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 1zbq_1_E DATA FIRST_RESID 3 DATA SEQUENCE SPLRFDGRVV LVTGAGAGLG RAYALAFAER GALVVVNDLG GDFKGVGKGS DATA SEQUENCE LAADKVVEEI RRRGGKAVAN YDSVEEGEKV VKTALDAFGR IDVVVNNAGI DATA SEQUENCE LRDRSFARIS DEDWDIIHRV HLRGSFQVTR AAWEHMKKQK YGRIIMTSSA DATA SEQUENCE SGIYGNFGQA NYSAAKLGLL GLANSLAIEG RKSNIHCNTI APNAGSRMTQ DATA SEQUENCE TVMPEDLVEA LKPEYVAPLV LWLCHESCEE NGGLFEVGAG WIGKLRWERT DATA SEQUENCE LGAIVRQKNH PMTPEAVKAN WKKICDFENA SKPQSIQEST GSIIEVLSKI DATA SEQUENCE DS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.571 174.600 -0.049 0.000 1.055 3 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 3 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 4 P HA 0.455 nan 4.420 nan 0.000 0.268 4 P C -0.596 176.676 177.300 -0.048 0.000 1.205 4 P CA -0.528 62.549 63.100 -0.037 0.000 0.771 4 P CB 0.060 31.755 31.700 -0.009 0.000 0.858 5 L N 3.697 124.865 121.223 -0.090 0.000 2.342 5 L HA 0.378 4.723 4.340 0.008 0.000 0.285 5 L C 0.770 177.643 176.870 0.006 0.000 1.095 5 L CA -0.453 54.267 54.840 -0.199 0.000 0.843 5 L CB -0.846 40.994 42.059 -0.365 0.000 1.201 5 L HN 0.363 nan 8.230 nan 0.000 0.445 6 R N 2.434 122.970 120.500 0.061 0.000 2.758 6 R HA 0.734 5.079 4.340 0.008 0.000 0.265 6 R C -0.779 175.435 176.300 -0.144 0.000 1.016 6 R CA -0.535 55.611 56.100 0.078 0.000 1.040 6 R CB 1.320 31.658 30.300 0.064 0.000 1.152 6 R HN 0.718 nan 8.270 nan 0.000 0.503 7 F N -0.428 119.592 119.950 0.116 0.000 2.815 7 F HA 0.184 4.716 4.527 0.009 0.000 0.323 7 F C 0.022 175.816 175.800 -0.009 0.000 1.151 7 F CA -0.564 57.476 58.000 0.066 0.000 1.191 7 F CB 0.617 39.710 39.000 0.156 0.000 1.069 7 F HN 0.196 nan 8.300 nan 0.000 0.514 8 D N 1.189 121.647 120.400 0.096 0.000 2.531 8 D HA 0.152 4.797 4.640 0.008 0.000 0.239 8 D C 1.402 177.688 176.300 -0.023 0.000 1.144 8 D CA 1.763 55.782 54.000 0.031 0.000 0.869 8 D CB 0.923 41.730 40.800 0.012 0.000 1.160 8 D HN 0.605 nan 8.370 nan 0.000 0.484 9 G N 2.857 111.631 108.800 -0.044 0.000 2.162 9 G HA2 -0.285 3.679 3.960 0.008 0.000 0.260 9 G HA3 -0.285 3.679 3.960 0.008 0.000 0.260 9 G C 0.303 175.133 174.900 -0.117 0.000 0.976 9 G CA -0.133 44.917 45.100 -0.083 0.000 0.655 9 G HN 0.449 nan 8.290 nan 0.000 0.533 10 R N 0.143 120.589 120.500 -0.090 0.000 2.265 10 R HA 0.492 4.837 4.340 0.008 0.000 0.319 10 R C 0.088 176.288 176.300 -0.166 0.000 1.006 10 R CA -0.607 55.435 56.100 -0.096 0.000 0.880 10 R CB 1.652 31.977 30.300 0.042 0.000 1.077 10 R HN 0.142 nan 8.270 nan 0.000 0.454 11 V N 4.117 123.916 119.914 -0.193 0.000 2.408 11 V HA 0.169 4.294 4.120 0.008 0.000 0.267 11 V C 0.326 176.282 176.094 -0.231 0.000 1.047 11 V CA -0.502 61.636 62.300 -0.270 0.000 0.937 11 V CB 1.269 32.988 31.823 -0.173 0.000 0.999 11 V HN 0.356 nan 8.190 nan 0.000 0.472 12 V N 6.768 126.488 119.914 -0.323 0.000 2.378 12 V HA 0.396 4.521 4.120 0.008 0.000 0.288 12 V C -0.290 175.608 176.094 -0.326 0.000 1.016 12 V CA -0.569 61.473 62.300 -0.430 0.000 0.840 12 V CB 1.630 32.952 31.823 -0.836 0.000 0.994 12 V HN 0.706 nan 8.190 nan 0.000 0.431 13 L N 7.311 128.396 121.223 -0.231 0.000 2.275 13 L HA 0.688 5.033 4.340 0.008 0.000 0.288 13 L C -0.466 176.330 176.870 -0.124 0.000 1.046 13 L CA 0.277 55.037 54.840 -0.133 0.000 0.805 13 L CB 1.543 43.561 42.059 -0.068 0.000 1.193 13 L HN 0.420 nan 8.230 nan 0.000 0.426 14 V N 4.131 124.007 119.914 -0.063 0.000 2.378 14 V HA 0.453 4.578 4.120 0.008 0.000 0.288 14 V C 0.254 176.369 176.094 0.036 0.000 1.016 14 V CA -0.353 61.963 62.300 0.026 0.000 0.840 14 V CB 1.581 33.464 31.823 0.101 0.000 0.994 14 V HN 0.911 nan 8.190 nan 0.000 0.431 15 T N 0.914 115.497 114.554 0.049 0.000 2.909 15 T HA 0.556 4.911 4.350 0.008 0.000 0.289 15 T C 1.005 175.730 174.700 0.041 0.000 1.005 15 T CA 0.358 62.478 62.100 0.034 0.000 1.084 15 T CB 1.394 70.278 68.868 0.027 0.000 0.975 15 T HN 1.928 nan 8.240 nan 0.000 0.509 16 G N 1.207 110.022 108.800 0.025 0.000 2.273 16 G HA2 -0.054 3.911 3.960 0.008 0.000 0.280 16 G HA3 -0.054 3.911 3.960 0.008 0.000 0.280 16 G C 0.691 175.597 174.900 0.011 0.000 1.047 16 G CA 0.003 45.115 45.100 0.019 0.000 0.869 16 G HN 1.563 nan 8.290 nan 0.000 0.502 17 A N -0.515 122.316 122.820 0.019 0.000 2.278 17 A HA 0.573 4.898 4.320 0.008 0.000 0.212 17 A C 2.296 179.885 177.584 0.008 0.000 1.213 17 A CA 1.569 53.614 52.037 0.013 0.000 0.840 17 A CB -0.088 18.933 19.000 0.034 0.000 0.866 17 A HN 1.444 nan 8.150 nan 0.000 0.489 18 G N -1.006 107.802 108.800 0.015 0.000 2.511 18 G HA2 0.398 4.363 3.960 0.008 0.000 0.217 18 G HA3 0.398 4.363 3.960 0.008 0.000 0.217 18 G C 0.523 175.424 174.900 0.002 0.000 1.133 18 G CA 1.034 46.146 45.100 0.020 0.000 0.792 18 G HN 0.996 nan 8.290 nan 0.000 0.539 19 A N -2.617 120.192 122.820 -0.018 0.000 2.581 19 A HA 0.758 5.083 4.320 0.008 0.000 0.290 19 A C 0.878 178.418 177.584 -0.073 0.000 1.119 19 A CA 0.287 52.303 52.037 -0.035 0.000 0.670 19 A CB 0.201 19.189 19.000 -0.019 0.000 1.280 19 A HN 1.756 nan 8.150 nan 0.000 0.425 20 G N -0.713 108.037 108.800 -0.084 0.000 2.634 20 G HA2 -0.247 3.717 3.960 0.008 0.000 0.309 20 G HA3 -0.247 3.717 3.960 0.008 0.000 0.309 20 G C 1.036 175.820 174.900 -0.193 0.000 1.265 20 G CA 0.889 45.921 45.100 -0.113 0.000 0.998 20 G HN 1.413 nan 8.290 nan 0.000 0.551 21 L N 1.357 122.428 121.223 -0.252 0.000 2.046 21 L HA 0.052 4.397 4.340 0.008 0.000 0.208 21 L C 3.339 179.646 176.870 -0.937 0.000 1.077 21 L CA 2.048 56.565 54.840 -0.539 0.000 0.747 21 L CB -0.914 40.885 42.059 -0.432 0.000 0.896 21 L HN 0.746 nan 8.230 nan 0.000 0.432 22 G N -0.515 107.959 108.800 -0.543 0.000 2.421 22 G HA2 -0.296 3.669 3.960 0.008 0.000 0.216 22 G HA3 -0.296 3.669 3.960 0.008 0.000 0.216 22 G C 1.686 176.484 174.900 -0.170 0.000 1.171 22 G CA 0.816 45.717 45.100 -0.331 0.000 0.775 22 G HN 0.242 nan 8.290 nan 0.000 0.543 23 R N 0.550 120.968 120.500 -0.137 0.000 2.097 23 R HA -0.091 4.254 4.340 0.008 0.000 0.236 23 R C 2.915 179.184 176.300 -0.051 0.000 1.135 23 R CA 1.856 57.919 56.100 -0.062 0.000 0.934 23 R CB -0.553 29.712 30.300 -0.058 0.000 0.846 23 R HN 0.273 nan 8.270 nan 0.000 0.431 24 A N 0.111 122.860 122.820 -0.120 0.000 1.917 24 A HA -0.218 4.107 4.320 0.008 0.000 0.219 24 A C 2.005 179.635 177.584 0.077 0.000 1.182 24 A CA 1.641 53.643 52.037 -0.058 0.000 0.633 24 A CB -0.883 18.057 19.000 -0.100 0.000 0.819 24 A HN 0.517 nan 8.150 nan 0.000 0.448 25 Y N -0.352 119.965 120.300 0.028 0.000 2.181 25 Y HA -0.029 4.526 4.550 0.010 0.000 0.288 25 Y C 2.962 178.974 175.900 0.186 0.000 1.146 25 Y CA 0.183 58.322 58.100 0.064 0.000 1.164 25 Y CB -1.413 37.161 38.460 0.189 0.000 0.982 25 Y HN 0.332 nan 8.280 nan 0.000 0.515 26 A N 0.362 123.367 122.820 0.308 0.000 1.877 26 A HA -0.114 4.211 4.320 0.008 0.000 0.216 26 A C 2.346 180.027 177.584 0.161 0.000 1.186 26 A CA 1.552 53.727 52.037 0.230 0.000 0.620 26 A CB -1.131 17.940 19.000 0.118 0.000 0.822 26 A HN 0.434 nan 8.150 nan 0.000 0.443 27 L N -0.815 120.468 121.223 0.100 0.000 2.046 27 L HA -0.165 4.180 4.340 0.008 0.000 0.208 27 L C 3.073 179.971 176.870 0.047 0.000 1.077 27 L CA 1.101 55.977 54.840 0.060 0.000 0.747 27 L CB -0.754 41.325 42.059 0.033 0.000 0.896 27 L HN 0.418 nan 8.230 nan 0.000 0.432 28 A N 0.128 122.961 122.820 0.022 0.000 1.877 28 A HA -0.185 4.140 4.320 0.008 0.000 0.216 28 A C 2.114 179.630 177.584 -0.112 0.000 1.186 28 A CA 1.392 53.390 52.037 -0.064 0.000 0.620 28 A CB -0.859 18.061 19.000 -0.133 0.000 0.822 28 A HN 0.279 nan 8.150 nan 0.000 0.443 29 F N 0.160 120.041 119.950 -0.115 0.000 2.095 29 F HA -0.179 4.352 4.527 0.008 0.000 0.298 29 F C 2.840 178.564 175.800 -0.126 0.000 1.104 29 F CA 1.263 59.110 58.000 -0.256 0.000 1.232 29 F CB -0.249 38.571 39.000 -0.300 0.000 0.987 29 F HN 0.274 nan 8.300 nan 0.000 0.475 30 A N -0.647 122.252 122.820 0.132 0.000 1.969 30 A HA -0.209 4.116 4.320 0.008 0.000 0.218 30 A C 2.085 179.711 177.584 0.070 0.000 1.169 30 A CA 1.587 53.669 52.037 0.076 0.000 0.635 30 A CB -0.776 18.259 19.000 0.058 0.000 0.810 30 A HN 0.447 nan 8.150 nan 0.000 0.445 31 E N -0.389 119.849 120.200 0.063 0.000 2.204 31 E HA -0.167 4.188 4.350 0.008 0.000 0.195 31 E C 1.096 177.746 176.600 0.082 0.000 0.990 31 E CA 0.595 57.029 56.400 0.057 0.000 0.821 31 E CB 0.044 29.768 29.700 0.040 0.000 0.750 31 E HN 0.325 nan 8.360 nan 0.000 0.477 32 R N -0.861 119.713 120.500 0.123 0.000 2.388 32 R HA 0.121 4.466 4.340 0.008 0.000 0.247 32 R C 1.008 177.445 176.300 0.230 0.000 0.931 32 R CA 0.662 56.888 56.100 0.210 0.000 1.082 32 R CB 0.653 31.183 30.300 0.384 0.000 1.135 32 R HN 0.298 nan 8.270 nan 0.000 0.525 33 G N 0.296 109.184 108.800 0.146 0.000 2.157 33 G HA2 -0.281 3.684 3.960 0.008 0.000 0.239 33 G HA3 -0.281 3.684 3.960 0.008 0.000 0.239 33 G C 0.301 175.251 174.900 0.083 0.000 0.982 33 G CA 0.060 45.222 45.100 0.103 0.000 0.650 33 G HN 0.544 nan 8.290 nan 0.000 0.527 34 A N 0.189 123.072 122.820 0.106 0.000 2.425 34 A HA 0.664 4.988 4.320 0.008 0.000 0.249 34 A C 0.706 178.207 177.584 -0.138 0.000 1.084 34 A CA -0.023 52.020 52.037 0.011 0.000 0.781 34 A CB 0.259 19.262 19.000 0.004 0.000 1.019 34 A HN 0.960 nan 8.150 nan 0.000 0.490 35 L N 3.155 124.183 121.223 -0.324 0.000 2.295 35 L HA 0.288 4.633 4.340 0.008 0.000 0.288 35 L C -0.547 175.936 176.870 -0.646 0.000 1.079 35 L CA -0.419 54.013 54.840 -0.680 0.000 0.830 35 L CB 0.307 41.617 42.059 -1.248 0.000 1.200 35 L HN 0.370 nan 8.230 nan 0.000 0.438 36 V N 4.458 124.183 119.914 -0.314 0.000 2.394 36 V HA 0.277 4.402 4.120 0.008 0.000 0.282 36 V C 0.303 176.406 176.094 0.015 0.000 1.031 36 V CA -0.643 61.565 62.300 -0.153 0.000 0.881 36 V CB 2.042 33.829 31.823 -0.059 0.000 0.982 36 V HN 0.384 nan 8.190 nan 0.000 0.451 37 V N 5.911 125.832 119.914 0.012 0.000 2.364 37 V HA 0.253 4.377 4.120 0.008 0.000 0.272 37 V C 0.110 176.203 176.094 -0.003 0.000 1.036 37 V CA -0.462 61.874 62.300 0.060 0.000 0.880 37 V CB 1.583 33.441 31.823 0.059 0.000 0.991 37 V HN 0.624 nan 8.190 nan 0.000 0.460 38 V N 6.261 126.173 119.914 -0.003 0.000 2.322 38 V HA 0.222 4.347 4.120 0.008 0.000 0.258 38 V C 0.562 176.634 176.094 -0.037 0.000 1.074 38 V CA -0.302 61.994 62.300 -0.007 0.000 0.909 38 V CB 0.573 32.402 31.823 0.011 0.000 1.090 38 V HN 0.903 nan 8.190 nan 0.000 0.486 39 N N 4.332 123.018 118.700 -0.023 0.000 2.479 39 N HA 0.270 5.015 4.740 0.008 0.000 0.285 39 N C -1.354 174.164 175.510 0.012 0.000 1.075 39 N CA -0.182 52.853 53.050 -0.026 0.000 0.967 39 N CB 1.689 40.164 38.487 -0.020 0.000 1.137 39 N HN 0.674 nan 8.380 nan 0.000 0.472 40 D N 3.353 123.776 120.400 0.039 0.000 2.795 40 D HA 0.013 4.658 4.640 0.008 0.000 0.206 40 D C 0.671 177.033 176.300 0.104 0.000 1.278 40 D CA -0.517 53.522 54.000 0.065 0.000 0.839 40 D CB 1.364 42.206 40.800 0.069 0.000 1.700 40 D HN 0.403 nan 8.370 nan 0.000 0.549 41 L N 3.734 125.001 121.223 0.073 0.000 2.141 41 L HA 0.180 4.525 4.340 0.008 0.000 0.209 41 L C 1.537 178.448 176.870 0.068 0.000 1.094 41 L CA 2.777 57.661 54.840 0.073 0.000 0.763 41 L CB -0.435 41.650 42.059 0.042 0.000 0.908 41 L HN 0.877 nan 8.230 nan 0.000 0.437 42 G N -1.437 107.400 108.800 0.061 0.000 2.147 42 G HA2 -0.187 3.778 3.960 0.008 0.000 0.244 42 G HA3 -0.187 3.778 3.960 0.008 0.000 0.244 42 G C 0.565 175.485 174.900 0.033 0.000 1.005 42 G CA 0.277 45.406 45.100 0.048 0.000 0.713 42 G HN 0.899 nan 8.290 nan 0.000 0.515 43 G N -0.505 108.315 108.800 0.034 0.000 2.642 43 G HA2 0.667 4.632 3.960 0.008 0.000 0.291 43 G HA3 0.667 4.632 3.960 0.008 0.000 0.291 43 G C 0.119 175.047 174.900 0.046 0.000 1.345 43 G CA 0.331 45.448 45.100 0.028 0.000 1.043 43 G HN 0.637 nan 8.290 nan 0.000 0.528 44 D N -2.047 118.376 120.400 0.039 0.000 2.451 44 D HA 0.212 4.857 4.640 0.008 0.000 0.259 44 D C 0.998 177.352 176.300 0.090 0.000 1.201 44 D CA -0.838 53.209 54.000 0.079 0.000 1.028 44 D CB 0.415 41.239 40.800 0.040 0.000 1.095 44 D HN 0.353 nan 8.370 nan 0.000 0.539 45 F N -2.344 117.613 119.950 0.012 0.000 2.802 45 F HA 0.226 4.755 4.527 0.003 0.000 0.300 45 F C 1.171 176.987 175.800 0.026 0.000 1.168 45 F CA -0.397 57.613 58.000 0.017 0.000 1.433 45 F CB -0.058 38.951 39.000 0.014 0.000 1.115 45 F HN 0.055 nan 8.300 nan 0.000 0.582 46 K N 0.796 120.902 120.400 -0.491 0.000 2.399 46 K HA 0.447 4.772 4.320 0.008 0.000 0.204 46 K C 1.191 177.701 176.600 -0.150 0.000 1.023 46 K CA 0.308 56.368 56.287 -0.380 0.000 1.127 46 K CB -0.090 32.106 32.500 -0.507 0.000 0.856 46 K HN 0.686 nan 8.250 nan 0.000 0.514 47 G N 0.417 109.166 108.800 -0.084 0.000 2.137 47 G HA2 -0.220 3.745 3.960 0.008 0.000 0.237 47 G HA3 -0.220 3.745 3.960 0.008 0.000 0.237 47 G C -0.005 174.876 174.900 -0.032 0.000 1.002 47 G CA 0.142 45.221 45.100 -0.035 0.000 0.702 47 G HN 0.357 nan 8.290 nan 0.000 0.515 48 V N 0.227 120.115 119.914 -0.044 0.000 2.417 48 V HA 0.897 5.022 4.120 0.008 0.000 0.291 48 V C 0.961 177.046 176.094 -0.014 0.000 1.024 48 V CA 0.583 62.865 62.300 -0.030 0.000 0.861 48 V CB 0.890 32.686 31.823 -0.045 0.000 0.985 48 V HN 2.077 nan 8.190 nan 0.000 0.436 49 G N 3.290 112.086 108.800 -0.006 0.000 2.655 49 G HA2 0.266 4.231 3.960 0.008 0.000 0.680 49 G HA3 0.266 4.231 3.960 0.008 0.000 0.680 49 G C -0.841 174.062 174.900 0.005 0.000 1.302 49 G CA -0.149 44.951 45.100 -0.000 0.000 0.872 49 G HN 1.165 nan 8.290 nan 0.000 0.540 50 K N -0.877 119.524 120.400 0.002 0.000 2.578 50 K HA 0.908 5.233 4.320 0.008 0.000 0.269 50 K C -0.145 176.447 176.600 -0.014 0.000 0.941 50 K CA 0.707 56.996 56.287 0.003 0.000 0.847 50 K CB 1.211 33.713 32.500 0.003 0.000 1.397 50 K HN 2.827 nan 8.250 nan 0.000 0.422 51 G N 0.509 109.296 108.800 -0.020 0.000 2.616 51 G HA2 0.364 4.329 3.960 0.008 0.000 0.294 51 G HA3 0.364 4.329 3.960 0.008 0.000 0.294 51 G C 0.155 174.994 174.900 -0.102 0.000 1.489 51 G CA -0.039 45.023 45.100 -0.063 0.000 0.836 51 G HN 0.615 nan 8.290 nan 0.000 0.527 52 S N -0.161 115.395 115.700 -0.240 0.000 2.496 52 S HA 0.079 4.554 4.470 0.008 0.000 0.224 52 S C 3.016 177.545 174.600 -0.118 0.000 0.996 52 S CA 1.231 59.163 58.200 -0.448 0.000 0.927 52 S CB -0.171 62.527 63.200 -0.836 0.000 0.774 52 S HN 1.245 nan 8.310 nan 0.000 0.524 53 L N 1.238 122.422 121.223 -0.065 0.000 2.042 53 L HA 0.109 4.454 4.340 0.008 0.000 0.210 53 L C 2.746 179.639 176.870 0.038 0.000 1.076 53 L CA 2.288 57.124 54.840 -0.007 0.000 0.749 53 L CB -2.138 39.913 42.059 -0.013 0.000 0.893 53 L HN 0.492 nan 8.230 nan 0.000 0.432 54 A N -0.723 122.126 122.820 0.048 0.000 1.877 54 A HA 0.098 4.423 4.320 0.008 0.000 0.216 54 A C 2.796 180.430 177.584 0.084 0.000 1.186 54 A CA 2.532 54.603 52.037 0.058 0.000 0.620 54 A CB -0.975 18.058 19.000 0.055 0.000 0.822 54 A HN 1.327 nan 8.150 nan 0.000 0.443 55 A N -0.608 122.298 122.820 0.144 0.000 1.897 55 A HA 0.111 4.436 4.320 0.008 0.000 0.215 55 A C 1.973 179.645 177.584 0.146 0.000 1.181 55 A CA 1.954 54.081 52.037 0.151 0.000 0.620 55 A CB -1.418 17.700 19.000 0.196 0.000 0.821 55 A HN 0.658 nan 8.150 nan 0.000 0.443 56 D N -0.195 120.324 120.400 0.198 0.000 2.117 56 D HA -0.154 4.491 4.640 0.008 0.000 0.197 56 D C 2.111 178.460 176.300 0.082 0.000 0.987 56 D CA 1.976 56.066 54.000 0.149 0.000 0.829 56 D CB -0.586 nan 40.800 nan 0.000 0.961 56 D HN 0.371 nan 8.370 nan 0.000 0.460 57 K N -0.492 119.946 120.400 0.063 0.000 2.097 57 K HA -0.009 4.316 4.320 0.008 0.000 0.206 57 K C 2.590 179.213 176.600 0.039 0.000 1.049 57 K CA 1.034 57.346 56.287 0.042 0.000 0.933 57 K CB -0.493 32.025 32.500 0.030 0.000 0.717 57 K HN 0.564 nan 8.250 nan 0.000 0.442 58 V N 0.424 120.364 119.914 0.044 0.000 2.379 58 V HA -0.153 3.972 4.120 0.008 0.000 0.245 58 V C 2.276 178.395 176.094 0.041 0.000 1.044 58 V CA 1.418 63.740 62.300 0.037 0.000 1.036 58 V CB -0.443 31.401 31.823 0.034 0.000 0.664 58 V HN 0.193 nan 8.190 nan 0.000 0.453 59 V N 0.579 120.522 119.914 0.049 0.000 2.332 59 V HA -0.295 3.829 4.120 0.008 0.000 0.248 59 V C 3.006 179.128 176.094 0.046 0.000 1.055 59 V CA 2.635 64.965 62.300 0.049 0.000 1.038 59 V CB -1.175 30.678 31.823 0.051 0.000 0.651 59 V HN 0.761 nan 8.190 nan 0.000 0.450 60 E N -0.040 120.187 120.200 0.045 0.000 2.051 60 E HA -0.329 4.026 4.350 0.008 0.000 0.192 60 E C 2.017 178.636 176.600 0.032 0.000 0.991 60 E CA 1.643 58.066 56.400 0.037 0.000 0.799 60 E CB -0.649 29.072 29.700 0.034 0.000 0.748 60 E HN 0.726 nan 8.360 nan 0.000 0.449 61 E N -0.009 120.209 120.200 0.030 0.000 2.077 61 E HA -0.086 4.269 4.350 0.008 0.000 0.193 61 E C 1.950 178.567 176.600 0.029 0.000 0.989 61 E CA 1.238 57.653 56.400 0.026 0.000 0.800 61 E CB -0.338 29.374 29.700 0.021 0.000 0.746 61 E HN 0.624 nan 8.360 nan 0.000 0.452 62 I N 0.117 120.708 120.570 0.035 0.000 2.163 62 I HA -0.300 3.875 4.170 0.008 0.000 0.243 62 I C 2.511 178.651 176.117 0.038 0.000 1.085 62 I CA 1.346 62.669 61.300 0.039 0.000 1.347 62 I CB -0.181 37.846 38.000 0.045 0.000 1.044 62 I HN 0.073 nan 8.210 nan 0.000 0.408 63 R N -0.073 120.451 120.500 0.039 0.000 2.092 63 R HA -0.141 4.204 4.340 0.008 0.000 0.231 63 R C 2.415 178.733 176.300 0.031 0.000 1.119 63 R CA 1.011 57.133 56.100 0.038 0.000 0.970 63 R CB -0.335 29.988 30.300 0.039 0.000 0.864 63 R HN 0.295 nan 8.270 nan 0.000 0.440 64 R N 1.172 121.688 120.500 0.028 0.000 2.120 64 R HA -0.095 4.250 4.340 0.008 0.000 0.234 64 R C 1.494 177.807 176.300 0.022 0.000 1.123 64 R CA 1.401 57.515 56.100 0.023 0.000 0.975 64 R CB 0.079 30.391 30.300 0.020 0.000 0.866 64 R HN 0.094 nan 8.270 nan 0.000 0.446 65 R N -0.958 119.556 120.500 0.025 0.000 2.320 65 R HA 0.120 4.464 4.340 0.008 0.000 0.211 65 R C 0.696 177.012 176.300 0.027 0.000 0.931 65 R CA 0.537 56.652 56.100 0.024 0.000 1.071 65 R CB 0.612 30.927 30.300 0.025 0.000 1.025 65 R HN 0.483 nan 8.270 nan 0.000 0.495 66 G N 0.061 108.877 108.800 0.028 0.000 2.132 66 G HA2 -0.229 3.736 3.960 0.008 0.000 0.234 66 G HA3 -0.229 3.736 3.960 0.008 0.000 0.234 66 G C 0.305 175.225 174.900 0.034 0.000 0.989 66 G CA -0.184 44.934 45.100 0.029 0.000 0.676 66 G HN 0.541 nan 8.290 nan 0.000 0.522 67 G N -1.069 107.753 108.800 0.037 0.000 2.531 67 G HA2 0.886 4.851 3.960 0.008 0.000 0.313 67 G HA3 0.886 4.851 3.960 0.008 0.000 0.313 67 G C -0.240 174.688 174.900 0.046 0.000 1.238 67 G CA 0.500 45.624 45.100 0.040 0.000 0.994 67 G HN 1.281 nan 8.290 nan 0.000 0.493 68 K N -1.159 119.267 120.400 0.044 0.000 2.274 68 K HA 0.887 5.212 4.320 0.008 0.000 0.262 68 K C -0.359 176.297 176.600 0.094 0.000 0.961 68 K CA -0.232 56.102 56.287 0.078 0.000 0.833 68 K CB 1.566 34.114 32.500 0.080 0.000 1.102 68 K HN 1.966 nan 8.250 nan 0.000 0.436 69 A N 0.680 123.597 122.820 0.160 0.000 2.604 69 A HA 0.814 5.139 4.320 0.008 0.000 0.295 69 A C -1.553 176.140 177.584 0.182 0.000 1.067 69 A CA -0.349 51.794 52.037 0.178 0.000 0.683 69 A CB 1.474 20.526 19.000 0.087 0.000 1.281 69 A HN 1.581 nan 8.150 nan 0.000 0.407 70 V N 0.301 120.316 119.914 0.169 0.000 2.962 70 V HA 0.857 4.982 4.120 0.008 0.000 0.313 70 V C 0.119 176.191 176.094 -0.038 0.000 1.099 70 V CA 0.043 62.357 62.300 0.023 0.000 0.971 70 V CB 1.977 33.741 31.823 -0.098 0.000 1.028 70 V HN 2.031 nan 8.190 nan 0.000 0.430 71 A N 4.138 126.877 122.820 -0.135 0.000 2.303 71 A HA 0.722 5.047 4.320 0.008 0.000 0.317 71 A C -0.376 176.907 177.584 -0.501 0.000 1.149 71 A CA -0.593 51.272 52.037 -0.286 0.000 0.822 71 A CB 0.720 19.541 19.000 -0.299 0.000 1.131 71 A HN 0.855 nan 8.150 nan 0.000 0.493 72 N N 0.843 119.241 118.700 -0.503 0.000 2.249 72 N HA 0.361 5.106 4.740 0.008 0.000 0.296 72 N C -1.271 173.985 175.510 -0.423 0.000 1.051 72 N CA -0.269 52.488 53.050 -0.489 0.000 0.815 72 N CB 1.330 39.693 38.487 -0.207 0.000 1.487 72 N HN 0.592 nan 8.380 nan 0.000 0.475 73 Y N 0.072 120.372 120.300 -0.000 0.000 2.531 73 Y HA 0.284 4.840 4.550 0.009 0.000 0.249 73 Y C 0.072 175.972 175.900 0.001 0.000 1.168 73 Y CA -0.757 57.343 58.100 0.001 0.000 1.226 73 Y CB 0.600 39.060 38.460 -0.000 0.000 1.177 73 Y HN 0.272 nan 8.280 nan 0.000 0.527 74 D N 0.746 121.198 120.400 0.087 0.000 2.339 74 D HA 0.019 4.663 4.640 0.008 0.000 0.245 74 D C 0.063 176.389 176.300 0.044 0.000 1.115 74 D CA 0.062 54.097 54.000 0.059 0.000 0.917 74 D CB 1.672 42.488 40.800 0.027 0.000 1.192 74 D HN 0.011 nan 8.370 nan 0.000 0.428 75 S N 0.090 115.812 115.700 0.037 0.000 2.564 75 S HA 0.046 4.521 4.470 0.008 0.000 0.278 75 S C 1.646 176.255 174.600 0.015 0.000 1.333 75 S CA -0.842 57.372 58.200 0.024 0.000 1.048 75 S CB 0.816 64.029 63.200 0.022 0.000 0.900 75 S HN 0.307 nan 8.310 nan 0.000 0.505 76 V N 2.899 122.817 119.914 0.007 0.000 2.828 76 V HA -0.134 3.991 4.120 0.008 0.000 0.260 76 V C 1.828 177.928 176.094 0.010 0.000 1.101 76 V CA 2.037 64.340 62.300 0.004 0.000 1.123 76 V CB -1.324 30.498 31.823 -0.001 0.000 0.704 76 V HN 0.914 nan 8.190 nan 0.000 0.493 77 E N 1.676 121.887 120.200 0.018 0.000 2.160 77 E HA -0.102 4.253 4.350 0.008 0.000 0.195 77 E C 1.758 178.372 176.600 0.023 0.000 0.991 77 E CA 1.468 57.886 56.400 0.031 0.000 0.810 77 E CB -0.254 29.467 29.700 0.035 0.000 0.742 77 E HN 0.895 nan 8.360 nan 0.000 0.466 78 E N 0.959 121.168 120.200 0.015 0.000 2.464 78 E HA 0.266 4.621 4.350 0.008 0.000 0.260 78 E C 1.074 177.672 176.600 -0.004 0.000 1.318 78 E CA 0.311 56.717 56.400 0.008 0.000 1.571 78 E CB -0.410 29.298 29.700 0.014 0.000 1.525 78 E HN 0.339 nan 8.360 nan 0.000 0.449 79 G N 0.231 109.020 108.800 -0.018 0.000 2.450 79 G HA2 -0.265 3.700 3.960 0.008 0.000 0.220 79 G HA3 -0.265 3.700 3.960 0.008 0.000 0.220 79 G C 1.524 176.407 174.900 -0.028 0.000 1.130 79 G CA 1.026 46.108 45.100 -0.031 0.000 0.760 79 G HN 0.564 nan 8.290 nan 0.000 0.557 80 E N 0.347 120.530 120.200 -0.028 0.000 2.077 80 E HA -0.096 4.259 4.350 0.008 0.000 0.193 80 E C 2.780 179.378 176.600 -0.004 0.000 0.989 80 E CA 1.350 57.744 56.400 -0.011 0.000 0.800 80 E CB -0.051 29.645 29.700 -0.007 0.000 0.746 80 E HN 0.272 nan 8.360 nan 0.000 0.452 81 K N -0.801 119.595 120.400 -0.006 0.000 2.097 81 K HA -0.062 4.263 4.320 0.008 0.000 0.206 81 K C 2.215 178.804 176.600 -0.019 0.000 1.049 81 K CA 1.038 57.320 56.287 -0.008 0.000 0.933 81 K CB -0.875 31.625 32.500 -0.001 0.000 0.717 81 K HN 0.147 nan 8.250 nan 0.000 0.442 82 V N 0.628 120.531 119.914 -0.018 0.000 2.295 82 V HA -0.198 3.927 4.120 0.008 0.000 0.246 82 V C 2.298 178.375 176.094 -0.029 0.000 1.049 82 V CA 1.855 64.139 62.300 -0.026 0.000 1.024 82 V CB -0.631 31.181 31.823 -0.018 0.000 0.648 82 V HN 0.220 nan 8.190 nan 0.000 0.447 83 V N 0.286 120.189 119.914 -0.019 0.000 2.515 83 V HA -0.210 3.915 4.120 0.008 0.000 0.250 83 V C 2.959 179.029 176.094 -0.040 0.000 1.058 83 V CA 2.174 64.462 62.300 -0.020 0.000 1.064 83 V CB -1.178 30.649 31.823 0.007 0.000 0.675 83 V HN 0.702 nan 8.190 nan 0.000 0.461 84 K N -0.155 120.225 120.400 -0.033 0.000 2.103 84 K HA -0.287 4.038 4.320 0.008 0.000 0.207 84 K C 2.112 178.674 176.600 -0.064 0.000 1.048 84 K CA 2.331 58.591 56.287 -0.044 0.000 0.930 84 K CB -1.602 30.882 32.500 -0.027 0.000 0.716 84 K HN 0.556 nan 8.250 nan 0.000 0.444 85 T N 0.406 114.920 114.554 -0.066 0.000 2.720 85 T HA -0.038 4.317 4.350 0.008 0.000 0.268 85 T C 2.362 177.011 174.700 -0.086 0.000 1.037 85 T CA 1.559 63.604 62.100 -0.092 0.000 1.144 85 T CB -0.516 68.290 68.868 -0.104 0.000 0.864 85 T HN 0.679 nan 8.240 nan 0.000 0.444 86 A N 1.186 123.990 122.820 -0.027 0.000 1.902 86 A HA -0.013 4.312 4.320 0.008 0.000 0.217 86 A C 2.139 179.731 177.584 0.012 0.000 1.181 86 A CA 1.180 53.255 52.037 0.063 0.000 0.623 86 A CB -0.655 18.372 19.000 0.044 0.000 0.818 86 A HN 0.334 nan 8.150 nan 0.000 0.443 87 L N 0.232 121.411 121.223 -0.073 0.000 2.056 87 L HA -0.119 4.226 4.340 0.008 0.000 0.207 87 L C 1.970 178.784 176.870 -0.093 0.000 1.078 87 L CA 1.764 56.539 54.840 -0.108 0.000 0.749 87 L CB -1.146 40.814 42.059 -0.164 0.000 0.901 87 L HN 0.363 nan 8.230 nan 0.000 0.433 88 D N -0.512 119.823 120.400 -0.108 0.000 2.097 88 D HA -0.091 4.554 4.640 0.008 0.000 0.197 88 D C 2.145 178.328 176.300 -0.194 0.000 0.984 88 D CA 1.513 55.439 54.000 -0.124 0.000 0.826 88 D CB 0.201 40.933 40.800 -0.113 0.000 0.973 88 D HN 0.290 nan 8.370 nan 0.000 0.460 89 A N -0.192 122.438 122.820 -0.317 0.000 1.897 89 A HA -0.036 4.289 4.320 0.008 0.000 0.215 89 A C 1.641 178.817 177.584 -0.681 0.000 1.181 89 A CA 0.981 52.639 52.037 -0.631 0.000 0.620 89 A CB -0.462 17.919 19.000 -1.031 0.000 0.821 89 A HN 0.218 nan 8.150 nan 0.000 0.443 90 F N -2.368 117.545 119.950 -0.063 0.000 2.784 90 F HA 0.400 4.932 4.527 0.008 0.000 0.323 90 F C 1.695 177.456 175.800 -0.066 0.000 1.085 90 F CA 0.438 58.402 58.000 -0.060 0.000 1.196 90 F CB 0.729 39.691 39.000 -0.064 0.000 1.053 90 F HN 0.361 nan 8.300 nan 0.000 0.578 91 G N 1.886 110.717 108.800 0.052 0.000 2.159 91 G HA2 -0.272 3.693 3.960 0.008 0.000 0.256 91 G HA3 -0.272 3.693 3.960 0.008 0.000 0.256 91 G C 0.191 175.076 174.900 -0.024 0.000 0.977 91 G CA 0.281 45.380 45.100 -0.001 0.000 0.652 91 G HN 0.578 nan 8.290 nan 0.000 0.531 92 R N -2.031 118.458 120.500 -0.019 0.000 2.752 92 R HA 0.757 5.102 4.340 0.008 0.000 0.277 92 R C -2.054 174.211 176.300 -0.058 0.000 1.024 92 R CA -1.036 55.026 56.100 -0.065 0.000 0.866 92 R CB 0.683 30.960 30.300 -0.038 0.000 1.278 92 R HN 0.902 nan 8.270 nan 0.000 0.473 93 I N 1.118 121.646 120.570 -0.071 0.000 2.548 93 I HA 0.410 4.585 4.170 0.008 0.000 0.287 93 I C -1.366 174.744 176.117 -0.011 0.000 1.103 93 I CA -0.463 60.809 61.300 -0.047 0.000 1.049 93 I CB 2.261 40.230 38.000 -0.052 0.000 1.232 93 I HN 0.810 nan 8.210 nan 0.000 0.429 94 D N 4.832 125.227 120.400 -0.009 0.000 2.482 94 D HA 0.286 4.930 4.640 0.008 0.000 0.251 94 D C -0.457 175.898 176.300 0.092 0.000 1.073 94 D CA 0.714 54.766 54.000 0.086 0.000 0.892 94 D CB 0.748 41.581 40.800 0.055 0.000 1.202 94 D HN 0.201 nan 8.370 nan 0.000 0.496 95 V N 1.364 121.269 119.914 -0.016 0.000 2.577 95 V HA 0.487 4.612 4.120 0.008 0.000 0.303 95 V C -0.708 175.316 176.094 -0.116 0.000 1.042 95 V CA -0.865 61.393 62.300 -0.070 0.000 0.872 95 V CB 2.610 34.338 31.823 -0.158 0.000 0.998 95 V HN -0.228 nan 8.190 nan 0.000 0.423 96 V N 5.244 125.119 119.914 -0.064 0.000 2.444 96 V HA 0.452 4.577 4.120 0.008 0.000 0.294 96 V C -0.349 175.734 176.094 -0.018 0.000 1.022 96 V CA -0.588 61.687 62.300 -0.042 0.000 0.850 96 V CB 2.039 33.869 31.823 0.011 0.000 0.992 96 V HN 0.604 nan 8.190 nan 0.000 0.426 97 V N 5.301 125.204 119.914 -0.019 0.000 2.294 97 V HA 0.342 4.467 4.120 0.008 0.000 0.272 97 V C 0.212 176.358 176.094 0.088 0.000 1.027 97 V CA -0.749 61.580 62.300 0.049 0.000 0.823 97 V CB 1.175 33.054 31.823 0.093 0.000 1.030 97 V HN 0.813 nan 8.190 nan 0.000 0.457 98 N N 4.201 122.953 118.700 0.087 0.000 2.402 98 N HA 0.093 4.838 4.740 0.008 0.000 0.259 98 N C 0.633 176.215 175.510 0.121 0.000 1.167 98 N CA 0.172 53.275 53.050 0.087 0.000 0.949 98 N CB 1.063 39.596 38.487 0.076 0.000 1.212 98 N HN 0.768 nan 8.380 nan 0.000 0.493 99 N N 1.443 120.217 118.700 0.123 0.000 2.325 99 N HA 0.054 4.799 4.740 0.008 0.000 0.220 99 N C -0.067 175.491 175.510 0.080 0.000 1.176 99 N CA -0.236 52.903 53.050 0.148 0.000 0.861 99 N CB 0.331 38.941 38.487 0.204 0.000 1.230 99 N HN 0.412 nan 8.380 nan 0.000 0.479 100 A N 0.072 122.913 122.820 0.035 0.000 2.565 100 A HA 0.511 4.836 4.320 0.008 0.000 0.237 100 A C 0.614 178.134 177.584 -0.106 0.000 1.053 100 A CA 0.855 52.881 52.037 -0.018 0.000 0.755 100 A CB -0.554 18.430 19.000 -0.026 0.000 0.980 100 A HN 0.474 nan 8.150 nan 0.000 0.506 101 G N 0.436 109.162 108.800 -0.124 0.000 2.601 101 G HA2 0.608 4.573 3.960 0.008 0.000 0.291 101 G HA3 0.608 4.573 3.960 0.008 0.000 0.291 101 G C -0.881 173.990 174.900 -0.049 0.000 1.456 101 G CA -0.093 44.822 45.100 -0.308 0.000 0.804 101 G HN 1.521 nan 8.290 nan 0.000 0.499 102 I N -2.354 118.237 120.570 0.035 0.000 3.279 102 I HA 0.802 4.977 4.170 0.008 0.000 0.315 102 I C -1.344 174.994 176.117 0.370 0.000 1.187 102 I CA -1.443 59.973 61.300 0.194 0.000 0.953 102 I CB 2.429 40.470 38.000 0.069 0.000 1.279 102 I HN 0.419 nan 8.210 nan 0.000 0.465 103 L N 2.130 123.479 121.223 0.211 0.000 2.365 103 L HA 0.618 4.963 4.340 0.008 0.000 0.273 103 L C -0.608 176.280 176.870 0.030 0.000 1.000 103 L CA -0.726 54.183 54.840 0.115 0.000 0.819 103 L CB 1.893 44.027 42.059 0.126 0.000 1.284 103 L HN 0.608 nan 8.230 nan 0.000 0.418 104 R N 1.804 122.330 120.500 0.043 0.000 2.653 104 R HA 0.232 4.577 4.340 0.008 0.000 0.269 104 R C -1.272 175.054 176.300 0.044 0.000 1.603 104 R CA -0.783 55.335 56.100 0.030 0.000 1.671 104 R CB 0.548 30.883 30.300 0.059 0.000 1.300 104 R HN 0.524 nan 8.270 nan 0.000 0.668 105 D N 1.498 121.914 120.400 0.025 0.000 2.425 105 D HA 0.173 4.818 4.640 0.008 0.000 0.247 105 D C 0.116 176.457 176.300 0.068 0.000 1.147 105 D CA 0.626 54.653 54.000 0.045 0.000 0.879 105 D CB 0.872 41.696 40.800 0.040 0.000 1.179 105 D HN 0.020 nan 8.370 nan 0.000 0.456 106 R N 0.436 120.990 120.500 0.089 0.000 2.736 106 R HA 0.212 4.557 4.340 0.008 0.000 0.250 106 R C -0.897 175.460 176.300 0.095 0.000 1.098 106 R CA -0.545 55.608 56.100 0.088 0.000 0.978 106 R CB 0.871 31.213 30.300 0.071 0.000 1.263 106 R HN 0.410 nan 8.270 nan 0.000 0.460 107 S N 2.966 118.722 115.700 0.094 0.000 2.573 107 S HA 0.062 4.537 4.470 0.008 0.000 0.277 107 S C 1.111 175.759 174.600 0.081 0.000 1.346 107 S CA -0.346 57.887 58.200 0.056 0.000 1.034 107 S CB 0.374 63.636 63.200 0.103 0.000 0.879 107 S HN 0.524 nan 8.310 nan 0.000 0.528 108 F N 2.764 122.662 119.950 -0.087 0.000 2.065 108 F HA -0.094 4.438 4.527 0.009 0.000 0.298 108 F C 2.526 178.321 175.800 -0.008 0.000 1.112 108 F CA 2.064 60.043 58.000 -0.035 0.000 1.212 108 F CB -1.183 37.779 39.000 -0.063 0.000 0.975 108 F HN 0.783 nan 8.300 nan 0.000 0.476 109 A N -0.179 122.619 122.820 -0.036 0.000 2.131 109 A HA -0.183 4.142 4.320 0.008 0.000 0.220 109 A C 2.199 179.709 177.584 -0.124 0.000 1.158 109 A CA 1.655 53.620 52.037 -0.120 0.000 0.665 109 A CB -0.680 18.323 19.000 0.005 0.000 0.795 109 A HN 0.520 nan 8.150 nan 0.000 0.460 110 R N -0.869 119.588 120.500 -0.072 0.000 2.334 110 R HA 0.290 4.635 4.340 0.008 0.000 0.216 110 R C -0.354 175.920 176.300 -0.043 0.000 0.905 110 R CA -0.226 55.850 56.100 -0.039 0.000 1.064 110 R CB 0.052 30.358 30.300 0.010 0.000 1.046 110 R HN 0.479 nan 8.270 nan 0.000 0.508 111 I N 2.591 123.112 120.570 -0.082 0.000 2.581 111 I HA -0.068 4.107 4.170 0.008 0.000 0.285 111 I C 0.908 176.996 176.117 -0.047 0.000 1.129 111 I CA 0.100 61.382 61.300 -0.030 0.000 1.397 111 I CB 0.517 38.519 38.000 0.003 0.000 1.399 111 I HN 0.108 nan 8.210 nan 0.000 0.537 112 S N 3.470 119.174 115.700 0.006 0.000 2.655 112 S HA 0.184 4.659 4.470 0.008 0.000 0.265 112 S C 0.694 175.316 174.600 0.037 0.000 1.240 112 S CA -0.703 57.497 58.200 -0.001 0.000 0.986 112 S CB 1.467 64.673 63.200 0.010 0.000 0.985 112 S HN 0.567 nan 8.310 nan 0.000 0.562 113 D N 0.614 121.023 120.400 0.016 0.000 2.117 113 D HA -0.063 4.582 4.640 0.008 0.000 0.197 113 D C 1.786 178.155 176.300 0.116 0.000 0.987 113 D CA 1.501 55.526 54.000 0.043 0.000 0.829 113 D CB -0.394 40.407 40.800 0.002 0.000 0.961 113 D HN 0.758 nan 8.370 nan 0.000 0.460 114 E N 0.935 121.184 120.200 0.082 0.000 2.077 114 E HA -0.155 4.200 4.350 0.008 0.000 0.193 114 E C 1.417 178.086 176.600 0.115 0.000 0.989 114 E CA 1.226 57.678 56.400 0.087 0.000 0.800 114 E CB -0.134 29.596 29.700 0.051 0.000 0.746 114 E HN 0.146 nan 8.360 nan 0.000 0.452 115 D N -0.309 120.160 120.400 0.116 0.000 2.133 115 D HA -0.208 4.437 4.640 0.008 0.000 0.195 115 D C 1.632 178.057 176.300 0.208 0.000 0.997 115 D CA 0.994 55.073 54.000 0.133 0.000 0.840 115 D CB -0.539 40.331 40.800 0.117 0.000 0.947 115 D HN 0.388 nan 8.370 nan 0.000 0.452 116 W N 1.986 123.323 121.300 0.062 0.000 2.380 116 W HA -0.166 4.498 4.660 0.007 0.000 0.317 116 W C 1.479 178.089 176.519 0.150 0.000 1.196 116 W CA 1.292 58.697 57.345 0.100 0.000 1.307 116 W CB -0.268 29.185 29.460 -0.012 0.000 1.157 116 W HN -0.093 nan 8.180 nan 0.000 0.483 117 D N 0.708 121.309 120.400 0.335 0.000 2.106 117 D HA -0.254 4.391 4.640 0.008 0.000 0.191 117 D C 2.027 178.414 176.300 0.146 0.000 0.997 117 D CA 2.084 56.218 54.000 0.224 0.000 0.834 117 D CB -0.885 40.020 40.800 0.176 0.000 0.956 117 D HN 0.206 nan 8.370 nan 0.000 0.448 118 I N 0.260 120.902 120.570 0.121 0.000 2.286 118 I HA -0.218 3.957 4.170 0.008 0.000 0.248 118 I C 1.936 178.107 176.117 0.090 0.000 1.115 118 I CA 0.770 62.122 61.300 0.087 0.000 1.392 118 I CB 0.155 38.194 38.000 0.065 0.000 1.065 118 I HN -0.035 nan 8.210 nan 0.000 0.418 119 I N 0.162 120.795 120.570 0.105 0.000 2.179 119 I HA -0.307 3.868 4.170 0.008 0.000 0.242 119 I C 2.397 178.536 176.117 0.035 0.000 1.088 119 I CA 1.817 63.194 61.300 0.129 0.000 1.357 119 I CB -1.545 36.484 38.000 0.049 0.000 1.051 119 I HN 0.323 nan 8.210 nan 0.000 0.409 120 H N 0.281 119.281 119.070 -0.118 0.000 2.428 120 H HA 0.033 4.593 4.556 0.008 0.000 0.296 120 H C 2.352 177.677 175.328 -0.005 0.000 1.062 120 H CA 1.015 56.989 56.048 -0.123 0.000 1.350 120 H CB -0.001 29.614 29.762 -0.245 0.000 1.403 120 H HN 0.179 nan 8.280 nan 0.000 0.533 121 R N -0.262 120.310 120.500 0.121 0.000 2.092 121 R HA -0.064 4.281 4.340 0.008 0.000 0.231 121 R C 1.981 178.315 176.300 0.056 0.000 1.119 121 R CA 1.243 57.399 56.100 0.094 0.000 0.970 121 R CB -0.129 30.223 30.300 0.085 0.000 0.864 121 R HN 0.165 nan 8.270 nan 0.000 0.440 122 V N 0.006 119.931 119.914 0.018 0.000 2.331 122 V HA -0.167 3.958 4.120 0.008 0.000 0.242 122 V C 2.159 178.195 176.094 -0.096 0.000 1.034 122 V CA 1.461 63.724 62.300 -0.061 0.000 1.027 122 V CB -0.537 31.203 31.823 -0.138 0.000 0.667 122 V HN 0.335 nan 8.190 nan 0.000 0.457 123 H N -0.948 118.089 119.070 -0.055 0.000 2.284 123 H HA -0.045 4.516 4.556 0.007 0.000 0.304 123 H C 2.075 177.362 175.328 -0.068 0.000 1.069 123 H CA 2.028 58.023 56.048 -0.088 0.000 1.327 123 H CB 0.067 29.708 29.762 -0.200 0.000 1.387 123 H HN 0.250 nan 8.280 nan 0.000 0.498 124 L N 0.605 121.856 121.223 0.046 0.000 2.185 124 L HA 0.080 4.424 4.340 0.008 0.000 0.198 124 L C 2.603 179.537 176.870 0.105 0.000 1.079 124 L CA 1.228 56.086 54.840 0.031 0.000 0.780 124 L CB -0.607 41.428 42.059 -0.040 0.000 0.955 124 L HN -0.085 nan 8.230 nan 0.000 0.462 125 R N -0.607 119.966 120.500 0.122 0.000 2.096 125 R HA -0.121 4.224 4.340 0.008 0.000 0.235 125 R C 2.053 178.482 176.300 0.215 0.000 1.127 125 R CA 1.358 57.583 56.100 0.208 0.000 0.968 125 R CB -0.634 29.769 30.300 0.171 0.000 0.861 125 R HN 0.578 nan 8.270 nan 0.000 0.440 126 G N -0.537 108.332 108.800 0.116 0.000 2.433 126 G HA2 -0.255 3.710 3.960 0.008 0.000 0.216 126 G HA3 -0.255 3.710 3.960 0.008 0.000 0.216 126 G C 1.419 176.358 174.900 0.065 0.000 1.186 126 G CA 0.920 46.059 45.100 0.066 0.000 0.779 126 G HN 0.328 nan 8.290 nan 0.000 0.543 127 S N 0.544 116.293 115.700 0.081 0.000 2.374 127 S HA -0.178 4.297 4.470 0.008 0.000 0.227 127 S C 1.910 176.575 174.600 0.108 0.000 1.037 127 S CA 1.513 59.764 58.200 0.084 0.000 1.024 127 S CB -0.421 62.832 63.200 0.089 0.000 0.861 127 S HN 0.457 nan 8.310 nan 0.000 0.456 128 F N 2.579 122.533 119.950 0.007 0.000 2.102 128 F HA -0.137 4.394 4.527 0.008 0.000 0.298 128 F C 2.410 178.213 175.800 0.005 0.000 1.105 128 F CA 1.467 59.463 58.000 -0.005 0.000 1.239 128 F CB -0.610 38.383 39.000 -0.011 0.000 0.991 128 F HN 0.070 nan 8.300 nan 0.000 0.474 129 Q N 0.589 120.212 119.800 -0.294 0.000 2.020 129 Q HA -0.150 4.195 4.340 0.008 0.000 0.202 129 Q C 2.589 178.447 176.000 -0.237 0.000 0.982 129 Q CA 2.013 57.591 55.803 -0.375 0.000 0.838 129 Q CB -1.126 27.546 28.738 -0.111 0.000 0.899 129 Q HN 0.431 nan 8.270 nan 0.000 0.423 130 V N 0.975 120.827 119.914 -0.103 0.000 2.287 130 V HA -0.272 3.853 4.120 0.008 0.000 0.248 130 V C 2.362 178.439 176.094 -0.028 0.000 1.053 130 V CA 2.321 64.594 62.300 -0.045 0.000 1.027 130 V CB -1.085 30.735 31.823 -0.006 0.000 0.646 130 V HN 0.423 nan 8.190 nan 0.000 0.447 131 T N -0.489 114.051 114.554 -0.023 0.000 2.777 131 T HA -0.200 4.155 4.350 0.008 0.000 0.266 131 T C 2.026 176.758 174.700 0.055 0.000 1.040 131 T CA 1.503 63.637 62.100 0.056 0.000 1.141 131 T CB -0.289 68.630 68.868 0.085 0.000 0.868 131 T HN 0.362 nan 8.240 nan 0.000 0.444 132 R N 1.105 121.519 120.500 -0.145 0.000 2.105 132 R HA -0.064 4.280 4.340 0.008 0.000 0.239 132 R C 2.599 178.884 176.300 -0.026 0.000 1.135 132 R CA 1.435 57.436 56.100 -0.165 0.000 0.967 132 R CB -0.481 29.523 30.300 -0.493 0.000 0.861 132 R HN 0.396 nan 8.270 nan 0.000 0.442 133 A N 0.553 123.345 122.820 -0.047 0.000 1.933 133 A HA -0.102 4.223 4.320 0.008 0.000 0.218 133 A C 2.262 179.940 177.584 0.156 0.000 1.175 133 A CA 1.713 53.771 52.037 0.035 0.000 0.628 133 A CB -0.566 18.439 19.000 0.010 0.000 0.814 133 A HN 0.524 nan 8.150 nan 0.000 0.444 134 A N -1.841 121.075 122.820 0.160 0.000 2.067 134 A HA -0.049 4.276 4.320 0.008 0.000 0.217 134 A C 1.981 179.700 177.584 0.226 0.000 1.156 134 A CA 0.889 53.053 52.037 0.211 0.000 0.683 134 A CB -0.698 18.381 19.000 0.132 0.000 0.808 134 A HN 0.824 nan 8.150 nan 0.000 0.455 135 W N 1.057 122.364 121.300 0.011 0.000 2.354 135 W HA -0.161 4.504 4.660 0.008 0.000 0.315 135 W C 1.622 178.120 176.519 -0.035 0.000 1.206 135 W CA 1.991 59.329 57.345 -0.012 0.000 1.290 135 W CB -0.199 29.248 29.460 -0.021 0.000 1.152 135 W HN 0.507 nan 8.180 nan 0.000 0.489 136 E N -1.044 119.191 120.200 0.059 0.000 2.274 136 E HA -0.204 4.151 4.350 0.008 0.000 0.194 136 E C 1.652 178.131 176.600 -0.202 0.000 0.996 136 E CA 1.137 57.478 56.400 -0.098 0.000 0.840 136 E CB -0.278 29.363 29.700 -0.098 0.000 0.772 136 E HN 0.476 nan 8.360 nan 0.000 0.491 137 H N -0.123 118.931 119.070 -0.027 0.000 2.357 137 H HA -0.057 4.504 4.556 0.008 0.000 0.301 137 H C 2.037 177.312 175.328 -0.088 0.000 1.082 137 H CA 1.378 57.401 56.048 -0.042 0.000 1.342 137 H CB 0.053 29.803 29.762 -0.019 0.000 1.389 137 H HN 0.076 nan 8.280 nan 0.000 0.511 138 M N 0.385 119.958 119.600 -0.044 0.000 2.175 138 M HA -0.149 4.336 4.480 0.008 0.000 0.264 138 M C 2.763 178.920 176.300 -0.239 0.000 1.063 138 M CA 1.842 57.046 55.300 -0.160 0.000 1.119 138 M CB -0.061 32.365 32.600 -0.290 0.000 1.377 138 M HN 0.389 nan 8.290 nan 0.000 0.415 139 K N 0.428 120.633 120.400 -0.325 0.000 2.057 139 K HA -0.125 4.200 4.320 0.008 0.000 0.206 139 K C 1.976 178.495 176.600 -0.135 0.000 1.050 139 K CA 1.965 58.087 56.287 -0.274 0.000 0.935 139 K CB -1.071 31.264 32.500 -0.274 0.000 0.715 139 K HN 0.249 nan 8.250 nan 0.000 0.439 140 K N 0.753 121.097 120.400 -0.093 0.000 2.097 140 K HA -0.128 4.197 4.320 0.008 0.000 0.205 140 K C 2.510 179.092 176.600 -0.031 0.000 1.050 140 K CA 1.753 58.012 56.287 -0.047 0.000 0.938 140 K CB -0.274 32.210 32.500 -0.027 0.000 0.718 140 K HN 0.886 nan 8.250 nan 0.000 0.442 141 Q N -0.588 119.197 119.800 -0.024 0.000 2.435 141 Q HA -0.006 4.339 4.340 0.008 0.000 0.207 141 Q C -0.057 175.937 176.000 -0.009 0.000 0.956 141 Q CA 0.841 56.638 55.803 -0.010 0.000 0.917 141 Q CB -0.065 28.677 28.738 0.006 0.000 0.997 141 Q HN 0.150 nan 8.270 nan 0.000 0.497 142 K N -0.462 119.912 120.400 -0.043 0.000 3.148 142 K HA -0.231 4.094 4.320 0.008 0.000 0.267 142 K C -1.176 175.422 176.600 -0.003 0.000 0.996 142 K CA 1.350 57.604 56.287 -0.055 0.000 0.737 142 K CB -2.869 29.608 32.500 -0.038 0.000 1.308 142 K HN 0.709 nan 8.250 nan 0.000 0.470 143 Y N -1.897 118.295 120.300 -0.180 0.000 2.424 143 Y HA 0.523 5.078 4.550 0.008 0.000 0.323 143 Y C 0.011 175.783 175.900 -0.213 0.000 1.174 143 Y CA 0.084 58.066 58.100 -0.198 0.000 1.060 143 Y CB 2.047 40.411 38.460 -0.159 0.000 1.314 143 Y HN 0.412 nan 8.280 nan 0.000 0.439 144 G N 5.070 113.439 108.800 -0.717 0.000 2.702 144 G HA2 0.644 4.609 3.960 0.008 0.000 0.296 144 G HA3 0.644 4.609 3.960 0.008 0.000 0.296 144 G C -2.326 172.240 174.900 -0.556 0.000 1.463 144 G CA -1.124 43.696 45.100 -0.468 0.000 0.890 144 G HN 0.412 nan 8.290 nan 0.000 0.534 145 R N 0.705 121.033 120.500 -0.287 0.000 2.538 145 R HA 0.581 4.926 4.340 0.008 0.000 0.292 145 R C -1.216 175.057 176.300 -0.044 0.000 1.008 145 R CA -0.651 55.349 56.100 -0.167 0.000 0.896 145 R CB 1.939 32.175 30.300 -0.106 0.000 1.187 145 R HN 0.532 nan 8.270 nan 0.000 0.440 146 I N 3.544 124.119 120.570 0.008 0.000 2.647 146 I HA 0.460 4.635 4.170 0.008 0.000 0.295 146 I C -0.447 175.706 176.117 0.059 0.000 1.078 146 I CA -0.936 60.394 61.300 0.050 0.000 1.048 146 I CB 2.244 40.309 38.000 0.107 0.000 1.239 146 I HN 0.250 nan 8.210 nan 0.000 0.421 147 I N 5.912 126.516 120.570 0.056 0.000 2.465 147 I HA 0.450 4.625 4.170 0.008 0.000 0.291 147 I C -0.388 175.774 176.117 0.075 0.000 1.014 147 I CA -0.704 60.631 61.300 0.059 0.000 1.093 147 I CB 1.886 39.904 38.000 0.029 0.000 1.267 147 I HN 0.406 nan 8.210 nan 0.000 0.431 148 M N 4.739 124.386 119.600 0.079 0.000 2.363 148 M HA 0.376 4.861 4.480 0.008 0.000 0.343 148 M C -0.064 176.286 176.300 0.083 0.000 1.165 148 M CA -0.507 54.839 55.300 0.077 0.000 1.046 148 M CB 1.263 33.900 32.600 0.061 0.000 1.648 148 M HN 0.376 nan 8.290 nan 0.000 0.452 149 T N 1.358 115.966 114.554 0.090 0.000 2.853 149 T HA 0.340 4.695 4.350 0.008 0.000 0.317 149 T C 0.485 175.213 174.700 0.047 0.000 1.059 149 T CA -0.216 61.945 62.100 0.102 0.000 0.954 149 T CB 0.891 69.851 68.868 0.153 0.000 0.994 149 T HN 0.673 nan 8.240 nan 0.000 0.479 150 S N 2.487 118.199 115.700 0.021 0.000 2.495 150 S HA 0.826 5.301 4.470 0.008 0.000 0.273 150 S C 0.146 174.730 174.600 -0.026 0.000 1.156 150 S CA -0.467 57.706 58.200 -0.046 0.000 1.032 150 S CB 0.534 63.703 63.200 -0.051 0.000 1.160 150 S HN 0.878 nan 8.310 nan 0.000 0.489 151 S N -1.042 114.633 115.700 -0.042 0.000 2.565 151 S HA 0.678 5.153 4.470 0.008 0.000 0.269 151 S C 0.447 175.079 174.600 0.053 0.000 1.153 151 S CA -0.204 58.025 58.200 0.048 0.000 0.835 151 S CB 0.836 64.098 63.200 0.104 0.000 1.122 151 S HN 0.979 nan 8.310 nan 0.000 0.462 152 A N 1.884 124.790 122.820 0.143 0.000 1.940 152 A HA -0.044 4.281 4.320 0.008 0.000 0.219 152 A C 2.340 180.061 177.584 0.229 0.000 1.176 152 A CA 2.415 54.588 52.037 0.227 0.000 0.631 152 A CB -1.571 17.630 19.000 0.333 0.000 0.814 152 A HN 1.692 nan 8.150 nan 0.000 0.446 153 S N -0.469 115.357 115.700 0.210 0.000 2.399 153 S HA 0.015 4.490 4.470 0.008 0.000 0.231 153 S C 1.997 176.667 174.600 0.117 0.000 1.022 153 S CA 1.377 59.700 58.200 0.206 0.000 0.983 153 S CB -1.049 62.315 63.200 0.274 0.000 0.803 153 S HN 0.658 nan 8.310 nan 0.000 0.480 154 G N 1.980 110.795 108.800 0.025 0.000 2.404 154 G HA2 -0.026 3.939 3.960 0.008 0.000 0.215 154 G HA3 -0.026 3.939 3.960 0.008 0.000 0.215 154 G C 1.420 176.274 174.900 -0.076 0.000 1.174 154 G CA 0.918 45.989 45.100 -0.049 0.000 0.780 154 G HN 0.575 nan 8.290 nan 0.000 0.537 155 I N -1.118 119.343 120.570 -0.182 0.000 2.286 155 I HA -0.108 4.067 4.170 0.008 0.000 0.248 155 I C 2.077 177.920 176.117 -0.458 0.000 1.115 155 I CA 1.107 62.155 61.300 -0.419 0.000 1.392 155 I CB -0.092 37.472 38.000 -0.727 0.000 1.065 155 I HN 0.222 nan 8.210 nan 0.000 0.418 156 Y N 0.029 120.348 120.300 0.032 0.000 2.430 156 Y HA 0.452 5.007 4.550 0.008 0.000 0.254 156 Y C 1.216 177.151 175.900 0.059 0.000 1.088 156 Y CA 0.105 58.229 58.100 0.040 0.000 1.267 156 Y CB 0.511 38.991 38.460 0.033 0.000 1.204 156 Y HN 0.117 nan 8.280 nan 0.000 0.515 157 G N 1.732 110.641 108.800 0.182 0.000 2.705 157 G HA2 -0.121 3.844 3.960 0.008 0.000 0.686 157 G HA3 -0.121 3.844 3.960 0.008 0.000 0.686 157 G C -1.376 173.629 174.900 0.176 0.000 1.285 157 G CA -0.552 44.638 45.100 0.151 0.000 0.800 157 G HN 0.303 nan 8.290 nan 0.000 0.611 158 N N -0.913 117.883 118.700 0.160 0.000 2.452 158 N HA 0.529 5.274 4.740 0.008 0.000 0.277 158 N C -0.594 175.030 175.510 0.190 0.000 1.078 158 N CA -0.676 52.482 53.050 0.180 0.000 0.947 158 N CB 1.167 39.760 38.487 0.177 0.000 1.655 158 N HN 0.741 nan 8.380 nan 0.000 0.490 159 F N 3.167 123.164 119.950 0.078 0.000 2.623 159 F HA 0.234 4.765 4.527 0.007 0.000 0.386 159 F C 1.721 177.573 175.800 0.086 0.000 1.068 159 F CA 2.231 60.277 58.000 0.077 0.000 1.265 159 F CB 0.280 39.315 39.000 0.060 0.000 1.026 159 F HN 0.783 nan 8.300 nan 0.000 0.568 160 G N 4.189 112.970 108.800 -0.033 0.000 2.143 160 G HA2 -0.302 3.663 3.960 0.008 0.000 0.249 160 G HA3 -0.302 3.663 3.960 0.008 0.000 0.249 160 G C 0.285 175.252 174.900 0.111 0.000 0.981 160 G CA 0.361 45.522 45.100 0.103 0.000 0.665 160 G HN 0.670 nan 8.290 nan 0.000 0.528 161 Q N -1.145 118.725 119.800 0.115 0.000 2.088 161 Q HA 0.578 4.923 4.340 0.008 0.000 0.270 161 Q C 1.882 178.001 176.000 0.198 0.000 0.854 161 Q CA 0.320 56.212 55.803 0.149 0.000 1.104 161 Q CB 0.883 29.707 28.738 0.144 0.000 1.251 161 Q HN 0.580 nan 8.270 nan 0.000 0.436 162 A N 1.645 124.597 122.820 0.219 0.000 1.902 162 A HA -0.266 4.059 4.320 0.008 0.000 0.217 162 A C 1.873 179.658 177.584 0.334 0.000 1.181 162 A CA 2.219 54.429 52.037 0.287 0.000 0.623 162 A CB -0.422 18.833 19.000 0.424 0.000 0.818 162 A HN 0.572 nan 8.150 nan 0.000 0.443 163 N N -0.965 117.931 118.700 0.327 0.000 2.025 163 N HA -0.260 4.485 4.740 0.008 0.000 0.194 163 N C 1.643 177.097 175.510 -0.093 0.000 1.044 163 N CA 2.093 55.201 53.050 0.097 0.000 0.851 163 N CB -1.025 37.556 38.487 0.158 0.000 1.036 163 N HN 0.522 nan 8.380 nan 0.000 0.422 164 Y N 1.313 121.529 120.300 -0.140 0.000 2.165 164 Y HA -0.202 4.354 4.550 0.010 0.000 0.286 164 Y C 2.766 178.525 175.900 -0.235 0.000 1.155 164 Y CA 2.269 60.220 58.100 -0.248 0.000 1.164 164 Y CB -0.566 37.814 38.460 -0.134 0.000 0.978 164 Y HN 0.333 nan 8.280 nan 0.000 0.513 165 S N -0.103 115.605 115.700 0.014 0.000 2.414 165 S HA -0.070 4.405 4.470 0.008 0.000 0.227 165 S C 2.204 176.755 174.600 -0.081 0.000 1.022 165 S CA 0.659 58.839 58.200 -0.034 0.000 0.958 165 S CB -0.833 62.426 63.200 0.099 0.000 0.797 165 S HN 0.495 nan 8.310 nan 0.000 0.493 166 A N 2.336 125.139 122.820 -0.028 0.000 1.865 166 A HA 0.224 4.549 4.320 0.008 0.000 0.217 166 A C 2.611 180.119 177.584 -0.126 0.000 1.191 166 A CA 2.021 54.072 52.037 0.024 0.000 0.623 166 A CB -1.656 17.460 19.000 0.193 0.000 0.826 166 A HN 0.956 nan 8.150 nan 0.000 0.444 167 A N -0.698 121.845 122.820 -0.462 0.000 1.902 167 A HA -0.141 4.184 4.320 0.008 0.000 0.217 167 A C 2.082 179.411 177.584 -0.425 0.000 1.181 167 A CA 1.882 53.520 52.037 -0.666 0.000 0.623 167 A CB -0.362 17.990 19.000 -1.080 0.000 0.818 167 A HN 0.341 nan 8.150 nan 0.000 0.443 168 K N -0.763 119.339 120.400 -0.497 0.000 2.097 168 K HA -0.040 4.285 4.320 0.008 0.000 0.206 168 K C 1.760 178.238 176.600 -0.202 0.000 1.049 168 K CA 0.936 56.985 56.287 -0.397 0.000 0.933 168 K CB -0.676 31.506 32.500 -0.529 0.000 0.717 168 K HN 0.422 nan 8.250 nan 0.000 0.442 169 L N 0.469 121.604 121.223 -0.147 0.000 2.240 169 L HA 0.043 4.388 4.340 0.008 0.000 0.211 169 L C 2.082 178.930 176.870 -0.035 0.000 1.106 169 L CA 1.340 56.139 54.840 -0.067 0.000 0.793 169 L CB -0.827 41.219 42.059 -0.022 0.000 0.927 169 L HN 0.212 nan 8.230 nan 0.000 0.446 170 G N -0.407 108.365 108.800 -0.047 0.000 2.469 170 G HA2 -0.281 3.684 3.960 0.008 0.000 0.219 170 G HA3 -0.281 3.684 3.960 0.008 0.000 0.219 170 G C 1.621 176.507 174.900 -0.024 0.000 1.150 170 G CA 1.142 46.230 45.100 -0.019 0.000 0.763 170 G HN 0.390 nan 8.290 nan 0.000 0.561 171 L N -0.394 120.800 121.223 -0.048 0.000 2.043 171 L HA -0.108 4.237 4.340 0.008 0.000 0.212 171 L C 2.719 179.587 176.870 -0.004 0.000 1.075 171 L CA 0.822 55.649 54.840 -0.021 0.000 0.752 171 L CB -0.426 41.614 42.059 -0.032 0.000 0.891 171 L HN 0.268 nan 8.230 nan 0.000 0.432 172 L N 0.132 121.347 121.223 -0.014 0.000 2.046 172 L HA -0.068 4.277 4.340 0.008 0.000 0.208 172 L C 2.355 179.236 176.870 0.018 0.000 1.077 172 L CA 2.112 56.952 54.840 -0.001 0.000 0.747 172 L CB -1.132 40.918 42.059 -0.015 0.000 0.896 172 L HN 0.131 nan 8.230 nan 0.000 0.432 173 G N -0.253 108.559 108.800 0.020 0.000 2.440 173 G HA2 -0.306 3.659 3.960 0.008 0.000 0.218 173 G HA3 -0.306 3.659 3.960 0.008 0.000 0.218 173 G C 1.574 176.481 174.900 0.010 0.000 1.154 173 G CA 1.042 46.157 45.100 0.024 0.000 0.767 173 G HN 0.428 nan 8.290 nan 0.000 0.552 174 L N 1.464 122.689 121.223 0.004 0.000 2.017 174 L HA 0.144 4.489 4.340 0.008 0.000 0.208 174 L C 3.041 179.918 176.870 0.011 0.000 1.073 174 L CA 2.258 57.097 54.840 -0.000 0.000 0.745 174 L CB -0.912 41.156 42.059 0.015 0.000 0.894 174 L HN 0.236 nan 8.230 nan 0.000 0.432 175 A N -0.380 122.456 122.820 0.027 0.000 1.933 175 A HA -0.224 4.101 4.320 0.008 0.000 0.218 175 A C 2.065 179.673 177.584 0.041 0.000 1.175 175 A CA 1.801 53.863 52.037 0.043 0.000 0.628 175 A CB -0.833 18.193 19.000 0.044 0.000 0.814 175 A HN 0.626 nan 8.150 nan 0.000 0.444 176 N N 0.388 119.108 118.700 0.033 0.000 2.104 176 N HA -0.104 4.641 4.740 0.008 0.000 0.190 176 N C 1.895 177.425 175.510 0.034 0.000 1.024 176 N CA 1.723 54.796 53.050 0.038 0.000 0.853 176 N CB -0.444 38.072 38.487 0.048 0.000 1.008 176 N HN 0.459 nan 8.380 nan 0.000 0.424 177 S N 0.766 116.476 115.700 0.018 0.000 2.395 177 S HA 0.151 4.626 4.470 0.008 0.000 0.225 177 S C 2.115 176.721 174.600 0.010 0.000 1.027 177 S CA 0.189 58.391 58.200 0.004 0.000 0.965 177 S CB -0.022 63.163 63.200 -0.026 0.000 0.812 177 S HN 0.216 nan 8.310 nan 0.000 0.482 178 L N 1.390 122.617 121.223 0.006 0.000 2.042 178 L HA -0.166 4.178 4.340 0.008 0.000 0.210 178 L C 2.811 179.810 176.870 0.214 0.000 1.076 178 L CA 1.235 56.109 54.840 0.056 0.000 0.749 178 L CB -0.750 41.352 42.059 0.072 0.000 0.893 178 L HN 0.328 nan 8.230 nan 0.000 0.432 179 A N 0.458 123.364 122.820 0.142 0.000 1.908 179 A HA -0.211 4.114 4.320 0.008 0.000 0.218 179 A C 2.182 179.841 177.584 0.124 0.000 1.181 179 A CA 1.741 53.855 52.037 0.128 0.000 0.627 179 A CB -0.660 18.383 19.000 0.071 0.000 0.818 179 A HN 0.381 nan 8.150 nan 0.000 0.445 180 I N -0.621 120.009 120.570 0.100 0.000 2.202 180 I HA -0.235 3.940 4.170 0.008 0.000 0.242 180 I C 2.444 178.639 176.117 0.130 0.000 1.091 180 I CA 1.637 62.990 61.300 0.089 0.000 1.368 180 I CB -0.508 37.527 38.000 0.059 0.000 1.058 180 I HN 0.397 nan 8.210 nan 0.000 0.410 181 E N 0.729 121.034 120.200 0.174 0.000 2.208 181 E HA -0.098 4.257 4.350 0.008 0.000 0.193 181 E C 2.246 179.084 176.600 0.395 0.000 0.988 181 E CA 0.996 57.552 56.400 0.259 0.000 0.828 181 E CB -0.175 29.662 29.700 0.227 0.000 0.763 181 E HN 0.594 nan 8.360 nan 0.000 0.478 182 G N 1.433 110.490 108.800 0.428 0.000 2.494 182 G HA2 -0.207 3.758 3.960 0.008 0.000 0.216 182 G HA3 -0.207 3.758 3.960 0.008 0.000 0.216 182 G C 1.474 176.416 174.900 0.070 0.000 1.140 182 G CA 0.089 45.308 45.100 0.199 0.000 0.801 182 G HN 0.067 nan 8.290 nan 0.000 0.536 183 R N 0.909 121.482 120.500 0.121 0.000 2.094 183 R HA -0.163 4.182 4.340 0.008 0.000 0.239 183 R C 2.683 179.019 176.300 0.060 0.000 1.137 183 R CA 2.386 58.549 56.100 0.105 0.000 0.943 183 R CB -0.452 29.897 30.300 0.082 0.000 0.850 183 R HN 0.300 nan 8.270 nan 0.000 0.433 184 K N 0.130 120.556 120.400 0.044 0.000 2.442 184 K HA -0.005 4.320 4.320 0.008 0.000 0.198 184 K C 1.701 178.295 176.600 -0.010 0.000 1.044 184 K CA 1.688 57.988 56.287 0.022 0.000 0.948 184 K CB -0.263 32.253 32.500 0.027 0.000 0.762 184 K HN 0.398 nan 8.250 nan 0.000 0.472 185 S N 0.696 116.369 115.700 -0.044 0.000 2.572 185 S HA 0.108 4.582 4.470 0.008 0.000 0.228 185 S C 0.406 174.911 174.600 -0.158 0.000 0.963 185 S CA 0.070 58.207 58.200 -0.105 0.000 0.939 185 S CB -0.103 62.997 63.200 -0.168 0.000 0.804 185 S HN 0.733 nan 8.310 nan 0.000 0.480 186 N N 1.371 119.986 118.700 -0.142 0.000 2.735 186 N HA -0.183 4.562 4.740 0.008 0.000 0.248 186 N C -0.909 174.291 175.510 -0.518 0.000 1.083 186 N CA 0.439 53.321 53.050 -0.281 0.000 0.703 186 N CB -1.842 36.518 38.487 -0.211 0.000 1.005 186 N HN 0.510 nan 8.380 nan 0.000 0.550 187 I N 1.212 121.560 120.570 -0.370 0.000 2.330 187 I HA 0.239 4.414 4.170 0.008 0.000 0.289 187 I C 0.340 176.390 176.117 -0.112 0.000 1.001 187 I CA -0.605 60.462 61.300 -0.389 0.000 1.193 187 I CB 0.913 38.628 38.000 -0.476 0.000 1.345 187 I HN 0.159 nan 8.210 nan 0.000 0.461 188 H N 4.449 123.412 119.070 -0.178 0.000 2.472 188 H HA 0.491 5.051 4.556 0.008 0.000 0.338 188 H C -0.996 174.317 175.328 -0.026 0.000 1.133 188 H CA -0.824 55.170 56.048 -0.090 0.000 1.216 188 H CB 2.477 32.161 29.762 -0.129 0.000 1.497 188 H HN 0.521 nan 8.280 nan 0.000 0.500 189 C N 4.012 123.408 119.300 0.160 0.000 2.431 189 C HA 0.449 4.914 4.460 0.008 0.000 0.321 189 C C -1.040 174.010 174.990 0.099 0.000 1.202 189 C CA -0.473 58.623 59.018 0.129 0.000 1.398 189 C CB -0.181 27.656 27.740 0.161 0.000 2.047 189 C HN 0.842 nan 8.230 nan 0.000 0.465 190 N N 2.577 121.335 118.700 0.097 0.000 2.455 190 N HA 0.589 5.334 4.740 0.008 0.000 0.278 190 N C -1.328 174.253 175.510 0.119 0.000 1.291 190 N CA -0.340 52.785 53.050 0.125 0.000 0.780 190 N CB 2.573 41.165 38.487 0.175 0.000 1.520 190 N HN 0.632 nan 8.380 nan 0.000 0.486 191 T N 1.012 115.648 114.554 0.136 0.000 2.861 191 T HA 0.634 4.988 4.350 0.008 0.000 0.287 191 T C 0.026 174.820 174.700 0.155 0.000 1.003 191 T CA -0.588 61.571 62.100 0.099 0.000 0.977 191 T CB 1.157 70.044 68.868 0.030 0.000 0.996 191 T HN 0.468 nan 8.240 nan 0.000 0.448 192 I N -0.715 119.935 120.570 0.134 0.000 2.740 192 I HA 0.962 5.137 4.170 0.008 0.000 0.303 192 I C -0.649 175.541 176.117 0.121 0.000 1.044 192 I CA -1.522 59.874 61.300 0.160 0.000 1.064 192 I CB 2.060 40.151 38.000 0.150 0.000 1.249 192 I HN 0.656 nan 8.210 nan 0.000 0.433 193 A N 5.556 128.457 122.820 0.134 0.000 2.709 193 A HA 0.714 5.039 4.320 0.008 0.000 0.332 193 A C -2.747 174.941 177.584 0.172 0.000 1.241 193 A CA -1.407 50.706 52.037 0.127 0.000 0.782 193 A CB -0.029 19.027 19.000 0.094 0.000 1.109 193 A HN 0.609 nan 8.150 nan 0.000 0.472 194 P HA 0.355 nan 4.420 nan 0.000 0.278 194 P C -1.052 176.354 177.300 0.178 0.000 1.266 194 P CA -0.565 62.650 63.100 0.191 0.000 0.807 194 P CB 1.162 32.984 31.700 0.204 0.000 1.094 195 N N -0.251 118.552 118.700 0.173 0.000 2.519 195 N HA 0.551 5.296 4.740 0.008 0.000 0.286 195 N C -1.354 174.228 175.510 0.121 0.000 1.079 195 N CA -0.316 52.821 53.050 0.144 0.000 0.878 195 N CB 2.291 40.868 38.487 0.151 0.000 1.375 195 N HN 0.509 nan 8.380 nan 0.000 0.514 196 A N 0.757 123.623 122.820 0.078 0.000 2.547 196 A HA 0.733 5.057 4.320 0.008 0.000 0.297 196 A C -0.083 177.502 177.584 0.001 0.000 1.056 196 A CA -0.749 51.308 52.037 0.034 0.000 0.688 196 A CB 1.265 20.272 19.000 0.012 0.000 1.282 196 A HN 0.485 nan 8.150 nan 0.000 0.400 197 G N 1.116 109.903 108.800 -0.023 0.000 2.334 197 G HA2 0.539 4.504 3.960 0.008 0.000 0.261 197 G HA3 0.539 4.504 3.960 0.008 0.000 0.261 197 G C 0.271 175.134 174.900 -0.063 0.000 1.257 197 G CA 0.830 45.905 45.100 -0.042 0.000 0.935 197 G HN 1.905 nan 8.290 nan 0.000 0.480 198 S N 1.091 116.745 115.700 -0.075 0.000 2.727 198 S HA 0.407 4.882 4.470 0.008 0.000 0.278 198 S C 1.216 175.730 174.600 -0.144 0.000 1.186 198 S CA -0.478 57.666 58.200 -0.094 0.000 0.836 198 S CB 1.201 64.355 63.200 -0.077 0.000 1.186 198 S HN 0.830 nan 8.310 nan 0.000 0.499 199 R N 0.033 120.429 120.500 -0.173 0.000 2.152 199 R HA 0.062 4.407 4.340 0.008 0.000 0.232 199 R C 1.985 177.949 176.300 -0.560 0.000 1.117 199 R CA 1.441 57.358 56.100 -0.304 0.000 0.981 199 R CB -0.558 29.601 30.300 -0.236 0.000 0.870 199 R HN 0.675 nan 8.270 nan 0.000 0.451 200 M N 1.739 121.118 119.600 -0.367 0.000 2.200 200 M HA -0.090 4.395 4.480 0.008 0.000 0.265 200 M C 1.455 177.612 176.300 -0.238 0.000 1.066 200 M CA 2.185 57.294 55.300 -0.318 0.000 1.127 200 M CB 0.149 32.723 32.600 -0.044 0.000 1.379 200 M HN 0.396 nan 8.290 nan 0.000 0.420 201 T N -2.915 111.542 114.554 -0.163 0.000 3.065 201 T HA 0.073 4.428 4.350 0.008 0.000 0.252 201 T C 1.474 176.111 174.700 -0.105 0.000 1.099 201 T CA 0.067 62.109 62.100 -0.097 0.000 1.063 201 T CB -0.168 68.673 68.868 -0.046 0.000 0.948 201 T HN 0.446 nan 8.240 nan 0.000 0.506 202 Q N 1.513 121.220 119.800 -0.156 0.000 2.197 202 Q HA -0.148 4.197 4.340 0.008 0.000 0.207 202 Q C 2.485 178.430 176.000 -0.092 0.000 0.984 202 Q CA 2.091 57.818 55.803 -0.126 0.000 0.869 202 Q CB -0.539 28.103 28.738 -0.160 0.000 0.906 202 Q HN 0.843 nan 8.270 nan 0.000 0.426 203 T N -1.714 112.779 114.554 -0.102 0.000 2.867 203 T HA -0.084 4.271 4.350 0.008 0.000 0.268 203 T C 1.855 176.545 174.700 -0.017 0.000 1.057 203 T CA 1.322 63.399 62.100 -0.038 0.000 1.136 203 T CB -0.313 68.557 68.868 0.004 0.000 0.874 203 T HN 0.286 nan 8.240 nan 0.000 0.466 204 V N -2.532 117.368 119.914 -0.024 0.000 3.644 204 V HA 0.479 4.604 4.120 0.008 0.000 0.267 204 V C 0.642 176.730 176.094 -0.011 0.000 1.277 204 V CA -0.390 61.905 62.300 -0.009 0.000 1.096 204 V CB -0.644 31.179 31.823 -0.001 0.000 0.828 204 V HN 0.364 nan 8.190 nan 0.000 0.446 205 M N 1.556 121.144 119.600 -0.020 0.000 2.436 205 M HA 0.604 5.089 4.480 0.008 0.000 0.331 205 M C -2.740 173.549 176.300 -0.018 0.000 1.135 205 M CA -1.749 53.542 55.300 -0.015 0.000 0.987 205 M CB 1.787 34.378 32.600 -0.014 0.000 1.687 205 M HN -0.098 nan 8.290 nan 0.000 0.445 206 P HA 0.182 nan 4.420 nan 0.000 0.269 206 P C 0.679 177.971 177.300 -0.014 0.000 1.215 206 P CA 0.074 63.167 63.100 -0.012 0.000 0.780 206 P CB 0.378 32.073 31.700 -0.009 0.000 0.898 207 E N 2.229 122.420 120.200 -0.015 0.000 2.097 207 E HA -0.270 4.085 4.350 0.008 0.000 0.196 207 E C 1.330 177.922 176.600 -0.013 0.000 1.000 207 E CA 2.039 58.428 56.400 -0.017 0.000 0.804 207 E CB -1.486 28.204 29.700 -0.016 0.000 0.740 207 E HN 0.739 nan 8.360 nan 0.000 0.454 208 D N 0.278 120.674 120.400 -0.007 0.000 2.144 208 D HA -0.128 4.517 4.640 0.008 0.000 0.199 208 D C 2.020 178.322 176.300 0.003 0.000 0.984 208 D CA 1.423 55.422 54.000 -0.002 0.000 0.834 208 D CB -0.613 40.187 40.800 0.001 0.000 0.955 208 D HN 0.424 nan 8.370 nan 0.000 0.465 209 L N 0.897 122.121 121.223 0.002 0.000 2.044 209 L HA -0.070 4.275 4.340 0.008 0.000 0.205 209 L C 2.449 179.322 176.870 0.005 0.000 1.075 209 L CA 1.078 55.923 54.840 0.009 0.000 0.747 209 L CB -0.567 41.496 42.059 0.006 0.000 0.903 209 L HN -0.104 nan 8.230 nan 0.000 0.435 210 V N 0.580 120.488 119.914 -0.010 0.000 2.278 210 V HA -0.374 3.750 4.120 0.008 0.000 0.251 210 V C 3.034 179.111 176.094 -0.029 0.000 1.062 210 V CA 2.502 64.787 62.300 -0.024 0.000 1.038 210 V CB -1.598 30.203 31.823 -0.038 0.000 0.646 210 V HN 0.707 nan 8.190 nan 0.000 0.447 211 E N -0.435 119.752 120.200 -0.022 0.000 2.106 211 E HA -0.138 4.216 4.350 0.008 0.000 0.192 211 E C 2.157 178.748 176.600 -0.014 0.000 0.984 211 E CA 1.736 58.121 56.400 -0.024 0.000 0.806 211 E CB -0.767 28.925 29.700 -0.013 0.000 0.750 211 E HN 0.743 nan 8.360 nan 0.000 0.458 212 A N -0.191 122.639 122.820 0.017 0.000 1.930 212 A HA 0.303 4.628 4.320 0.008 0.000 0.215 212 A C 1.724 179.376 177.584 0.113 0.000 1.176 212 A CA 0.538 52.616 52.037 0.069 0.000 0.632 212 A CB 0.032 19.076 19.000 0.073 0.000 0.819 212 A HN 0.414 nan 8.150 nan 0.000 0.445 213 L N 1.960 123.222 121.223 0.064 0.000 2.384 213 L HA 0.078 4.423 4.340 0.008 0.000 0.258 213 L C -0.386 176.446 176.870 -0.062 0.000 1.266 213 L CA -0.236 54.654 54.840 0.084 0.000 1.162 213 L CB -0.132 41.970 42.059 0.071 0.000 1.375 213 L HN 0.293 nan 8.230 nan 0.000 0.420 214 K N 3.107 123.304 120.400 -0.337 0.000 2.350 214 K HA 0.132 4.457 4.320 0.008 0.000 0.279 214 K C -1.374 174.979 176.600 -0.412 0.000 1.027 214 K CA -1.565 54.382 56.287 -0.568 0.000 0.969 214 K CB 0.723 32.595 32.500 -1.047 0.000 0.954 214 K HN 0.128 nan 8.250 nan 0.000 0.474 215 P HA -0.167 nan 4.420 nan 0.000 0.221 215 P C 0.269 177.521 177.300 -0.079 0.000 1.145 215 P CA 1.277 64.307 63.100 -0.117 0.000 0.795 215 P CB 0.300 31.916 31.700 -0.140 0.000 0.775 216 E N -1.350 118.739 120.200 -0.186 0.000 2.401 216 E HA -0.148 4.207 4.350 0.008 0.000 0.199 216 E C 1.223 177.880 176.600 0.095 0.000 1.023 216 E CA 0.862 57.216 56.400 -0.077 0.000 0.859 216 E CB -0.806 28.822 29.700 -0.119 0.000 0.780 216 E HN 0.412 nan 8.360 nan 0.000 0.523 217 Y N -1.388 118.945 120.300 0.054 0.000 2.511 217 Y HA 0.086 4.641 4.550 0.009 0.000 0.279 217 Y C 1.758 177.702 175.900 0.073 0.000 1.157 217 Y CA -0.252 57.883 58.100 0.057 0.000 1.300 217 Y CB -0.071 38.427 38.460 0.064 0.000 1.052 217 Y HN -0.062 nan 8.280 nan 0.000 0.529 218 V N -1.087 118.968 119.914 0.234 0.000 2.795 218 V HA 0.020 4.145 4.120 0.008 0.000 0.243 218 V C 2.459 178.663 176.094 0.183 0.000 1.069 218 V CA 0.990 63.421 62.300 0.219 0.000 1.089 218 V CB -0.917 31.072 31.823 0.277 0.000 0.756 218 V HN 0.266 nan 8.190 nan 0.000 0.471 219 A N 1.242 124.200 122.820 0.229 0.000 1.903 219 A HA -0.202 4.123 4.320 0.008 0.000 0.219 219 A C 0.458 178.010 177.584 -0.054 0.000 1.191 219 A CA 2.558 54.672 52.037 0.128 0.000 0.638 219 A CB -2.004 17.081 19.000 0.141 0.000 0.823 219 A HN 0.530 nan 8.150 nan 0.000 0.451 220 P HA -0.141 nan 4.420 nan 0.000 0.216 220 P C 1.614 178.909 177.300 -0.009 0.000 1.150 220 P CA 0.952 64.041 63.100 -0.018 0.000 0.837 220 P CB -0.085 31.618 31.700 0.004 0.000 0.786 221 L N -0.458 120.752 121.223 -0.022 0.000 1.994 221 L HA -0.127 4.218 4.340 0.008 0.000 0.208 221 L C 2.188 179.014 176.870 -0.072 0.000 1.071 221 L CA 1.848 56.666 54.840 -0.038 0.000 0.745 221 L CB -1.254 40.759 42.059 -0.078 0.000 0.892 221 L HN -0.198 nan 8.230 nan 0.000 0.431 222 V N -0.442 119.367 119.914 -0.176 0.000 2.287 222 V HA -0.319 3.806 4.120 0.008 0.000 0.248 222 V C 2.588 178.575 176.094 -0.179 0.000 1.053 222 V CA 1.929 64.064 62.300 -0.275 0.000 1.027 222 V CB -0.692 30.714 31.823 -0.694 0.000 0.646 222 V HN 0.386 nan 8.190 nan 0.000 0.447 223 L N -0.871 120.195 121.223 -0.261 0.000 2.046 223 L HA -0.175 4.170 4.340 0.008 0.000 0.208 223 L C 2.215 179.271 176.870 0.310 0.000 1.077 223 L CA 2.109 56.850 54.840 -0.165 0.000 0.747 223 L CB -0.805 41.106 42.059 -0.246 0.000 0.896 223 L HN 0.563 nan 8.230 nan 0.000 0.432 224 W N 0.078 121.390 121.300 0.019 0.000 2.354 224 W HA -0.245 4.420 4.660 0.008 0.000 0.315 224 W C 2.013 178.574 176.519 0.069 0.000 1.206 224 W CA 1.258 58.617 57.345 0.022 0.000 1.290 224 W CB -0.185 29.220 29.460 -0.091 0.000 1.152 224 W HN 0.092 nan 8.180 nan 0.000 0.489 225 L N 0.667 121.744 121.223 -0.244 0.000 2.265 225 L HA -0.228 4.117 4.340 0.008 0.000 0.215 225 L C 2.038 178.823 176.870 -0.141 0.000 1.117 225 L CA 0.880 55.509 54.840 -0.352 0.000 0.782 225 L CB -0.610 41.316 42.059 -0.222 0.000 0.914 225 L HN 0.048 nan 8.230 nan 0.000 0.441 226 C N -1.929 117.414 119.300 0.072 0.000 2.855 226 C HA 0.131 4.596 4.460 0.008 0.000 0.279 226 C C 1.130 176.365 174.990 0.408 0.000 1.270 226 C CA -0.673 58.489 59.018 0.240 0.000 1.702 226 C CB -1.425 26.551 27.740 0.394 0.000 1.949 226 C HN 0.313 nan 8.230 nan 0.000 0.618 227 H N 1.783 120.942 119.070 0.149 0.000 2.511 227 H HA 0.085 4.645 4.556 0.008 0.000 0.346 227 H C 1.196 176.495 175.328 -0.048 0.000 1.128 227 H CA 0.572 56.621 56.048 0.002 0.000 1.342 227 H CB 0.967 30.702 29.762 -0.045 0.000 1.470 227 H HN 0.528 nan 8.280 nan 0.000 0.546 228 E N 1.351 121.241 120.200 -0.518 0.000 2.160 228 E HA -0.193 4.162 4.350 0.008 0.000 0.195 228 E C 1.421 178.015 176.600 -0.010 0.000 0.991 228 E CA 1.630 57.952 56.400 -0.131 0.000 0.810 228 E CB -0.019 29.565 29.700 -0.193 0.000 0.742 228 E HN 0.497 nan 8.360 nan 0.000 0.466 229 S N -0.103 115.705 115.700 0.179 0.000 2.562 229 S HA 0.018 4.493 4.470 0.008 0.000 0.221 229 S C 0.955 175.611 174.600 0.094 0.000 0.975 229 S CA -0.087 58.254 58.200 0.235 0.000 0.918 229 S CB -0.392 63.042 63.200 0.391 0.000 0.772 229 S HN 0.425 nan 8.310 nan 0.000 0.531 230 C N 2.380 121.569 119.300 -0.184 0.000 2.585 230 C HA 0.371 4.836 4.460 0.008 0.000 0.406 230 C C 1.330 176.226 174.990 -0.157 0.000 1.312 230 C CA -0.266 58.410 59.018 -0.570 0.000 1.924 230 C CB -0.136 26.957 27.740 -1.079 0.000 2.578 230 C HN 0.651 nan 8.230 nan 0.000 0.580 231 E N 1.210 121.337 120.200 -0.123 0.000 2.489 231 E HA 0.038 4.393 4.350 0.008 0.000 0.204 231 E C 0.048 176.488 176.600 -0.267 0.000 1.006 231 E CA -0.053 56.296 56.400 -0.085 0.000 0.936 231 E CB 0.307 30.004 29.700 -0.005 0.000 1.002 231 E HN 0.703 nan 8.360 nan 0.000 0.488 232 E N 2.032 122.100 120.200 -0.221 0.000 2.376 232 E HA 0.054 4.409 4.350 0.008 0.000 0.266 232 E C -0.774 175.669 176.600 -0.261 0.000 1.009 232 E CA 0.168 56.477 56.400 -0.151 0.000 0.902 232 E CB 0.335 30.008 29.700 -0.046 0.000 0.972 232 E HN -0.066 nan 8.360 nan 0.000 0.439 233 N N 2.436 121.013 118.700 -0.205 0.000 2.369 233 N HA 0.426 5.171 4.740 0.008 0.000 0.287 233 N C -0.437 175.042 175.510 -0.052 0.000 1.067 233 N CA 0.322 53.257 53.050 -0.191 0.000 0.888 233 N CB 1.683 39.954 38.487 -0.361 0.000 1.616 233 N HN 0.582 nan 8.380 nan 0.000 0.482 234 G N 1.177 109.980 108.800 0.004 0.000 2.147 234 G HA2 -0.141 3.824 3.960 0.008 0.000 0.244 234 G HA3 -0.141 3.824 3.960 0.008 0.000 0.244 234 G C 0.415 175.299 174.900 -0.028 0.000 1.005 234 G CA 0.184 45.289 45.100 0.007 0.000 0.713 234 G HN 0.871 nan 8.290 nan 0.000 0.515 235 G N -1.050 107.745 108.800 -0.009 0.000 2.451 235 G HA2 0.726 4.691 3.960 0.008 0.000 0.303 235 G HA3 0.726 4.691 3.960 0.008 0.000 0.303 235 G C -0.599 174.102 174.900 -0.332 0.000 1.166 235 G CA -0.400 44.575 45.100 -0.209 0.000 0.884 235 G HN 1.125 nan 8.290 nan 0.000 0.514 236 L N 0.551 121.361 121.223 -0.688 0.000 2.376 236 L HA 0.776 5.121 4.340 0.008 0.000 0.275 236 L C -1.634 174.780 176.870 -0.761 0.000 0.987 236 L CA -0.949 53.593 54.840 -0.497 0.000 0.828 236 L CB 1.101 42.966 42.059 -0.324 0.000 1.249 236 L HN 0.359 nan 8.230 nan 0.000 0.409 237 F N 2.649 122.573 119.950 -0.042 0.000 2.540 237 F HA 0.545 5.076 4.527 0.008 0.000 0.317 237 F C 0.244 176.042 175.800 -0.004 0.000 1.104 237 F CA -0.601 57.372 58.000 -0.046 0.000 0.913 237 F CB 1.916 40.883 39.000 -0.054 0.000 1.170 237 F HN 0.406 nan 8.300 nan 0.000 0.450 238 E N 1.742 122.045 120.200 0.172 0.000 2.231 238 E HA 0.616 4.971 4.350 0.008 0.000 0.277 238 E C -1.318 175.415 176.600 0.222 0.000 0.999 238 E CA -0.828 55.722 56.400 0.249 0.000 0.827 238 E CB 2.780 32.716 29.700 0.394 0.000 1.101 238 E HN 0.407 nan 8.360 nan 0.000 0.393 239 V N 1.429 121.514 119.914 0.285 0.000 2.852 239 V HA 0.790 4.915 4.120 0.008 0.000 0.300 239 V C -1.045 175.225 176.094 0.294 0.000 1.205 239 V CA 0.046 62.485 62.300 0.232 0.000 0.940 239 V CB 1.650 33.551 31.823 0.131 0.000 1.047 239 V HN 0.796 nan 8.190 nan 0.000 0.429 240 G N 3.731 112.735 108.800 0.341 0.000 2.411 240 G HA2 0.666 4.631 3.960 0.008 0.000 0.295 240 G HA3 0.666 4.631 3.960 0.008 0.000 0.295 240 G C 0.255 175.335 174.900 0.300 0.000 1.542 240 G CA 0.358 45.638 45.100 0.301 0.000 0.814 240 G HN 2.180 nan 8.290 nan 0.000 0.557 241 A N -1.228 121.780 122.820 0.312 0.000 3.721 241 A HA 0.296 4.621 4.320 0.008 0.000 0.270 241 A C 2.478 180.007 177.584 -0.090 0.000 1.036 241 A CA 2.801 54.959 52.037 0.201 0.000 1.102 241 A CB -1.428 17.649 19.000 0.129 0.000 1.100 241 A HN 3.109 nan 8.150 nan 0.000 0.887 242 G N -4.134 104.660 108.800 -0.011 0.000 2.227 242 G HA2 -0.066 3.899 3.960 0.008 0.000 0.168 242 G HA3 -0.066 3.899 3.960 0.008 0.000 0.168 242 G C -0.137 174.804 174.900 0.070 0.000 1.006 242 G CA 0.459 45.495 45.100 -0.106 0.000 0.684 242 G HN 2.030 nan 8.290 nan 0.000 0.489 243 W N 1.044 122.326 121.300 -0.030 0.000 2.570 243 W HA 0.794 5.459 4.660 0.008 0.000 0.337 243 W C -0.602 175.937 176.519 0.034 0.000 1.067 243 W CA -1.107 56.236 57.345 -0.004 0.000 1.229 243 W CB 0.899 30.361 29.460 0.003 0.000 1.355 243 W HN 0.097 nan 8.180 nan 0.000 0.555 244 I N 4.979 124.937 120.570 -1.020 0.000 2.619 244 I HA 0.704 4.879 4.170 0.008 0.000 0.292 244 I C 0.284 175.394 176.117 -1.678 0.000 1.100 244 I CA -0.866 59.802 61.300 -1.052 0.000 1.043 244 I CB 1.983 39.710 38.000 -0.454 0.000 1.239 244 I HN 0.615 nan 8.210 nan 0.000 0.420 245 G N 3.525 111.488 108.800 -1.395 0.000 2.680 245 G HA2 0.646 4.611 3.960 0.008 0.000 0.290 245 G HA3 0.646 4.611 3.960 0.008 0.000 0.290 245 G C -1.901 172.954 174.900 -0.074 0.000 1.355 245 G CA -0.632 44.121 45.100 -0.580 0.000 0.903 245 G HN 0.511 nan 8.290 nan 0.000 0.474 246 K N -0.108 120.285 120.400 -0.011 0.000 2.259 246 K HA 0.673 4.998 4.320 0.008 0.000 0.252 246 K C -1.342 175.167 176.600 -0.151 0.000 0.936 246 K CA -0.698 55.501 56.287 -0.147 0.000 0.810 246 K CB 1.609 34.043 32.500 -0.110 0.000 1.143 246 K HN 0.205 nan 8.250 nan 0.000 0.427 247 L N 4.024 125.086 121.223 -0.269 0.000 2.334 247 L HA 0.602 4.947 4.340 0.008 0.000 0.276 247 L C -0.273 176.419 176.870 -0.296 0.000 1.014 247 L CA -0.317 54.376 54.840 -0.246 0.000 0.815 247 L CB 1.648 43.536 42.059 -0.285 0.000 1.268 247 L HN 0.727 nan 8.230 nan 0.000 0.428 248 R N 0.779 121.121 120.500 -0.263 0.000 2.764 248 R HA 0.493 4.838 4.340 0.008 0.000 0.270 248 R C -1.843 174.320 176.300 -0.228 0.000 1.014 248 R CA -0.932 55.025 56.100 -0.239 0.000 0.904 248 R CB 0.844 31.085 30.300 -0.099 0.000 1.236 248 R HN 0.410 nan 8.270 nan 0.000 0.466 249 W N 1.261 122.540 121.300 -0.035 0.000 2.238 249 W HA 0.275 4.940 4.660 0.008 0.000 0.321 249 W C 0.388 176.911 176.519 0.008 0.000 1.293 249 W CA -0.037 57.300 57.345 -0.013 0.000 1.204 249 W CB 1.027 30.485 29.460 -0.002 0.000 1.167 249 W HN 0.440 nan 8.180 nan 0.000 0.553 250 E N 2.806 123.208 120.200 0.336 0.000 2.195 250 E HA 0.445 4.800 4.350 0.008 0.000 0.271 250 E C -0.913 175.909 176.600 0.371 0.000 0.923 250 E CA -1.087 55.468 56.400 0.259 0.000 0.790 250 E CB 1.480 31.265 29.700 0.142 0.000 1.155 250 E HN 0.382 nan 8.360 nan 0.000 0.402 251 R N 1.974 122.649 120.500 0.290 0.000 2.502 251 R HA 0.213 4.558 4.340 0.008 0.000 0.300 251 R C -0.633 175.714 176.300 0.079 0.000 0.984 251 R CA -0.432 55.783 56.100 0.193 0.000 0.882 251 R CB 1.374 31.716 30.300 0.071 0.000 1.180 251 R HN 0.705 nan 8.270 nan 0.000 0.444 252 T N 1.171 115.640 114.554 -0.141 0.000 2.906 252 T HA 0.050 4.405 4.350 0.008 0.000 0.320 252 T C 1.743 176.349 174.700 -0.157 0.000 1.088 252 T CA -0.402 61.511 62.100 -0.311 0.000 1.120 252 T CB 0.561 69.052 68.868 -0.628 0.000 1.000 252 T HN 0.594 nan 8.240 nan 0.000 0.550 253 L N 2.264 123.412 121.223 -0.124 0.000 2.187 253 L HA 0.133 4.478 4.340 0.008 0.000 0.213 253 L C 2.017 178.826 176.870 -0.101 0.000 1.100 253 L CA 1.161 55.951 54.840 -0.084 0.000 0.765 253 L CB -1.634 40.388 42.059 -0.061 0.000 0.904 253 L HN 1.273 nan 8.230 nan 0.000 0.437 254 G N -0.563 108.145 108.800 -0.153 0.000 2.645 254 G HA2 -0.063 3.902 3.960 0.008 0.000 0.239 254 G HA3 -0.063 3.902 3.960 0.008 0.000 0.239 254 G C -0.520 174.320 174.900 -0.100 0.000 1.331 254 G CA -0.334 44.677 45.100 -0.148 0.000 0.890 254 G HN 0.665 nan 8.290 nan 0.000 0.572 255 A N -1.037 121.741 122.820 -0.070 0.000 2.398 255 A HA 0.735 5.060 4.320 0.008 0.000 0.301 255 A C -0.194 177.380 177.584 -0.016 0.000 1.041 255 A CA -0.426 51.589 52.037 -0.037 0.000 0.711 255 A CB 1.152 20.140 19.000 -0.021 0.000 1.240 255 A HN 1.234 nan 8.150 nan 0.000 0.420 256 I N 3.649 124.211 120.570 -0.014 0.000 2.363 256 I HA 0.140 4.315 4.170 0.008 0.000 0.292 256 I C 1.307 177.424 176.117 0.001 0.000 1.075 256 I CA -0.087 61.210 61.300 -0.005 0.000 1.333 256 I CB 1.292 39.287 38.000 -0.008 0.000 1.415 256 I HN 0.613 nan 8.210 nan 0.000 0.502 257 V N 3.150 123.072 119.914 0.012 0.000 3.565 257 V HA 0.218 4.343 4.120 0.008 0.000 0.260 257 V C 1.093 177.195 176.094 0.014 0.000 1.231 257 V CA -0.015 62.296 62.300 0.017 0.000 1.100 257 V CB -0.244 31.602 31.823 0.038 0.000 0.807 257 V HN 0.723 nan 8.190 nan 0.000 0.454 258 R N 1.339 121.850 120.500 0.018 0.000 2.357 258 R HA 0.474 4.819 4.340 0.008 0.000 0.296 258 R C -0.477 175.832 176.300 0.016 0.000 1.052 258 R CA -0.026 56.090 56.100 0.026 0.000 0.988 258 R CB 1.062 31.379 30.300 0.029 0.000 1.025 258 R HN 0.496 nan 8.270 nan 0.000 0.469 259 Q N 1.391 121.204 119.800 0.023 0.000 2.257 259 Q HA 0.138 4.483 4.340 0.008 0.000 0.262 259 Q C -0.805 175.224 176.000 0.049 0.000 0.997 259 Q CA -0.851 54.961 55.803 0.014 0.000 0.873 259 Q CB 1.865 30.582 28.738 -0.034 0.000 1.312 259 Q HN 0.591 nan 8.270 nan 0.000 0.450 260 K N 1.215 121.635 120.400 0.033 0.000 2.484 260 K HA 0.198 4.523 4.320 0.008 0.000 0.280 260 K C 1.183 177.820 176.600 0.061 0.000 1.013 260 K CA 1.585 57.894 56.287 0.037 0.000 1.029 260 K CB -1.137 31.376 32.500 0.022 0.000 0.902 260 K HN 1.533 nan 8.250 nan 0.000 0.481 261 N N 0.823 119.556 118.700 0.055 0.000 2.863 261 N HA -0.211 4.534 4.740 0.008 0.000 0.245 261 N C -0.154 175.404 175.510 0.079 0.000 1.001 261 N CA 1.726 54.807 53.050 0.052 0.000 0.901 261 N CB -2.320 36.191 38.487 0.041 0.000 1.124 261 N HN 0.917 nan 8.380 nan 0.000 0.582 262 H N 0.373 119.442 119.070 -0.002 0.000 2.538 262 H HA 0.500 5.061 4.556 0.008 0.000 0.353 262 H C -2.581 172.746 175.328 -0.003 0.000 1.109 262 H CA -1.001 55.045 56.048 -0.002 0.000 1.192 262 H CB 2.269 32.030 29.762 -0.001 0.000 1.555 262 H HN 0.416 nan 8.280 nan 0.000 0.518 263 P HA 0.031 nan 4.420 nan 0.000 0.268 263 P C 0.025 177.380 177.300 0.092 0.000 1.204 263 P CA -0.211 62.879 63.100 -0.017 0.000 0.768 263 P CB 0.957 32.606 31.700 -0.086 0.000 0.842 264 M N 3.174 122.814 119.600 0.065 0.000 2.200 264 M HA 0.157 4.642 4.480 0.008 0.000 0.355 264 M C -0.011 176.317 176.300 0.047 0.000 1.283 264 M CA 0.297 55.636 55.300 0.067 0.000 1.124 264 M CB 0.387 33.011 32.600 0.041 0.000 1.625 264 M HN 0.488 nan 8.290 nan 0.000 0.463 265 T N 2.262 116.848 114.554 0.052 0.000 2.908 265 T HA 0.565 4.920 4.350 0.008 0.000 0.290 265 T C -2.052 172.653 174.700 0.008 0.000 1.034 265 T CA -1.618 60.500 62.100 0.029 0.000 1.010 265 T CB 1.413 70.308 68.868 0.044 0.000 1.068 265 T HN 0.502 nan 8.240 nan 0.000 0.481 266 P HA -0.099 nan 4.420 nan 0.000 0.219 266 P C 0.923 178.197 177.300 -0.043 0.000 1.146 266 P CA 1.123 64.198 63.100 -0.041 0.000 0.808 266 P CB 0.221 31.887 31.700 -0.056 0.000 0.779 267 E N 0.269 120.457 120.200 -0.020 0.000 2.110 267 E HA -0.093 4.262 4.350 0.008 0.000 0.193 267 E C 2.261 178.861 176.600 -0.001 0.000 0.988 267 E CA 1.510 57.901 56.400 -0.014 0.000 0.804 267 E CB -1.017 28.683 29.700 0.000 0.000 0.745 267 E HN 0.236 nan 8.360 nan 0.000 0.458 268 A N 0.326 123.153 122.820 0.013 0.000 1.929 268 A HA -0.097 4.228 4.320 0.008 0.000 0.216 268 A C 2.403 180.011 177.584 0.040 0.000 1.176 268 A CA 1.017 53.067 52.037 0.022 0.000 0.628 268 A CB -0.520 18.494 19.000 0.023 0.000 0.816 268 A HN 0.140 nan 8.150 nan 0.000 0.444 269 V N 0.459 120.392 119.914 0.033 0.000 2.287 269 V HA -0.297 3.828 4.120 0.008 0.000 0.248 269 V C 2.530 178.670 176.094 0.077 0.000 1.053 269 V CA 2.422 64.763 62.300 0.067 0.000 1.027 269 V CB -0.697 31.129 31.823 0.004 0.000 0.646 269 V HN 0.658 nan 8.190 nan 0.000 0.447 270 K N 0.243 120.620 120.400 -0.037 0.000 2.032 270 K HA -0.199 4.126 4.320 0.008 0.000 0.209 270 K C 2.211 178.852 176.600 0.068 0.000 1.048 270 K CA 1.650 57.901 56.287 -0.059 0.000 0.927 270 K CB -0.372 32.071 32.500 -0.096 0.000 0.712 270 K HN 0.430 nan 8.250 nan 0.000 0.441 271 A N 1.328 124.180 122.820 0.053 0.000 1.978 271 A HA -0.134 4.191 4.320 0.008 0.000 0.220 271 A C 1.481 179.120 177.584 0.091 0.000 1.170 271 A CA 1.546 53.619 52.037 0.060 0.000 0.636 271 A CB -0.319 18.700 19.000 0.031 0.000 0.810 271 A HN 0.413 nan 8.150 nan 0.000 0.448 272 N N -1.569 117.205 118.700 0.124 0.000 2.235 272 N HA -0.004 4.741 4.740 0.008 0.000 0.209 272 N C 0.991 176.614 175.510 0.188 0.000 1.122 272 N CA -0.215 52.907 53.050 0.120 0.000 0.845 272 N CB -0.027 38.513 38.487 0.088 0.000 1.004 272 N HN 0.769 nan 8.380 nan 0.000 0.499 273 W N 2.095 123.382 121.300 -0.022 0.000 2.358 273 W HA -0.223 4.441 4.660 0.008 0.000 0.303 273 W C 1.714 178.217 176.519 -0.027 0.000 1.208 273 W CA 0.923 58.254 57.345 -0.023 0.000 1.274 273 W CB 0.358 29.810 29.460 -0.012 0.000 1.138 273 W HN -0.027 nan 8.180 nan 0.000 0.515 274 K N 0.297 120.714 120.400 0.029 0.000 2.057 274 K HA -0.216 4.109 4.320 0.008 0.000 0.207 274 K C 1.819 178.330 176.600 -0.149 0.000 1.049 274 K CA 1.673 57.912 56.287 -0.081 0.000 0.931 274 K CB -0.833 31.665 32.500 -0.003 0.000 0.714 274 K HN 0.258 nan 8.250 nan 0.000 0.440 275 K N 0.316 120.655 120.400 -0.101 0.000 2.026 275 K HA -0.051 4.274 4.320 0.008 0.000 0.208 275 K C 2.191 178.664 176.600 -0.211 0.000 1.048 275 K CA 1.764 57.978 56.287 -0.121 0.000 0.929 275 K CB -0.305 32.156 32.500 -0.066 0.000 0.713 275 K HN 0.200 nan 8.250 nan 0.000 0.439 276 I N 0.722 121.143 120.570 -0.248 0.000 2.194 276 I HA -0.368 3.807 4.170 0.008 0.000 0.246 276 I C 2.082 177.869 176.117 -0.549 0.000 1.093 276 I CA 1.109 62.190 61.300 -0.365 0.000 1.355 276 I CB -0.144 37.623 38.000 -0.389 0.000 1.046 276 I HN 0.300 nan 8.210 nan 0.000 0.413 277 C N -0.109 118.806 119.300 -0.643 0.000 2.697 277 C HA 0.072 4.537 4.460 0.008 0.000 0.267 277 C C 0.987 175.674 174.990 -0.506 0.000 1.278 277 C CA -0.631 58.008 59.018 -0.631 0.000 1.708 277 C CB -1.270 26.093 27.740 -0.629 0.000 1.860 277 C HN 0.355 nan 8.230 nan 0.000 0.589 278 D N 0.040 120.202 120.400 -0.397 0.000 2.338 278 D HA 0.113 4.758 4.640 0.008 0.000 0.255 278 D C 0.283 176.406 176.300 -0.296 0.000 1.237 278 D CA -0.262 53.594 54.000 -0.240 0.000 0.883 278 D CB 0.158 40.871 40.800 -0.146 0.000 1.087 278 D HN 0.352 nan 8.370 nan 0.000 0.485 279 F N 1.414 121.335 119.950 -0.048 0.000 2.797 279 F HA 0.087 4.619 4.527 0.008 0.000 0.302 279 F C 1.506 177.297 175.800 -0.014 0.000 1.130 279 F CA -0.198 57.786 58.000 -0.026 0.000 1.387 279 F CB 0.038 39.033 39.000 -0.010 0.000 1.107 279 F HN 0.344 nan 8.300 nan 0.000 0.577 280 E N 1.575 121.838 120.200 0.105 0.000 2.480 280 E HA -0.131 4.224 4.350 0.008 0.000 0.258 280 E C 0.285 176.913 176.600 0.047 0.000 0.984 280 E CA 0.187 56.627 56.400 0.067 0.000 0.930 280 E CB 0.086 29.806 29.700 0.032 0.000 0.936 280 E HN 0.222 nan 8.360 nan 0.000 0.466 281 N N 1.057 119.790 118.700 0.055 0.000 2.741 281 N HA -0.213 4.532 4.740 0.008 0.000 0.251 281 N C -0.722 174.819 175.510 0.051 0.000 1.112 281 N CA 0.895 53.970 53.050 0.043 0.000 0.750 281 N CB -1.567 36.932 38.487 0.021 0.000 1.119 281 N HN 0.560 nan 8.380 nan 0.000 0.561 282 A N 0.462 123.339 122.820 0.095 0.000 2.561 282 A HA 0.344 4.668 4.320 0.008 0.000 0.234 282 A C 1.099 178.741 177.584 0.096 0.000 1.055 282 A CA 0.661 52.772 52.037 0.123 0.000 0.756 282 A CB 0.242 19.424 19.000 0.303 0.000 0.986 282 A HN 0.560 nan 8.150 nan 0.000 0.505 283 S N 0.988 116.734 115.700 0.077 0.000 2.645 283 S HA 0.585 5.059 4.470 0.008 0.000 0.266 283 S C -0.322 174.331 174.600 0.089 0.000 1.258 283 S CA -0.473 57.766 58.200 0.065 0.000 0.990 283 S CB 0.838 64.062 63.200 0.040 0.000 0.967 283 S HN 0.482 nan 8.310 nan 0.000 0.556 284 K N 2.114 122.557 120.400 0.073 0.000 2.606 284 K HA 0.438 4.763 4.320 0.008 0.000 0.196 284 K C -2.714 173.930 176.600 0.074 0.000 1.048 284 K CA -1.916 54.420 56.287 0.081 0.000 1.017 284 K CB 1.001 33.538 32.500 0.061 0.000 1.413 284 K HN 0.497 nan 8.250 nan 0.000 0.568 285 P HA 0.096 nan 4.420 nan 0.000 0.276 285 P C -0.209 177.132 177.300 0.069 0.000 1.230 285 P CA -0.252 62.885 63.100 0.062 0.000 0.776 285 P CB 1.444 33.172 31.700 0.046 0.000 0.888 286 Q N 0.498 120.327 119.800 0.047 0.000 2.392 286 Q HA 0.127 4.472 4.340 0.008 0.000 0.219 286 Q C 0.629 176.652 176.000 0.039 0.000 0.895 286 Q CA 0.698 56.527 55.803 0.043 0.000 0.929 286 Q CB 0.429 29.185 28.738 0.030 0.000 1.077 286 Q HN 0.705 nan 8.270 nan 0.000 0.532 287 S N -1.769 113.949 115.700 0.031 0.000 2.565 287 S HA 0.354 4.829 4.470 0.008 0.000 0.269 287 S C 0.540 175.146 174.600 0.011 0.000 1.153 287 S CA -0.758 57.456 58.200 0.023 0.000 0.835 287 S CB 0.503 63.714 63.200 0.019 0.000 1.122 287 S HN 0.063 nan 8.310 nan 0.000 0.462 288 I N 1.378 121.952 120.570 0.006 0.000 2.194 288 I HA -0.284 3.891 4.170 0.008 0.000 0.246 288 I C 2.346 178.460 176.117 -0.005 0.000 1.093 288 I CA 1.955 63.251 61.300 -0.006 0.000 1.355 288 I CB -0.220 37.776 38.000 -0.006 0.000 1.046 288 I HN 0.861 nan 8.210 nan 0.000 0.413 289 Q N 0.473 120.274 119.800 0.001 0.000 2.112 289 Q HA -0.306 4.039 4.340 0.008 0.000 0.206 289 Q C 2.102 178.102 176.000 0.000 0.000 0.987 289 Q CA 2.305 58.108 55.803 0.001 0.000 0.858 289 Q CB -0.315 28.426 28.738 0.006 0.000 0.905 289 Q HN 0.574 nan 8.270 nan 0.000 0.420 290 E N -0.522 119.680 120.200 0.003 0.000 2.047 290 E HA -0.188 4.167 4.350 0.008 0.000 0.191 290 E C 2.014 178.612 176.600 -0.003 0.000 0.987 290 E CA 1.163 57.565 56.400 0.003 0.000 0.799 290 E CB -0.066 29.640 29.700 0.010 0.000 0.752 290 E HN 0.288 nan 8.360 nan 0.000 0.449 291 S N -0.662 115.033 115.700 -0.009 0.000 2.345 291 S HA -0.135 4.340 4.470 0.008 0.000 0.220 291 S C 2.071 176.659 174.600 -0.021 0.000 1.031 291 S CA 1.866 60.053 58.200 -0.021 0.000 0.996 291 S CB -0.466 62.712 63.200 -0.036 0.000 0.882 291 S HN 0.258 nan 8.310 nan 0.000 0.445 292 T N 1.061 115.604 114.554 -0.019 0.000 2.684 292 T HA -0.042 4.313 4.350 0.008 0.000 0.267 292 T C 1.850 176.543 174.700 -0.011 0.000 1.036 292 T CA 1.505 63.595 62.100 -0.016 0.000 1.148 292 T CB -1.160 67.700 68.868 -0.014 0.000 0.863 292 T HN 0.600 nan 8.240 nan 0.000 0.436 293 G N 1.115 109.911 108.800 -0.008 0.000 2.422 293 G HA2 -0.222 3.743 3.960 0.008 0.000 0.218 293 G HA3 -0.222 3.743 3.960 0.008 0.000 0.218 293 G C 1.914 176.811 174.900 -0.006 0.000 1.146 293 G CA 1.432 46.529 45.100 -0.005 0.000 0.769 293 G HN 0.637 nan 8.290 nan 0.000 0.547 294 S N 0.230 115.926 115.700 -0.008 0.000 2.406 294 S HA 0.061 4.536 4.470 0.008 0.000 0.228 294 S C 2.332 176.926 174.600 -0.011 0.000 1.020 294 S CA 0.753 58.948 58.200 -0.009 0.000 0.965 294 S CB -0.278 62.916 63.200 -0.009 0.000 0.798 294 S HN 0.333 nan 8.310 nan 0.000 0.488 295 I N 1.187 121.749 120.570 -0.013 0.000 2.202 295 I HA -0.098 4.077 4.170 0.008 0.000 0.242 295 I C 2.386 178.497 176.117 -0.010 0.000 1.091 295 I CA 1.243 62.535 61.300 -0.014 0.000 1.368 295 I CB -0.374 37.615 38.000 -0.018 0.000 1.058 295 I HN 0.275 nan 8.210 nan 0.000 0.410 296 I N 0.666 121.231 120.570 -0.008 0.000 2.208 296 I HA -0.322 3.853 4.170 0.008 0.000 0.245 296 I C 2.789 178.904 176.117 -0.005 0.000 1.097 296 I CA 1.504 62.800 61.300 -0.006 0.000 1.363 296 I CB -0.357 37.640 38.000 -0.005 0.000 1.051 296 I HN 0.160 nan 8.210 nan 0.000 0.413 297 E N 0.254 120.452 120.200 -0.005 0.000 2.209 297 E HA -0.164 4.191 4.350 0.008 0.000 0.196 297 E C 2.143 178.741 176.600 -0.004 0.000 0.993 297 E CA 1.125 57.522 56.400 -0.004 0.000 0.819 297 E CB -0.429 29.269 29.700 -0.004 0.000 0.745 297 E HN 0.445 nan 8.360 nan 0.000 0.477 298 V N 0.847 120.758 119.914 -0.005 0.000 2.407 298 V HA -0.246 3.879 4.120 0.008 0.000 0.248 298 V C 2.555 178.648 176.094 -0.002 0.000 1.055 298 V CA 2.010 64.307 62.300 -0.005 0.000 1.049 298 V CB -0.574 31.246 31.823 -0.006 0.000 0.662 298 V HN 0.449 nan 8.190 nan 0.000 0.455 299 L N 0.818 122.040 121.223 -0.002 0.000 2.013 299 L HA -0.217 4.128 4.340 0.008 0.000 0.212 299 L C 2.713 179.584 176.870 0.001 0.000 1.073 299 L CA 2.178 57.018 54.840 0.000 0.000 0.753 299 L CB -0.879 41.179 42.059 -0.000 0.000 0.890 299 L HN 0.569 nan 8.230 nan 0.000 0.432 300 S N -0.371 115.328 115.700 -0.000 0.000 2.428 300 S HA -0.140 4.335 4.470 0.008 0.000 0.230 300 S C 2.284 176.884 174.600 0.000 0.000 1.014 300 S CA 1.060 59.260 58.200 0.000 0.000 0.957 300 S CB -0.396 62.804 63.200 -0.000 0.000 0.784 300 S HN 0.385 nan 8.310 nan 0.000 0.499 301 K N 1.834 122.234 120.400 -0.001 0.000 2.097 301 K HA 0.217 4.542 4.320 0.008 0.000 0.206 301 K C 1.979 178.578 176.600 -0.001 0.000 1.049 301 K CA 1.499 57.785 56.287 -0.002 0.000 0.933 301 K CB -1.250 31.248 32.500 -0.003 0.000 0.717 301 K HN 0.638 nan 8.250 nan 0.000 0.442 302 I N 1.984 122.554 120.570 0.001 0.000 2.252 302 I HA -0.193 3.982 4.170 0.008 0.000 0.245 302 I C 2.033 178.153 176.117 0.005 0.000 1.102 302 I CA 1.852 63.154 61.300 0.003 0.000 1.385 302 I CB -0.341 37.662 38.000 0.006 0.000 1.064 302 I HN 0.596 nan 8.210 nan 0.000 0.414 303 D N -0.292 120.111 120.400 0.004 0.000 2.349 303 D HA -0.011 4.634 4.640 0.008 0.000 0.224 303 D C 1.013 177.315 176.300 0.003 0.000 1.029 303 D CA 0.096 54.099 54.000 0.005 0.000 0.879 303 D CB -0.088 40.714 40.800 0.005 0.000 0.906 303 D HN 0.069 nan 8.370 nan 0.000 0.528 304 S N 0.000 115.701 115.700 0.002 0.000 2.498 304 S HA 0.000 4.475 4.470 0.008 0.000 0.327 304 S CA 0.000 58.201 58.200 0.001 0.000 1.107 304 S CB 0.000 63.200 63.200 0.000 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517