.090 0.014 0.000 1.113 47 c CA -0.748 55.595 56.329 0.024 0.000 1.562 47 c CB -1.045 41.485 42.510 0.033 0.000 2.040 47 c HN 0.571 nan 8.230 nan 0.000 0.460 48 Q N 2.511 122.312 119.800 0.003 0.000 2.222 48 Q HA 0.039 4.379 4.340 -0.000 0.000 0.206 48 Q C 1.608 177.606 176.000 -0.003 0.000 0.877 48 Q CA 0.507 56.307 55.803 -0.005 0.000 0.958 48 Q CB 0.271 28.999 28.738 -0.017 0.000 1.075 48 Q HN 0.949 nan 8.270 nan 0.000 0.483 49 T N -2.731 111.824 114.554 0.002 0.000 3.035 49 T HA 0.384 4.734 4.350 -0.000 0.000 0.259 49 T C 0.767 175.474 174.700 0.011 0.000 1.078 49 T CA 0.490 62.598 62.100 0.013 0.000 1.132 49 T CB 0.338 69.220 68.868 0.024 0.000 0.900 49 T HN 0.227 nan 8.240 nan 0.000 0.480 50 A N 0.149 122.951 122.820 -0.030 0.000 2.586 50 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 50 A C -2.009 175.460 177.584 -0.191 0.000 1.086 50 A CA -0.803 51.174 52.037 -0.100 0.000 0.665 50 A CB 1.384 20.319 19.000 -0.108 0.000 1.279 50 A HN 0.297 nan 8.150 nan 0.000 0.423 51 I N 0.954 121.325 120.570 -0.332 0.000 2.649 51 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 51 I C -1.888 173.925 176.117 -0.507 0.000 1.222 51 I CA -0.482 60.628 61.300 -0.316 0.000 1.046 51 I CB 1.503 39.415 38.000 -0.148 0.000 1.272 51 I HN 0.740 nan 8.210 nan 0.000 0.425 52 L N 8.423 129.327 121.223 -0.532 0.000 2.280 52 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 52 L C -0.836 175.892 176.870 -0.237 0.000 1.023 52 L CA -0.208 54.315 54.840 -0.529 0.000 0.819 52 L CB 0.972 42.655 42.059 -0.628 0.000 1.212 52 L HN 0.733 nan 8.230 nan 0.000 0.420 53 Q N 2.857 122.578 119.800 -0.130 0.000 2.462 53 Q HA 0.639 4.979 4.340 -0.000 0.000 0.285 53 Q C -1.365 174.659 176.000 0.039 0.000 1.035 53 Q CA -0.885 54.890 55.803 -0.047 0.000 0.799 53 Q CB 2.727 31.289 28.738 -0.294 0.000 1.452 53 Q HN 0.380 nan 8.270 nan 0.000 0.404 54 T N -0.625 113.861 114.554 -0.114 0.000 2.982 54 T HA 0.803 5.153 4.350 -0.000 0.000 0.321 54 T C -0.960 173.367 174.700 -0.621 0.000 1.229 54 T CA 0.364 62.215 62.100 -0.415 0.000 1.044 54 T CB 1.723 70.539 68.868 -0.087 0.000 1.184 54 T HN 1.110 nan 8.240 nan 0.000 0.477 55 G N 2.153 110.222 108.800 -1.218 0.000 2.435 55 G HA2 0.601 4.561 3.960 -0.000 0.000 0.296 55 G HA3 0.601 4.561 3.960 -0.000 0.000 0.296 55 G C -1.952 172.508 174.900 -0.734 0.000 1.240 55 G CA -0.259 44.422 45.100 -0.698 0.000 0.872 55 G HN 1.071 nan 8.290 nan 0.000 0.480 56 F N -0.704 119.088 119.950 -0.263 0.000 2.613 56 F HA 0.844 5.371 4.527 -0.000 0.000 0.314 56 F C -1.342 174.580 175.800 0.202 0.000 1.075 56 F CA -1.376 56.614 58.000 -0.017 0.000 0.945 56 F CB 1.818 40.848 39.000 0.051 0.000 1.310 56 F HN 0.326 nan 8.300 nan 0.000 0.467 57 D N 0.597 121.253 120.400 0.425 0.000 2.340 57 D HA 0.407 5.047 4.640 -0.000 0.000 0.240 57 D C -1.500 175.030 176.300 0.383 0.000 1.001 57 D CA 0.086 54.134 54.000 0.081 0.000 0.888 57 D CB 2.133 42.895 40.800 -0.063 0.000 1.310 57 D HN 0.751 nan 8.370 nan 0.000 0.474 58 W N 0.021 121.453 121.300 0.220 0.000 2.844 58 W HA 0.677 5.337 4.660 0.000 0.000 0.340 58 W C -1.606 174.819 176.519 -0.158 0.000 1.093 58 W CA -1.134 56.319 57.345 0.180 0.000 1.212 58 W CB 0.315 29.947 29.460 0.287 0.000 1.422 58 W HN 0.148 nan 8.180 nan 0.000 0.515 59 Y N 0.987 121.364 120.300 0.129 0.000 2.524 59 Y HA 0.519 5.069 4.550 -0.000 0.000 0.344 59 Y C 1.382 177.309 175.900 0.046 0.000 1.012 59 Y CA -0.593 57.556 58.100 0.082 0.000 1.068 59 Y CB 2.494 40.975 38.460 0.035 0.000 1.249 59 Y HN 0.821 nan 8.280 nan 0.000 0.468 60 G N 0.015 108.931 108.800 0.194 0.000 2.586 60 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 60 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 60 G C 0.540 175.479 174.900 0.066 0.000 1.128 60 G CA 0.946 46.106 45.100 0.100 0.000 0.774 60 G HN 0.731 nan 8.290 nan 0.000 0.543 61 D N -1.329 119.118 120.400 0.078 0.000 2.358 61 D HA 0.249 4.889 4.640 -0.000 0.000 0.224 61 D C 1.555 177.850 176.300 -0.008 0.000 1.123 61 D CA 0.041 54.058 54.000 0.029 0.000 0.833 61 D CB -0.443 40.370 40.800 0.022 0.000 0.946 61 D HN 0.323 nan 8.370 nan 0.000 0.505 62 G N 0.216 108.989 108.800 -0.045 0.000 2.159 62 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.256 62 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.256 62 G C 0.468 175.209 174.900 -0.264 0.000 0.977 62 G CA 0.599 45.624 45.100 -0.123 0.000 0.652 62 G HN 0.797 nan 8.290 nan 0.000 0.531 63 T N -2.013 112.410 114.554 -0.220 0.000 2.927 63 T HA 0.793 5.143 4.350 -0.000 0.000 0.281 63 T C -0.272 174.270 174.700 -0.263 0.000 0.998 63 T CA -0.593 61.407 62.100 -0.167 0.000 1.019 63 T CB 2.332 71.173 68.868 -0.046 0.000 1.061 63 T HN 0.508 nan 8.240 nan 0.000 0.518 64 Y N -0.534 119.931 120.300 0.274 0.000 2.677 64 Y HA 0.635 5.185 4.550 -0.000 0.000 0.334 64 Y C -0.789 175.283 175.900 0.286 0.000 1.154 64 Y CA -0.906 57.400 58.100 0.344 0.000 1.070 64 Y CB 2.014 40.626 38.460 0.254 0.000 1.294 64 Y HN 1.076 nan 8.280 nan 0.000 0.475 65 D N -0.215 120.492 120.400 0.512 0.000 2.683 65 D HA 0.652 5.292 4.640 -0.000 0.000 0.246 65 D C -1.759 174.764 176.300 0.371 0.000 1.238 65 D CA -0.725 53.494 54.000 0.364 0.000 0.759 65 D CB 1.055 42.049 40.800 0.324 0.000 1.349 65 D HN 0.768 nan 8.370 nan 0.000 0.426 66 A N 0.606 123.587 122.820 0.270 0.000 2.380 66 A HA 0.913 5.233 4.320 -0.000 0.000 0.315 66 A C -1.084 176.626 177.584 0.212 0.000 1.101 66 A CA -0.837 51.303 52.037 0.172 0.000 0.771 66 A CB 1.419 20.476 19.000 0.097 0.000 1.287 66 A HN 0.800 nan 8.150 nan 0.000 0.436 67 W N -0.098 121.266 121.300 0.107 0.000 3.005 67 W HA 0.660 5.319 4.660 -0.000 0.000 0.343 67 W C -2.151 174.441 176.519 0.121 0.000 1.243 67 W CA -0.971 56.392 57.345 0.030 0.000 1.186 67 W CB 0.611 30.005 29.460 -0.111 0.000 1.453 67 W HN 1.024 nan 8.180 nan 0.000 0.575 68 Y N -0.446 120.103 120.300 0.414 0.000 2.615 68 Y HA 0.803 5.353 4.550 -0.000 0.000 0.341 68 Y C -1.273 174.905 175.900 0.464 0.000 1.089 68 Y CA -1.504 56.798 58.100 0.337 0.000 1.049 68 Y CB 2.224 40.849 38.460 0.274 0.000 1.296 68 Y HN 0.654 nan 8.280 nan 0.000 0.470 69 E N 1.743 122.228 120.200 0.475 0.000 2.431 69 E HA 0.246 4.596 4.350 -0.000 0.000 0.287 69 E C -2.353 174.325 176.600 0.130 0.000 1.032 69 E CA -0.671 55.869 56.400 0.232 0.000 0.839 69 E CB 1.857 31.580 29.700 0.038 0.000 1.218 69 E HN 0.790 nan 8.360 nan 0.000 0.424 74 V N -0.621 119.258 119.914 -0.058 0.000 3.871 74 V HA 1.043 5.163 4.120 -0.000 0.000 0.274 74 V C 1.103 177.275 176.094 0.131 0.000 1.104 74 V CA 0.847 63.197 62.300 0.083 0.000 0.852 74 V CB 0.646 32.517 31.823 0.080 0.000 1.222 74 V HN 2.467 nan 8.190 nan 0.000 0.420 82 T N 6.447 121.001 114.554 0.001 0.000 2.797 82 T HA 0.824 5.174 4.350 -0.000 0.000 0.279 82 T C -0.661 174.017 174.700 -0.037 0.000 0.991 82 T CA -0.268 61.837 62.100 0.009 0.000 0.979 82 T CB 0.586 69.460 68.868 0.010 0.000 0.943 82 T HN 0.358 nan 8.240 nan 0.000 0.444 83 I N 3.752 124.305 120.570 -0.029 0.000 2.406 83 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 83 I C -0.014 175.969 176.117 -0.224 0.000 0.999 83 I CA -0.597 60.595 61.300 -0.180 0.000 1.124 83 I CB 2.154 40.016 38.000 -0.231 0.000 1.289 83 I HN 0.533 nan 8.210 nan 0.000 0.441 84 S N 3.789 119.288 115.700 -0.335 0.000 2.568 84 S HA 0.296 4.766 4.470 -0.000 0.000 0.293 84 S C -0.558 173.805 174.600 -0.396 0.000 1.089 84 S CA -0.701 57.349 58.200 -0.250 0.000 0.945 84 S CB 2.171 65.325 63.200 -0.076 0.000 1.077 84 S HN 0.546 nan 8.310 nan 0.000 0.485 85 E N 0.797 120.883 120.200 -0.190 0.000 2.529 85 E HA 0.169 4.519 4.350 -0.000 0.000 0.259 85 E C 1.202 177.725 176.600 -0.128 0.000 0.966 85 E CA 1.586 57.921 56.400 -0.108 0.000 0.937 85 E CB 0.267 30.030 29.700 0.105 0.000 0.923 85 E HN 1.030 nan 8.360 nan 0.000 0.468 86 G N 4.641 113.349 108.800 -0.154 0.000 2.241 86 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.244 86 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.244 86 G C 0.101 174.908 174.900 -0.154 0.000 0.998 86 G CA 0.225 45.250 45.100 -0.124 0.000 0.621 86 G HN 0.600 nan 8.290 nan 0.000 0.519 87 D N 0.527 120.796 120.400 -0.218 0.000 2.378 87 D HA 0.461 5.101 4.640 -0.000 0.000 0.238 87 D C 0.427 176.595 176.300 -0.221 0.000 1.180 87 D CA 0.957 54.826 54.000 -0.218 0.000 0.895 87 D CB 1.342 41.975 40.800 -0.278 0.000 1.192 87 D HN 0.214 nan 8.370 nan 0.000 0.438 88 S N 1.076 116.674 115.700 -0.169 0.000 2.474 88 S HA 0.431 4.900 4.470 -0.000 0.000 0.321 88 S C -0.818 173.701 174.600 -0.134 0.000 1.080 88 S CA -0.892 57.228 58.200 -0.134 0.000 1.106 88 S CB 0.004 63.154 63.200 -0.083 0.000 0.984 88 S HN 0.202 nan 8.310 nan 0.000 0.464 89 I N 4.839 125.326 120.570 -0.139 0.000 2.330 89 I HA 0.349 4.518 4.170 -0.000 0.000 0.289 89 I C 0.310 176.437 176.117 0.016 0.000 1.001 89 I CA -0.457 60.785 61.300 -0.096 0.000 1.193 89 I CB 1.200 39.089 38.000 -0.184 0.000 1.345 89 I HN 0.728 nan 8.210 nan 0.000 0.461 90 Q N 7.150 126.961 119.800 0.017 0.000 2.296 90 Q HA 0.545 4.885 4.340 -0.000 0.000 0.257 90 Q C -1.226 174.817 176.000 0.072 0.000 0.942 90 Q CA -0.358 55.477 55.803 0.054 0.000 0.939 90 Q CB 1.050 29.809 28.738 0.034 0.000 1.198 90 Q HN 0.584 nan 8.270 nan 0.000 0.429 91 M N 2.204 121.874 119.600 0.116 0.000 2.456 91 M HA 0.498 4.978 4.480 -0.000 0.000 0.324 91 M C -0.772 175.583 176.300 0.093 0.000 1.124 91 M CA -0.688 54.675 55.300 0.104 0.000 0.959 91 M CB 2.376 35.062 32.600 0.143 0.000 1.692 91 M HN 0.543 nan 8.290 nan 0.000 0.444 92 S N 1.880 117.616 115.700 0.060 0.000 2.537 92 S HA 0.844 5.314 4.470 -0.000 0.000 0.270 92 S C -1.529 173.099 174.600 0.047 0.000 1.142 92 S CA -0.711 57.520 58.200 0.051 0.000 0.870 92 S CB 1.701 64.934 63.200 0.055 0.000 1.112 92 S HN 0.736 nan 8.310 nan 0.000 0.466 93 V N 0.898 120.831 119.914 0.032 0.000 3.007 93 V HA 0.967 5.087 4.120 -0.000 0.000 0.311 93 V C -0.733 175.389 176.094 0.048 0.000 1.120 93 V CA -0.488 61.841 62.300 0.048 0.000 0.980 93 V CB 1.601 33.425 31.823 0.002 0.000 1.033 93 V HN 0.817 nan 8.190 nan 0.000 0.429 94 T N 2.454 117.061 114.554 0.087 0.000 2.971 94 T HA 0.789 5.139 4.350 -0.000 0.000 0.304 94 T C -0.432 174.340 174.700 0.120 0.000 1.038 94 T CA 0.097 62.252 62.100 0.091 0.000 1.007 94 T CB 1.615 70.541 68.868 0.097 0.000 1.055 94 T HN 1.448 nan 8.240 nan 0.000 0.451 95 A N 2.029 124.908 122.820 0.099 0.000 2.328 95 A HA 0.547 4.867 4.320 -0.000 0.000 0.318 95 A C 1.287 178.947 177.584 0.126 0.000 1.347 95 A CA -0.611 51.497 52.037 0.119 0.000 0.842 95 A CB 0.021 19.056 19.000 0.058 0.000 1.148 95 A HN 0.906 nan 8.150 nan 0.000 0.499 96 T N -0.840 113.803 114.554 0.148 0.000 3.055 96 T HA 0.192 4.542 4.350 -0.000 0.000 0.265 96 T C 0.894 175.660 174.700 0.109 0.000 1.111 96 T CA 1.005 63.174 62.100 0.115 0.000 1.118 96 T CB -0.471 68.462 68.868 0.108 0.000 0.909 96 T HN 1.496 nan 8.240 nan 0.000 0.501 97 S N -0.390 115.394 115.700 0.140 0.000 2.703 97 S HA 0.381 4.851 4.470 -0.000 0.000 0.273 97 S C -0.957 173.743 174.600 0.167 0.000 1.178 97 S CA -0.656 57.620 58.200 0.126 0.000 0.838 97 S CB 0.832 64.098 63.200 0.111 0.000 1.178 97 S HN -0.088 nan 8.310 nan 0.000 0.494 98 D N 0.719 121.206 120.400 0.146 0.000 2.371 98 D HA 0.165 4.805 4.640 -0.000 0.000 0.221 98 D C 1.131 177.610 176.300 0.299 0.000 0.986 98 D CA 1.461 55.562 54.000 0.168 0.000 0.899 98 D CB 0.247 41.114 40.800 0.112 0.000 0.902 98 D HN 0.594 nan 8.370 nan 0.000 0.530 99 T N -1.483 113.240 114.554 0.282 0.000 3.144 99 T HA 0.202 4.552 4.350 -0.000 0.000 0.290 99 T C -0.348 174.417 174.700 0.109 0.000 0.966 99 T CA -0.151 62.094 62.100 0.241 0.000 0.907 99 T CB -0.095 68.828 68.868 0.093 0.000 1.152 99 T HN 0.089 nan 8.240 nan 0.000 0.532 100 S N -0.934 114.936 115.700 0.284 0.000 2.541 100 S HA 0.903 5.373 4.470 -0.000 0.000 0.271 100 S C -0.116 174.718 174.600 0.390 0.000 1.133 100 S CA -0.178 58.149 58.200 0.212 0.000 0.876 100 S CB 1.876 65.146 63.200 0.117 0.000 1.105 100 S HN 0.577 nan 8.310 nan 0.000 0.470 101 G N 0.750 109.813 108.800 0.438 0.000 2.364 101 G HA2 0.694 4.654 3.960 -0.000 0.000 0.286 101 G HA3 0.694 4.654 3.960 -0.000 0.000 0.286 101 G C -1.004 174.202 174.900 0.510 0.000 1.241 101 G CA -0.036 45.327 45.100 0.439 0.000 0.887 101 G HN 2.039 nan 8.290 nan 0.000 0.484 102 S N -1.700 114.273 115.700 0.455 0.000 2.588 102 S HA 0.904 5.374 4.470 -0.000 0.000 0.269 102 S C -0.813 174.005 174.600 0.363 0.000 1.157 102 S CA 0.163 58.596 58.200 0.389 0.000 0.824 102 S CB 1.527 64.809 63.200 0.137 0.000 1.126 102 S HN 2.446 nan 8.310 nan 0.000 0.464 103 A N 1.027 124.025 122.820 0.297 0.000 2.374 103 A HA 0.856 5.176 4.320 -0.000 0.000 0.305 103 A C -0.494 177.122 177.584 0.053 0.000 1.053 103 A CA -0.687 51.473 52.037 0.206 0.000 0.726 103 A CB 1.609 20.812 19.000 0.338 0.000 1.229 103 A HN 0.873 nan 8.150 nan 0.000 0.431 104 T N 1.914 116.494 114.554 0.043 0.000 2.893 104 T HA 0.633 4.983 4.350 -0.000 0.000 0.293 104 T C -1.397 173.313 174.700 0.017 0.000 1.027 104 T CA -0.296 61.810 62.100 0.011 0.000 0.988 104 T CB 1.279 70.155 68.868 0.013 0.000 1.043 104 T HN 0.498 nan 8.240 nan 0.000 0.461 105 L N 2.687 123.914 121.223 0.006 0.000 2.441 105 L HA 0.541 4.881 4.340 -0.000 0.000 0.270 105 L C -0.700 176.168 176.870 -0.002 0.000 0.973 105 L CA -0.338 54.507 54.840 0.009 0.000 0.842 105 L CB 1.766 43.829 42.059 0.007 0.000 1.239 105 L HN 0.722 nan 8.230 nan 0.000 0.406 106 E N 3.017 123.214 120.200 -0.004 0.000 2.218 106 E HA 0.205 4.555 4.350 -0.000 0.000 0.263 106 E C -0.068 176.509 176.600 -0.039 0.000 0.879 106 E CA -0.338 56.052 56.400 -0.018 0.000 0.762 106 E CB 1.172 30.866 29.700 -0.010 0.000 1.166 106 E HN 0.609 nan 8.360 nan 0.000 0.415 107 N N 4.185 122.851 118.700 -0.057 0.000 2.443 107 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 107 N C 1.141 176.602 175.510 -0.083 0.000 1.037 107 N CA 0.812 53.807 53.050 -0.092 0.000 0.896 107 N CB -0.077 38.352 38.487 -0.095 0.000 0.959 107 N HN 0.740 nan 8.380 nan 0.000 0.442 108 L N -0.633 120.557 121.223 -0.054 0.000 5.339 108 L HA -0.364 3.975 4.340 -0.000 0.000 0.414 108 L C 1.777 178.616 176.870 -0.051 0.000 0.847 108 L CA 2.455 57.268 54.840 -0.046 0.000 1.836 108 L CB -1.885 40.148 42.059 -0.044 0.000 1.169 108 L HN 0.208 nan 8.230 nan 0.000 0.616 109 T N -2.313 112.200 114.554 -0.068 0.000 2.976 109 T HA -0.022 4.328 4.350 -0.000 0.000 0.257 109 T C 1.481 176.148 174.700 -0.054 0.000 1.051 109 T CA 1.583 63.644 62.100 -0.066 0.000 1.141 109 T CB -0.102 68.713 68.868 -0.088 0.000 0.881 109 T HN 0.716 nan 8.240 nan 0.000 0.461 110 T N -1.429 113.090 114.554 -0.057 0.000 3.037 110 T HA 0.411 4.761 4.350 -0.000 0.000 0.251 110 T C 1.811 176.491 174.700 -0.033 0.000 1.079 110 T CA 0.757 62.831 62.100 -0.044 0.000 1.067 110 T CB 0.057 68.897 68.868 -0.046 0.000 0.948 110 T HN 0.467 nan 8.240 nan 0.000 0.496 111 G N 1.407 110.186 108.800 -0.034 0.000 2.143 111 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.249 111 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.249 111 G C -0.224 174.662 174.900 -0.023 0.000 0.981 111 G CA 0.088 45.172 45.100 -0.026 0.000 0.665 111 G HN 0.705 nan 8.290 nan 0.000 0.528 112 Q N -0.420 119.364 119.800 -0.027 0.000 2.227 112 Q HA 0.711 5.051 4.340 -0.000 0.000 0.245 112 Q C 0.010 175.998 176.000 -0.021 0.000 0.926 112 Q CA -0.262 55.528 55.803 -0.021 0.000 0.895 112 Q CB 1.596 30.322 28.738 -0.020 0.000 1.230 112 Q HN 0.306 nan 8.270 nan 0.000 0.450 113 K N 0.657 121.047 120.400 -0.016 0.000 2.543 113 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 113 K C -1.656 174.935 176.600 -0.016 0.000 0.934 113 K CA -0.593 55.685 56.287 -0.016 0.000 0.810 113 K CB 1.859 34.350 32.500 -0.016 0.000 1.315 113 K HN 0.526 nan 8.250 nan 0.000 0.433 114 V N -0.849 119.055 119.914 -0.016 0.000 2.914 114 V HA 0.874 4.994 4.120 -0.000 0.000 0.314 114 V C -0.844 175.218 176.094 -0.054 0.000 1.084 114 V CA -0.612 61.673 62.300 -0.026 0.000 0.963 114 V CB 1.645 33.470 31.823 0.002 0.000 1.025 114 V HN 0.716 nan 8.190 nan 0.000 0.432 115 S N 1.641 117.280 115.700 -0.102 0.000 2.550 115 S HA 0.830 5.300 4.470 -0.000 0.000 0.270 115 S C -1.405 173.027 174.600 -0.280 0.000 1.145 115 S CA -0.654 57.456 58.200 -0.150 0.000 0.852 115 S CB 2.061 65.203 63.200 -0.098 0.000 1.119 115 S HN 1.227 nan 8.310 nan 0.000 0.465 116 K N 1.258 121.420 120.400 -0.396 0.000 2.513 116 K HA 0.665 4.985 4.320 -0.000 0.000 0.251 116 K C -1.498 174.697 176.600 -0.674 0.000 0.939 116 K CA -0.250 55.644 56.287 -0.655 0.000 0.793 116 K CB 1.970 33.754 32.500 -1.192 0.000 1.241 116 K HN 0.487 nan 8.250 nan 0.000 0.431 117 S N 3.405 118.747 115.700 -0.596 0.000 2.509 117 S HA 0.675 5.145 4.470 -0.000 0.000 0.297 117 S C -1.030 173.218 174.600 -0.588 0.000 1.118 117 S CA -0.519 57.435 58.200 -0.409 0.000 1.074 117 S CB 0.221 63.308 63.200 -0.188 0.000 1.038 117 S HN 0.401 nan 8.310 nan 0.000 0.498 118 F N 1.263 121.188 119.950 -0.043 0.000 2.538 118 F HA 0.736 5.263 4.527 -0.000 0.000 0.325 118 F C 0.586 176.268 175.800 -0.196 0.000 1.066 118 F CA -0.613 57.289 58.000 -0.163 0.000 0.946 118 F CB 1.967 40.799 39.000 -0.280 0.000 1.199 118 F HN 0.583 nan 8.300 nan 0.000 0.473 119 S N 0.591 116.243 115.700 -0.081 0.000 2.543 119 S HA 0.360 4.830 4.470 -0.000 0.000 0.274 119 S C -1.012 173.508 174.600 -0.135 0.000 1.149 119 S CA -1.219 56.926 58.200 -0.092 0.000 0.866 119 S CB 1.507 64.679 63.200 -0.047 0.000 1.111 119 S HN 0.729 nan 8.310 nan 0.000 0.457 120 N N 0.483 119.119 118.700 -0.107 0.000 2.727 120 N HA -0.123 4.617 4.740 -0.000 0.000 0.249 120 N C -0.915 174.510 175.510 -0.141 0.000 1.048 120 N CA 1.056 54.052 53.050 -0.089 0.000 0.714 120 N CB -0.842 37.610 38.487 -0.058 0.000 0.959 120 N HN 0.763 nan 8.380 nan 0.000 0.544 121 E N -0.011 120.033 120.200 -0.261 0.000 2.328 121 E HA 0.180 4.530 4.350 -0.000 0.000 0.265 121 E C 0.727 177.257 176.600 -0.117 0.000 1.057 121 E CA 0.142 56.334 56.400 -0.346 0.000 0.916 121 E CB 0.640 29.793 29.700 -0.911 0.000 0.993 121 E HN 0.188 nan 8.360 nan 0.000 0.446 122 S N 1.352 117.009 115.700 -0.071 0.000 2.505 122 S HA -0.061 4.409 4.470 -0.000 0.000 0.216 122 S C 1.708 176.323 174.600 0.026 0.000 1.018 122 S CA 0.053 58.249 58.200 -0.007 0.000 0.911 122 S CB 0.345 63.538 63.200 -0.011 0.000 0.818 122 S HN 0.476 nan 8.310 nan 0.000 0.497 123 S N 1.100 116.814 115.700 0.025 0.000 2.400 123 S HA 0.155 4.625 4.470 -0.000 0.000 0.232 123 S C 0.818 175.484 174.600 0.110 0.000 1.025 123 S CA 1.243 59.480 58.200 0.063 0.000 0.993 123 S CB -0.223 63.023 63.200 0.077 0.000 0.808 123 S HN 0.684 nan 8.310 nan 0.000 0.478 124 G N -0.670 108.235 108.800 0.176 0.000 2.429 124 G HA2 0.417 4.377 3.960 -0.000 0.000 0.300 124 G HA3 0.417 4.377 3.960 -0.000 0.000 0.300 124 G C -1.296 173.794 174.900 0.315 0.000 1.598 124 G CA -0.194 45.023 45.100 0.194 0.000 0.863 124 G HN 0.218 nan 8.290 nan 0.000 0.614 125 S N -0.134 115.690 115.700 0.206 0.000 2.608 125 S HA 0.813 5.283 4.470 -0.000 0.000 0.291 125 S C 0.354 175.028 174.600 0.123 0.000 1.146 125 S CA -0.707 57.631 58.200 0.229 0.000 1.043 125 S CB 0.784 64.073 63.200 0.149 0.000 1.037 125 S HN 0.566 nan 8.310 nan 0.000 0.520 126 L N 2.381 123.665 121.223 0.101 0.000 2.399 126 L HA 0.420 4.760 4.340 -0.000 0.000 0.265 126 L C 0.489 177.369 176.870 0.018 0.000 1.089 126 L CA -0.833 53.988 54.840 -0.032 0.000 0.802 126 L CB 1.057 43.033 42.059 -0.138 0.000 1.180 126 L HN 0.826 nan 8.230 nan 0.000 0.454 127 c N -1.070 117.534 118.600 0.006 0.000 2.935 127 c HA 0.156 4.726 4.570 -0.000 0.000 0.308 127 c C 0.945 175.052 174.090 0.029 0.000 1.263 127 c CA -0.461 55.881 56.329 0.022 0.000 1.738 127 c CB -0.324 42.199 42.510 0.023 0.000 2.237 127 c HN 0.947 nan 8.230 nan 0.000 0.600 128 R N 0.812 121.341 120.500 0.048 0.000 3.531 128 R HA -0.165 4.175 4.340 -0.000 0.000 0.280 128 R C 0.638 177.026 176.300 0.147 0.000 1.130 128 R CA 1.183 57.349 56.100 0.110 0.000 0.757 128 R CB -3.122 27.218 30.300 0.067 0.000 1.218 128 R HN 0.751 nan 8.270 nan 0.000 0.454 129 T N -4.015 110.645 114.554 0.177 0.000 3.001 129 T HA 0.153 4.502 4.350 -0.000 0.000 0.251 129 T C 0.509 175.479 174.700 0.449 0.000 1.040 129 T CA 0.046 62.242 62.100 0.160 0.000 0.985 129 T CB 0.385 69.292 68.868 0.065 0.000 1.011 129 T HN 0.390 nan 8.240 nan 0.000 0.509 130 N N 0.741 119.689 118.700 0.413 0.000 2.258 130 N HA 0.669 5.409 4.740 -0.000 0.000 0.299 130 N C -1.518 173.922 175.510 -0.117 0.000 1.047 130 N CA -0.879 52.305 53.050 0.224 0.000 0.814 130 N CB 2.014 40.584 38.487 0.139 0.000 1.413 130 N HN 0.335 nan 8.380 nan 0.000 0.478 131 A N 1.812 124.349 122.820 -0.471 0.000 2.356 131 A HA 0.610 4.930 4.320 -0.000 0.000 0.310 131 A C -1.026 176.284 177.584 -0.457 0.000 1.075 131 A CA -0.597 51.026 52.037 -0.689 0.000 0.746 131 A CB 1.167 19.423 19.000 -1.239 0.000 1.221 131 A HN 0.701 nan 8.150 nan 0.000 0.443 132 E N 1.304 121.162 120.200 -0.570 0.000 2.412 132 E HA 0.610 4.960 4.350 -0.000 0.000 0.279 132 E C -2.013 173.923 176.600 -1.107 0.000 0.984 132 E CA -0.630 55.408 56.400 -0.604 0.000 0.788 132 E CB 1.374 30.843 29.700 -0.384 0.000 1.277 132 E HN 0.325 nan 8.360 nan 0.000 0.455 133 F N 1.495 121.028 119.950 -0.695 0.000 2.496 133 F HA 0.493 5.020 4.527 -0.000 0.000 0.341 133 F C -0.241 174.887 175.800 -1.121 0.000 1.134 133 F CA -0.768 56.550 58.000 -1.137 0.000 0.968 133 F CB 1.321 39.541 39.000 -1.299 0.000 1.205 133 F HN 0.262 nan 8.300 nan 0.000 0.436 134 I N 4.611 124.509 120.570 -1.119 0.000 2.689 134 I HA 0.446 4.616 4.170 -0.000 0.000 0.299 134 I C -0.676 175.139 176.117 -0.502 0.000 1.059 134 I CA -0.836 59.889 61.300 -0.958 0.000 1.055 134 I CB 2.310 39.216 38.000 -1.823 0.000 1.243 134 I HN 0.318 nan 8.210 nan 0.000 0.425 135 I N 3.749 124.230 120.570 -0.148 0.000 2.378 135 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 135 I C 0.058 176.247 176.117 0.119 0.000 0.992 135 I CA -0.405 60.965 61.300 0.116 0.000 1.154 135 I CB 1.502 39.703 38.000 0.335 0.000 1.315 135 I HN 0.651 nan 8.210 nan 0.000 0.448 136 E N 4.333 124.665 120.200 0.220 0.000 2.317 136 E HA 0.265 4.615 4.350 -0.000 0.000 0.270 136 E C -1.428 175.436 176.600 0.439 0.000 0.885 136 E CA -0.592 55.999 56.400 0.319 0.000 0.760 136 E CB 2.278 32.226 29.700 0.413 0.000 1.227 136 E HN 0.442 nan 8.360 nan 0.000 0.434 137 D N 4.230 124.798 120.400 0.281 0.000 2.479 137 D HA 0.164 4.804 4.640 -0.000 0.000 0.218 137 D C -0.503 175.973 176.300 0.293 0.000 1.131 137 D CA -0.476 53.654 54.000 0.217 0.000 0.916 137 D CB -0.433 40.284 40.800 -0.139 0.000 1.022 137 D HN 0.322 nan 8.370 nan 0.000 0.515 138 F N 0.792 120.887 119.950 0.241 0.000 2.426 138 F HA 0.502 5.029 4.527 -0.000 0.000 0.309 138 F C 0.472 176.369 175.800 0.162 0.000 1.246 138 F CA -0.686 57.420 58.000 0.177 0.000 1.229 138 F CB 0.386 39.373 39.000 -0.021 0.000 1.255 138 F HN 0.061 nan 8.300 nan 0.000 0.558 139 E N -0.247 120.113 120.200 0.267 0.000 2.212 139 E HA 0.314 4.664 4.350 -0.000 0.000 0.270 139 E C -1.032 175.628 176.600 0.101 0.000 0.956 139 E CA -0.973 55.431 56.400 0.007 0.000 0.825 139 E CB 1.542 31.104 29.700 -0.229 0.000 1.167 139 E HN 0.479 nan 8.360 nan 0.000 0.400 140 E N 1.274 121.483 120.200 0.016 0.000 2.176 140 E HA 0.326 4.676 4.350 -0.000 0.000 0.267 140 E C -0.989 175.595 176.600 -0.026 0.000 0.893 140 E CA -0.449 55.976 56.400 0.043 0.000 0.761 140 E CB 1.507 31.249 29.700 0.071 0.000 1.133 140 E HN 0.448 nan 8.360 nan 0.000 0.409 141 c N 2.462 121.043 118.600 -0.032 0.000 2.630 141 c HA 0.722 5.291 4.570 -0.000 0.000 0.346 141 c C 0.575 174.647 174.090 -0.030 0.000 1.245 141 c CA -0.509 55.792 56.329 -0.046 0.000 1.804 141 c CB 1.390 43.864 42.510 -0.060 0.000 2.279 141 c HN 0.959 nan 8.230 nan 0.000 0.498 142 N N -1.343 117.339 118.700 -0.030 0.000 3.427 142 N HA 0.330 5.070 4.740 -0.000 0.000 0.313 142 N C -0.946 174.551 175.510 -0.022 0.000 1.491 142 N CA 0.621 53.658 53.050 -0.022 0.000 0.870 142 N CB 0.613 39.091 38.487 -0.015 0.000 1.763 142 N HN 1.315 nan 8.380 nan 0.000 0.502 143 S N 1.036 116.726 115.700 -0.017 0.000 3.310 143 S HA -0.208 4.262 4.470 -0.000 0.000 0.381 143 S C 0.393 174.983 174.600 -0.018 0.000 0.908 143 S CA 1.104 59.295 58.200 -0.015 0.000 1.333 143 S CB -2.284 60.908 63.200 -0.015 0.000 0.931 143 S HN 0.939 nan 8.310 nan 0.000 0.570 144 N N 1.133 119.823 118.700 -0.017 0.000 3.841 144 N HA -0.268 4.472 4.740 -0.000 0.000 0.224 144 N C 1.033 176.529 175.510 -0.022 0.000 0.190 144 N CA 2.544 55.584 53.050 -0.017 0.000 3.178 144 N CB -1.714 36.763 38.487 -0.015 0.000 1.264 144 N HN 1.877 nan 8.380 nan 0.000 0.308 145 G N -1.141 107.644 108.800 -0.025 0.000 4.660 145 G HA2 0.123 4.083 3.960 -0.000 0.000 0.217 145 G HA3 0.123 4.083 3.960 -0.000 0.000 0.217 145 G C 0.579 175.458 174.900 -0.035 0.000 0.646 145 G CA 1.073 46.153 45.100 -0.033 0.000 0.852 145 G HN 0.866 nan 8.290 nan 0.000 0.640 146 S N -0.471 115.211 115.700 -0.029 0.000 2.555 146 S HA 0.156 4.626 4.470 -0.000 0.000 0.230 146 S C 0.361 174.941 174.600 -0.033 0.000 0.978 146 S CA 1.050 59.234 58.200 -0.028 0.000 0.934 146 S CB 0.410 63.598 63.200 -0.020 0.000 0.766 146 S HN 0.229 nan 8.310 nan 0.000 0.533 147 D N 0.132 120.509 120.400 -0.038 0.000 2.479 147 D HA 0.411 5.051 4.640 -0.000 0.000 0.246 147 D C -1.700 174.563 176.300 -0.061 0.000 1.336 147 D CA -0.506 53.468 54.000 -0.044 0.000 0.967 147 D CB 1.105 41.887 40.800 -0.030 0.000 1.275 147 D HN 0.190 nan 8.370 nan 0.000 0.577 148 c N 3.619 122.164 118.600 -0.092 0.000 2.408 148 c HA 0.707 5.277 4.570 -0.000 0.000 0.321 148 c C -0.285 173.691 174.090 -0.189 0.000 1.245 148 c CA -0.713 55.534 56.329 -0.137 0.000 1.523 148 c CB 1.452 43.859 42.510 -0.171 0.000 2.178 148 c HN 0.467 nan 8.230 nan 0.000 0.488 149 E N 1.050 121.138 120.200 -0.187 0.000 2.317 149 E HA 0.464 4.814 4.350 -0.000 0.000 0.270 149 E C -1.230 175.244 176.600 -0.210 0.000 0.885 149 E CA -0.468 55.825 56.400 -0.179 0.000 0.760 149 E CB 1.790 31.460 29.700 -0.049 0.000 1.227 149 E HN 0.535 nan 8.360 nan 0.000 0.434 150 F N 1.206 121.145 119.950 -0.019 0.000 2.443 150 F HA 0.075 4.602 4.527 -0.000 0.000 0.353 150 F C 1.078 176.829 175.800 -0.082 0.000 1.101 150 F CA -0.612 57.359 58.000 -0.048 0.000 1.226 150 F CB 0.646 39.626 39.000 -0.033 0.000 1.140 150 F HN 0.096 nan 8.300 nan 0.000 0.557 151 V N 1.858 121.760 119.914 -0.019 0.000 2.811 151 V HA 0.300 4.420 4.120 -0.000 0.000 0.302 151 V C -2.501 173.589 176.094 -0.006 0.000 1.063 151 V CA -2.268 59.965 62.300 -0.110 0.000 1.088 151 V CB 0.158 31.719 31.823 -0.436 0.000 0.982 151 V HN 0.482 nan 8.190 nan 0.000 0.485 152 P HA 0.135 nan 4.420 nan 0.000 0.265 152 P C -0.747 176.637 177.300 0.140 0.000 1.193 152 P CA 0.193 63.351 63.100 0.096 0.000 0.765 152 P CB 0.087 31.833 31.700 0.077 0.000 0.823 153 F N 2.979 122.950 119.950 0.036 0.000 2.444 153 F HA 0.383 4.910 4.527 -0.000 0.000 0.360 153 F C 0.649 176.545 175.800 0.160 0.000 1.106 153 F CA -0.589 57.471 58.000 0.099 0.000 1.170 153 F CB 0.404 39.503 39.000 0.164 0.000 1.113 153 F HN 0.306 nan 8.300 nan 0.000 0.521 154 A N 4.472 127.176 122.820 -0.193 0.000 2.407 154 A HA 0.405 4.725 4.320 -0.000 0.000 0.248 154 A C 0.005 177.339 177.584 -0.417 0.000 1.082 154 A CA -0.155 51.789 52.037 -0.156 0.000 0.785 154 A CB 0.117 19.136 19.000 0.030 0.000 1.020 154 A HN 0.827 nan 8.150 nan 0.000 0.489 155 S N 0.363 115.718 115.700 -0.575 0.000 2.601 155 S HA 0.751 5.221 4.470 -0.000 0.000 0.271 155 S C -0.404 173.773 174.600 -0.705 0.000 1.305 155 S CA -0.233 57.127 58.200 -1.400 0.000 1.022 155 S CB 0.390 63.028 63.200 -0.937 0.000 0.940 155 S HN 1.420 nan 8.310 nan 0.000 0.525 156 F N -1.397 118.106 119.950 -0.745 0.000 2.654 156 F HA 0.853 5.380 4.527 -0.000 0.000 0.308 156 F C -0.810 174.825 175.800 -0.276 0.000 1.108 156 F CA -0.770 56.948 58.000 -0.469 0.000 0.957 156 F CB 1.308 39.901 39.000 -0.678 0.000 1.309 156 F HN 0.892 nan 8.300 nan 0.000 0.446 157 S N 0.952 116.653 115.700 0.003 0.000 2.543 157 S HA 0.743 5.213 4.470 -0.000 0.000 0.274 157 S C -3.312 171.287 174.600 -0.002 0.000 1.149 157 S CA -1.176 57.027 58.200 0.005 0.000 0.866 157 S CB 2.270 65.441 63.200 -0.049 0.000 1.111 157 S HN 0.720 nan 8.310 nan 0.000 0.457 158 P HA 0.420 nan 4.420 nan 0.000 0.302 158 P C -0.045 177.311 177.300 0.094 0.000 1.301 158 P CA -0.320 62.794 63.100 0.024 0.000 0.745 158 P CB 0.078 31.780 31.700 0.003 0.000 1.331 159 A N -0.395 122.482 122.820 0.095 0.000 2.483 159 A HA 0.241 4.561 4.320 -0.000 0.000 0.238 159 A C 0.173 177.813 177.584 0.093 0.000 1.070 159 A CA -0.264 51.877 52.037 0.175 0.000 0.770 159 A CB -0.566 18.504 19.000 0.116 0.000 1.008 159 A HN 0.284 nan 8.150 nan 0.000 0.497 160 V N 3.267 123.232 119.914 0.085 0.000 2.408 160 V HA 0.209 4.329 4.120 -0.000 0.000 0.267 160 V C 0.191 176.205 176.094 -0.132 0.000 1.047 160 V CA 0.048 62.260 62.300 -0.146 0.000 0.937 160 V CB 0.451 32.064 31.823 -0.350 0.000 0.999 160 V HN 0.920 nan 8.190 nan 0.000 0.472 161 E N 4.496 124.599 120.200 -0.161 0.000 2.176 161 E HA 0.436 4.786 4.350 -0.000 0.000 0.267 161 E C -1.351 175.154 176.600 -0.157 0.000 0.893 161 E CA -0.526 55.818 56.400 -0.095 0.000 0.761 161 E CB 1.836 31.521 29.700 -0.026 0.000 1.133 161 E HN 0.529 nan 8.360 nan 0.000 0.409 162 F N 2.420 122.357 119.950 -0.022 0.000 2.404 162 F HA 0.144 4.671 4.527 -0.000 0.000 0.359 162 F C 1.012 176.754 175.800 -0.097 0.000 1.134 162 F CA -0.406 57.572 58.000 -0.037 0.000 1.160 162 F CB 0.706 39.661 39.000 -0.074 0.000 1.186 162 F HN 0.235 nan 8.300 nan 0.000 0.526 163 T N -1.111 113.488 114.554 0.075 0.000 2.943 163 T HA 0.299 4.648 4.350 -0.000 0.000 0.284 163 T C -0.071 174.638 174.700 0.014 0.000 1.015 163 T CA -0.915 61.196 62.100 0.017 0.000 1.042 163 T CB 1.423 70.294 68.868 0.004 0.000 1.055 163 T HN 0.532 nan 8.240 nan 0.000 0.500 164 D N -0.444 119.948 120.400 -0.013 0.000 2.708 164 D HA -0.149 4.491 4.640 -0.000 0.000 0.236 164 D C -0.135 176.161 176.300 -0.007 0.000 1.146 164 D CA 0.199 54.195 54.000 -0.006 0.000 0.662 164 D CB -1.918 38.891 40.800 0.016 0.000 1.059 164 D HN 0.728 nan 8.370 nan 0.000 0.428 165 C N 0.645 119.889 119.300 -0.093 0.000 2.642 165 C HA 0.334 4.794 4.460 -0.000 0.000 0.420 165 C C 1.247 176.219 174.990 -0.030 0.000 1.349 165 C CA -0.015 58.897 59.018 -0.177 0.000 1.821 165 C CB 0.611 27.930 27.740 -0.702 0.000 2.637 165 C HN 0.442 nan 8.230 nan 0.000 0.605 166 S N 1.984 117.761 115.700 0.129 0.000 2.619 166 S HA 0.718 5.188 4.470 -0.000 0.000 0.280 166 S C -1.202 173.503 174.600 0.175 0.000 1.150 166 S CA -0.452 57.821 58.200 0.120 0.000 0.978 166 S CB 0.926 64.180 63.200 0.091 0.000 1.041 166 S HN 0.578 nan 8.310 nan 0.000 0.485 167 V N 4.126 124.119 119.914 0.132 0.000 2.638 167 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 167 V C -0.231 175.940 176.094 0.129 0.000 1.052 167 V CA -0.517 61.843 62.300 0.100 0.000 0.885 167 V CB 2.160 34.018 31.823 0.058 0.000 0.999 167 V HN 0.912 nan 8.190 nan 0.000 0.424 168 T N 2.704 117.350 114.554 0.153 0.000 2.887 168 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 168 T C -0.640 174.208 174.700 0.247 0.000 1.021 168 T CA -0.510 61.690 62.100 0.166 0.000 1.000 168 T CB 1.734 70.669 68.868 0.112 0.000 1.034 168 T HN 0.645 nan 8.240 nan 0.000 0.467 169 S N 1.889 117.693 115.700 0.173 0.000 2.647 169 S HA 0.394 4.864 4.470 -0.000 0.000 0.300 169 S C -0.483 174.139 174.600 0.035 0.000 1.129 169 S CA -0.576 57.680 58.200 0.094 0.000 1.029 169 S CB 0.301 63.501 63.200 0.000 0.000 1.007 169 S HN 0.778 nan 8.310 nan 0.000 0.484 170 D N 3.478 123.891 120.400 0.022 0.000 2.811 170 D HA -0.196 4.444 4.640 -0.000 0.000 0.231 170 D C 1.004 177.321 176.300 0.028 0.000 1.157 170 D CA 1.883 55.892 54.000 0.015 0.000 0.716 170 D CB -1.384 39.412 40.800 -0.006 0.000 1.077 170 D HN 1.371 nan 8.370 nan 0.000 0.428 171 G N -1.032 107.795 108.800 0.045 0.000 2.241 171 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 171 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 171 G C 0.096 175.024 174.900 0.046 0.000 0.998 171 G CA 0.412 45.538 45.100 0.044 0.000 0.621 171 G HN 0.364 nan 8.290 nan 0.000 0.519 172 E N 1.049 121.277 120.200 0.047 0.000 2.242 172 E HA 0.594 4.944 4.350 -0.000 0.000 0.275 172 E C 0.203 176.843 176.600 0.067 0.000 1.002 172 E CA -0.272 56.156 56.400 0.047 0.000 0.841 172 E CB 1.460 31.182 29.700 0.035 0.000 1.109 172 E HN 0.209 nan 8.360 nan 0.000 0.394 173 S N 0.523 116.260 115.700 0.061 0.000 2.572 173 S HA 0.241 4.711 4.470 -0.000 0.000 0.279 173 S C -0.051 174.600 174.600 0.084 0.000 1.341 173 S CA -0.510 57.733 58.200 0.072 0.000 1.043 173 S CB 0.638 63.870 63.200 0.053 0.000 0.887 173 S HN 0.229 nan 8.310 nan 0.000 0.516 174 V N 3.002 122.979 119.914 0.107 0.000 2.482 174 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 174 V C 0.304 176.452 176.094 0.091 0.000 1.026 174 V CA -0.820 61.554 62.300 0.123 0.000 0.856 174 V CB 1.588 33.545 31.823 0.223 0.000 1.001 174 V HN 1.019 nan 8.190 nan 0.000 0.424 175 S N 4.908 120.646 115.700 0.063 0.000 2.600 175 S HA 0.397 4.867 4.470 -0.000 0.000 0.265 175 S C 0.492 175.111 174.600 0.033 0.000 1.325 175 S CA -0.336 57.885 58.200 0.034 0.000 1.002 175 S CB 0.895 64.108 63.200 0.022 0.000 0.921 175 S HN 0.411 nan 8.310 nan 0.000 0.554 176 L N 1.268 122.489 121.223 -0.003 0.000 2.591 176 L HA 0.220 4.560 4.340 -0.000 0.000 0.228 176 L C 1.431 178.300 176.870 -0.002 0.000 1.133 176 L CA 0.702 55.534 54.840 -0.013 0.000 0.880 176 L CB -1.232 40.776 42.059 -0.084 0.000 1.033 176 L HN 0.659 nan 8.230 nan 0.000 0.450 177 D N 0.199 120.602 120.400 0.005 0.000 2.170 177 D HA -0.274 4.366 4.640 -0.000 0.000 0.193 177 D C 1.350 177.659 176.300 0.015 0.000 1.004 177 D CA 1.737 55.742 54.000 0.008 0.000 0.860 177 D CB 0.002 40.810 40.800 0.013 0.000 0.931 177 D HN 0.286 nan 8.370 nan 0.000 0.448 178 D N -0.961 119.456 120.400 0.028 0.000 2.463 178 D HA 0.328 4.968 4.640 -0.000 0.000 0.224 178 D C -0.606 175.718 176.300 0.041 0.000 1.174 178 D CA -0.214 53.806 54.000 0.033 0.000 0.829 178 D CB 0.030 40.854 40.800 0.040 0.000 0.993 178 D HN 0.128 nan 8.370 nan 0.000 0.497 179 A N 0.307 123.148 122.820 0.035 0.000 2.407 179 A HA 0.335 4.655 4.320 -0.000 0.000 0.248 179 A C 0.369 177.973 177.584 0.033 0.000 1.082 179 A CA -0.254 51.806 52.037 0.039 0.000 0.785 179 A CB 0.407 19.424 19.000 0.029 0.000 1.020 179 A HN 0.327 nan 8.150 nan 0.000 0.489 180 Q N 0.292 120.116 119.800 0.041 0.000 2.299 180 Q HA 0.486 4.826 4.340 -0.000 0.000 0.246 180 Q C -0.859 175.162 176.000 0.036 0.000 0.935 180 Q CA 0.185 56.011 55.803 0.038 0.000 0.887 180 Q CB 1.230 29.995 28.738 0.045 0.000 1.223 180 Q HN 0.666 nan 8.270 nan 0.000 0.439 181 I N 0.846 121.435 120.570 0.031 0.000 2.441 181 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 181 I C -0.004 176.136 176.117 0.040 0.000 0.994 181 I CA -0.446 60.874 61.300 0.032 0.000 1.144 181 I CB 2.103 40.117 38.000 0.023 0.000 1.314 181 I HN 0.501 nan 8.210 nan 0.000 0.445 182 T N 4.716 119.302 114.554 0.054 0.000 2.906 182 T HA 0.525 4.875 4.350 -0.000 0.000 0.295 182 T C -1.204 173.533 174.700 0.062 0.000 1.075 182 T CA -0.557 61.580 62.100 0.062 0.000 1.005 182 T CB 1.622 70.554 68.868 0.107 0.000 1.136 182 T HN 0.484 nan 8.240 nan 0.000 0.498 183 Q N 1.582 121.409 119.800 0.044 0.000 2.423 183 Q HA 0.498 4.838 4.340 -0.000 0.000 0.278 183 Q C -0.880 175.121 176.000 0.002 0.000 1.097 183 Q CA -0.753 55.069 55.803 0.033 0.000 0.809 183 Q CB 2.122 30.864 28.738 0.008 0.000 1.391 183 Q HN 0.560 nan 8.270 nan 0.000 0.428 184 V N 2.557 122.456 119.914 -0.025 0.000 2.555 184 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 184 V C 0.244 176.240 176.094 -0.164 0.000 1.044 184 V CA 0.080 62.292 62.300 -0.146 0.000 1.026 184 V CB 0.336 31.952 31.823 -0.345 0.000 0.981 184 V HN 0.544 nan 8.190 nan 0.000 0.480 185 I N 6.173 126.634 120.570 -0.181 0.000 2.499 185 I HA 0.537 4.707 4.170 -0.000 0.000 0.288 185 I C -0.698 175.314 176.117 -0.175 0.000 1.048 185 I CA -0.258 60.953 61.300 -0.148 0.000 1.062 185 I CB 1.866 39.803 38.000 -0.104 0.000 1.238 185 I HN 0.423 nan 8.210 nan 0.000 0.426 186 I N 5.786 126.273 120.570 -0.139 0.000 2.533 186 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 186 I C -0.275 175.802 176.117 -0.068 0.000 1.056 186 I CA -0.768 60.461 61.300 -0.118 0.000 1.057 186 I CB 1.841 39.782 38.000 -0.098 0.000 1.240 186 I HN 0.580 nan 8.210 nan 0.000 0.423 187 N N 4.072 122.739 118.700 -0.055 0.000 2.716 187 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 187 N C 0.194 175.684 175.510 -0.035 0.000 1.033 187 N CA 1.126 54.156 53.050 -0.033 0.000 0.727 187 N CB -1.211 37.267 38.487 -0.015 0.000 0.950 187 N HN 0.891 nan 8.380 nan 0.000 0.541 188 N N -0.759 117.914 118.700 -0.045 0.000 2.735 188 N HA -0.262 4.478 4.740 -0.000 0.000 0.248 188 N C -0.641 174.844 175.510 -0.042 0.000 1.083 188 N CA 1.669 54.694 53.050 -0.042 0.000 0.703 188 N CB -0.467 38.001 38.487 -0.031 0.000 1.005 188 N HN 0.789 nan 8.380 nan 0.000 0.550 189 Q N -0.032 119.737 119.800 -0.052 0.000 2.305 189 Q HA 0.269 4.609 4.340 -0.000 0.000 0.271 189 Q C -1.597 174.360 176.000 -0.071 0.000 1.046 189 Q CA -0.872 54.899 55.803 -0.054 0.000 0.798 189 Q CB 1.016 29.726 28.738 -0.046 0.000 1.286 189 Q HN 0.166 nan 8.270 nan 0.000 0.435 190 D N 3.019 123.378 120.400 -0.070 0.000 2.425 190 D HA 0.029 4.669 4.640 -0.000 0.000 0.247 190 D C 0.819 177.051 176.300 -0.112 0.000 1.147 190 D CA 0.371 54.324 54.000 -0.078 0.000 0.879 190 D CB 1.589 42.353 40.800 -0.060 0.000 1.179 190 D HN 0.478 nan 8.370 nan 0.000 0.456 191 V N -0.180 119.660 119.914 -0.123 0.000 3.528 191 V HA 0.186 4.306 4.120 -0.000 0.000 0.294 191 V C 0.472 176.481 176.094 -0.141 0.000 1.404 191 V CA -0.039 62.152 62.300 -0.182 0.000 1.065 191 V CB 0.111 31.896 31.823 -0.064 0.000 0.904 191 V HN 0.556 nan 8.190 nan 0.000 0.435 192 T N -2.556 111.977 114.554 -0.035 0.000 2.883 192 T HA 0.634 4.984 4.350 -0.000 0.000 0.301 192 T C -1.537 173.182 174.700 0.032 0.000 1.158 192 T CA -0.182 61.964 62.100 0.077 0.000 1.007 192 T CB 2.627 71.636 68.868 0.234 0.000 1.186 192 T HN 0.167 nan 8.240 nan 0.000 0.499 193 D N 1.133 121.568 120.400 0.058 0.000 2.378 193 D HA 0.356 4.996 4.640 -0.000 0.000 0.265 193 D C -0.850 175.499 176.300 0.082 0.000 1.229 193 D CA -0.343 53.682 54.000 0.042 0.000 0.914 193 D CB 0.141 40.949 40.800 0.013 0.000 1.140 193 D HN 0.739 nan 8.370 nan 0.000 0.516 194 c N 2.472 121.126 118.600 0.091 0.000 2.330 194 c HA 0.854 5.424 4.570 -0.000 0.000 0.344 194 c C 0.321 174.449 174.090 0.063 0.000 1.273 194 c CA -0.461 55.930 56.329 0.103 0.000 1.879 194 c CB 0.005 42.584 42.510 0.115 0.000 2.376 194 c HN 0.687 nan 8.230 nan 0.000 0.534 195 S N 2.048 117.782 115.700 0.056 0.000 2.588 195 S HA 0.840 5.310 4.470 -0.000 0.000 0.275 195 S C -1.180 173.429 174.600 0.015 0.000 1.130 195 S CA -0.645 57.573 58.200 0.029 0.000 0.855 195 S CB 1.059 64.273 63.200 0.024 0.000 1.116 195 S HN 0.479 nan 8.310 nan 0.000 0.472 196 V N 1.716 121.628 119.914 -0.003 0.000 2.769 196 V HA 0.947 5.067 4.120 -0.000 0.000 0.312 196 V C -0.378 175.702 176.094 -0.023 0.000 1.058 196 V CA -0.329 61.954 62.300 -0.027 0.000 0.952 196 V CB 1.627 33.425 31.823 -0.041 0.000 1.019 196 V HN 1.343 nan 8.190 nan 0.000 0.445 197 S N 1.435 117.114 115.700 -0.035 0.000 2.561 197 S HA 0.639 5.109 4.470 -0.000 0.000 0.292 197 S C -0.031 174.547 174.600 -0.036 0.000 1.107 197 S CA 0.276 58.460 58.200 -0.027 0.000 0.969 197 S CB 0.983 64.174 63.200 -0.015 0.000 1.150 197 S HN 2.231 nan 8.310 nan 0.000 0.451 198 G N 3.321 112.101 108.800 -0.033 0.000 2.574 198 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.301 198 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.301 198 G C 0.692 175.557 174.900 -0.058 0.000 1.166 198 G CA 1.243 46.322 45.100 -0.035 0.000 0.971 198 G HN 2.313 nan 8.290 nan 0.000 0.542 199 T N -2.060 112.455 114.554 -0.065 0.000 3.228 199 T HA 0.579 4.929 4.350 -0.000 0.000 0.278 199 T C 0.259 174.880 174.700 -0.133 0.000 1.014 199 T CA 1.022 63.061 62.100 -0.102 0.000 0.904 199 T CB 0.479 69.306 68.868 -0.067 0.000 1.110 199 T HN 0.804 nan 8.240 nan 0.000 0.541 200 T N 1.738 116.228 114.554 -0.107 0.000 2.807 200 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 200 T C -0.697 173.952 174.700 -0.084 0.000 0.993 200 T CA -0.532 61.519 62.100 -0.081 0.000 0.970 200 T CB 2.014 70.862 68.868 -0.032 0.000 0.950 200 T HN 0.092 nan 8.240 nan 0.000 0.441 201 V N 2.916 122.800 119.914 -0.050 0.000 2.350 201 V HA 0.575 4.695 4.120 -0.000 0.000 0.285 201 V C -0.011 176.182 176.094 0.164 0.000 1.014 201 V CA -0.619 61.686 62.300 0.007 0.000 0.831 201 V CB 1.527 33.291 31.823 -0.098 0.000 1.000 201 V HN 0.908 nan 8.190 nan 0.000 0.433 202 S N 4.549 120.314 115.700 0.110 0.000 2.456 202 S HA 0.522 4.992 4.470 -0.000 0.000 0.316 202 S C -0.590 174.097 174.600 0.144 0.000 1.089 202 S CA -0.371 57.898 58.200 0.115 0.000 1.101 202 S CB 0.659 63.898 63.200 0.064 0.000 0.995 202 S HN 0.775 nan 8.310 nan 0.000 0.468 203 c N 4.431 123.145 118.600 0.189 0.000 2.293 203 c HA 0.635 5.205 4.570 -0.000 0.000 0.323 203 c C 0.441 174.724 174.090 0.322 0.000 1.240 203 c CA -0.739 55.742 56.329 0.253 0.000 1.497 203 c CB 0.107 42.816 42.510 0.331 0.000 2.171 203 c HN 0.874 nan 8.230 nan 0.000 0.465 204 S N 1.726 117.557 115.700 0.219 0.000 2.541 204 S HA 0.427 4.897 4.470 -0.000 0.000 0.283 204 S C -0.682 173.947 174.600 0.049 0.000 1.196 204 S CA -0.316 57.970 58.200 0.144 0.000 1.062 204 S CB 0.644 63.874 63.200 0.050 0.000 1.009 204 S HN 0.693 nan 8.310 nan 0.000 0.502 205 Y N 2.895 122.939 120.300 -0.427 0.000 2.309 205 Y HA 0.510 5.060 4.550 -0.000 0.000 0.327 205 Y C -0.251 175.498 175.900 -0.253 0.000 1.172 205 Y CA 0.030 57.752 58.100 -0.630 0.000 1.280 205 Y CB 0.396 38.003 38.460 -1.420 0.000 1.234 205 Y HN 0.383 nan 8.280 nan 0.000 0.512 206 V N 0.000 119.338 119.914 -0.959 0.000 2.409 206 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 206 V CA 0.000 61.940 62.300 -0.599 0.000 1.235 206 V CB 0.000 31.637 31.823 -0.311 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556