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 3dxq_1_B DATA FIRST_RESID 3 DATA SEQUENCE TDEARAKLAA IPXLAGYTGP LERLGGLTNL VFRAGDLCLR IPXXXXXXXX DATA SEQUENCE NRANEAVAAR EAAKAGVSPE VLHVDPATGV XVTRYIAGAQ TXSPEKFKTR DATA SEQUENCE PGSPARAGEA FRKLHGSGAV FPFRFELFAX IDDYLKVLST KNVTLPAGYH DATA SEQUENCE DVVREAGGVR SALAAHPLPL AACHCDPLCE NFLDTGERXW IVDWEYSGXN DATA SEQUENCE DPLWDLGDLS VEGKFNANQD EELXRAYFGG EARPAERGRV VIYKAXCDLL DATA SEQUENCE WTLWGLIQLA NDNPVDDFRA YADGRFARCK ALXETPEFSR HLAAVRXG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.602 174.700 -0.163 0.000 1.109 3 T CA 0.000 62.047 62.100 -0.087 0.000 1.349 3 T CB 0.000 68.874 68.868 0.009 0.000 0.612 4 D N 2.273 122.626 120.400 -0.079 0.000 2.117 4 D HA 0.036 4.675 4.640 -0.000 0.000 0.198 4 D C 2.344 178.593 176.300 -0.086 0.000 0.982 4 D CA 1.851 55.807 54.000 -0.073 0.000 0.828 4 D CB -0.283 40.494 40.800 -0.038 0.000 0.967 4 D HN 0.706 nan 8.370 nan 0.000 0.464 5 E N 1.172 121.329 120.200 -0.071 0.000 2.070 5 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 5 E C 2.130 178.663 176.600 -0.112 0.000 1.004 5 E CA 1.893 58.257 56.400 -0.060 0.000 0.805 5 E CB -0.959 28.730 29.700 -0.018 0.000 0.744 5 E HN 0.344 nan 8.360 nan 0.000 0.451 6 A N 0.305 122.986 122.820 -0.232 0.000 1.873 6 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 6 A C 2.355 179.777 177.584 -0.270 0.000 1.186 6 A CA 1.837 53.649 52.037 -0.374 0.000 0.616 6 A CB -0.360 18.017 19.000 -1.039 0.000 0.823 6 A HN 0.414 nan 8.150 nan 0.000 0.442 7 R N -0.469 119.890 120.500 -0.234 0.000 2.193 7 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 7 R C 2.163 178.412 176.300 -0.084 0.000 1.110 7 R CA 1.034 57.056 56.100 -0.132 0.000 0.988 7 R CB -0.307 29.932 30.300 -0.102 0.000 0.871 7 R HN 0.496 nan 8.270 nan 0.000 0.458 8 A N 0.996 123.766 122.820 -0.083 0.000 1.855 8 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 8 A C 1.906 179.462 177.584 -0.046 0.000 1.191 8 A CA 1.439 53.444 52.037 -0.052 0.000 0.613 8 A CB -0.254 18.720 19.000 -0.043 0.000 0.829 8 A HN 0.147 nan 8.150 nan 0.000 0.442 9 K N -0.430 119.937 120.400 -0.055 0.000 2.211 9 K HA -0.063 4.256 4.320 -0.000 0.000 0.204 9 K C 1.546 178.119 176.600 -0.047 0.000 1.047 9 K CA 0.726 56.988 56.287 -0.041 0.000 0.935 9 K CB -0.536 31.942 32.500 -0.037 0.000 0.728 9 K HN 0.340 nan 8.250 nan 0.000 0.452 10 L N 0.439 121.629 121.223 -0.054 0.000 2.043 10 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 10 L C 2.153 179.001 176.870 -0.037 0.000 1.075 10 L CA 2.083 56.897 54.840 -0.044 0.000 0.752 10 L CB -1.301 40.752 42.059 -0.010 0.000 0.891 10 L HN 0.208 nan 8.230 nan 0.000 0.432 11 A N -0.545 122.258 122.820 -0.027 0.000 1.881 11 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 11 A C 2.512 180.083 177.584 -0.022 0.000 1.215 11 A CA 2.775 54.800 52.037 -0.020 0.000 0.648 11 A CB -1.228 17.762 19.000 -0.016 0.000 0.832 11 A HN 0.451 nan 8.150 nan 0.000 0.455 12 A N -0.223 122.584 122.820 -0.021 0.000 1.842 12 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 12 A C 1.034 178.596 177.584 -0.036 0.000 1.206 12 A CA 1.436 53.467 52.037 -0.011 0.000 0.630 12 A CB -1.011 17.993 19.000 0.007 0.000 0.839 12 A HN 0.518 nan 8.150 nan 0.000 0.447 13 I N 2.033 122.538 120.570 -0.108 0.000 2.752 13 I HA 0.059 4.229 4.170 -0.000 0.000 0.286 13 I C -1.912 174.118 176.117 -0.146 0.000 1.180 13 I CA -1.162 59.987 61.300 -0.252 0.000 1.404 13 I CB -0.014 37.750 38.000 -0.395 0.000 1.389 13 I HN 0.164 nan 8.210 nan 0.000 0.549 17 A N 0.260 123.076 122.820 -0.008 0.000 1.855 17 A HA 0.090 4.410 4.320 -0.000 0.000 0.215 17 A C 1.714 179.311 177.584 0.021 0.000 1.191 17 A CA 1.943 53.980 52.037 -0.000 0.000 0.613 17 A CB -0.402 18.595 19.000 -0.004 0.000 0.829 17 A HN 0.438 nan 8.150 nan 0.000 0.442 18 G N -2.235 106.587 108.800 0.038 0.000 3.820 18 G HA2 0.370 4.330 3.960 -0.000 0.000 0.293 18 G HA3 0.370 4.330 3.960 -0.000 0.000 0.293 18 G C -0.267 174.672 174.900 0.066 0.000 1.152 18 G CA -0.311 44.810 45.100 0.034 0.000 0.921 18 G HN 0.334 nan 8.290 nan 0.000 0.544 19 Y N 2.235 122.512 120.300 -0.039 0.000 2.393 19 Y HA 0.364 4.914 4.550 -0.000 0.000 0.338 19 Y C 1.195 177.070 175.900 -0.041 0.000 1.029 19 Y CA -0.135 57.942 58.100 -0.039 0.000 1.239 19 Y CB 1.295 39.728 38.460 -0.046 0.000 1.170 19 Y HN 0.098 nan 8.280 nan 0.000 0.515 20 T N 1.617 115.877 114.554 -0.490 0.000 3.182 20 T HA 0.396 4.746 4.350 -0.000 0.000 0.277 20 T C 0.699 175.046 174.700 -0.588 0.000 1.013 20 T CA -0.013 61.840 62.100 -0.412 0.000 0.900 20 T CB -0.238 68.502 68.868 -0.214 0.000 1.098 20 T HN 0.731 nan 8.240 nan 0.000 0.543 21 G N 2.588 110.642 108.800 -1.243 0.000 2.588 21 G HA2 0.584 4.544 3.960 -0.000 0.000 0.281 21 G HA3 0.584 4.544 3.960 -0.000 0.000 0.281 21 G C -2.576 172.068 174.900 -0.428 0.000 1.236 21 G CA -1.622 42.980 45.100 -0.831 0.000 0.969 21 G HN 0.156 nan 8.290 nan 0.000 0.504 22 P HA 0.143 nan 4.420 nan 0.000 0.269 22 P C -0.635 176.775 177.300 0.183 0.000 1.209 22 P CA 0.042 63.165 63.100 0.038 0.000 0.776 22 P CB 0.901 32.622 31.700 0.036 0.000 0.876 23 L N 2.101 123.409 121.223 0.141 0.000 2.301 23 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 23 L C 0.887 177.890 176.870 0.222 0.000 1.022 23 L CA -0.436 54.511 54.840 0.178 0.000 0.854 23 L CB 0.705 42.803 42.059 0.066 0.000 1.226 23 L HN 0.400 nan 8.230 nan 0.000 0.429 24 E N 4.755 125.050 120.200 0.158 0.000 2.152 24 E HA 0.124 4.474 4.350 -0.000 0.000 0.285 24 E C -0.017 176.636 176.600 0.090 0.000 1.043 24 E CA -0.723 55.736 56.400 0.098 0.000 0.839 24 E CB 0.763 30.463 29.700 -0.000 0.000 1.069 24 E HN 0.379 nan 8.360 nan 0.000 0.399 25 R N 4.995 125.527 120.500 0.054 0.000 2.421 25 R HA 0.063 4.403 4.340 -0.000 0.000 0.305 25 R C -0.261 175.910 176.300 -0.214 0.000 1.039 25 R CA -0.122 55.792 56.100 -0.309 0.000 1.003 25 R CB 0.323 30.440 30.300 -0.305 0.000 0.959 25 R HN 0.628 nan 8.270 nan 0.000 0.427 26 L N 5.982 127.051 121.223 -0.256 0.000 2.466 26 L HA 0.195 4.534 4.340 -0.000 0.000 0.248 26 L C 1.604 178.392 176.870 -0.137 0.000 1.240 26 L CA -0.246 54.515 54.840 -0.133 0.000 1.180 26 L CB 0.710 42.721 42.059 -0.078 0.000 1.413 26 L HN 1.014 nan 8.230 nan 0.000 0.406 27 G N 1.107 109.834 108.800 -0.122 0.000 2.479 27 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 27 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 27 G C 1.040 175.907 174.900 -0.056 0.000 1.115 27 G CA 0.413 45.455 45.100 -0.096 0.000 0.757 27 G HN 0.625 nan 8.290 nan 0.000 0.560 28 G N 0.054 108.831 108.800 -0.038 0.000 2.985 28 G HA2 0.522 4.482 3.960 -0.000 0.000 0.282 28 G HA3 0.522 4.482 3.960 -0.000 0.000 0.282 28 G C -0.566 174.326 174.900 -0.013 0.000 0.791 28 G CA -0.208 44.882 45.100 -0.017 0.000 1.934 28 G HN 0.290 nan 8.290 nan 0.000 0.563 29 L N -1.360 119.852 121.223 -0.019 0.000 3.119 29 L HA 0.521 4.861 4.340 -0.000 0.000 0.283 29 L C 1.473 178.336 176.870 -0.011 0.000 1.028 29 L CA -0.245 54.589 54.840 -0.011 0.000 0.975 29 L CB 0.535 42.582 42.059 -0.019 0.000 1.543 29 L HN 0.465 nan 8.230 nan 0.000 0.390 30 T N -0.525 114.029 114.554 -0.000 0.000 2.612 30 T HA 0.120 4.470 4.350 -0.000 0.000 0.251 30 T C 0.769 175.476 174.700 0.012 0.000 1.090 30 T CA 1.676 63.782 62.100 0.010 0.000 1.198 30 T CB -0.696 68.188 68.868 0.027 0.000 0.878 30 T HN 0.723 nan 8.240 nan 0.000 0.401 31 N N -0.036 118.676 118.700 0.020 0.000 2.332 31 N HA 0.578 5.318 4.740 -0.000 0.000 0.282 31 N C -0.007 175.496 175.510 -0.011 0.000 1.288 31 N CA -0.277 52.788 53.050 0.025 0.000 0.949 31 N CB -0.357 38.158 38.487 0.046 0.000 1.108 31 N HN 0.482 nan 8.380 nan 0.000 0.542 32 L N 1.220 122.447 121.223 0.006 0.000 2.385 32 L HA 0.367 4.707 4.340 -0.000 0.000 0.285 32 L C -0.749 176.081 176.870 -0.067 0.000 1.125 32 L CA -0.271 54.548 54.840 -0.036 0.000 0.890 32 L CB 0.151 42.264 42.059 0.090 0.000 1.251 32 L HN 0.406 nan 8.230 nan 0.000 0.445 33 V N 3.726 123.479 119.914 -0.268 0.000 2.604 33 V HA 0.509 4.628 4.120 -0.000 0.000 0.305 33 V C -0.456 175.346 176.094 -0.486 0.000 1.043 33 V CA -0.587 61.595 62.300 -0.197 0.000 0.888 33 V CB 1.950 33.720 31.823 -0.089 0.000 0.995 33 V HN 0.291 nan 8.190 nan 0.000 0.429 34 F N 2.535 122.474 119.950 -0.019 0.000 2.556 34 F HA 0.584 5.111 4.527 -0.000 0.000 0.314 34 F C 0.219 175.963 175.800 -0.094 0.000 1.106 34 F CA -0.679 57.295 58.000 -0.044 0.000 0.911 34 F CB 1.898 40.879 39.000 -0.031 0.000 1.190 34 F HN 0.321 nan 8.300 nan 0.000 0.448 35 R N 2.368 122.876 120.500 0.013 0.000 2.234 35 R HA 0.745 5.085 4.340 -0.000 0.000 0.324 35 R C -1.161 175.065 176.300 -0.124 0.000 1.054 35 R CA -0.318 55.675 56.100 -0.180 0.000 0.912 35 R CB 0.708 30.754 30.300 -0.423 0.000 1.030 35 R HN 0.779 nan 8.270 nan 0.000 0.455 36 A N 4.185 126.870 122.820 -0.226 0.000 2.360 36 A HA 0.564 4.884 4.320 -0.000 0.000 0.309 36 A C 0.661 177.883 177.584 -0.603 0.000 1.311 36 A CA 0.107 51.865 52.037 -0.464 0.000 0.805 36 A CB 0.890 19.530 19.000 -0.600 0.000 1.144 36 A HN 1.075 nan 8.150 nan 0.000 0.486 37 G N 2.075 110.661 108.800 -0.357 0.000 2.687 37 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.303 37 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.303 37 G C 0.258 175.079 174.900 -0.133 0.000 1.209 37 G CA 0.703 45.705 45.100 -0.163 0.000 0.968 37 G HN 0.658 nan 8.290 nan 0.000 0.549 38 D N 1.124 121.473 120.400 -0.085 0.000 2.501 38 D HA 0.369 5.008 4.640 -0.000 0.000 0.224 38 D C 0.688 177.012 176.300 0.040 0.000 1.202 38 D CA 0.205 54.233 54.000 0.047 0.000 0.829 38 D CB 0.658 41.500 40.800 0.071 0.000 1.023 38 D HN 0.377 nan 8.370 nan 0.000 0.499 39 L N 0.172 121.349 121.223 -0.076 0.000 2.319 39 L HA 0.546 4.886 4.340 -0.000 0.000 0.267 39 L C -0.403 176.428 176.870 -0.064 0.000 1.011 39 L CA -0.841 53.965 54.840 -0.056 0.000 0.818 39 L CB 2.527 44.521 42.059 -0.107 0.000 1.316 39 L HN -0.147 nan 8.230 nan 0.000 0.432 40 C N 2.176 121.472 119.300 -0.006 0.000 2.379 40 C HA 0.558 5.018 4.460 -0.000 0.000 0.323 40 C C -0.180 174.828 174.990 0.029 0.000 1.262 40 C CA -0.601 58.425 59.018 0.014 0.000 1.581 40 C CB 1.214 28.991 27.740 0.061 0.000 2.221 40 C HN 0.474 nan 8.230 nan 0.000 0.497 41 L N 3.959 125.219 121.223 0.062 0.000 2.264 41 L HA 0.732 5.072 4.340 -0.000 0.000 0.289 41 L C 0.382 177.343 176.870 0.151 0.000 1.044 41 L CA 0.188 55.082 54.840 0.090 0.000 0.807 41 L CB 0.536 42.643 42.059 0.081 0.000 1.192 41 L HN 0.834 nan 8.230 nan 0.000 0.425 42 R N 6.592 127.163 120.500 0.119 0.000 2.343 42 R HA 0.747 5.087 4.340 -0.000 0.000 0.320 42 R C -0.733 175.642 176.300 0.124 0.000 0.956 42 R CA -0.183 55.988 56.100 0.119 0.000 0.836 42 R CB 0.369 30.723 30.300 0.090 0.000 1.151 42 R HN 0.854 nan 8.270 nan 0.000 0.450 43 I N -0.427 120.232 120.570 0.149 0.000 2.910 43 I HA 0.835 5.005 4.170 -0.000 0.000 0.310 43 I C -2.332 173.848 176.117 0.105 0.000 1.043 43 I CA -2.952 58.424 61.300 0.127 0.000 1.053 43 I CB 2.198 40.284 38.000 0.144 0.000 1.242 43 I HN 0.359 nan 8.210 nan 0.000 0.452 54 R N 1.635 122.136 120.500 0.003 0.000 2.153 54 R HA 0.136 4.476 4.340 -0.000 0.000 0.218 54 R C 1.802 178.110 176.300 0.014 0.000 1.072 54 R CA 1.187 57.291 56.100 0.006 0.000 0.990 54 R CB -0.734 29.573 30.300 0.012 0.000 0.889 54 R HN 0.592 nan 8.270 nan 0.000 0.452 55 A N 1.767 124.606 122.820 0.032 0.000 1.877 55 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 55 A C 2.103 179.695 177.584 0.013 0.000 1.186 55 A CA 1.905 53.960 52.037 0.031 0.000 0.620 55 A CB -0.673 18.365 19.000 0.064 0.000 0.822 55 A HN 0.368 nan 8.150 nan 0.000 0.443 56 N N -0.156 118.582 118.700 0.063 0.000 2.069 56 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 56 N C 1.776 177.248 175.510 -0.063 0.000 1.031 56 N CA 2.020 55.076 53.050 0.010 0.000 0.852 56 N CB -0.355 38.237 38.487 0.175 0.000 1.018 56 N HN 0.621 nan 8.380 nan 0.000 0.423 57 E N -0.620 119.563 120.200 -0.029 0.000 2.118 57 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 57 E C 1.745 178.326 176.600 -0.031 0.000 0.992 57 E CA 1.150 57.539 56.400 -0.018 0.000 0.804 57 E CB -0.240 29.466 29.700 0.010 0.000 0.741 57 E HN 0.510 nan 8.360 nan 0.000 0.458 58 A N 0.375 123.175 122.820 -0.034 0.000 1.858 58 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 58 A C 2.410 179.950 177.584 -0.072 0.000 1.190 58 A CA 1.596 53.608 52.037 -0.042 0.000 0.617 58 A CB -0.722 18.256 19.000 -0.037 0.000 0.827 58 A HN 0.216 nan 8.150 nan 0.000 0.443 59 V N -0.086 119.775 119.914 -0.088 0.000 2.295 59 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 59 V C 3.066 179.089 176.094 -0.119 0.000 1.049 59 V CA 1.944 64.187 62.300 -0.095 0.000 1.024 59 V CB -1.372 30.384 31.823 -0.112 0.000 0.648 59 V HN 0.622 nan 8.190 nan 0.000 0.447 60 A N 0.167 122.860 122.820 -0.211 0.000 1.883 60 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 60 A C 2.434 179.749 177.584 -0.448 0.000 1.186 60 A CA 2.365 54.141 52.037 -0.435 0.000 0.624 60 A CB -0.912 17.730 19.000 -0.596 0.000 0.822 60 A HN 0.581 nan 8.150 nan 0.000 0.444 61 A N -0.499 122.106 122.820 -0.358 0.000 1.902 61 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 61 A C 2.254 179.646 177.584 -0.320 0.000 1.181 61 A CA 1.456 53.212 52.037 -0.470 0.000 0.623 61 A CB -0.479 18.452 19.000 -0.116 0.000 0.818 61 A HN 0.534 nan 8.150 nan 0.000 0.443 62 R N -0.521 119.876 120.500 -0.170 0.000 2.096 62 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 62 R C 1.977 178.220 176.300 -0.095 0.000 1.127 62 R CA 1.324 57.362 56.100 -0.103 0.000 0.968 62 R CB -0.257 30.005 30.300 -0.065 0.000 0.861 62 R HN 0.533 nan 8.270 nan 0.000 0.440 63 E N 0.520 120.672 120.200 -0.081 0.000 2.072 63 E HA -0.103 4.246 4.350 -0.000 0.000 0.191 63 E C 1.997 178.552 176.600 -0.074 0.000 0.985 63 E CA 1.103 57.494 56.400 -0.016 0.000 0.801 63 E CB -0.122 29.655 29.700 0.130 0.000 0.750 63 E HN 0.294 nan 8.360 nan 0.000 0.452 64 A N 1.579 124.250 122.820 -0.247 0.000 1.933 64 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 64 A C 2.416 179.897 177.584 -0.172 0.000 1.175 64 A CA 1.992 53.777 52.037 -0.420 0.000 0.628 64 A CB -0.511 17.646 19.000 -1.405 0.000 0.814 64 A HN 0.264 nan 8.150 nan 0.000 0.444 65 A N -0.519 122.217 122.820 -0.141 0.000 1.877 65 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 65 A C 2.247 179.847 177.584 0.027 0.000 1.186 65 A CA 2.092 54.127 52.037 -0.004 0.000 0.620 65 A CB -0.571 18.418 19.000 -0.019 0.000 0.822 65 A HN 0.351 nan 8.150 nan 0.000 0.443 66 K N -0.689 119.705 120.400 -0.010 0.000 2.063 66 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 66 K C 2.234 178.840 176.600 0.010 0.000 1.048 66 K CA 1.182 57.470 56.287 0.002 0.000 0.928 66 K CB -1.014 31.478 32.500 -0.013 0.000 0.713 66 K HN 0.734 nan 8.250 nan 0.000 0.442 67 A N -0.730 122.089 122.820 -0.001 0.000 2.239 67 A HA 0.331 4.651 4.320 -0.000 0.000 0.209 67 A C 1.680 179.280 177.584 0.026 0.000 1.171 67 A CA 1.056 53.096 52.037 0.005 0.000 0.768 67 A CB -0.743 18.253 19.000 -0.006 0.000 0.790 67 A HN 0.822 nan 8.150 nan 0.000 0.478 68 G N -2.238 106.600 108.800 0.064 0.000 2.143 68 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 68 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 68 G C 0.717 175.649 174.900 0.054 0.000 0.991 68 G CA 0.512 45.664 45.100 0.087 0.000 0.689 68 G HN 0.704 nan 8.290 nan 0.000 0.522 69 V N -0.388 119.608 119.914 0.137 0.000 3.085 69 V HA 0.344 4.464 4.120 -0.000 0.000 0.245 69 V C 1.565 177.937 176.094 0.463 0.000 1.114 69 V CA 1.651 64.064 62.300 0.189 0.000 1.108 69 V CB 1.037 32.994 31.823 0.224 0.000 0.798 69 V HN 0.646 nan 8.190 nan 0.000 0.471 70 S N 0.006 115.978 115.700 0.453 0.000 2.593 70 S HA 0.553 5.023 4.470 -0.000 0.000 0.297 70 S C -2.762 172.073 174.600 0.391 0.000 1.112 70 S CA -1.573 56.934 58.200 0.510 0.000 1.043 70 S CB 1.707 65.090 63.200 0.305 0.000 1.054 70 S HN 0.079 nan 8.310 nan 0.000 0.516 71 P HA 0.141 nan 4.420 nan 0.000 0.269 71 P C -0.566 176.713 177.300 -0.034 0.000 1.215 71 P CA -0.244 62.763 63.100 -0.155 0.000 0.780 71 P CB 0.219 31.776 31.700 -0.239 0.000 0.898 72 E N 0.317 120.474 120.200 -0.072 0.000 2.568 72 E HA -0.003 4.347 4.350 -0.000 0.000 0.262 72 E C -0.486 176.107 176.600 -0.011 0.000 0.961 72 E CA 0.370 56.755 56.400 -0.025 0.000 0.945 72 E CB 0.329 30.009 29.700 -0.033 0.000 0.924 72 E HN 0.144 nan 8.360 nan 0.000 0.467 73 V N 6.555 126.469 119.914 0.000 0.000 2.333 73 V HA 0.048 4.168 4.120 -0.000 0.000 0.274 73 V C 1.042 177.148 176.094 0.020 0.000 1.028 73 V CA -0.070 62.238 62.300 0.013 0.000 0.851 73 V CB 0.929 32.753 31.823 0.001 0.000 1.000 73 V HN 0.624 nan 8.190 nan 0.000 0.456 74 L N 3.955 125.202 121.223 0.041 0.000 2.477 74 L HA 0.335 4.675 4.340 -0.000 0.000 0.220 74 L C 0.716 177.663 176.870 0.129 0.000 1.106 74 L CA 0.507 55.382 54.840 0.059 0.000 0.851 74 L CB 0.036 42.120 42.059 0.043 0.000 0.994 74 L HN 0.663 nan 8.230 nan 0.000 0.462 75 H N -0.304 118.764 119.070 -0.004 0.000 3.155 75 H HA 0.367 4.923 4.556 -0.000 0.000 0.328 75 H C -2.056 173.274 175.328 0.003 0.000 1.059 75 H CA -0.321 55.726 56.048 -0.002 0.000 1.378 75 H CB 2.059 31.820 29.762 -0.003 0.000 1.998 75 H HN -0.283 nan 8.280 nan 0.000 0.480 76 V N 4.704 124.450 119.914 -0.281 0.000 2.638 76 V HA 0.190 4.310 4.120 -0.000 0.000 0.306 76 V C -0.219 175.697 176.094 -0.298 0.000 1.052 76 V CA -0.805 61.402 62.300 -0.154 0.000 0.885 76 V CB 1.925 33.704 31.823 -0.074 0.000 0.999 76 V HN 0.686 nan 8.190 nan 0.000 0.424 77 D N 5.024 125.357 120.400 -0.111 0.000 2.193 77 D HA 0.447 5.087 4.640 -0.000 0.000 0.244 77 D C -1.731 174.554 176.300 -0.025 0.000 1.064 77 D CA -1.859 52.106 54.000 -0.059 0.000 0.845 77 D CB 2.851 43.707 40.800 0.093 0.000 1.148 77 D HN 0.206 nan 8.370 nan 0.000 0.464 78 P HA 0.004 nan 4.420 nan 0.000 0.214 78 P C 0.998 178.302 177.300 0.007 0.000 1.162 78 P CA 1.113 64.206 63.100 -0.012 0.000 0.874 78 P CB 0.127 31.818 31.700 -0.015 0.000 0.784 79 A N 0.221 123.048 122.820 0.011 0.000 1.849 79 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 79 A C 2.376 179.976 177.584 0.026 0.000 1.202 79 A CA 3.438 55.486 52.037 0.019 0.000 0.629 79 A CB -2.080 16.932 19.000 0.020 0.000 0.834 79 A HN 0.388 nan 8.150 nan 0.000 0.447 80 T N -3.926 110.649 114.554 0.036 0.000 3.023 80 T HA 0.334 4.684 4.350 -0.000 0.000 0.266 80 T C 1.481 176.209 174.700 0.046 0.000 1.093 80 T CA 1.260 63.385 62.100 0.042 0.000 1.129 80 T CB -0.472 68.428 68.868 0.054 0.000 0.899 80 T HN 1.978 nan 8.240 nan 0.000 0.491 81 G N 0.787 109.614 108.800 0.044 0.000 2.198 81 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 81 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 81 G C 0.093 175.031 174.900 0.064 0.000 1.025 81 G CA 0.184 45.312 45.100 0.046 0.000 0.769 81 G HN 0.690 nan 8.290 nan 0.000 0.507 85 T N 1.367 115.944 114.554 0.039 0.000 2.927 85 T HA 0.795 5.145 4.350 -0.000 0.000 0.286 85 T C -0.261 174.440 174.700 0.002 0.000 1.040 85 T CA -0.876 61.237 62.100 0.022 0.000 1.010 85 T CB 2.282 71.167 68.868 0.028 0.000 1.177 85 T HN 0.765 nan 8.240 nan 0.000 0.546 86 R N 0.175 120.655 120.500 -0.033 0.000 2.410 86 R HA 0.377 4.717 4.340 -0.000 0.000 0.288 86 R C -1.153 175.127 176.300 -0.034 0.000 1.051 86 R CA -0.767 55.307 56.100 -0.042 0.000 1.021 86 R CB 0.332 30.579 30.300 -0.088 0.000 1.032 86 R HN 0.753 nan 8.270 nan 0.000 0.481 87 Y N 5.275 125.503 120.300 -0.121 0.000 2.359 87 Y HA 0.271 4.820 4.550 -0.000 0.000 0.334 87 Y C -0.506 175.306 175.900 -0.147 0.000 1.058 87 Y CA -0.590 57.440 58.100 -0.118 0.000 1.244 87 Y CB 0.600 39.011 38.460 -0.081 0.000 1.187 87 Y HN 0.505 nan 8.280 nan 0.000 0.510 88 I N 7.478 127.635 120.570 -0.689 0.000 2.281 88 I HA 0.288 4.458 4.170 -0.000 0.000 0.293 88 I C 0.400 175.979 176.117 -0.898 0.000 1.085 88 I CA -0.402 60.495 61.300 -0.671 0.000 1.257 88 I CB 0.063 37.731 38.000 -0.552 0.000 1.430 88 I HN 0.800 nan 8.210 nan 0.000 0.489 89 A N 4.678 127.079 122.820 -0.698 0.000 2.445 89 A HA 0.492 4.812 4.320 -0.000 0.000 0.242 89 A C 1.303 178.748 177.584 -0.231 0.000 1.075 89 A CA 0.369 52.123 52.037 -0.471 0.000 0.777 89 A CB 0.047 18.942 19.000 -0.175 0.000 1.013 89 A HN 1.125 nan 8.150 nan 0.000 0.493 90 G N -0.189 108.535 108.800 -0.126 0.000 2.273 90 G HA2 0.198 4.158 3.960 -0.000 0.000 0.280 90 G HA3 0.198 4.158 3.960 -0.000 0.000 0.280 90 G C 0.317 175.187 174.900 -0.050 0.000 1.047 90 G CA 0.696 45.764 45.100 -0.054 0.000 0.869 90 G HN 2.150 nan 8.290 nan 0.000 0.502 91 A N -0.899 121.873 122.820 -0.080 0.000 2.350 91 A HA 0.856 5.176 4.320 -0.000 0.000 0.324 91 A C -0.168 177.405 177.584 -0.018 0.000 1.118 91 A CA -0.431 51.585 52.037 -0.036 0.000 0.783 91 A CB 1.570 20.534 19.000 -0.060 0.000 1.236 91 A HN 0.610 nan 8.150 nan 0.000 0.457 92 Q N 0.987 120.783 119.800 -0.007 0.000 2.307 92 Q HA 0.532 4.872 4.340 -0.000 0.000 0.262 92 Q C 0.127 176.119 176.000 -0.012 0.000 0.961 92 Q CA 0.034 55.827 55.803 -0.017 0.000 0.882 92 Q CB 1.152 29.864 28.738 -0.044 0.000 1.264 92 Q HN 0.769 nan 8.270 nan 0.000 0.446 96 P HA -0.155 nan 4.420 nan 0.000 0.215 96 P C 1.509 178.911 177.300 0.170 0.000 1.163 96 P CA 1.893 65.134 63.100 0.235 0.000 0.894 96 P CB -0.014 31.762 31.700 0.126 0.000 0.791 97 E N 0.175 120.424 120.200 0.083 0.000 2.049 97 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 97 E C 1.745 178.351 176.600 0.010 0.000 1.007 97 E CA 1.579 58.000 56.400 0.036 0.000 0.809 97 E CB -0.239 29.469 29.700 0.014 0.000 0.749 97 E HN 0.154 nan 8.360 nan 0.000 0.450 98 K N -0.589 119.795 120.400 -0.026 0.000 2.280 98 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 98 K C 1.774 178.271 176.600 -0.171 0.000 1.047 98 K CA 0.895 57.112 56.287 -0.117 0.000 0.942 98 K CB -0.121 32.269 32.500 -0.183 0.000 0.739 98 K HN 0.139 nan 8.250 nan 0.000 0.457 99 F N 1.521 121.433 119.950 -0.065 0.000 2.407 99 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 99 F C 1.913 177.584 175.800 -0.215 0.000 1.097 99 F CA 1.073 58.992 58.000 -0.135 0.000 1.422 99 F CB 0.197 39.150 39.000 -0.078 0.000 1.067 99 F HN -0.118 nan 8.300 nan 0.000 0.539 100 K N -1.130 119.275 120.400 0.008 0.000 2.166 100 K HA 0.060 4.380 4.320 -0.000 0.000 0.201 100 K C 1.990 178.558 176.600 -0.053 0.000 1.052 100 K CA 1.084 57.340 56.287 -0.053 0.000 0.969 100 K CB -0.747 31.731 32.500 -0.037 0.000 0.761 100 K HN 0.114 nan 8.250 nan 0.000 0.459 101 T N 1.437 115.961 114.554 -0.050 0.000 2.812 101 T HA -0.014 4.336 4.350 -0.000 0.000 0.264 101 T C 0.716 175.377 174.700 -0.065 0.000 1.042 101 T CA 0.873 62.941 62.100 -0.054 0.000 1.140 101 T CB 0.075 68.912 68.868 -0.052 0.000 0.870 101 T HN 0.134 nan 8.240 nan 0.000 0.445 102 R N 2.417 122.863 120.500 -0.090 0.000 2.204 102 R HA 0.269 4.609 4.340 -0.000 0.000 0.341 102 R C -2.711 173.541 176.300 -0.079 0.000 1.035 102 R CA -1.872 54.172 56.100 -0.093 0.000 0.887 102 R CB 0.763 30.981 30.300 -0.137 0.000 1.114 102 R HN 0.236 nan 8.270 nan 0.000 0.473 103 P HA -0.031 nan 4.420 nan 0.000 0.268 103 P C 0.691 177.963 177.300 -0.046 0.000 1.204 103 P CA 0.597 63.666 63.100 -0.050 0.000 0.768 103 P CB 1.009 32.685 31.700 -0.040 0.000 0.842 104 G N 2.563 111.339 108.800 -0.040 0.000 2.179 104 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 104 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 104 G C 1.223 176.112 174.900 -0.018 0.000 0.977 104 G CA 0.620 45.703 45.100 -0.028 0.000 0.641 104 G HN 0.607 nan 8.290 nan 0.000 0.533 105 S N 0.753 116.440 115.700 -0.021 0.000 2.368 105 S HA -0.030 4.439 4.470 -0.000 0.000 0.225 105 S C 0.222 174.934 174.600 0.188 0.000 1.030 105 S CA 1.747 59.952 58.200 0.007 0.000 0.999 105 S CB -1.087 62.020 63.200 -0.155 0.000 0.844 105 S HN 0.415 nan 8.310 nan 0.000 0.459 106 P HA 0.045 nan 4.420 nan 0.000 0.216 106 P C 1.718 179.053 177.300 0.057 0.000 1.150 106 P CA 1.723 64.873 63.100 0.083 0.000 0.837 106 P CB -0.307 31.308 31.700 -0.142 0.000 0.786 107 A N -0.088 122.750 122.820 0.029 0.000 1.898 107 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 107 A C 2.261 179.853 177.584 0.014 0.000 1.181 107 A CA 1.326 53.378 52.037 0.024 0.000 0.620 107 A CB -1.001 18.005 19.000 0.011 0.000 0.819 107 A HN 0.057 nan 8.150 nan 0.000 0.442 108 R N -0.546 119.957 120.500 0.005 0.000 2.120 108 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 108 R C 2.445 178.724 176.300 -0.036 0.000 1.123 108 R CA 1.056 57.144 56.100 -0.019 0.000 0.975 108 R CB -0.420 29.864 30.300 -0.028 0.000 0.866 108 R HN 0.527 nan 8.270 nan 0.000 0.446 109 A N 0.790 123.582 122.820 -0.047 0.000 1.877 109 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 109 A C 2.399 179.851 177.584 -0.220 0.000 1.186 109 A CA 1.744 53.649 52.037 -0.220 0.000 0.620 109 A CB -1.148 17.624 19.000 -0.380 0.000 0.822 109 A HN 0.448 nan 8.150 nan 0.000 0.443 110 G N -0.512 108.281 108.800 -0.012 0.000 2.442 110 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 110 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 110 G C 1.412 176.412 174.900 0.167 0.000 1.141 110 G CA 1.150 46.350 45.100 0.167 0.000 0.763 110 G HN 0.646 nan 8.290 nan 0.000 0.554 111 E N 0.433 120.660 120.200 0.045 0.000 2.077 111 E HA 0.014 4.363 4.350 -0.000 0.000 0.193 111 E C 2.907 179.501 176.600 -0.010 0.000 0.989 111 E CA 0.884 57.288 56.400 0.005 0.000 0.800 111 E CB -0.193 29.489 29.700 -0.030 0.000 0.746 111 E HN 0.406 nan 8.360 nan 0.000 0.452 112 A N 0.754 123.541 122.820 -0.054 0.000 1.858 112 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 112 A C 1.887 179.471 177.584 0.000 0.000 1.190 112 A CA 1.262 53.256 52.037 -0.071 0.000 0.617 112 A CB -0.814 18.128 19.000 -0.096 0.000 0.827 112 A HN 0.180 nan 8.150 nan 0.000 0.443 113 F N -0.103 119.871 119.950 0.040 0.000 2.120 113 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 113 F C 2.403 178.128 175.800 -0.125 0.000 1.095 113 F CA 1.474 59.391 58.000 -0.140 0.000 1.249 113 F CB -0.790 38.114 39.000 -0.160 0.000 0.995 113 F HN 0.231 nan 8.300 nan 0.000 0.480 114 R N 0.620 121.273 120.500 0.254 0.000 2.083 114 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 114 R C 2.341 178.647 176.300 0.010 0.000 1.137 114 R CA 1.937 58.041 56.100 0.005 0.000 0.951 114 R CB -0.299 29.925 30.300 -0.128 0.000 0.851 114 R HN 0.198 nan 8.270 nan 0.000 0.434 115 K N 0.050 120.458 120.400 0.013 0.000 2.057 115 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 115 K C 2.073 178.700 176.600 0.045 0.000 1.049 115 K CA 1.367 57.659 56.287 0.007 0.000 0.931 115 K CB -0.177 32.310 32.500 -0.021 0.000 0.714 115 K HN 0.121 nan 8.250 nan 0.000 0.440 116 L N 0.886 122.156 121.223 0.079 0.000 1.961 116 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 116 L C 1.839 178.814 176.870 0.175 0.000 1.072 116 L CA 2.010 56.935 54.840 0.142 0.000 0.749 116 L CB -0.783 41.428 42.059 0.253 0.000 0.889 116 L HN 0.309 nan 8.230 nan 0.000 0.432 117 H N -1.381 117.801 119.070 0.187 0.000 2.421 117 H HA -0.040 4.516 4.556 -0.000 0.000 0.298 117 H C 1.862 177.225 175.328 0.058 0.000 1.087 117 H CA 0.543 56.669 56.048 0.130 0.000 1.330 117 H CB -0.243 29.655 29.762 0.226 0.000 1.388 117 H HN 0.558 nan 8.280 nan 0.000 0.526 118 G N 0.540 109.431 108.800 0.153 0.000 2.848 118 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.208 118 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.208 118 G C 0.761 175.680 174.900 0.032 0.000 1.152 118 G CA 0.320 45.459 45.100 0.065 0.000 0.789 118 G HN 0.382 nan 8.290 nan 0.000 0.531 119 S N -1.091 114.627 115.700 0.030 0.000 2.661 119 S HA 0.513 4.982 4.470 -0.000 0.000 0.265 119 S C 1.435 176.018 174.600 -0.028 0.000 1.225 119 S CA 0.153 58.351 58.200 -0.003 0.000 0.986 119 S CB 1.513 64.707 63.200 -0.010 0.000 1.008 119 S HN 0.167 nan 8.310 nan 0.000 0.565 120 G N -0.636 108.142 108.800 -0.038 0.000 3.141 120 G HA2 0.461 4.421 3.960 -0.000 0.000 0.218 120 G HA3 0.461 4.421 3.960 -0.000 0.000 0.218 120 G C 0.508 175.358 174.900 -0.084 0.000 1.170 120 G CA 0.034 45.105 45.100 -0.049 0.000 0.769 120 G HN 1.164 nan 8.290 nan 0.000 0.546 121 A N 0.053 122.801 122.820 -0.120 0.000 2.587 121 A HA 0.412 4.732 4.320 -0.000 0.000 0.235 121 A C -0.134 177.282 177.584 -0.281 0.000 1.044 121 A CA 0.418 52.334 52.037 -0.201 0.000 0.754 121 A CB 0.409 19.222 19.000 -0.312 0.000 0.968 121 A HN 0.409 nan 8.150 nan 0.000 0.509 122 V N 3.929 123.729 119.914 -0.191 0.000 2.443 122 V HA 0.461 4.581 4.120 -0.000 0.000 0.293 122 V C -1.026 175.087 176.094 0.032 0.000 1.021 122 V CA -0.420 61.800 62.300 -0.133 0.000 0.848 122 V CB 1.050 32.844 31.823 -0.049 0.000 0.998 122 V HN 0.662 nan 8.190 nan 0.000 0.424 123 F N 6.137 126.065 119.950 -0.037 0.000 2.443 123 F HA 0.561 5.088 4.527 -0.000 0.000 0.335 123 F C -0.816 174.919 175.800 -0.110 0.000 1.104 123 F CA -2.786 55.175 58.000 -0.065 0.000 1.013 123 F CB 1.308 40.311 39.000 0.005 0.000 1.136 123 F HN 0.338 nan 8.300 nan 0.000 0.470 124 P HA -0.053 nan 4.420 nan 0.000 0.220 124 P C -0.129 177.074 177.300 -0.162 0.000 1.152 124 P CA 1.196 64.124 63.100 -0.286 0.000 0.812 124 P CB 0.277 31.539 31.700 -0.730 0.000 0.792 125 F N 0.079 120.090 119.950 0.102 0.000 2.432 125 F HA 0.542 5.069 4.527 -0.000 0.000 0.329 125 F C 1.140 176.999 175.800 0.097 0.000 1.076 125 F CA -1.815 56.228 58.000 0.071 0.000 1.018 125 F CB 0.485 39.509 39.000 0.041 0.000 1.201 125 F HN -0.313 nan 8.300 nan 0.000 0.489 126 R N 1.613 122.277 120.500 0.273 0.000 2.312 126 R HA 0.381 4.721 4.340 -0.000 0.000 0.311 126 R C -1.397 174.981 176.300 0.131 0.000 1.004 126 R CA -0.435 55.767 56.100 0.170 0.000 0.902 126 R CB 0.220 30.580 30.300 0.100 0.000 1.073 126 R HN 0.493 nan 8.270 nan 0.000 0.457 127 F N 3.858 123.791 119.950 -0.028 0.000 2.472 127 F HA 0.248 4.775 4.527 -0.000 0.000 0.364 127 F C -0.229 175.465 175.800 -0.177 0.000 1.090 127 F CA 0.043 57.958 58.000 -0.141 0.000 1.188 127 F CB 0.843 39.692 39.000 -0.251 0.000 1.105 127 F HN 0.494 nan 8.300 nan 0.000 0.536 128 E N 7.886 127.670 120.200 -0.694 0.000 2.400 128 E HA 0.049 4.399 4.350 -0.000 0.000 0.232 128 E C 0.795 176.986 176.600 -0.682 0.000 0.988 128 E CA -0.229 55.883 56.400 -0.481 0.000 0.823 128 E CB 1.136 30.646 29.700 -0.315 0.000 1.246 128 E HN 0.756 nan 8.360 nan 0.000 0.441 129 L N 1.652 122.492 121.223 -0.638 0.000 1.989 129 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 129 L C 1.402 177.914 176.870 -0.597 0.000 1.071 129 L CA 2.038 56.459 54.840 -0.699 0.000 0.749 129 L CB -0.405 41.334 42.059 -0.534 0.000 0.890 129 L HN 0.295 nan 8.230 nan 0.000 0.431 130 F N 0.076 119.935 119.950 -0.151 0.000 2.512 130 F HA 0.286 4.813 4.527 -0.000 0.000 0.296 130 F C 1.763 177.474 175.800 -0.148 0.000 1.110 130 F CA 0.195 58.133 58.000 -0.103 0.000 1.446 130 F CB -1.156 37.821 39.000 -0.038 0.000 1.092 130 F HN 0.144 nan 8.300 nan 0.000 0.554 134 D N 1.820 122.204 120.400 -0.026 0.000 2.149 134 D HA -0.209 4.430 4.640 -0.000 0.000 0.198 134 D C 1.462 177.759 176.300 -0.006 0.000 0.990 134 D CA 1.794 55.801 54.000 0.012 0.000 0.839 134 D CB -0.165 40.643 40.800 0.013 0.000 0.948 134 D HN 0.355 nan 8.370 nan 0.000 0.460 135 D N -0.329 120.015 120.400 -0.093 0.000 2.087 135 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 135 D C 1.981 178.319 176.300 0.063 0.000 0.993 135 D CA 0.931 54.885 54.000 -0.077 0.000 0.828 135 D CB -0.188 40.483 40.800 -0.215 0.000 0.968 135 D HN 0.168 nan 8.370 nan 0.000 0.448 136 Y N 0.861 121.171 120.300 0.017 0.000 2.224 136 Y HA -0.072 4.477 4.550 -0.000 0.000 0.289 136 Y C 2.573 178.513 175.900 0.066 0.000 1.146 136 Y CA 0.265 58.388 58.100 0.039 0.000 1.182 136 Y CB -0.989 37.505 38.460 0.057 0.000 0.983 136 Y HN 0.038 nan 8.280 nan 0.000 0.524 137 L N -0.025 121.337 121.223 0.230 0.000 2.042 137 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 137 L C 2.544 179.509 176.870 0.158 0.000 1.076 137 L CA 1.919 56.878 54.840 0.198 0.000 0.749 137 L CB -0.487 41.661 42.059 0.149 0.000 0.893 137 L HN 0.151 nan 8.230 nan 0.000 0.432 138 K N -0.101 120.370 120.400 0.118 0.000 2.062 138 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 138 K C 2.014 178.661 176.600 0.077 0.000 1.051 138 K CA 1.064 57.402 56.287 0.085 0.000 0.941 138 K CB 0.058 32.592 32.500 0.057 0.000 0.719 138 K HN 0.025 nan 8.250 nan 0.000 0.440 139 V N 1.658 121.628 119.914 0.094 0.000 2.343 139 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 139 V C 2.169 178.286 176.094 0.038 0.000 1.051 139 V CA 1.532 63.871 62.300 0.065 0.000 1.036 139 V CB -0.279 31.596 31.823 0.086 0.000 0.654 139 V HN 0.337 nan 8.190 nan 0.000 0.451 140 L N -0.378 120.881 121.223 0.060 0.000 2.376 140 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 140 L C 2.540 179.421 176.870 0.020 0.000 1.133 140 L CA 1.127 55.980 54.840 0.022 0.000 0.816 140 L CB -0.469 41.622 42.059 0.053 0.000 0.933 140 L HN 0.320 nan 8.230 nan 0.000 0.449 141 S N -0.455 115.278 115.700 0.055 0.000 2.419 141 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 141 S C 1.774 176.386 174.600 0.019 0.000 1.016 141 S CA 1.768 59.998 58.200 0.051 0.000 0.974 141 S CB -0.161 63.078 63.200 0.066 0.000 0.786 141 S HN 0.610 nan 8.310 nan 0.000 0.492 142 T N -1.431 113.128 114.554 0.008 0.000 3.174 142 T HA 0.389 4.739 4.350 -0.000 0.000 0.269 142 T C 0.025 174.711 174.700 -0.022 0.000 1.017 142 T CA -0.585 61.512 62.100 -0.005 0.000 0.899 142 T CB 0.184 69.050 68.868 -0.002 0.000 1.077 142 T HN -0.067 nan 8.240 nan 0.000 0.552 143 K N 2.215 122.594 120.400 -0.034 0.000 2.207 143 K HA 0.391 4.710 4.320 -0.000 0.000 0.255 143 K C -0.773 175.790 176.600 -0.061 0.000 0.941 143 K CA -0.703 55.552 56.287 -0.054 0.000 0.825 143 K CB 1.600 34.056 32.500 -0.073 0.000 1.119 143 K HN 0.026 nan 8.250 nan 0.000 0.430 144 N N 2.450 121.114 118.700 -0.060 0.000 3.034 144 N HA 0.124 4.864 4.740 -0.000 0.000 0.265 144 N C -1.418 174.051 175.510 -0.069 0.000 1.166 144 N CA -0.094 52.922 53.050 -0.057 0.000 1.081 144 N CB -0.059 38.401 38.487 -0.044 0.000 1.378 144 N HN 0.286 nan 8.380 nan 0.000 0.520 145 V N 1.590 121.452 119.914 -0.087 0.000 2.971 145 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 145 V C -0.466 175.556 176.094 -0.120 0.000 1.130 145 V CA -0.615 61.626 62.300 -0.098 0.000 0.964 145 V CB 2.123 33.878 31.823 -0.113 0.000 1.029 145 V HN 0.400 nan 8.190 nan 0.000 0.427 146 T N 7.438 121.928 114.554 -0.107 0.000 2.779 146 T HA 0.454 4.804 4.350 -0.000 0.000 0.296 146 T C -0.031 174.555 174.700 -0.189 0.000 0.938 146 T CA 0.075 62.101 62.100 -0.125 0.000 1.119 146 T CB 0.031 68.850 68.868 -0.083 0.000 0.891 146 T HN 0.514 nan 8.240 nan 0.000 0.526 147 L N 5.858 126.912 121.223 -0.282 0.000 2.375 147 L HA 0.466 4.806 4.340 -0.000 0.000 0.271 147 L C -1.553 175.126 176.870 -0.318 0.000 1.107 147 L CA -2.126 52.443 54.840 -0.452 0.000 0.806 147 L CB 0.194 41.733 42.059 -0.866 0.000 1.146 147 L HN 0.416 nan 8.230 nan 0.000 0.447 148 P HA 0.238 nan 4.420 nan 0.000 0.278 148 P C -0.916 176.268 177.300 -0.193 0.000 1.266 148 P CA -0.642 62.277 63.100 -0.301 0.000 0.807 148 P CB 0.776 32.172 31.700 -0.506 0.000 1.094 149 A N 0.171 122.971 122.820 -0.033 0.000 2.520 149 A HA 0.429 4.749 4.320 -0.000 0.000 0.245 149 A C 1.342 179.041 177.584 0.193 0.000 1.072 149 A CA 0.619 52.703 52.037 0.078 0.000 0.761 149 A CB -1.553 17.504 19.000 0.095 0.000 1.004 149 A HN 0.959 nan 8.150 nan 0.000 0.499 150 G N 1.059 109.981 108.800 0.204 0.000 2.147 150 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.244 150 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.244 150 G C 0.626 175.745 174.900 0.366 0.000 1.005 150 G CA 0.985 46.248 45.100 0.272 0.000 0.713 150 G HN 1.458 nan 8.290 nan 0.000 0.515 151 Y N 0.558 120.887 120.300 0.049 0.000 2.114 151 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 151 Y C 2.598 178.471 175.900 -0.046 0.000 1.165 151 Y CA 2.853 60.888 58.100 -0.107 0.000 1.148 151 Y CB -0.242 37.959 38.460 -0.431 0.000 0.972 151 Y HN 0.528 nan 8.280 nan 0.000 0.504 152 H N -0.668 118.534 119.070 0.221 0.000 2.462 152 H HA -0.102 4.454 4.556 -0.000 0.000 0.292 152 H C 1.717 177.084 175.328 0.064 0.000 1.049 152 H CA 1.189 57.301 56.048 0.107 0.000 1.334 152 H CB -0.026 29.832 29.762 0.161 0.000 1.404 152 H HN 0.394 nan 8.280 nan 0.000 0.544 153 D N 0.163 120.677 120.400 0.189 0.000 2.084 153 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 153 D C 2.368 178.719 176.300 0.084 0.000 0.985 153 D CA 0.866 54.943 54.000 0.128 0.000 0.826 153 D CB -0.510 40.362 40.800 0.121 0.000 0.978 153 D HN 0.142 nan 8.370 nan 0.000 0.456 154 V N 1.201 121.165 119.914 0.084 0.000 2.282 154 V HA -0.243 3.876 4.120 -0.000 0.000 0.249 154 V C 2.708 178.815 176.094 0.021 0.000 1.057 154 V CA 1.273 63.589 62.300 0.027 0.000 1.032 154 V CB -0.521 31.317 31.823 0.025 0.000 0.645 154 V HN 0.049 nan 8.190 nan 0.000 0.447 155 V N -0.268 119.630 119.914 -0.026 0.000 2.343 155 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 155 V C 2.534 178.654 176.094 0.044 0.000 1.051 155 V CA 2.417 64.701 62.300 -0.027 0.000 1.036 155 V CB -0.787 30.959 31.823 -0.128 0.000 0.654 155 V HN 0.511 nan 8.190 nan 0.000 0.451 156 R N 0.059 120.595 120.500 0.060 0.000 2.073 156 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 156 R C 2.324 178.662 176.300 0.064 0.000 1.134 156 R CA 1.651 57.791 56.100 0.066 0.000 0.952 156 R CB -0.197 30.148 30.300 0.075 0.000 0.850 156 R HN 0.470 nan 8.270 nan 0.000 0.433 157 E N 0.403 120.646 120.200 0.071 0.000 2.153 157 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 157 E C 1.801 178.468 176.600 0.112 0.000 0.988 157 E CA 1.222 57.675 56.400 0.087 0.000 0.811 157 E CB -0.228 29.525 29.700 0.089 0.000 0.746 157 E HN 0.484 nan 8.360 nan 0.000 0.466 158 A N 1.083 123.972 122.820 0.116 0.000 2.070 158 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 158 A C 2.439 180.104 177.584 0.135 0.000 1.159 158 A CA 1.551 53.694 52.037 0.176 0.000 0.656 158 A CB -0.879 18.246 19.000 0.208 0.000 0.800 158 A HN 0.325 nan 8.150 nan 0.000 0.453 159 G N -0.342 108.498 108.800 0.066 0.000 2.422 159 G HA2 0.003 3.962 3.960 -0.000 0.000 0.218 159 G HA3 0.003 3.962 3.960 -0.000 0.000 0.218 159 G C 1.461 176.344 174.900 -0.029 0.000 1.146 159 G CA 1.179 46.274 45.100 -0.008 0.000 0.769 159 G HN 0.656 nan 8.290 nan 0.000 0.547 160 G N 0.218 109.029 108.800 0.018 0.000 2.421 160 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.217 160 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.217 160 G C 1.734 176.638 174.900 0.008 0.000 1.143 160 G CA 1.062 46.169 45.100 0.010 0.000 0.784 160 G HN 0.315 nan 8.290 nan 0.000 0.541 161 V N 0.630 120.580 119.914 0.060 0.000 2.358 161 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 161 V C 2.735 178.854 176.094 0.040 0.000 1.047 161 V CA 2.040 64.392 62.300 0.086 0.000 1.035 161 V CB -0.487 31.470 31.823 0.225 0.000 0.658 161 V HN 0.388 nan 8.190 nan 0.000 0.452 162 R N 0.059 120.511 120.500 -0.079 0.000 2.083 162 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 162 R C 2.631 178.775 176.300 -0.260 0.000 1.137 162 R CA 1.983 57.805 56.100 -0.462 0.000 0.951 162 R CB -0.510 29.247 30.300 -0.905 0.000 0.851 162 R HN 0.459 nan 8.270 nan 0.000 0.434 163 S N -0.442 115.155 115.700 -0.172 0.000 2.382 163 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 163 S C 1.917 176.475 174.600 -0.070 0.000 1.027 163 S CA 1.181 59.313 58.200 -0.113 0.000 0.991 163 S CB -0.222 62.928 63.200 -0.083 0.000 0.823 163 S HN 0.549 nan 8.310 nan 0.000 0.469 164 A N 1.240 124.032 122.820 -0.046 0.000 1.902 164 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 164 A C 2.131 179.721 177.584 0.011 0.000 1.181 164 A CA 1.355 53.381 52.037 -0.019 0.000 0.623 164 A CB -0.732 18.248 19.000 -0.034 0.000 0.818 164 A HN 0.575 nan 8.150 nan 0.000 0.443 165 L N -1.084 120.147 121.223 0.014 0.000 2.201 165 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 165 L C 2.755 179.663 176.870 0.063 0.000 1.105 165 L CA 0.835 55.715 54.840 0.067 0.000 0.775 165 L CB -0.284 41.866 42.059 0.150 0.000 0.913 165 L HN 0.429 nan 8.230 nan 0.000 0.440 166 A N -0.413 122.405 122.820 -0.003 0.000 2.132 166 A HA 0.215 4.535 4.320 -0.000 0.000 0.213 166 A C 2.426 179.975 177.584 -0.058 0.000 1.154 166 A CA 0.789 52.811 52.037 -0.024 0.000 0.753 166 A CB -0.294 18.667 19.000 -0.066 0.000 0.826 166 A HN 0.293 nan 8.150 nan 0.000 0.469 167 A N -0.690 122.083 122.820 -0.078 0.000 2.131 167 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 167 A C 0.858 178.143 177.584 -0.498 0.000 1.158 167 A CA 0.953 52.851 52.037 -0.231 0.000 0.665 167 A CB -0.358 18.542 19.000 -0.167 0.000 0.795 167 A HN 0.606 nan 8.150 nan 0.000 0.460 168 H N -2.150 116.923 119.070 0.005 0.000 2.996 168 H HA 0.303 4.859 4.556 -0.000 0.000 0.368 168 H C -2.943 172.401 175.328 0.027 0.000 1.185 168 H CA -2.045 54.011 56.048 0.013 0.000 1.160 168 H CB 0.943 30.711 29.762 0.011 0.000 1.820 168 H HN -0.034 nan 8.280 nan 0.000 0.547 169 P HA 0.070 nan 4.420 nan 0.000 0.264 169 P C -0.340 177.029 177.300 0.116 0.000 1.193 169 P CA 0.253 63.416 63.100 0.104 0.000 0.763 169 P CB 0.527 32.278 31.700 0.084 0.000 0.810 170 L N 5.349 126.638 121.223 0.110 0.000 2.334 170 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 170 L C -1.629 175.299 176.870 0.097 0.000 1.013 170 L CA -2.172 52.740 54.840 0.120 0.000 0.816 170 L CB 1.131 43.284 42.059 0.156 0.000 1.278 170 L HN 0.304 nan 8.230 nan 0.000 0.431 171 P HA 0.247 nan 4.420 nan 0.000 0.272 171 P C -1.262 176.069 177.300 0.052 0.000 1.240 171 P CA -0.461 62.681 63.100 0.070 0.000 0.791 171 P CB 1.353 33.102 31.700 0.082 0.000 0.978 172 L N 0.681 121.921 121.223 0.028 0.000 2.376 172 L HA 0.692 5.032 4.340 -0.000 0.000 0.275 172 L C -0.764 176.091 176.870 -0.025 0.000 0.987 172 L CA -0.391 54.453 54.840 0.007 0.000 0.828 172 L CB 1.402 43.475 42.059 0.023 0.000 1.249 172 L HN 0.663 nan 8.230 nan 0.000 0.409 173 A N 3.493 126.269 122.820 -0.074 0.000 2.527 173 A HA 0.902 5.222 4.320 -0.000 0.000 0.293 173 A C -0.762 176.764 177.584 -0.097 0.000 1.117 173 A CA -0.319 51.657 52.037 -0.103 0.000 0.723 173 A CB 1.410 20.288 19.000 -0.205 0.000 1.313 173 A HN 0.950 nan 8.150 nan 0.000 0.411 174 A N 0.424 123.163 122.820 -0.136 0.000 2.489 174 A HA 0.466 4.786 4.320 -0.000 0.000 0.289 174 A C 0.093 177.769 177.584 0.154 0.000 1.216 174 A CA 0.088 51.943 52.037 -0.304 0.000 0.883 174 A CB -1.451 16.968 19.000 -0.968 0.000 1.110 174 A HN 0.886 nan 8.150 nan 0.000 0.523 175 C N 2.209 121.722 119.300 0.356 0.000 2.391 175 C HA 0.405 4.865 4.460 -0.000 0.000 0.339 175 C C 1.863 177.230 174.990 0.628 0.000 1.205 175 C CA -0.489 58.805 59.018 0.460 0.000 1.937 175 C CB 0.975 28.789 27.740 0.122 0.000 2.341 175 C HN 1.030 nan 8.230 nan 0.000 0.516 176 H N 0.169 119.538 119.070 0.498 0.000 2.357 176 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 176 H C 1.528 176.951 175.328 0.160 0.000 1.082 176 H CA 2.490 58.716 56.048 0.296 0.000 1.342 176 H CB 0.250 30.034 29.762 0.036 0.000 1.389 176 H HN 0.922 nan 8.280 nan 0.000 0.511 177 C N -0.517 118.950 119.300 0.277 0.000 5.812 177 C HA -0.225 4.235 4.460 -0.000 0.000 0.308 177 C C 0.557 175.759 174.990 0.354 0.000 2.271 177 C CA 1.253 60.342 59.018 0.118 0.000 2.025 177 C CB -1.660 25.961 27.740 -0.197 0.000 3.036 177 C HN 0.743 nan 8.230 nan 0.000 0.372 178 D N 0.310 120.963 120.400 0.421 0.000 2.879 178 D HA 0.273 4.913 4.640 -0.000 0.000 0.351 178 D C -2.198 174.296 176.300 0.323 0.000 1.239 178 D CA -0.950 53.241 54.000 0.317 0.000 0.771 178 D CB 0.542 41.398 40.800 0.092 0.000 1.176 178 D HN 0.344 nan 8.370 nan 0.000 0.496 179 P HA 0.097 nan 4.420 nan 0.000 0.231 179 P C 0.162 177.524 177.300 0.103 0.000 1.756 179 P CA -0.134 62.956 63.100 -0.017 0.000 0.990 179 P CB -0.289 31.564 31.700 0.256 0.000 1.973 180 L N 0.421 121.666 121.223 0.037 0.000 2.499 180 L HA 0.014 4.354 4.340 -0.000 0.000 0.281 180 L C 2.104 179.089 176.870 0.192 0.000 1.234 180 L CA -0.405 54.458 54.840 0.038 0.000 0.839 180 L CB -0.060 41.990 42.059 -0.014 0.000 1.104 180 L HN 0.209 nan 8.230 nan 0.000 0.500 181 C N 0.583 119.998 119.300 0.191 0.000 2.401 181 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 181 C C 2.383 177.566 174.990 0.321 0.000 1.233 181 C CA 0.812 60.046 59.018 0.361 0.000 1.753 181 C CB -0.998 26.930 27.740 0.313 0.000 2.029 181 C HN 0.921 nan 8.230 nan 0.000 0.478 182 E N 1.179 121.476 120.200 0.162 0.000 2.265 182 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 182 E C 1.603 178.244 176.600 0.068 0.000 0.996 182 E CA 0.718 57.174 56.400 0.093 0.000 0.832 182 E CB -0.467 29.258 29.700 0.043 0.000 0.756 182 E HN 0.584 nan 8.360 nan 0.000 0.491 183 N N -0.205 118.516 118.700 0.035 0.000 2.521 183 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 183 N C -0.642 174.695 175.510 -0.288 0.000 1.146 183 N CA 0.383 53.341 53.050 -0.153 0.000 0.893 183 N CB 0.073 38.367 38.487 -0.322 0.000 0.975 183 N HN 0.103 nan 8.380 nan 0.000 0.451 184 F N 0.610 120.542 119.950 -0.030 0.000 2.427 184 F HA 0.424 4.951 4.527 -0.000 0.000 0.346 184 F C 0.254 176.055 175.800 0.001 0.000 1.120 184 F CA -0.749 57.244 58.000 -0.011 0.000 1.033 184 F CB 1.310 40.327 39.000 0.027 0.000 1.126 184 F HN -0.300 nan 8.300 nan 0.000 0.462 185 L N 3.307 124.649 121.223 0.197 0.000 2.298 185 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 185 L C -0.967 176.016 176.870 0.189 0.000 1.013 185 L CA -0.705 54.229 54.840 0.156 0.000 0.824 185 L CB 1.461 43.601 42.059 0.135 0.000 1.221 185 L HN 0.453 nan 8.230 nan 0.000 0.418 186 D N 2.317 122.769 120.400 0.086 0.000 2.392 186 D HA 0.281 4.921 4.640 -0.000 0.000 0.228 186 D C 0.505 176.832 176.300 0.046 0.000 1.074 186 D CA -0.202 53.824 54.000 0.043 0.000 0.838 186 D CB 1.379 42.139 40.800 -0.067 0.000 1.067 186 D HN 0.619 nan 8.370 nan 0.000 0.511 187 T N 0.114 114.718 114.554 0.082 0.000 3.051 187 T HA 0.334 4.683 4.350 -0.000 0.000 0.356 187 T C 1.573 176.279 174.700 0.011 0.000 1.204 187 T CA 0.214 62.350 62.100 0.060 0.000 0.990 187 T CB 0.219 69.150 68.868 0.106 0.000 1.628 187 T HN 0.249 nan 8.240 nan 0.000 0.550 188 G N -0.658 108.145 108.800 0.005 0.000 2.430 188 G HA2 0.041 4.001 3.960 -0.000 0.000 0.216 188 G HA3 0.041 4.001 3.960 -0.000 0.000 0.216 188 G C 1.219 176.106 174.900 -0.022 0.000 1.146 188 G CA 0.372 45.464 45.100 -0.014 0.000 0.793 188 G HN 0.795 nan 8.290 nan 0.000 0.537 189 E N -1.142 119.046 120.200 -0.019 0.000 2.514 189 E HA 0.220 4.570 4.350 -0.000 0.000 0.215 189 E C 0.806 177.370 176.600 -0.059 0.000 0.946 189 E CA -0.259 56.121 56.400 -0.033 0.000 1.038 189 E CB 0.686 30.370 29.700 -0.026 0.000 1.069 189 E HN 0.531 nan 8.360 nan 0.000 0.503 193 I N 2.947 123.650 120.570 0.223 0.000 2.569 193 I HA 0.730 4.900 4.170 -0.000 0.000 0.296 193 I C -0.052 176.125 176.117 0.099 0.000 1.028 193 I CA -1.387 59.821 61.300 -0.153 0.000 1.082 193 I CB 1.367 39.096 38.000 -0.453 0.000 1.264 193 I HN 0.280 nan 8.210 nan 0.000 0.429 194 V N 0.525 120.353 119.914 -0.144 0.000 3.155 194 V HA 0.694 4.814 4.120 -0.000 0.000 0.313 194 V C -0.603 175.342 176.094 -0.248 0.000 1.162 194 V CA -0.659 61.640 62.300 -0.002 0.000 1.048 194 V CB 1.773 33.632 31.823 0.060 0.000 1.092 194 V HN 0.881 nan 8.190 nan 0.000 0.447 195 D N 0.309 120.659 120.400 -0.083 0.000 3.515 195 D HA -0.179 4.461 4.640 -0.000 0.000 0.247 195 D C -0.708 175.428 176.300 -0.273 0.000 1.084 195 D CA 1.002 54.966 54.000 -0.059 0.000 1.030 195 D CB -1.105 39.701 40.800 0.009 0.000 0.946 195 D HN 0.797 nan 8.370 nan 0.000 0.420 196 W N 1.685 122.952 121.300 -0.055 0.000 3.305 196 W HA 0.225 4.884 4.660 -0.000 0.000 0.392 196 W C 1.918 178.299 176.519 -0.229 0.000 1.121 196 W CA 0.184 57.394 57.345 -0.225 0.000 1.909 196 W CB -0.172 29.172 29.460 -0.194 0.000 1.065 196 W HN 0.399 nan 8.180 nan 0.000 0.714 197 E N -0.581 119.598 120.200 -0.035 0.000 2.204 197 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 197 E C 0.641 177.104 176.600 -0.227 0.000 0.989 197 E CA 1.181 57.496 56.400 -0.143 0.000 0.824 197 E CB -0.574 28.984 29.700 -0.236 0.000 0.756 197 E HN 0.418 nan 8.360 nan 0.000 0.477 198 Y N 1.644 121.919 120.300 -0.042 0.000 2.524 198 Y HA 0.282 4.832 4.550 -0.000 0.000 0.266 198 Y C 0.643 176.549 175.900 0.011 0.000 1.180 198 Y CA -0.468 57.647 58.100 0.025 0.000 1.244 198 Y CB 0.621 39.132 38.460 0.086 0.000 1.125 198 Y HN -0.124 nan 8.280 nan 0.000 0.524 199 S N 0.485 116.201 115.700 0.027 0.000 2.573 199 S HA 0.486 4.956 4.470 -0.000 0.000 0.277 199 S C 0.697 175.359 174.600 0.103 0.000 1.346 199 S CA 0.436 58.621 58.200 -0.025 0.000 1.034 199 S CB 0.749 63.678 63.200 -0.452 0.000 0.879 199 S HN 0.596 nan 8.310 nan 0.000 0.528 203 D N 1.423 121.778 120.400 -0.075 0.000 2.358 203 D HA 0.205 4.845 4.640 -0.000 0.000 0.258 203 D C -1.388 174.828 176.300 -0.139 0.000 1.223 203 D CA -1.494 52.490 54.000 -0.027 0.000 0.886 203 D CB 1.019 41.888 40.800 0.115 0.000 1.120 203 D HN 0.261 nan 8.370 nan 0.000 0.482 204 P HA -0.176 nan 4.420 nan 0.000 0.217 204 P C 1.554 178.690 177.300 -0.274 0.000 1.151 204 P CA 0.939 63.761 63.100 -0.464 0.000 0.849 204 P CB 0.205 31.696 31.700 -0.347 0.000 0.787 205 L N -2.007 119.164 121.223 -0.087 0.000 2.622 205 L HA -0.043 4.297 4.340 -0.000 0.000 0.233 205 L C 2.614 179.433 176.870 -0.085 0.000 1.156 205 L CA 0.504 55.316 54.840 -0.047 0.000 0.866 205 L CB -0.936 41.244 42.059 0.203 0.000 0.980 205 L HN 0.153 nan 8.230 nan 0.000 0.448 206 W N 1.933 122.902 121.300 -0.552 0.000 2.381 206 W HA -0.188 4.472 4.660 -0.000 0.000 0.301 206 W C 1.677 177.904 176.519 -0.487 0.000 1.205 206 W CA 1.401 58.267 57.345 -0.797 0.000 1.285 206 W CB -0.079 28.810 29.460 -0.952 0.000 1.133 206 W HN 0.247 nan 8.180 nan 0.000 0.521 207 D N 1.181 121.358 120.400 -0.370 0.000 2.123 207 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 207 D C 2.208 178.058 176.300 -0.750 0.000 0.992 207 D CA 1.741 55.395 54.000 -0.577 0.000 0.833 207 D CB -0.596 39.686 40.800 -0.863 0.000 0.954 207 D HN 0.141 nan 8.370 nan 0.000 0.455 208 L N 0.563 121.362 121.223 -0.707 0.000 2.017 208 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 208 L C 2.580 179.215 176.870 -0.393 0.000 1.073 208 L CA 1.798 56.343 54.840 -0.491 0.000 0.745 208 L CB -1.083 40.708 42.059 -0.447 0.000 0.894 208 L HN 0.068 nan 8.230 nan 0.000 0.432 209 G N -1.260 107.316 108.800 -0.373 0.000 2.418 209 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 209 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 209 G C 1.458 176.072 174.900 -0.477 0.000 1.158 209 G CA 0.875 45.770 45.100 -0.342 0.000 0.771 209 G HN 0.391 nan 8.290 nan 0.000 0.545 210 D N 0.252 120.250 120.400 -0.671 0.000 2.084 210 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 210 D C 2.510 178.564 176.300 -0.410 0.000 0.990 210 D CA 0.991 54.633 54.000 -0.596 0.000 0.826 210 D CB -0.192 40.208 40.800 -0.666 0.000 0.971 210 D HN 0.157 nan 8.370 nan 0.000 0.453 211 L N 0.921 121.915 121.223 -0.383 0.000 2.012 211 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 211 L C 2.490 178.857 176.870 -0.838 0.000 1.073 211 L CA 2.119 56.679 54.840 -0.467 0.000 0.748 211 L CB -1.385 40.462 42.059 -0.353 0.000 0.891 211 L HN -0.052 nan 8.230 nan 0.000 0.431 212 S N -1.358 113.839 115.700 -0.839 0.000 2.365 212 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 212 S C 1.949 176.235 174.600 -0.523 0.000 1.039 212 S CA 1.708 59.373 58.200 -0.893 0.000 1.033 212 S CB -0.434 62.500 63.200 -0.443 0.000 0.887 212 S HN 0.344 nan 8.310 nan 0.000 0.447 213 V N 1.905 121.597 119.914 -0.369 0.000 2.453 213 V HA -0.036 4.084 4.120 -0.000 0.000 0.247 213 V C 2.619 178.580 176.094 -0.221 0.000 1.048 213 V CA 1.573 63.730 62.300 -0.237 0.000 1.049 213 V CB -0.539 31.165 31.823 -0.199 0.000 0.672 213 V HN 0.438 nan 8.190 nan 0.000 0.457 214 E N 0.657 120.694 120.200 -0.272 0.000 2.107 214 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 214 E C 2.214 178.716 176.600 -0.162 0.000 0.982 214 E CA 1.305 57.581 56.400 -0.206 0.000 0.809 214 E CB -0.365 29.219 29.700 -0.194 0.000 0.756 214 E HN 0.598 nan 8.360 nan 0.000 0.459 215 G N 0.850 109.486 108.800 -0.273 0.000 2.985 215 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.209 215 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.209 215 G C 0.228 175.226 174.900 0.162 0.000 1.165 215 G CA -0.236 44.833 45.100 -0.051 0.000 0.776 215 G HN 0.144 nan 8.290 nan 0.000 0.541 216 K N -0.389 120.032 120.400 0.035 0.000 3.077 216 K HA -0.180 4.140 4.320 -0.000 0.000 0.264 216 K C -0.591 176.121 176.600 0.188 0.000 1.008 216 K CA 0.156 56.484 56.287 0.070 0.000 0.740 216 K CB -1.701 30.828 32.500 0.048 0.000 1.273 216 K HN 0.238 nan 8.250 nan 0.000 0.477 217 F N 2.187 122.064 119.950 -0.122 0.000 2.538 217 F HA 0.034 4.561 4.527 -0.000 0.000 0.371 217 F C 1.494 177.247 175.800 -0.079 0.000 1.087 217 F CA -0.876 57.053 58.000 -0.119 0.000 1.250 217 F CB 0.250 39.149 39.000 -0.168 0.000 1.110 217 F HN 0.264 nan 8.300 nan 0.000 0.570 218 N N 1.730 120.460 118.700 0.049 0.000 2.413 218 N HA 0.405 5.145 4.740 -0.000 0.000 0.266 218 N C 0.796 176.320 175.510 0.024 0.000 1.238 218 N CA -0.057 53.006 53.050 0.021 0.000 0.972 218 N CB 0.039 38.518 38.487 -0.014 0.000 1.210 218 N HN 0.493 nan 8.380 nan 0.000 0.547 219 A N 0.545 123.378 122.820 0.022 0.000 1.903 219 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 219 A C 1.820 179.414 177.584 0.016 0.000 1.191 219 A CA 2.196 54.251 52.037 0.029 0.000 0.638 219 A CB -1.573 17.444 19.000 0.029 0.000 0.823 219 A HN 0.859 nan 8.150 nan 0.000 0.451 220 N N -0.758 117.935 118.700 -0.011 0.000 2.120 220 N HA -0.182 4.557 4.740 -0.000 0.000 0.188 220 N C 2.041 177.518 175.510 -0.054 0.000 1.024 220 N CA 1.524 54.558 53.050 -0.027 0.000 0.852 220 N CB -0.212 38.251 38.487 -0.041 0.000 1.003 220 N HN 0.660 nan 8.380 nan 0.000 0.424 221 Q N 0.366 120.096 119.800 -0.118 0.000 2.084 221 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 221 Q C 1.076 177.048 176.000 -0.046 0.000 0.978 221 Q CA 1.040 56.697 55.803 -0.245 0.000 0.844 221 Q CB 0.053 28.388 28.738 -0.672 0.000 0.898 221 Q HN 0.377 nan 8.270 nan 0.000 0.426 222 D N 0.464 120.910 120.400 0.078 0.000 2.104 222 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 222 D C 1.850 178.205 176.300 0.091 0.000 0.994 222 D CA 0.998 55.078 54.000 0.133 0.000 0.830 222 D CB -0.036 40.822 40.800 0.097 0.000 0.959 222 D HN 0.177 nan 8.370 nan 0.000 0.452 223 E N 0.726 120.964 120.200 0.064 0.000 2.051 223 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 223 E C 2.021 178.664 176.600 0.071 0.000 0.991 223 E CA 0.585 57.028 56.400 0.073 0.000 0.799 223 E CB -0.351 29.380 29.700 0.052 0.000 0.748 223 E HN 0.502 nan 8.360 nan 0.000 0.449 224 E N 0.441 120.661 120.200 0.034 0.000 2.085 224 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 224 E C 1.139 177.771 176.600 0.054 0.000 0.994 224 E CA 0.188 56.603 56.400 0.026 0.000 0.801 224 E CB -0.054 29.633 29.700 -0.021 0.000 0.743 224 E HN -0.023 nan 8.360 nan 0.000 0.453 228 A N 0.344 123.230 122.820 0.110 0.000 1.968 228 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 228 A C 1.657 179.288 177.584 0.078 0.000 1.169 228 A CA 1.346 53.430 52.037 0.078 0.000 0.638 228 A CB -0.624 18.412 19.000 0.060 0.000 0.812 228 A HN 0.495 nan 8.150 nan 0.000 0.446 229 Y N -0.795 119.473 120.300 -0.055 0.000 2.163 229 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 229 Y C 1.666 177.494 175.900 -0.119 0.000 1.136 229 Y CA 1.818 59.828 58.100 -0.151 0.000 1.147 229 Y CB -0.250 37.994 38.460 -0.359 0.000 0.987 229 Y HN 0.266 nan 8.280 nan 0.000 0.509 230 F N -0.418 119.565 119.950 0.055 0.000 2.664 230 F HA 0.263 4.790 4.527 -0.000 0.000 0.296 230 F C 2.081 177.854 175.800 -0.045 0.000 1.125 230 F CA 0.831 58.816 58.000 -0.025 0.000 1.444 230 F CB -0.338 38.723 39.000 0.103 0.000 1.114 230 F HN 0.137 nan 8.300 nan 0.000 0.576 231 G N 0.041 108.930 108.800 0.148 0.000 2.136 231 G HA2 0.088 4.048 3.960 -0.000 0.000 0.242 231 G HA3 0.088 4.048 3.960 -0.000 0.000 0.242 231 G C 0.414 175.370 174.900 0.094 0.000 0.989 231 G CA -0.022 45.127 45.100 0.082 0.000 0.682 231 G HN 0.930 nan 8.290 nan 0.000 0.522 232 G N -1.414 107.472 108.800 0.143 0.000 2.387 232 G HA2 0.575 4.535 3.960 -0.000 0.000 0.294 232 G HA3 0.575 4.535 3.960 -0.000 0.000 0.294 232 G C -0.702 174.279 174.900 0.135 0.000 1.509 232 G CA 0.110 45.271 45.100 0.102 0.000 0.806 232 G HN 0.689 nan 8.290 nan 0.000 0.546 233 E N 0.171 120.421 120.200 0.083 0.000 2.502 233 E HA 0.407 4.757 4.350 -0.000 0.000 0.261 233 E C 1.030 177.661 176.600 0.052 0.000 0.974 233 E CA 0.194 56.645 56.400 0.086 0.000 0.936 233 E CB 0.633 30.361 29.700 0.046 0.000 0.926 233 E HN 0.854 nan 8.360 nan 0.000 0.459 234 A N 5.072 127.958 122.820 0.110 0.000 2.492 234 A HA 0.116 4.436 4.320 -0.000 0.000 0.236 234 A C 0.087 177.619 177.584 -0.087 0.000 1.078 234 A CA 0.284 52.312 52.037 -0.015 0.000 0.773 234 A CB 0.421 19.533 19.000 0.186 0.000 1.023 234 A HN 0.717 nan 8.150 nan 0.000 0.504 235 R N 1.209 121.598 120.500 -0.185 0.000 2.720 235 R HA 0.343 4.683 4.340 -0.000 0.000 0.272 235 R C -2.012 174.251 176.300 -0.061 0.000 0.991 235 R CA -1.835 54.194 56.100 -0.119 0.000 1.010 235 R CB 0.544 30.748 30.300 -0.159 0.000 1.141 235 R HN 0.405 nan 8.270 nan 0.000 0.494 236 P HA -0.191 nan 4.420 nan 0.000 0.217 236 P C 0.786 178.089 177.300 0.005 0.000 1.148 236 P CA 1.470 64.572 63.100 0.003 0.000 0.828 236 P CB 0.183 31.873 31.700 -0.017 0.000 0.783 237 A N -0.598 122.200 122.820 -0.037 0.000 1.970 237 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 237 A C 2.101 179.672 177.584 -0.021 0.000 1.170 237 A CA 1.237 53.248 52.037 -0.042 0.000 0.645 237 A CB -0.842 18.112 19.000 -0.077 0.000 0.816 237 A HN 0.154 nan 8.150 nan 0.000 0.447 238 E N -0.541 119.641 120.200 -0.030 0.000 2.016 238 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 238 E C 2.293 178.941 176.600 0.080 0.000 0.985 238 E CA 0.943 57.362 56.400 0.032 0.000 0.802 238 E CB -0.212 29.413 29.700 -0.124 0.000 0.762 238 E HN 0.536 nan 8.360 nan 0.000 0.448 239 R N 0.595 121.130 120.500 0.059 0.000 2.103 239 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 239 R C 2.363 178.622 176.300 -0.067 0.000 1.142 239 R CA 1.720 57.845 56.100 0.041 0.000 0.960 239 R CB -0.542 29.806 30.300 0.080 0.000 0.858 239 R HN 0.247 nan 8.270 nan 0.000 0.439 240 G N 0.236 109.032 108.800 -0.006 0.000 2.440 240 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 240 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 240 G C 1.503 176.310 174.900 -0.154 0.000 1.154 240 G CA 0.727 45.794 45.100 -0.056 0.000 0.767 240 G HN 0.325 nan 8.290 nan 0.000 0.552 241 R N -0.495 119.940 120.500 -0.108 0.000 2.075 241 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 241 R C 2.767 178.955 176.300 -0.187 0.000 1.126 241 R CA 1.097 57.082 56.100 -0.191 0.000 0.963 241 R CB -0.387 29.894 30.300 -0.032 0.000 0.858 241 R HN 0.300 nan 8.270 nan 0.000 0.435 242 V N 0.146 120.035 119.914 -0.041 0.000 2.261 242 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 242 V C 2.275 178.315 176.094 -0.089 0.000 1.047 242 V CA 1.737 64.027 62.300 -0.016 0.000 1.015 242 V CB -0.401 31.405 31.823 -0.029 0.000 0.642 242 V HN 0.143 nan 8.190 nan 0.000 0.446 243 V N -0.214 119.596 119.914 -0.174 0.000 2.332 243 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 243 V C 2.342 178.438 176.094 0.003 0.000 1.055 243 V CA 1.727 63.936 62.300 -0.152 0.000 1.038 243 V CB -0.560 31.016 31.823 -0.411 0.000 0.651 243 V HN 0.394 nan 8.190 nan 0.000 0.450 244 I N -0.784 119.725 120.570 -0.102 0.000 2.226 244 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 244 I C 2.434 178.540 176.117 -0.018 0.000 1.100 244 I CA 1.979 63.242 61.300 -0.062 0.000 1.374 244 I CB -1.024 36.797 38.000 -0.299 0.000 1.057 244 I HN 0.319 nan 8.210 nan 0.000 0.413 245 Y N 1.128 121.447 120.300 0.032 0.000 2.263 245 Y HA -0.121 4.429 4.550 -0.000 0.000 0.292 245 Y C 2.515 178.292 175.900 -0.204 0.000 1.130 245 Y CA 0.668 58.729 58.100 -0.066 0.000 1.179 245 Y CB -0.834 37.531 38.460 -0.158 0.000 0.998 245 Y HN 0.120 nan 8.280 nan 0.000 0.532 246 K N 0.506 120.882 120.400 -0.040 0.000 2.059 246 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 246 K C 1.368 177.937 176.600 -0.051 0.000 1.050 246 K CA 1.009 57.235 56.287 -0.102 0.000 0.927 246 K CB -0.492 31.957 32.500 -0.085 0.000 0.714 246 K HN 0.232 nan 8.250 nan 0.000 0.447 250 D N 1.237 121.718 120.400 0.135 0.000 2.123 250 D HA -0.116 4.523 4.640 -0.000 0.000 0.196 250 D C 1.740 178.171 176.300 0.218 0.000 0.992 250 D CA 1.782 55.874 54.000 0.153 0.000 0.833 250 D CB -0.334 40.481 40.800 0.024 0.000 0.954 250 D HN 0.521 nan 8.370 nan 0.000 0.455 251 L N 0.568 121.892 121.223 0.168 0.000 2.017 251 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 251 L C 2.225 179.239 176.870 0.239 0.000 1.073 251 L CA 1.294 56.249 54.840 0.192 0.000 0.745 251 L CB -0.827 41.311 42.059 0.132 0.000 0.894 251 L HN 0.024 nan 8.230 nan 0.000 0.432 252 L N -1.015 120.324 121.223 0.194 0.000 1.971 252 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 252 L C 2.195 179.167 176.870 0.169 0.000 1.072 252 L CA 2.276 57.184 54.840 0.112 0.000 0.758 252 L CB -0.995 41.035 42.059 -0.048 0.000 0.889 252 L HN 0.400 nan 8.230 nan 0.000 0.433 253 W N -0.657 120.825 121.300 0.305 0.000 2.388 253 W HA -0.133 4.527 4.660 -0.000 0.000 0.294 253 W C 2.518 179.326 176.519 0.482 0.000 1.212 253 W CA 1.315 58.880 57.345 0.367 0.000 1.271 253 W CB -0.843 28.782 29.460 0.276 0.000 1.126 253 W HN 0.069 nan 8.180 nan 0.000 0.535 254 T N 1.451 116.346 114.554 0.568 0.000 2.607 254 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 254 T C 1.813 176.756 174.700 0.404 0.000 1.049 254 T CA 1.823 64.207 62.100 0.473 0.000 1.162 254 T CB -0.714 68.415 68.868 0.435 0.000 0.863 254 T HN 0.062 nan 8.240 nan 0.000 0.424 255 L N -0.906 120.529 121.223 0.353 0.000 2.042 255 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 255 L C 2.427 179.324 176.870 0.044 0.000 1.076 255 L CA 1.537 56.527 54.840 0.250 0.000 0.749 255 L CB -0.528 41.729 42.059 0.331 0.000 0.893 255 L HN 0.434 nan 8.230 nan 0.000 0.432 256 W N 1.083 122.278 121.300 -0.176 0.000 2.338 256 W HA -0.156 4.504 4.660 -0.000 0.000 0.304 256 W C 2.297 178.719 176.519 -0.163 0.000 1.212 256 W CA 1.747 58.854 57.345 -0.396 0.000 1.264 256 W CB -0.440 28.933 29.460 -0.145 0.000 1.142 256 W HN 0.064 nan 8.180 nan 0.000 0.512 257 G N 0.323 109.273 108.800 0.249 0.000 2.408 257 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 257 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 257 G C 1.255 176.055 174.900 -0.166 0.000 1.150 257 G CA 1.126 46.248 45.100 0.037 0.000 0.776 257 G HN 0.217 nan 8.290 nan 0.000 0.542 258 L N 0.616 121.803 121.223 -0.060 0.000 2.083 258 L HA 0.084 4.424 4.340 -0.000 0.000 0.209 258 L C 2.749 179.472 176.870 -0.245 0.000 1.083 258 L CA 0.929 55.703 54.840 -0.110 0.000 0.752 258 L CB -0.460 41.569 42.059 -0.050 0.000 0.899 258 L HN 0.212 nan 8.230 nan 0.000 0.433 259 I N -1.132 119.222 120.570 -0.360 0.000 2.226 259 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 259 I C 2.403 178.205 176.117 -0.525 0.000 1.100 259 I CA 0.751 61.799 61.300 -0.420 0.000 1.374 259 I CB -0.258 37.435 38.000 -0.511 0.000 1.057 259 I HN 0.326 nan 8.210 nan 0.000 0.413 260 Q N 0.099 119.407 119.800 -0.820 0.000 2.079 260 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 260 Q C 2.251 177.875 176.000 -0.626 0.000 0.974 260 Q CA 1.318 56.527 55.803 -0.990 0.000 0.840 260 Q CB -0.711 26.824 28.738 -2.006 0.000 0.898 260 Q HN 0.379 nan 8.270 nan 0.000 0.430 261 L N 0.721 121.684 121.223 -0.434 0.000 2.083 261 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 261 L C 2.036 178.819 176.870 -0.145 0.000 1.083 261 L CA 1.995 56.735 54.840 -0.167 0.000 0.752 261 L CB -0.839 41.182 42.059 -0.063 0.000 0.899 261 L HN 0.154 nan 8.230 nan 0.000 0.433 262 A N -0.974 121.738 122.820 -0.180 0.000 1.968 262 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 262 A C 1.755 179.258 177.584 -0.134 0.000 1.169 262 A CA 1.389 53.343 52.037 -0.138 0.000 0.638 262 A CB -0.525 18.392 19.000 -0.138 0.000 0.812 262 A HN 0.560 nan 8.150 nan 0.000 0.446 263 N N 0.551 119.141 118.700 -0.184 0.000 2.336 263 N HA 0.051 4.791 4.740 -0.000 0.000 0.189 263 N C -0.681 174.753 175.510 -0.127 0.000 1.113 263 N CA 0.455 53.410 53.050 -0.158 0.000 0.858 263 N CB 0.056 38.424 38.487 -0.199 0.000 0.970 263 N HN 0.310 nan 8.380 nan 0.000 0.471 264 D N 0.445 120.777 120.400 -0.112 0.000 2.708 264 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 264 D C -0.292 175.992 176.300 -0.027 0.000 1.146 264 D CA 0.527 54.497 54.000 -0.050 0.000 0.662 264 D CB -1.576 39.206 40.800 -0.030 0.000 1.059 264 D HN 0.280 nan 8.370 nan 0.000 0.428 265 N N 1.099 119.756 118.700 -0.071 0.000 2.440 265 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 265 N C -1.603 174.024 175.510 0.195 0.000 1.239 265 N CA -0.981 52.078 53.050 0.015 0.000 0.909 265 N CB 0.965 39.362 38.487 -0.149 0.000 1.066 265 N HN 0.017 nan 8.380 nan 0.000 0.474 266 P HA 0.102 nan 4.420 nan 0.000 0.262 266 P C 0.970 178.320 177.300 0.084 0.000 1.304 266 P CA 0.002 63.164 63.100 0.104 0.000 0.859 266 P CB 0.417 32.150 31.700 0.055 0.000 1.310 267 V N 0.292 120.293 119.914 0.144 0.000 2.626 267 V HA -0.085 4.035 4.120 -0.000 0.000 0.252 267 V C 0.942 176.954 176.094 -0.136 0.000 1.067 267 V CA 1.905 64.235 62.300 0.051 0.000 1.081 267 V CB -0.974 30.934 31.823 0.141 0.000 0.686 267 V HN 0.349 nan 8.190 nan 0.000 0.468 268 D N -2.674 117.494 120.400 -0.387 0.000 2.792 268 D HA 0.080 4.720 4.640 -0.000 0.000 0.335 268 D C -0.994 174.990 176.300 -0.528 0.000 1.353 268 D CA -0.696 53.020 54.000 -0.473 0.000 0.839 268 D CB 0.519 41.046 40.800 -0.455 0.000 1.396 268 D HN -0.103 nan 8.370 nan 0.000 0.479 269 D N -0.162 120.058 120.400 -0.301 0.000 2.545 269 D HA 0.147 4.786 4.640 -0.000 0.000 0.227 269 D C 0.341 176.596 176.300 -0.075 0.000 1.150 269 D CA -0.334 53.592 54.000 -0.125 0.000 1.046 269 D CB -0.802 39.975 40.800 -0.038 0.000 1.098 269 D HN 0.242 nan 8.370 nan 0.000 0.502 270 F N 1.370 121.343 119.950 0.039 0.000 2.250 270 F HA -0.104 4.423 4.527 -0.000 0.000 0.301 270 F C 2.398 178.264 175.800 0.111 0.000 1.077 270 F CA 0.654 58.689 58.000 0.058 0.000 1.348 270 F CB -0.275 38.686 39.000 -0.065 0.000 1.040 270 F HN 0.268 nan 8.300 nan 0.000 0.509 271 R N 0.936 121.568 120.500 0.220 0.000 2.080 271 R HA -0.150 4.189 4.340 -0.000 0.000 0.236 271 R C 2.288 178.677 176.300 0.149 0.000 1.137 271 R CA 1.772 57.958 56.100 0.144 0.000 0.943 271 R CB -0.962 29.387 30.300 0.082 0.000 0.846 271 R HN 0.173 nan 8.270 nan 0.000 0.431 272 A N -0.718 122.179 122.820 0.128 0.000 1.902 272 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 272 A C 2.177 179.854 177.584 0.154 0.000 1.181 272 A CA 1.524 53.626 52.037 0.108 0.000 0.623 272 A CB -0.991 18.050 19.000 0.070 0.000 0.818 272 A HN 0.607 nan 8.150 nan 0.000 0.443 273 Y N 0.523 120.873 120.300 0.084 0.000 2.089 273 Y HA -0.126 4.423 4.550 -0.000 0.000 0.282 273 Y C 2.736 178.751 175.900 0.192 0.000 1.139 273 Y CA 1.661 59.840 58.100 0.131 0.000 1.123 273 Y CB -0.575 37.995 38.460 0.184 0.000 0.980 273 Y HN 0.314 nan 8.280 nan 0.000 0.493 274 A N 0.163 123.256 122.820 0.455 0.000 1.865 274 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 274 A C 1.959 179.674 177.584 0.219 0.000 1.191 274 A CA 2.151 54.395 52.037 0.346 0.000 0.623 274 A CB -1.015 18.154 19.000 0.282 0.000 0.826 274 A HN 0.564 nan 8.150 nan 0.000 0.444 275 D N -0.479 120.019 120.400 0.163 0.000 2.178 275 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 275 D C 2.033 178.421 176.300 0.146 0.000 0.980 275 D CA 1.362 55.447 54.000 0.141 0.000 0.842 275 D CB -0.626 40.230 40.800 0.093 0.000 0.948 275 D HN 0.451 nan 8.370 nan 0.000 0.472 276 G N 0.842 109.691 108.800 0.081 0.000 2.434 276 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.214 276 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.214 276 G C 1.643 176.547 174.900 0.006 0.000 1.202 276 G CA 0.269 45.381 45.100 0.021 0.000 0.788 276 G HN 0.219 nan 8.290 nan 0.000 0.539 277 R N -0.732 119.749 120.500 -0.031 0.000 2.152 277 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 277 R C 2.284 178.629 176.300 0.074 0.000 1.117 277 R CA 1.034 57.121 56.100 -0.022 0.000 0.981 277 R CB -0.470 29.800 30.300 -0.050 0.000 0.870 277 R HN 0.449 nan 8.270 nan 0.000 0.451 278 F N 1.553 121.518 119.950 0.026 0.000 2.128 278 F HA -0.039 4.488 4.527 -0.000 0.000 0.295 278 F C 2.385 178.191 175.800 0.011 0.000 1.100 278 F CA 1.229 59.254 58.000 0.042 0.000 1.260 278 F CB -0.306 38.742 39.000 0.079 0.000 1.009 278 F HN -0.048 nan 8.300 nan 0.000 0.476 279 A N 0.634 123.535 122.820 0.135 0.000 1.940 279 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 279 A C 2.351 179.876 177.584 -0.098 0.000 1.176 279 A CA 1.857 53.912 52.037 0.030 0.000 0.631 279 A CB -0.896 18.163 19.000 0.098 0.000 0.814 279 A HN 0.494 nan 8.150 nan 0.000 0.446 280 R N -0.780 119.670 120.500 -0.085 0.000 2.066 280 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 280 R C 2.377 178.575 176.300 -0.171 0.000 1.131 280 R CA 1.755 57.792 56.100 -0.104 0.000 0.955 280 R CB -0.877 29.375 30.300 -0.081 0.000 0.851 280 R HN 0.603 nan 8.270 nan 0.000 0.432 281 C N 1.135 120.305 119.300 -0.217 0.000 2.413 281 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 281 C C 2.716 177.467 174.990 -0.399 0.000 1.228 281 C CA 1.571 60.415 59.018 -0.289 0.000 1.731 281 C CB -0.862 26.701 27.740 -0.295 0.000 2.042 281 C HN 0.604 nan 8.230 nan 0.000 0.468 282 K N 0.454 120.537 120.400 -0.528 0.000 2.063 282 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 282 K C 2.184 178.614 176.600 -0.284 0.000 1.048 282 K CA 1.732 57.741 56.287 -0.464 0.000 0.928 282 K CB -0.433 31.758 32.500 -0.515 0.000 0.713 282 K HN 0.548 nan 8.250 nan 0.000 0.442 283 A N 1.604 124.293 122.820 -0.218 0.000 1.883 283 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 283 A C 1.295 178.777 177.584 -0.171 0.000 1.186 283 A CA 0.950 52.900 52.037 -0.145 0.000 0.624 283 A CB -0.615 18.326 19.000 -0.099 0.000 0.822 283 A HN 0.381 nan 8.150 nan 0.000 0.444 287 T N 0.277 114.831 114.554 0.000 0.000 2.940 287 T HA 0.109 4.458 4.350 -0.000 0.000 0.309 287 T C -1.530 173.228 174.700 0.097 0.000 1.056 287 T CA -1.127 61.002 62.100 0.049 0.000 1.137 287 T CB 0.884 69.790 68.868 0.063 0.000 0.976 287 T HN -0.187 nan 8.240 nan 0.000 0.547 288 P HA -0.021 nan 4.420 nan 0.000 0.223 288 P C 0.993 178.323 177.300 0.050 0.000 1.151 288 P CA 0.751 63.884 63.100 0.056 0.000 0.787 288 P CB 0.179 31.895 31.700 0.026 0.000 0.788 289 E N -0.593 119.644 120.200 0.063 0.000 2.085 289 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 289 E C 1.716 178.360 176.600 0.075 0.000 0.994 289 E CA 0.975 57.385 56.400 0.017 0.000 0.801 289 E CB -1.133 28.625 29.700 0.097 0.000 0.743 289 E HN 0.197 nan 8.360 nan 0.000 0.453 290 F N 1.296 121.290 119.950 0.074 0.000 2.095 290 F HA -0.262 4.264 4.527 -0.000 0.000 0.298 290 F C 2.380 178.217 175.800 0.062 0.000 1.104 290 F CA 1.765 59.839 58.000 0.124 0.000 1.232 290 F CB -0.536 38.504 39.000 0.066 0.000 0.987 290 F HN 0.068 nan 8.300 nan 0.000 0.475 291 S N -0.094 115.662 115.700 0.094 0.000 2.399 291 S HA -0.227 4.243 4.470 -0.000 0.000 0.231 291 S C 2.190 176.728 174.600 -0.104 0.000 1.022 291 S CA 1.136 59.321 58.200 -0.025 0.000 0.983 291 S CB -0.718 62.504 63.200 0.037 0.000 0.803 291 S HN 0.472 nan 8.310 nan 0.000 0.480 292 R N 0.285 120.713 120.500 -0.121 0.000 2.075 292 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 292 R C 2.363 178.538 176.300 -0.209 0.000 1.126 292 R CA 1.792 57.785 56.100 -0.179 0.000 0.963 292 R CB -0.426 29.731 30.300 -0.237 0.000 0.858 292 R HN 0.647 nan 8.270 nan 0.000 0.435 293 H N -0.583 118.393 119.070 -0.157 0.000 2.421 293 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 293 H C 1.818 176.985 175.328 -0.268 0.000 1.087 293 H CA 1.214 57.142 56.048 -0.199 0.000 1.330 293 H CB 0.159 29.791 29.762 -0.218 0.000 1.388 293 H HN 0.064 nan 8.280 nan 0.000 0.526 294 L N 0.415 121.483 121.223 -0.258 0.000 2.044 294 L HA -0.042 4.297 4.340 -0.000 0.000 0.205 294 L C 2.441 179.231 176.870 -0.133 0.000 1.075 294 L CA 1.604 56.282 54.840 -0.271 0.000 0.747 294 L CB -0.763 41.090 42.059 -0.342 0.000 0.903 294 L HN 0.241 nan 8.230 nan 0.000 0.435 295 A N -0.702 122.054 122.820 -0.108 0.000 1.978 295 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 295 A C 2.413 179.966 177.584 -0.050 0.000 1.170 295 A CA 1.757 53.755 52.037 -0.064 0.000 0.636 295 A CB -1.042 17.922 19.000 -0.060 0.000 0.810 295 A HN 0.534 nan 8.150 nan 0.000 0.448 296 A N -0.607 122.177 122.820 -0.060 0.000 1.898 296 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 296 A C 2.217 179.774 177.584 -0.045 0.000 1.181 296 A CA 1.715 53.724 52.037 -0.047 0.000 0.620 296 A CB -0.838 18.143 19.000 -0.032 0.000 0.819 296 A HN 0.379 nan 8.150 nan 0.000 0.442 297 V N 0.117 120.004 119.914 -0.046 0.000 2.358 297 V HA -0.131 3.988 4.120 -0.000 0.000 0.246 297 V C 1.809 177.920 176.094 0.028 0.000 1.047 297 V CA 1.589 63.869 62.300 -0.033 0.000 1.035 297 V CB -0.830 30.958 31.823 -0.058 0.000 0.658 297 V HN 0.569 nan 8.190 nan 0.000 0.452 300 G N 0.000 108.648 108.800 -0.254 0.000 5.446 300 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 300 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 300 G CA 0.000 44.802 45.100 -0.497 0.000 0.502 300 G HN 0.000 nan 8.290 nan 0.000 0.925