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 1j0x_1_P DATA FIRST_RESID 1 DATA SEQUENCE VKVGVNGFGR IGRLVTRAAF NSGKVDVVAI NDPFIDLHYM VYMFQYDSTH DATA SEQUENCE GKFHGTVKAE NGKLVINGKA ITIFQERDPA NIKWGDAGAE YVVESTGVFT DATA SEQUENCE TMEKAGAHLK GGAKRVIISA PSADAPMFVM GVNHEKYDNS LKIVSNASXT DATA SEQUENCE TNCLAPLAKV IHDHFGIVEG LMTTVHAITA TQKTVDGPSG KLWRDGRGAA DATA SEQUENCE QNIIPASTGA AKAVGKVIPE LNGKLTGMAF RVPTPNVSVV DLTCRLEKAA DATA SEQUENCE KYDDIKKVVK QASEGPLKGI LGYTEDQVVS CDFNSDTHSS TFDAGAGIAL DATA SEQUENCE NDHFVKLISW YDNEFGYSNR VVDLMVHMAS KE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.958 176.094 -0.227 0.000 1.182 1 V CA 0.000 62.144 62.300 -0.260 0.000 1.235 1 V CB 0.000 31.567 31.823 -0.427 0.000 1.184 2 K N 4.448 124.715 120.400 -0.222 0.000 2.339 2 K HA 0.655 4.966 4.320 -0.016 0.000 0.286 2 K C -0.736 175.767 176.600 -0.162 0.000 1.050 2 K CA -0.297 55.896 56.287 -0.156 0.000 0.956 2 K CB 1.688 34.125 32.500 -0.105 0.000 0.990 2 K HN 0.500 nan 8.250 nan 0.000 0.475 3 V N 1.662 121.503 119.914 -0.121 0.000 2.715 3 V HA 0.550 4.661 4.120 -0.016 0.000 0.310 3 V C 0.371 176.412 176.094 -0.089 0.000 1.054 3 V CA -0.866 61.371 62.300 -0.105 0.000 0.928 3 V CB 2.032 33.801 31.823 -0.090 0.000 1.007 3 V HN 0.942 nan 8.190 nan 0.000 0.437 4 G N 1.133 109.816 108.800 -0.194 0.000 2.448 4 G HA2 0.634 4.585 3.960 -0.016 0.000 0.324 4 G HA3 0.634 4.585 3.960 -0.016 0.000 0.324 4 G C -1.540 173.144 174.900 -0.360 0.000 1.203 4 G CA -0.652 44.305 45.100 -0.238 0.000 0.954 4 G HN 0.785 nan 8.290 nan 0.000 0.480 5 V N 1.497 121.369 119.914 -0.069 0.000 2.483 5 V HA 0.628 4.738 4.120 -0.016 0.000 0.297 5 V C -1.193 175.064 176.094 0.273 0.000 1.027 5 V CA -1.141 61.171 62.300 0.019 0.000 0.855 5 V CB 1.721 33.620 31.823 0.126 0.000 0.995 5 V HN 0.682 nan 8.190 nan 0.000 0.424 6 N N 4.896 123.727 118.700 0.218 0.000 2.426 6 N HA 0.738 5.468 4.740 -0.016 0.000 0.257 6 N C -0.206 175.506 175.510 0.337 0.000 1.002 6 N CA 1.147 54.445 53.050 0.413 0.000 0.942 6 N CB 1.299 40.075 38.487 0.483 0.000 1.112 6 N HN 1.501 nan 8.380 nan 0.000 0.499 7 G N 2.641 111.649 108.800 0.346 0.000 3.355 7 G HA2 -0.155 3.795 3.960 -0.016 0.000 0.686 7 G HA3 -0.155 3.795 3.960 -0.016 0.000 0.686 7 G C -0.880 174.245 174.900 0.374 0.000 1.097 7 G CA -0.809 44.483 45.100 0.321 0.000 0.881 7 G HN 0.461 nan 8.290 nan 0.000 0.550 8 F N 3.667 123.705 119.950 0.146 0.000 2.983 8 F HA 0.534 5.053 4.527 -0.015 0.000 0.307 8 F C 1.236 177.098 175.800 0.103 0.000 1.218 8 F CA -0.115 57.955 58.000 0.116 0.000 1.323 8 F CB 0.134 39.187 39.000 0.088 0.000 0.989 8 F HN 0.740 nan 8.300 nan 0.000 0.509 9 G N 0.433 109.287 108.800 0.090 0.000 2.509 9 G HA2 0.151 4.101 3.960 -0.016 0.000 0.269 9 G HA3 0.151 4.101 3.960 -0.016 0.000 0.269 9 G C 1.055 175.927 174.900 -0.047 0.000 1.416 9 G CA -0.397 44.722 45.100 0.030 0.000 1.052 9 G HN 0.081 nan 8.290 nan 0.000 0.542 10 R N -0.859 119.641 120.500 -0.000 0.000 2.112 10 R HA -0.123 4.207 4.340 -0.016 0.000 0.242 10 R C 2.406 178.716 176.300 0.018 0.000 1.137 10 R CA 1.054 57.161 56.100 0.012 0.000 0.944 10 R CB -0.930 29.408 30.300 0.063 0.000 0.857 10 R HN 0.434 nan 8.270 nan 0.000 0.435 11 I N -0.196 120.408 120.570 0.057 0.000 2.202 11 I HA -0.112 4.048 4.170 -0.016 0.000 0.242 11 I C 2.465 178.612 176.117 0.050 0.000 1.091 11 I CA 1.562 62.914 61.300 0.087 0.000 1.368 11 I CB -1.797 36.291 38.000 0.147 0.000 1.058 11 I HN 0.232 nan 8.210 nan 0.000 0.410 12 G N 1.054 109.886 108.800 0.053 0.000 2.476 12 G HA2 -0.257 3.693 3.960 -0.016 0.000 0.218 12 G HA3 -0.257 3.693 3.960 -0.016 0.000 0.218 12 G C 1.883 176.772 174.900 -0.018 0.000 1.164 12 G CA 0.481 45.631 45.100 0.083 0.000 0.768 12 G HN 0.331 nan 8.290 nan 0.000 0.560 13 R N -0.275 120.066 120.500 -0.266 0.000 2.075 13 R HA 0.132 4.463 4.340 -0.016 0.000 0.232 13 R C 2.658 178.926 176.300 -0.054 0.000 1.126 13 R CA 0.798 56.673 56.100 -0.374 0.000 0.963 13 R CB -0.490 29.473 30.300 -0.561 0.000 0.858 13 R HN 0.338 nan 8.270 nan 0.000 0.435 14 L N 0.386 121.571 121.223 -0.062 0.000 2.156 14 L HA -0.110 4.221 4.340 -0.016 0.000 0.208 14 L C 2.396 179.216 176.870 -0.084 0.000 1.095 14 L CA 0.676 55.472 54.840 -0.074 0.000 0.770 14 L CB -0.330 41.685 42.059 -0.074 0.000 0.914 14 L HN 0.005 nan 8.230 nan 0.000 0.439 15 V N -0.439 119.457 119.914 -0.031 0.000 2.358 15 V HA -0.265 3.846 4.120 -0.016 0.000 0.246 15 V C 2.558 178.666 176.094 0.024 0.000 1.047 15 V CA 2.310 64.587 62.300 -0.038 0.000 1.035 15 V CB -0.611 31.205 31.823 -0.012 0.000 0.658 15 V HN 0.463 nan 8.190 nan 0.000 0.452 16 T N -0.446 114.183 114.554 0.125 0.000 2.746 16 T HA -0.234 4.107 4.350 -0.016 0.000 0.267 16 T C 2.039 176.969 174.700 0.384 0.000 1.039 16 T CA 1.810 64.056 62.100 0.243 0.000 1.142 16 T CB -0.251 68.826 68.868 0.347 0.000 0.866 16 T HN 0.398 nan 8.240 nan 0.000 0.444 17 R N 0.883 121.602 120.500 0.365 0.000 2.081 17 R HA -0.028 4.302 4.340 -0.016 0.000 0.235 17 R C 2.606 179.039 176.300 0.222 0.000 1.131 17 R CA 1.409 57.720 56.100 0.352 0.000 0.960 17 R CB -0.451 29.907 30.300 0.097 0.000 0.856 17 R HN 0.362 nan 8.270 nan 0.000 0.436 18 A N 0.800 123.618 122.820 -0.004 0.000 1.902 18 A HA -0.117 4.194 4.320 -0.016 0.000 0.217 18 A C 2.374 179.950 177.584 -0.013 0.000 1.181 18 A CA 1.713 53.684 52.037 -0.110 0.000 0.623 18 A CB -0.834 18.016 19.000 -0.250 0.000 0.818 18 A HN 0.555 nan 8.150 nan 0.000 0.443 19 A N -1.070 121.747 122.820 -0.006 0.000 1.883 19 A HA -0.070 4.240 4.320 -0.016 0.000 0.217 19 A C 1.962 179.497 177.584 -0.081 0.000 1.186 19 A CA 1.674 53.660 52.037 -0.085 0.000 0.624 19 A CB -0.827 18.071 19.000 -0.170 0.000 0.822 19 A HN 0.467 nan 8.150 nan 0.000 0.444 20 F N -0.107 119.902 119.950 0.099 0.000 2.216 20 F HA -0.116 4.401 4.527 -0.016 0.000 0.300 20 F C 2.159 178.053 175.800 0.156 0.000 1.085 20 F CA 1.654 59.746 58.000 0.153 0.000 1.326 20 F CB -0.365 38.796 39.000 0.268 0.000 1.027 20 F HN 0.315 nan 8.300 nan 0.000 0.497 21 N N -0.950 117.934 118.700 0.306 0.000 2.463 21 N HA -0.051 4.680 4.740 -0.016 0.000 0.181 21 N C 1.535 177.107 175.510 0.103 0.000 1.078 21 N CA 0.716 53.888 53.050 0.203 0.000 0.902 21 N CB 0.101 38.699 38.487 0.185 0.000 0.970 21 N HN 0.005 nan 8.380 nan 0.000 0.451 22 S N -1.663 114.071 115.700 0.057 0.000 2.321 22 S HA 0.464 4.925 4.470 -0.016 0.000 0.188 22 S C 1.273 175.875 174.600 0.003 0.000 1.080 22 S CA 0.874 59.078 58.200 0.007 0.000 1.198 22 S CB -0.224 62.955 63.200 -0.036 0.000 0.926 22 S HN 0.560 nan 8.310 nan 0.000 0.426 23 G N 0.354 109.137 108.800 -0.028 0.000 4.259 23 G HA2 -0.042 3.909 3.960 -0.016 0.000 0.131 23 G HA3 -0.042 3.909 3.960 -0.016 0.000 0.131 23 G C 0.356 175.222 174.900 -0.057 0.000 2.033 23 G CA -0.162 44.921 45.100 -0.029 0.000 0.934 23 G HN 0.186 nan 8.290 nan 0.000 0.285 24 K N 0.654 121.022 120.400 -0.054 0.000 2.519 24 K HA 0.179 4.490 4.320 -0.016 0.000 0.196 24 K C 0.618 177.166 176.600 -0.087 0.000 1.041 24 K CA 0.638 56.887 56.287 -0.063 0.000 0.954 24 K CB 0.258 32.728 32.500 -0.049 0.000 0.774 24 K HN 0.393 nan 8.250 nan 0.000 0.480 25 V N 2.120 121.970 119.914 -0.106 0.000 2.417 25 V HA 0.220 4.330 4.120 -0.016 0.000 0.291 25 V C -1.434 174.544 176.094 -0.193 0.000 1.024 25 V CA -0.827 61.395 62.300 -0.129 0.000 0.861 25 V CB 1.514 33.270 31.823 -0.111 0.000 0.985 25 V HN 0.022 nan 8.190 nan 0.000 0.436 26 D N 5.450 125.731 120.400 -0.197 0.000 2.344 26 D HA 0.360 4.990 4.640 -0.016 0.000 0.239 26 D C -0.454 175.704 176.300 -0.236 0.000 1.064 26 D CA -0.098 53.746 54.000 -0.259 0.000 0.829 26 D CB 2.230 42.921 40.800 -0.181 0.000 1.129 26 D HN 0.377 nan 8.370 nan 0.000 0.506 27 V N 2.546 122.261 119.914 -0.331 0.000 2.432 27 V HA 0.089 4.200 4.120 -0.016 0.000 0.271 27 V C 1.406 177.458 176.094 -0.070 0.000 1.046 27 V CA -0.249 61.951 62.300 -0.167 0.000 0.945 27 V CB 1.279 33.030 31.823 -0.119 0.000 0.992 27 V HN 0.531 nan 8.190 nan 0.000 0.471 28 V N 1.843 121.752 119.914 -0.009 0.000 3.432 28 V HA 0.826 4.936 4.120 -0.016 0.000 0.298 28 V C 0.397 176.534 176.094 0.072 0.000 1.464 28 V CA 0.494 62.809 62.300 0.026 0.000 1.046 28 V CB 0.240 32.075 31.823 0.020 0.000 0.887 28 V HN 0.896 nan 8.190 nan 0.000 0.441 29 A N 0.318 123.221 122.820 0.137 0.000 2.589 29 A HA 0.873 5.183 4.320 -0.016 0.000 0.296 29 A C -1.372 176.403 177.584 0.318 0.000 1.062 29 A CA -0.467 51.711 52.037 0.234 0.000 0.686 29 A CB 1.670 20.985 19.000 0.524 0.000 1.282 29 A HN 0.318 nan 8.150 nan 0.000 0.404 30 I N 1.311 122.004 120.570 0.205 0.000 2.619 30 I HA 0.396 4.556 4.170 -0.016 0.000 0.292 30 I C -0.707 175.517 176.117 0.178 0.000 1.100 30 I CA -0.624 60.790 61.300 0.190 0.000 1.043 30 I CB 2.656 40.581 38.000 -0.126 0.000 1.239 30 I HN 0.737 nan 8.210 nan 0.000 0.420 31 N N 3.849 122.725 118.700 0.294 0.000 2.296 31 N HA 0.489 5.219 4.740 -0.016 0.000 0.294 31 N C -1.797 173.809 175.510 0.161 0.000 1.033 31 N CA -0.317 52.842 53.050 0.183 0.000 0.839 31 N CB 1.780 40.337 38.487 0.117 0.000 1.395 31 N HN 0.540 nan 8.380 nan 0.000 0.479 32 D N 3.535 123.973 120.400 0.065 0.000 2.300 32 D HA 0.146 4.776 4.640 -0.016 0.000 0.218 32 D C -2.353 173.901 176.300 -0.075 0.000 1.326 32 D CA -0.921 53.109 54.000 0.050 0.000 0.942 32 D CB 1.998 42.890 40.800 0.153 0.000 1.495 32 D HN 0.386 nan 8.370 nan 0.000 0.545 33 P HA -0.020 nan 4.420 nan 0.000 0.230 33 P C 1.026 178.135 177.300 -0.319 0.000 1.158 33 P CA 0.443 63.308 63.100 -0.391 0.000 0.769 33 P CB 0.063 31.398 31.700 -0.608 0.000 0.807 34 F N -0.352 119.679 119.950 0.136 0.000 2.678 34 F HA 0.289 4.806 4.527 -0.016 0.000 0.291 34 F C 1.510 177.429 175.800 0.199 0.000 1.123 34 F CA -0.269 57.822 58.000 0.152 0.000 1.395 34 F CB -0.323 38.766 39.000 0.149 0.000 1.121 34 F HN -0.263 nan 8.300 nan 0.000 0.592 35 I N 2.593 123.350 120.570 0.313 0.000 2.354 35 I HA 0.168 4.328 4.170 -0.016 0.000 0.286 35 I C -0.381 175.858 176.117 0.204 0.000 1.007 35 I CA -0.951 60.531 61.300 0.304 0.000 1.167 35 I CB 0.578 38.708 38.000 0.217 0.000 1.320 35 I HN 0.032 nan 8.210 nan 0.000 0.458 36 D N 5.892 126.447 120.400 0.257 0.000 2.344 36 D HA 0.002 4.632 4.640 -0.016 0.000 0.244 36 D C 1.214 177.580 176.300 0.109 0.000 1.134 36 D CA -0.606 53.485 54.000 0.152 0.000 0.930 36 D CB 1.872 42.770 40.800 0.164 0.000 1.175 36 D HN 0.331 nan 8.370 nan 0.000 0.437 37 L N 1.375 122.587 121.223 -0.019 0.000 2.011 37 L HA -0.320 4.011 4.340 -0.016 0.000 0.225 37 L C 2.282 179.094 176.870 -0.097 0.000 1.084 37 L CA 2.038 56.792 54.840 -0.143 0.000 0.791 37 L CB -1.113 40.778 42.059 -0.280 0.000 0.898 37 L HN 0.512 nan 8.230 nan 0.000 0.440 38 H N -2.192 116.941 119.070 0.104 0.000 2.421 38 H HA -0.177 4.369 4.556 -0.016 0.000 0.298 38 H C 2.098 177.592 175.328 0.276 0.000 1.087 38 H CA 1.836 57.971 56.048 0.146 0.000 1.330 38 H CB -0.340 29.485 29.762 0.105 0.000 1.388 38 H HN 0.475 nan 8.280 nan 0.000 0.526 39 Y N 1.224 121.661 120.300 0.229 0.000 2.263 39 Y HA -0.115 4.425 4.550 -0.016 0.000 0.292 39 Y C 2.493 178.588 175.900 0.326 0.000 1.130 39 Y CA 0.695 58.955 58.100 0.266 0.000 1.179 39 Y CB -0.368 38.222 38.460 0.218 0.000 0.998 39 Y HN 0.049 nan 8.280 nan 0.000 0.532 40 M N -1.484 118.277 119.600 0.269 0.000 2.117 40 M HA -0.231 4.240 4.480 -0.016 0.000 0.262 40 M C 2.065 178.544 176.300 0.299 0.000 1.065 40 M CA 1.638 57.069 55.300 0.218 0.000 1.114 40 M CB -0.648 31.882 32.600 -0.118 0.000 1.361 40 M HN 0.026 nan 8.290 nan 0.000 0.408 41 V N -0.334 119.714 119.914 0.224 0.000 2.252 41 V HA -0.317 3.794 4.120 -0.016 0.000 0.249 41 V C 2.174 178.456 176.094 0.314 0.000 1.056 41 V CA 2.256 64.690 62.300 0.223 0.000 1.022 41 V CB -0.992 30.952 31.823 0.202 0.000 0.641 41 V HN 0.431 nan 8.190 nan 0.000 0.445 42 Y N 0.297 120.767 120.300 0.284 0.000 2.114 42 Y HA -0.271 4.270 4.550 -0.016 0.000 0.284 42 Y C 2.499 178.581 175.900 0.303 0.000 1.143 42 Y CA 2.078 60.384 58.100 0.343 0.000 1.135 42 Y CB -0.316 38.401 38.460 0.430 0.000 0.980 42 Y HN 0.153 nan 8.280 nan 0.000 0.499 43 M N -1.529 118.167 119.600 0.159 0.000 2.213 43 M HA -0.160 4.311 4.480 -0.016 0.000 0.263 43 M C 1.988 178.271 176.300 -0.028 0.000 1.062 43 M CA 1.768 57.048 55.300 -0.033 0.000 1.105 43 M CB -0.464 32.111 32.600 -0.043 0.000 1.385 43 M HN 0.404 nan 8.290 nan 0.000 0.417 44 F N 0.787 120.717 119.950 -0.033 0.000 2.335 44 F HA -0.126 4.392 4.527 -0.015 0.000 0.296 44 F C 2.540 178.256 175.800 -0.141 0.000 1.091 44 F CA 1.373 59.310 58.000 -0.106 0.000 1.399 44 F CB -0.151 38.848 39.000 -0.002 0.000 1.067 44 F HN 0.108 nan 8.300 nan 0.000 0.520 45 Q N -0.617 119.146 119.800 -0.062 0.000 2.049 45 Q HA -0.139 4.191 4.340 -0.016 0.000 0.198 45 Q C -0.400 175.366 176.000 -0.390 0.000 0.971 45 Q CA 1.165 56.837 55.803 -0.219 0.000 0.833 45 Q CB -0.193 28.380 28.738 -0.274 0.000 0.896 45 Q HN 0.376 nan 8.270 nan 0.000 0.434 46 Y N 0.919 121.106 120.300 -0.189 0.000 2.328 46 Y HA 0.358 4.898 4.550 -0.016 0.000 0.337 46 Y C -0.738 175.038 175.900 -0.208 0.000 1.008 46 Y CA -1.039 56.938 58.100 -0.205 0.000 1.129 46 Y CB 1.399 39.678 38.460 -0.302 0.000 1.185 46 Y HN 0.007 nan 8.280 nan 0.000 0.476 47 D N 1.401 121.812 120.400 0.019 0.000 2.686 47 D HA 0.190 4.821 4.640 -0.016 0.000 0.249 47 D C 0.087 176.380 176.300 -0.011 0.000 1.260 47 D CA -0.073 53.918 54.000 -0.015 0.000 0.910 47 D CB 1.903 42.695 40.800 -0.014 0.000 1.323 47 D HN 0.554 nan 8.370 nan 0.000 0.561 48 S N 1.552 117.238 115.700 -0.023 0.000 2.359 48 S HA -0.184 4.277 4.470 -0.016 0.000 0.224 48 S C 1.897 176.438 174.600 -0.098 0.000 1.035 48 S CA 2.041 60.217 58.200 -0.041 0.000 1.018 48 S CB -0.039 63.142 63.200 -0.032 0.000 0.876 48 S HN 0.761 nan 8.310 nan 0.000 0.448 49 T N 0.285 114.738 114.554 -0.169 0.000 3.009 49 T HA -0.003 4.338 4.350 -0.016 0.000 0.258 49 T C 1.258 175.660 174.700 -0.498 0.000 1.063 49 T CA 0.588 62.484 62.100 -0.341 0.000 1.139 49 T CB -0.227 68.376 68.868 -0.442 0.000 0.890 49 T HN 0.464 nan 8.240 nan 0.000 0.471 50 H N 0.615 119.622 119.070 -0.105 0.000 2.586 50 H HA 0.440 4.987 4.556 -0.016 0.000 0.273 50 H C 1.469 176.698 175.328 -0.166 0.000 0.997 50 H CA 0.435 56.379 56.048 -0.173 0.000 1.177 50 H CB 0.197 29.867 29.762 -0.153 0.000 1.471 50 H HN 0.657 nan 8.280 nan 0.000 0.538 51 G N 1.554 110.325 108.800 -0.049 0.000 2.746 51 G HA2 -0.238 3.713 3.960 -0.016 0.000 0.685 51 G HA3 -0.238 3.713 3.960 -0.016 0.000 0.685 51 G C -0.402 174.470 174.900 -0.047 0.000 1.350 51 G CA -0.583 44.488 45.100 -0.049 0.000 0.837 51 G HN 0.285 nan 8.290 nan 0.000 0.564 52 K N -0.439 119.953 120.400 -0.012 0.000 2.436 52 K HA 0.309 4.619 4.320 -0.016 0.000 0.275 52 K C 0.490 177.045 176.600 -0.075 0.000 0.999 52 K CA -0.487 55.784 56.287 -0.027 0.000 0.980 52 K CB 0.192 32.705 32.500 0.021 0.000 0.919 52 K HN 0.568 nan 8.250 nan 0.000 0.484 53 F N 4.240 124.043 119.950 -0.244 0.000 2.578 53 F HA -0.029 4.489 4.527 -0.016 0.000 0.376 53 F C -0.037 175.749 175.800 -0.024 0.000 1.085 53 F CA 0.295 58.154 58.000 -0.236 0.000 1.260 53 F CB 0.193 38.997 39.000 -0.327 0.000 1.095 53 F HN 0.517 nan 8.300 nan 0.000 0.573 54 H N 5.428 123.994 119.070 -0.840 0.000 3.008 54 H HA 0.508 5.054 4.556 -0.016 0.000 0.268 54 H C 0.673 175.414 175.328 -0.978 0.000 1.323 54 H CA -0.016 55.636 56.048 -0.660 0.000 1.401 54 H CB -0.174 29.361 29.762 -0.378 0.000 1.556 54 H HN 0.929 nan 8.280 nan 0.000 0.502 55 G N 1.502 109.997 108.800 -0.508 0.000 2.339 55 G HA2 -0.020 3.930 3.960 -0.016 0.000 0.275 55 G HA3 -0.020 3.930 3.960 -0.016 0.000 0.275 55 G C -0.693 174.241 174.900 0.057 0.000 1.323 55 G CA -0.491 44.454 45.100 -0.258 0.000 0.927 55 G HN 0.479 nan 8.290 nan 0.000 0.486 56 T N -2.177 112.495 114.554 0.197 0.000 2.888 56 T HA 0.775 5.115 4.350 -0.016 0.000 0.284 56 T C -0.640 174.177 174.700 0.194 0.000 1.017 56 T CA -0.558 61.646 62.100 0.173 0.000 1.022 56 T CB 1.834 70.751 68.868 0.080 0.000 1.013 56 T HN 1.492 nan 8.240 nan 0.000 0.465 57 V N 2.317 122.312 119.914 0.135 0.000 2.668 57 V HA 0.708 4.818 4.120 -0.016 0.000 0.304 57 V C -0.435 175.683 176.094 0.040 0.000 1.071 57 V CA -0.905 61.425 62.300 0.050 0.000 0.894 57 V CB 1.787 33.685 31.823 0.125 0.000 1.008 57 V HN 1.046 nan 8.190 nan 0.000 0.425 58 K N 1.816 122.212 120.400 -0.007 0.000 2.548 58 K HA 0.866 5.176 4.320 -0.016 0.000 0.282 58 K C -1.121 175.464 176.600 -0.026 0.000 1.006 58 K CA -0.727 55.570 56.287 0.016 0.000 0.892 58 K CB 2.740 35.253 32.500 0.022 0.000 1.499 58 K HN 0.826 nan 8.250 nan 0.000 0.433 59 A N 1.799 124.617 122.820 -0.004 0.000 2.277 59 A HA 0.429 4.740 4.320 -0.016 0.000 0.318 59 A C -1.084 176.481 177.584 -0.032 0.000 1.339 59 A CA -0.377 51.608 52.037 -0.086 0.000 0.875 59 A CB 0.289 19.161 19.000 -0.214 0.000 1.158 59 A HN 0.622 nan 8.150 nan 0.000 0.514 60 E N 2.159 122.326 120.200 -0.054 0.000 2.234 60 E HA 0.272 4.613 4.350 -0.016 0.000 0.266 60 E C -0.653 175.921 176.600 -0.044 0.000 0.877 60 E CA -1.088 55.296 56.400 -0.027 0.000 0.758 60 E CB 1.221 30.911 29.700 -0.018 0.000 1.170 60 E HN 0.657 nan 8.360 nan 0.000 0.415 61 N N 1.862 120.547 118.700 -0.025 0.000 2.708 61 N HA -0.256 4.475 4.740 -0.016 0.000 0.251 61 N C 0.673 176.149 175.510 -0.057 0.000 1.017 61 N CA 1.449 54.481 53.050 -0.030 0.000 0.742 61 N CB -0.985 37.486 38.487 -0.027 0.000 0.943 61 N HN 1.056 nan 8.380 nan 0.000 0.539 62 G N -1.507 107.249 108.800 -0.073 0.000 2.162 62 G HA2 -0.349 3.602 3.960 -0.016 0.000 0.260 62 G HA3 -0.349 3.602 3.960 -0.016 0.000 0.260 62 G C 0.055 174.865 174.900 -0.150 0.000 0.976 62 G CA 0.999 46.034 45.100 -0.109 0.000 0.655 62 G HN 0.546 nan 8.290 nan 0.000 0.533 63 K N -0.808 119.508 120.400 -0.140 0.000 2.267 63 K HA 0.683 4.994 4.320 -0.016 0.000 0.246 63 K C -0.742 175.761 176.600 -0.162 0.000 0.954 63 K CA -1.187 55.005 56.287 -0.158 0.000 0.824 63 K CB 2.180 34.605 32.500 -0.126 0.000 1.167 63 K HN 0.086 nan 8.250 nan 0.000 0.431 64 L N 2.624 123.735 121.223 -0.187 0.000 2.260 64 L HA 0.229 4.560 4.340 -0.016 0.000 0.289 64 L C -1.164 175.607 176.870 -0.166 0.000 1.057 64 L CA -0.227 54.494 54.840 -0.199 0.000 0.811 64 L CB 1.065 42.962 42.059 -0.271 0.000 1.184 64 L HN 0.271 nan 8.230 nan 0.000 0.429 65 V N 7.448 127.279 119.914 -0.139 0.000 2.311 65 V HA 0.406 4.517 4.120 -0.016 0.000 0.275 65 V C 0.239 176.234 176.094 -0.166 0.000 1.022 65 V CA -0.355 61.878 62.300 -0.110 0.000 0.830 65 V CB 0.892 32.681 31.823 -0.058 0.000 1.012 65 V HN 0.575 nan 8.190 nan 0.000 0.452 66 I N 4.794 125.200 120.570 -0.273 0.000 2.362 66 I HA 0.438 4.598 4.170 -0.016 0.000 0.289 66 I C 0.410 176.325 176.117 -0.337 0.000 0.994 66 I CA -0.605 60.401 61.300 -0.491 0.000 1.158 66 I CB 1.474 38.739 38.000 -1.224 0.000 1.315 66 I HN 0.603 nan 8.210 nan 0.000 0.451 67 N N 5.007 123.652 118.700 -0.092 0.000 2.708 67 N HA -0.220 4.511 4.740 -0.016 0.000 0.249 67 N C 0.893 176.439 175.510 0.059 0.000 1.097 67 N CA 1.403 54.476 53.050 0.040 0.000 0.710 67 N CB -0.990 37.569 38.487 0.120 0.000 1.032 67 N HN 1.150 nan 8.380 nan 0.000 0.551 68 G N -2.209 106.607 108.800 0.026 0.000 2.253 68 G HA2 -0.371 3.579 3.960 -0.016 0.000 0.251 68 G HA3 -0.371 3.579 3.960 -0.016 0.000 0.251 68 G C 0.162 175.092 174.900 0.050 0.000 0.998 68 G CA 0.667 45.789 45.100 0.038 0.000 0.621 68 G HN 0.424 nan 8.290 nan 0.000 0.524 69 K N 1.805 122.262 120.400 0.095 0.000 2.312 69 K HA 0.711 5.022 4.320 -0.016 0.000 0.287 69 K C 0.598 177.239 176.600 0.069 0.000 1.062 69 K CA 0.688 57.052 56.287 0.129 0.000 0.934 69 K CB 1.098 33.776 32.500 0.296 0.000 1.027 69 K HN 0.705 nan 8.250 nan 0.000 0.478 70 A N 4.620 127.458 122.820 0.029 0.000 2.401 70 A HA 0.490 4.801 4.320 -0.016 0.000 0.259 70 A C -0.319 177.257 177.584 -0.014 0.000 1.103 70 A CA -0.344 51.685 52.037 -0.013 0.000 0.789 70 A CB -0.040 18.945 19.000 -0.025 0.000 1.035 70 A HN 0.737 nan 8.150 nan 0.000 0.491 71 I N 1.680 122.216 120.570 -0.057 0.000 2.436 71 I HA 0.220 4.380 4.170 -0.016 0.000 0.289 71 I C 0.041 176.069 176.117 -0.149 0.000 1.010 71 I CA -0.416 60.843 61.300 -0.069 0.000 1.098 71 I CB 2.261 40.222 38.000 -0.065 0.000 1.266 71 I HN 0.541 nan 8.210 nan 0.000 0.434 72 T N 6.519 120.971 114.554 -0.169 0.000 2.834 72 T HA 0.316 4.657 4.350 -0.016 0.000 0.298 72 T C 0.098 174.497 174.700 -0.503 0.000 0.966 72 T CA -0.018 61.873 62.100 -0.348 0.000 1.141 72 T CB 0.177 68.819 68.868 -0.377 0.000 0.905 72 T HN 0.159 nan 8.240 nan 0.000 0.535 73 I N 4.304 124.540 120.570 -0.556 0.000 2.377 73 I HA 0.469 4.629 4.170 -0.016 0.000 0.293 73 I C -0.321 175.422 176.117 -0.623 0.000 0.987 73 I CA -0.816 60.196 61.300 -0.480 0.000 1.185 73 I CB 0.913 38.725 38.000 -0.314 0.000 1.341 73 I HN 0.485 nan 8.210 nan 0.000 0.455 74 F N 3.944 123.798 119.950 -0.161 0.000 2.556 74 F HA 0.478 4.995 4.527 -0.016 0.000 0.327 74 F C 0.833 176.538 175.800 -0.158 0.000 1.059 74 F CA -0.598 57.287 58.000 -0.191 0.000 0.953 74 F CB 1.465 40.273 39.000 -0.319 0.000 1.227 74 F HN 0.318 nan 8.300 nan 0.000 0.478 75 Q N 0.869 120.705 119.800 0.060 0.000 2.144 75 Q HA 0.170 4.500 4.340 -0.016 0.000 0.305 75 Q C -0.823 175.136 176.000 -0.067 0.000 0.876 75 Q CA -0.191 55.597 55.803 -0.024 0.000 1.130 75 Q CB 1.073 29.796 28.738 -0.025 0.000 1.267 75 Q HN 0.554 nan 8.270 nan 0.000 0.433 76 E N 0.794 120.946 120.200 -0.080 0.000 2.331 76 E HA 0.160 4.500 4.350 -0.016 0.000 0.272 76 E C 0.623 177.159 176.600 -0.108 0.000 1.036 76 E CA -0.132 56.202 56.400 -0.111 0.000 0.864 76 E CB 1.727 31.325 29.700 -0.170 0.000 1.035 76 E HN 0.158 nan 8.360 nan 0.000 0.408 77 R N 1.175 121.622 120.500 -0.089 0.000 2.223 77 R HA -0.024 4.307 4.340 -0.016 0.000 0.198 77 R C -0.057 176.258 176.300 0.025 0.000 0.984 77 R CA 0.264 56.339 56.100 -0.042 0.000 1.018 77 R CB 0.521 30.813 30.300 -0.014 0.000 0.945 77 R HN 0.313 nan 8.270 nan 0.000 0.479 78 D N 1.021 121.389 120.400 -0.053 0.000 2.373 78 D HA 0.116 4.746 4.640 -0.016 0.000 0.227 78 D C -1.704 174.466 176.300 -0.217 0.000 1.091 78 D CA -2.550 51.381 54.000 -0.116 0.000 0.840 78 D CB 1.907 42.651 40.800 -0.093 0.000 1.060 78 D HN 0.013 nan 8.370 nan 0.000 0.502 79 P HA -0.163 nan 4.420 nan 0.000 0.220 79 P C 0.987 178.089 177.300 -0.329 0.000 1.144 79 P CA 0.671 63.531 63.100 -0.399 0.000 0.800 79 P CB 0.281 31.465 31.700 -0.859 0.000 0.772 80 A N 0.187 122.831 122.820 -0.293 0.000 2.067 80 A HA -0.131 4.179 4.320 -0.016 0.000 0.219 80 A C 1.860 179.337 177.584 -0.179 0.000 1.158 80 A CA 1.300 53.217 52.037 -0.201 0.000 0.661 80 A CB -1.428 17.477 19.000 -0.158 0.000 0.801 80 A HN 0.313 nan 8.150 nan 0.000 0.452 81 N N -0.709 117.867 118.700 -0.206 0.000 2.270 81 N HA 0.247 4.978 4.740 -0.016 0.000 0.198 81 N C -0.497 174.804 175.510 -0.348 0.000 1.117 81 N CA -0.225 52.695 53.050 -0.216 0.000 0.845 81 N CB 0.318 38.705 38.487 -0.166 0.000 0.980 81 N HN 0.421 nan 8.380 nan 0.000 0.486 82 I N 1.550 121.839 120.570 -0.468 0.000 2.371 82 I HA 0.092 4.253 4.170 -0.016 0.000 0.290 82 I C 0.294 175.857 176.117 -0.923 0.000 1.028 82 I CA -0.445 60.310 61.300 -0.908 0.000 1.345 82 I CB 0.912 38.171 38.000 -1.235 0.000 1.407 82 I HN -0.162 nan 8.210 nan 0.000 0.501 83 K N 6.569 126.323 120.400 -1.077 0.000 2.751 83 K HA 0.066 4.376 4.320 -0.016 0.000 0.252 83 K C 0.424 176.732 176.600 -0.487 0.000 1.277 83 K CA -0.008 55.910 56.287 -0.615 0.000 1.226 83 K CB -0.306 31.965 32.500 -0.381 0.000 1.658 83 K HN 0.665 nan 8.250 nan 0.000 0.303 84 W N 0.524 121.672 121.300 -0.254 0.000 2.338 84 W HA -0.195 4.456 4.660 -0.016 0.000 0.304 84 W C 2.200 178.716 176.519 -0.005 0.000 1.212 84 W CA 1.013 58.311 57.345 -0.080 0.000 1.264 84 W CB -0.366 29.075 29.460 -0.032 0.000 1.142 84 W HN 0.516 nan 8.180 nan 0.000 0.512 85 G N 0.512 109.430 108.800 0.196 0.000 2.459 85 G HA2 -0.298 3.653 3.960 -0.016 0.000 0.217 85 G HA3 -0.298 3.653 3.960 -0.016 0.000 0.217 85 G C 1.118 176.079 174.900 0.102 0.000 1.183 85 G CA 1.596 46.770 45.100 0.123 0.000 0.776 85 G HN 0.140 nan 8.290 nan 0.000 0.552 86 D N 0.999 121.449 120.400 0.084 0.000 2.178 86 D HA -0.034 4.597 4.640 -0.016 0.000 0.201 86 D C 2.652 179.033 176.300 0.134 0.000 0.980 86 D CA 1.179 55.232 54.000 0.089 0.000 0.842 86 D CB -0.303 40.544 40.800 0.078 0.000 0.948 86 D HN 0.353 nan 8.370 nan 0.000 0.472 87 A N -0.297 122.655 122.820 0.220 0.000 2.169 87 A HA 0.360 4.671 4.320 -0.016 0.000 0.212 87 A C 1.840 179.523 177.584 0.164 0.000 1.153 87 A CA 1.244 53.426 52.037 0.241 0.000 0.756 87 A CB -0.112 19.157 19.000 0.450 0.000 0.813 87 A HN 0.272 nan 8.150 nan 0.000 0.471 88 G N -2.074 106.810 108.800 0.140 0.000 2.157 88 G HA2 0.077 4.028 3.960 -0.016 0.000 0.239 88 G HA3 0.077 4.028 3.960 -0.016 0.000 0.239 88 G C 0.383 175.324 174.900 0.069 0.000 0.982 88 G CA 0.188 45.336 45.100 0.080 0.000 0.650 88 G HN 1.600 nan 8.290 nan 0.000 0.527 89 A N 0.384 123.289 122.820 0.141 0.000 2.444 89 A HA 0.629 4.940 4.320 -0.016 0.000 0.287 89 A C 1.100 178.681 177.584 -0.005 0.000 1.195 89 A CA 1.187 53.266 52.037 0.070 0.000 0.858 89 A CB 0.240 19.328 19.000 0.146 0.000 1.117 89 A HN 0.637 nan 8.150 nan 0.000 0.521 90 E N 2.387 122.531 120.200 -0.092 0.000 2.051 90 E HA -0.083 4.257 4.350 -0.016 0.000 0.189 90 E C -0.530 176.060 176.600 -0.017 0.000 0.979 90 E CA 0.877 57.202 56.400 -0.124 0.000 0.803 90 E CB -0.003 29.514 29.700 -0.306 0.000 0.761 90 E HN 0.693 nan 8.360 nan 0.000 0.451 91 Y N -0.115 120.093 120.300 -0.153 0.000 2.387 91 Y HA 0.464 5.005 4.550 -0.016 0.000 0.336 91 Y C -0.273 175.416 175.900 -0.351 0.000 1.067 91 Y CA -1.546 56.429 58.100 -0.208 0.000 1.114 91 Y CB 1.814 40.169 38.460 -0.176 0.000 1.208 91 Y HN -0.243 nan 8.280 nan 0.000 0.458 92 V N 3.588 123.331 119.914 -0.284 0.000 2.487 92 V HA 0.371 4.481 4.120 -0.016 0.000 0.298 92 V C -0.653 175.181 176.094 -0.434 0.000 1.028 92 V CA -1.024 60.892 62.300 -0.639 0.000 0.860 92 V CB 1.985 33.117 31.823 -1.152 0.000 0.991 92 V HN 0.495 nan 8.190 nan 0.000 0.427 93 V N 4.053 123.757 119.914 -0.350 0.000 2.368 93 V HA 0.284 4.394 4.120 -0.016 0.000 0.266 93 V C 0.263 176.271 176.094 -0.143 0.000 1.045 93 V CA -0.414 61.776 62.300 -0.182 0.000 0.899 93 V CB 1.328 33.095 31.823 -0.093 0.000 1.006 93 V HN 0.914 nan 8.190 nan 0.000 0.470 94 E N 4.305 124.459 120.200 -0.077 0.000 1.941 94 E HA 0.194 4.534 4.350 -0.016 0.000 0.275 94 E C 0.742 177.433 176.600 0.153 0.000 1.113 94 E CA -0.035 56.409 56.400 0.073 0.000 0.878 94 E CB 0.584 30.388 29.700 0.173 0.000 1.070 94 E HN 0.673 nan 8.360 nan 0.000 0.399 95 S N 1.245 117.048 115.700 0.173 0.000 2.663 95 S HA 0.003 4.463 4.470 -0.016 0.000 0.243 95 S C 1.282 175.985 174.600 0.172 0.000 1.009 95 S CA 0.141 58.441 58.200 0.167 0.000 0.988 95 S CB -0.127 63.163 63.200 0.149 0.000 0.896 95 S HN 0.451 nan 8.310 nan 0.000 0.502 96 T N -1.796 112.882 114.554 0.207 0.000 2.942 96 T HA 0.322 4.663 4.350 -0.016 0.000 0.265 96 T C 1.886 176.609 174.700 0.039 0.000 1.062 96 T CA 1.297 63.486 62.100 0.149 0.000 1.139 96 T CB -0.813 68.151 68.868 0.160 0.000 0.883 96 T HN 1.344 nan 8.240 nan 0.000 0.468 97 G N 0.442 109.259 108.800 0.029 0.000 2.176 97 G HA2 -0.291 3.660 3.960 -0.016 0.000 0.253 97 G HA3 -0.291 3.660 3.960 -0.016 0.000 0.253 97 G C 0.809 175.646 174.900 -0.106 0.000 0.979 97 G CA 0.547 45.640 45.100 -0.012 0.000 0.641 97 G HN 1.544 nan 8.290 nan 0.000 0.530 98 V N -3.372 116.361 119.914 -0.302 0.000 3.427 98 V HA 0.722 4.833 4.120 -0.016 0.000 0.305 98 V C 0.535 176.282 176.094 -0.579 0.000 1.412 98 V CA 0.023 62.034 62.300 -0.481 0.000 1.086 98 V CB -0.477 30.961 31.823 -0.641 0.000 0.964 98 V HN 0.378 nan 8.190 nan 0.000 0.439 99 F N 1.175 121.185 119.950 0.100 0.000 2.576 99 F HA 0.389 4.907 4.527 -0.015 0.000 0.365 99 F C 1.581 177.438 175.800 0.095 0.000 1.506 99 F CA -0.219 57.838 58.000 0.094 0.000 1.113 99 F CB 0.171 39.243 39.000 0.120 0.000 1.293 99 F HN 0.122 nan 8.300 nan 0.000 0.540 100 T N -3.814 110.846 114.554 0.177 0.000 3.088 100 T HA 0.018 4.358 4.350 -0.016 0.000 0.259 100 T C 0.990 175.761 174.700 0.117 0.000 1.122 100 T CA 0.736 62.915 62.100 0.133 0.000 1.095 100 T CB -0.461 68.453 68.868 0.078 0.000 0.930 100 T HN 0.286 nan 8.240 nan 0.000 0.508 101 T N -0.902 113.724 114.554 0.120 0.000 2.899 101 T HA 0.515 4.855 4.350 -0.016 0.000 0.284 101 T C 1.163 175.920 174.700 0.094 0.000 1.004 101 T CA -0.769 61.385 62.100 0.091 0.000 1.043 101 T CB 1.424 70.338 68.868 0.076 0.000 1.013 101 T HN 0.006 nan 8.240 nan 0.000 0.518 102 M N 0.807 120.450 119.600 0.072 0.000 2.073 102 M HA -0.132 4.339 4.480 -0.016 0.000 0.258 102 M C 2.379 178.714 176.300 0.058 0.000 1.070 102 M CA 1.912 57.252 55.300 0.066 0.000 1.103 102 M CB -0.579 32.051 32.600 0.050 0.000 1.321 102 M HN 0.910 nan 8.290 nan 0.000 0.405 103 E N 0.232 120.462 120.200 0.050 0.000 2.130 103 E HA -0.254 4.086 4.350 -0.016 0.000 0.196 103 E C 1.682 178.302 176.600 0.032 0.000 0.998 103 E CA 1.685 58.108 56.400 0.037 0.000 0.806 103 E CB -0.052 29.670 29.700 0.037 0.000 0.738 103 E HN 0.607 nan 8.360 nan 0.000 0.459 104 K N -0.426 120.012 120.400 0.064 0.000 2.128 104 K HA 0.127 4.438 4.320 -0.016 0.000 0.202 104 K C 2.218 178.812 176.600 -0.010 0.000 1.050 104 K CA 0.695 57.017 56.287 0.058 0.000 0.966 104 K CB -0.047 32.584 32.500 0.218 0.000 0.759 104 K HN 0.063 nan 8.250 nan 0.000 0.454 105 A N 1.401 124.276 122.820 0.091 0.000 2.019 105 A HA -0.065 4.245 4.320 -0.016 0.000 0.219 105 A C 2.277 179.910 177.584 0.082 0.000 1.164 105 A CA 1.686 53.806 52.037 0.138 0.000 0.644 105 A CB -1.040 18.075 19.000 0.191 0.000 0.805 105 A HN 0.412 nan 8.150 nan 0.000 0.449 106 G N -0.481 108.340 108.800 0.034 0.000 2.470 106 G HA2 0.020 3.970 3.960 -0.016 0.000 0.220 106 G HA3 0.020 3.970 3.960 -0.016 0.000 0.220 106 G C 1.605 176.493 174.900 -0.021 0.000 1.121 106 G CA 1.175 46.291 45.100 0.026 0.000 0.766 106 G HN 0.766 nan 8.290 nan 0.000 0.553 107 A N 0.703 123.445 122.820 -0.129 0.000 1.948 107 A HA -0.183 4.127 4.320 -0.016 0.000 0.220 107 A C 2.110 179.606 177.584 -0.148 0.000 1.177 107 A CA 1.766 53.683 52.037 -0.200 0.000 0.636 107 A CB -0.717 18.064 19.000 -0.366 0.000 0.815 107 A HN 0.484 nan 8.150 nan 0.000 0.449 108 H N -0.197 118.905 119.070 0.054 0.000 2.422 108 H HA -0.060 4.487 4.556 -0.016 0.000 0.298 108 H C 1.886 177.310 175.328 0.160 0.000 1.098 108 H CA 1.546 57.706 56.048 0.188 0.000 1.315 108 H CB -0.338 29.484 29.762 0.099 0.000 1.382 108 H HN 0.490 nan 8.280 nan 0.000 0.523 109 L N 0.547 121.869 121.223 0.166 0.000 2.362 109 L HA -0.116 4.215 4.340 -0.016 0.000 0.219 109 L C 2.558 179.476 176.870 0.081 0.000 1.134 109 L CA 0.796 55.704 54.840 0.113 0.000 0.807 109 L CB -0.234 41.868 42.059 0.072 0.000 0.927 109 L HN 0.138 nan 8.230 nan 0.000 0.447 110 K N 0.850 121.282 120.400 0.054 0.000 2.103 110 K HA -0.092 4.218 4.320 -0.016 0.000 0.204 110 K C 1.913 178.525 176.600 0.020 0.000 1.052 110 K CA 1.223 57.519 56.287 0.016 0.000 0.945 110 K CB -0.148 32.336 32.500 -0.026 0.000 0.722 110 K HN 0.301 nan 8.250 nan 0.000 0.443 111 G N -0.941 107.889 108.800 0.051 0.000 2.920 111 G HA2 0.119 4.069 3.960 -0.016 0.000 0.208 111 G HA3 0.119 4.069 3.960 -0.016 0.000 0.208 111 G C 0.807 175.756 174.900 0.082 0.000 1.159 111 G CA 0.494 45.603 45.100 0.016 0.000 0.784 111 G HN 0.548 nan 8.290 nan 0.000 0.535 112 G N -1.251 107.618 108.800 0.115 0.000 2.284 112 G HA2 0.155 4.105 3.960 -0.016 0.000 0.201 112 G HA3 0.155 4.105 3.960 -0.016 0.000 0.201 112 G C 0.649 175.624 174.900 0.126 0.000 0.998 112 G CA 0.144 45.308 45.100 0.106 0.000 0.651 112 G HN 1.286 nan 8.290 nan 0.000 0.489 113 A N 0.575 123.503 122.820 0.180 0.000 2.561 113 A HA 0.526 4.836 4.320 -0.016 0.000 0.234 113 A C 1.492 179.124 177.584 0.079 0.000 1.055 113 A CA 1.303 53.395 52.037 0.091 0.000 0.756 113 A CB 0.403 19.390 19.000 -0.022 0.000 0.986 113 A HN 0.213 nan 8.150 nan 0.000 0.505 114 K N 1.250 121.700 120.400 0.083 0.000 2.202 114 K HA 0.099 4.409 4.320 -0.016 0.000 0.201 114 K C 0.567 177.238 176.600 0.118 0.000 1.051 114 K CA 1.091 57.439 56.287 0.102 0.000 0.977 114 K CB 0.111 32.678 32.500 0.111 0.000 0.792 114 K HN 0.749 nan 8.250 nan 0.000 0.469 115 R N 0.056 120.643 120.500 0.144 0.000 2.698 115 R HA 0.498 4.828 4.340 -0.016 0.000 0.275 115 R C -1.257 175.005 176.300 -0.063 0.000 1.001 115 R CA -0.637 55.481 56.100 0.031 0.000 0.896 115 R CB 2.623 32.867 30.300 -0.094 0.000 1.218 115 R HN -0.245 nan 8.270 nan 0.000 0.462 116 V N 3.490 123.355 119.914 -0.083 0.000 2.531 116 V HA 0.448 4.558 4.120 -0.016 0.000 0.301 116 V C -0.790 175.244 176.094 -0.099 0.000 1.034 116 V CA -0.777 61.462 62.300 -0.101 0.000 0.865 116 V CB 1.851 33.678 31.823 0.008 0.000 0.995 116 V HN 0.517 nan 8.190 nan 0.000 0.424 117 I N 5.725 126.212 120.570 -0.137 0.000 2.328 117 I HA 0.423 4.584 4.170 -0.016 0.000 0.287 117 I C 0.004 176.110 176.117 -0.018 0.000 1.012 117 I CA -0.045 61.198 61.300 -0.095 0.000 1.195 117 I CB 1.338 39.240 38.000 -0.162 0.000 1.350 117 I HN 0.410 nan 8.210 nan 0.000 0.464 118 I N 5.268 125.869 120.570 0.051 0.000 2.337 118 I HA 0.105 4.265 4.170 -0.016 0.000 0.291 118 I C 0.937 177.135 176.117 0.134 0.000 1.046 118 I CA -0.148 61.214 61.300 0.102 0.000 1.324 118 I CB 0.812 38.886 38.000 0.123 0.000 1.409 118 I HN 0.680 nan 8.210 nan 0.000 0.494 119 S N 5.161 120.957 115.700 0.160 0.000 3.033 119 S HA 0.565 5.026 4.470 -0.016 0.000 0.258 119 S C 0.166 174.949 174.600 0.305 0.000 1.207 119 S CA -0.305 58.069 58.200 0.290 0.000 1.248 119 S CB -0.366 63.003 63.200 0.281 0.000 0.932 119 S HN 0.754 nan 8.310 nan 0.000 0.472 120 A N 0.687 123.636 122.820 0.214 0.000 2.586 120 A HA 0.742 5.053 4.320 -0.016 0.000 0.291 120 A C -3.349 174.290 177.584 0.091 0.000 1.062 120 A CA -1.593 50.505 52.037 0.102 0.000 0.666 120 A CB 0.133 19.169 19.000 0.059 0.000 1.281 120 A HN 0.299 nan 8.150 nan 0.000 0.421 121 P HA 0.307 nan 4.420 nan 0.000 0.267 121 P C -0.376 176.948 177.300 0.040 0.000 1.200 121 P CA 0.278 63.399 63.100 0.034 0.000 0.772 121 P CB 0.941 32.643 31.700 0.004 0.000 0.855 122 S N 1.265 116.986 115.700 0.035 0.000 2.526 122 S HA 0.590 5.050 4.470 -0.016 0.000 0.293 122 S C 0.952 175.564 174.600 0.020 0.000 1.092 122 S CA -0.276 57.948 58.200 0.039 0.000 0.980 122 S CB 1.029 64.262 63.200 0.055 0.000 1.048 122 S HN 0.345 nan 8.310 nan 0.000 0.483 123 A N 2.788 125.621 122.820 0.022 0.000 2.014 123 A HA 0.044 4.354 4.320 -0.016 0.000 0.218 123 A C 1.181 178.770 177.584 0.008 0.000 1.163 123 A CA 1.878 53.922 52.037 0.011 0.000 0.652 123 A CB -0.434 18.574 19.000 0.014 0.000 0.808 123 A HN 0.914 nan 8.150 nan 0.000 0.449 124 D N -2.054 118.357 120.400 0.018 0.000 2.399 124 D HA 0.358 4.988 4.640 -0.016 0.000 0.269 124 D C 0.653 176.964 176.300 0.019 0.000 1.105 124 D CA 0.403 54.411 54.000 0.014 0.000 0.844 124 D CB -0.672 40.140 40.800 0.020 0.000 1.372 124 D HN 0.302 nan 8.370 nan 0.000 0.517 125 A N 2.048 124.888 122.820 0.034 0.000 2.425 125 A HA 0.490 4.801 4.320 -0.016 0.000 0.249 125 A C -2.142 175.454 177.584 0.021 0.000 1.084 125 A CA -0.956 51.111 52.037 0.050 0.000 0.781 125 A CB -0.150 18.896 19.000 0.077 0.000 1.019 125 A HN 0.085 nan 8.150 nan 0.000 0.490 126 P HA 0.111 nan 4.420 nan 0.000 0.267 126 P C -0.647 176.524 177.300 -0.216 0.000 1.205 126 P CA 0.564 63.600 63.100 -0.107 0.000 0.765 126 P CB 0.463 32.158 31.700 -0.008 0.000 0.828 127 M N 3.429 122.799 119.600 -0.383 0.000 2.363 127 M HA 0.470 4.940 4.480 -0.016 0.000 0.343 127 M C -0.373 175.564 176.300 -0.606 0.000 1.165 127 M CA -0.302 54.826 55.300 -0.286 0.000 1.046 127 M CB 0.869 33.396 32.600 -0.121 0.000 1.648 127 M HN 0.195 nan 8.290 nan 0.000 0.452 128 F N 0.655 120.638 119.950 0.055 0.000 2.576 128 F HA 0.670 5.187 4.527 -0.016 0.000 0.313 128 F C -0.483 175.341 175.800 0.040 0.000 1.078 128 F CA -0.997 57.035 58.000 0.054 0.000 0.921 128 F CB 1.872 40.910 39.000 0.064 0.000 1.232 128 F HN 0.132 nan 8.300 nan 0.000 0.459 129 V N 4.119 124.163 119.914 0.216 0.000 2.443 129 V HA 0.281 4.391 4.120 -0.016 0.000 0.293 129 V C -0.136 176.033 176.094 0.127 0.000 1.021 129 V CA -0.906 61.473 62.300 0.131 0.000 0.848 129 V CB 1.518 33.395 31.823 0.091 0.000 0.998 129 V HN 0.621 nan 8.190 nan 0.000 0.424 130 M N 3.322 122.933 119.600 0.020 0.000 2.261 130 M HA 0.183 4.654 4.480 -0.016 0.000 0.350 130 M C 1.502 177.800 176.300 -0.004 0.000 1.343 130 M CA 1.541 56.763 55.300 -0.131 0.000 1.003 130 M CB -0.631 31.821 32.600 -0.246 0.000 1.848 130 M HN 1.096 nan 8.290 nan 0.000 0.456 131 G N 2.620 111.485 108.800 0.108 0.000 2.225 131 G HA2 -0.212 3.738 3.960 -0.016 0.000 0.254 131 G HA3 -0.212 3.738 3.960 -0.016 0.000 0.254 131 G C 0.563 175.563 174.900 0.167 0.000 0.988 131 G CA 0.337 45.535 45.100 0.164 0.000 0.625 131 G HN 0.545 nan 8.290 nan 0.000 0.527 132 V N 0.650 120.671 119.914 0.178 0.000 2.854 132 V HA 0.238 4.349 4.120 -0.016 0.000 0.236 132 V C 1.508 177.653 176.094 0.086 0.000 1.157 132 V CA 1.754 64.118 62.300 0.107 0.000 1.187 132 V CB 0.321 32.194 31.823 0.083 0.000 0.949 132 V HN 0.708 nan 8.190 nan 0.000 0.488 133 N N -0.044 118.735 118.700 0.132 0.000 2.301 133 N HA -0.040 4.690 4.740 -0.016 0.000 0.247 133 N C 1.267 176.909 175.510 0.220 0.000 1.347 133 N CA 0.134 53.250 53.050 0.111 0.000 0.844 133 N CB -0.580 37.962 38.487 0.092 0.000 1.332 133 N HN 0.674 nan 8.380 nan 0.000 0.494 134 H N 0.402 119.538 119.070 0.111 0.000 2.491 134 H HA 0.108 4.655 4.556 -0.016 0.000 0.290 134 H C 0.385 175.676 175.328 -0.062 0.000 1.050 134 H CA 0.765 56.811 56.048 -0.005 0.000 1.309 134 H CB 0.083 29.670 29.762 -0.292 0.000 1.392 134 H HN 0.138 nan 8.280 nan 0.000 0.554 135 E N 1.622 121.518 120.200 -0.508 0.000 2.268 135 E HA -0.080 4.261 4.350 -0.016 0.000 0.195 135 E C 1.651 178.282 176.600 0.051 0.000 0.995 135 E CA 0.385 56.650 56.400 -0.226 0.000 0.836 135 E CB -0.025 29.526 29.700 -0.249 0.000 0.763 135 E HN 0.602 nan 8.360 nan 0.000 0.491 136 K N 0.240 120.728 120.400 0.146 0.000 2.504 136 K HA -0.067 4.244 4.320 -0.016 0.000 0.195 136 K C 0.675 177.465 176.600 0.317 0.000 1.036 136 K CA -0.065 56.365 56.287 0.237 0.000 0.984 136 K CB -0.054 32.608 32.500 0.271 0.000 0.788 136 K HN 0.079 nan 8.250 nan 0.000 0.488 137 Y N 2.346 122.689 120.300 0.070 0.000 2.336 137 Y HA 0.048 4.589 4.550 -0.016 0.000 0.331 137 Y C -0.310 175.563 175.900 -0.045 0.000 1.211 137 Y CA -0.682 57.311 58.100 -0.178 0.000 1.346 137 Y CB 0.572 38.641 38.460 -0.651 0.000 1.271 137 Y HN 0.122 nan 8.280 nan 0.000 0.538 138 D N 1.773 121.577 120.400 -0.993 0.000 2.596 138 D HA 0.221 4.852 4.640 -0.016 0.000 0.234 138 D C -0.412 175.349 176.300 -0.898 0.000 1.181 138 D CA -0.799 52.790 54.000 -0.685 0.000 0.856 138 D CB 0.724 41.356 40.800 -0.281 0.000 1.498 138 D HN 0.439 nan 8.370 nan 0.000 0.446 139 N N -0.120 118.328 118.700 -0.420 0.000 2.588 139 N HA -0.138 4.593 4.740 -0.016 0.000 0.190 139 N C 1.298 176.709 175.510 -0.164 0.000 1.094 139 N CA 1.148 54.067 53.050 -0.219 0.000 0.921 139 N CB -0.210 38.231 38.487 -0.076 0.000 0.959 139 N HN 0.592 nan 8.380 nan 0.000 0.448 140 S N -0.288 115.296 115.700 -0.192 0.000 2.496 140 S HA 0.073 4.534 4.470 -0.016 0.000 0.224 140 S C 0.809 175.359 174.600 -0.083 0.000 0.996 140 S CA -0.186 57.953 58.200 -0.103 0.000 0.927 140 S CB -0.164 62.988 63.200 -0.080 0.000 0.774 140 S HN 0.149 nan 8.310 nan 0.000 0.524 141 L N 1.859 122.993 121.223 -0.148 0.000 2.342 141 L HA 0.385 4.715 4.340 -0.016 0.000 0.285 141 L C 0.876 177.778 176.870 0.054 0.000 1.095 141 L CA -0.580 54.242 54.840 -0.031 0.000 0.843 141 L CB 0.701 42.752 42.059 -0.014 0.000 1.201 141 L HN 0.024 nan 8.230 nan 0.000 0.445 142 K N 2.955 123.388 120.400 0.055 0.000 2.356 142 K HA 0.349 4.659 4.320 -0.016 0.000 0.195 142 K C 0.019 176.652 176.600 0.056 0.000 1.037 142 K CA 0.658 56.979 56.287 0.057 0.000 1.014 142 K CB 0.342 32.870 32.500 0.047 0.000 0.815 142 K HN 0.432 nan 8.250 nan 0.000 0.507 143 I N 1.167 121.784 120.570 0.078 0.000 2.478 143 I HA 0.270 4.431 4.170 -0.016 0.000 0.287 143 I C -0.916 175.279 176.117 0.130 0.000 1.042 143 I CA -1.219 60.130 61.300 0.081 0.000 1.067 143 I CB 2.061 40.109 38.000 0.081 0.000 1.233 143 I HN -0.292 nan 8.210 nan 0.000 0.431 144 V N 1.935 121.925 119.914 0.127 0.000 3.102 144 V HA 0.793 4.903 4.120 -0.016 0.000 0.312 144 V C -0.601 175.592 176.094 0.166 0.000 1.135 144 V CA -0.602 61.832 62.300 0.223 0.000 1.022 144 V CB 1.995 33.997 31.823 0.299 0.000 1.056 144 V HN 0.694 nan 8.190 nan 0.000 0.436 145 S N 0.677 116.501 115.700 0.207 0.000 2.513 145 S HA 0.449 4.910 4.470 -0.016 0.000 0.299 145 S C 0.109 174.822 174.600 0.188 0.000 1.087 145 S CA -0.515 57.778 58.200 0.155 0.000 1.012 145 S CB 1.512 64.776 63.200 0.108 0.000 1.044 145 S HN 1.017 nan 8.310 nan 0.000 0.485 146 N N 2.458 121.260 118.700 0.170 0.000 2.276 146 N HA 0.318 5.048 4.740 -0.016 0.000 0.212 146 N C 0.618 176.287 175.510 0.265 0.000 1.127 146 N CA 0.467 53.612 53.050 0.158 0.000 0.834 146 N CB -0.059 38.420 38.487 -0.013 0.000 1.014 146 N HN 0.919 nan 8.380 nan 0.000 0.491 147 A N 0.350 123.295 122.820 0.208 0.000 6.088 147 A HA -0.243 4.068 4.320 -0.016 0.000 0.261 147 A C 0.315 178.008 177.584 0.181 0.000 2.138 147 A CA 0.764 52.897 52.037 0.160 0.000 0.708 147 A CB -1.855 17.218 19.000 0.122 0.000 1.068 147 A HN 0.583 nan 8.150 nan 0.000 0.364 151 T N 2.699 117.215 114.554 -0.062 0.000 2.821 151 T HA -0.053 4.287 4.350 -0.016 0.000 0.267 151 T C 1.696 176.379 174.700 -0.030 0.000 1.046 151 T CA 1.633 63.709 62.100 -0.040 0.000 1.139 151 T CB -0.369 68.498 68.868 -0.002 0.000 0.871 151 T HN 0.305 nan 8.240 nan 0.000 0.454 152 N N -0.135 118.572 118.700 0.011 0.000 2.453 152 N HA -0.025 4.706 4.740 -0.016 0.000 0.183 152 N C 1.852 177.340 175.510 -0.037 0.000 1.041 152 N CA 0.486 53.564 53.050 0.046 0.000 0.900 152 N CB -0.189 38.402 38.487 0.172 0.000 0.961 152 N HN 0.408 nan 8.380 nan 0.000 0.443 153 C N -0.826 118.352 119.300 -0.202 0.000 2.519 153 C HA 0.248 4.699 4.460 -0.016 0.000 0.281 153 C C 2.294 177.179 174.990 -0.174 0.000 1.331 153 C CA -0.084 58.757 59.018 -0.296 0.000 1.725 153 C CB -0.980 26.222 27.740 -0.897 0.000 2.079 153 C HN 0.440 nan 8.230 nan 0.000 0.496 154 L N 2.103 123.225 121.223 -0.167 0.000 2.131 154 L HA 0.272 4.602 4.340 -0.016 0.000 0.206 154 L C 2.602 179.456 176.870 -0.027 0.000 1.087 154 L CA 2.355 57.146 54.840 -0.082 0.000 0.767 154 L CB -1.024 40.988 42.059 -0.078 0.000 0.917 154 L HN 0.340 nan 8.230 nan 0.000 0.441 155 A N 0.406 123.213 122.820 -0.021 0.000 1.865 155 A HA -0.124 4.186 4.320 -0.016 0.000 0.217 155 A C 0.128 177.729 177.584 0.028 0.000 1.191 155 A CA 2.099 54.139 52.037 0.006 0.000 0.623 155 A CB -2.091 16.918 19.000 0.014 0.000 0.826 155 A HN 0.435 nan 8.150 nan 0.000 0.444 156 P HA -0.143 nan 4.420 nan 0.000 0.215 156 P C 1.712 179.044 177.300 0.054 0.000 1.153 156 P CA 1.037 64.168 63.100 0.051 0.000 0.853 156 P CB -0.073 31.663 31.700 0.060 0.000 0.788 157 L N -0.302 120.953 121.223 0.053 0.000 2.027 157 L HA -0.058 4.272 4.340 -0.016 0.000 0.206 157 L C 2.235 179.146 176.870 0.069 0.000 1.074 157 L CA 2.093 56.972 54.840 0.066 0.000 0.745 157 L CB -1.584 40.530 42.059 0.091 0.000 0.898 157 L HN -0.127 nan 8.230 nan 0.000 0.433 158 A N -0.326 122.531 122.820 0.060 0.000 1.940 158 A HA -0.295 4.016 4.320 -0.016 0.000 0.219 158 A C 2.456 180.102 177.584 0.103 0.000 1.176 158 A CA 2.131 54.211 52.037 0.071 0.000 0.631 158 A CB -0.713 18.306 19.000 0.032 0.000 0.814 158 A HN 0.571 nan 8.150 nan 0.000 0.446 159 K N -0.258 120.193 120.400 0.084 0.000 2.002 159 K HA -0.117 4.194 4.320 -0.016 0.000 0.209 159 K C 1.823 178.484 176.600 0.102 0.000 1.048 159 K CA 1.841 58.186 56.287 0.097 0.000 0.930 159 K CB -0.364 32.177 32.500 0.068 0.000 0.714 159 K HN 0.210 nan 8.250 nan 0.000 0.438 160 V N 1.963 121.929 119.914 0.086 0.000 2.295 160 V HA -0.271 3.840 4.120 -0.016 0.000 0.246 160 V C 2.452 178.621 176.094 0.125 0.000 1.049 160 V CA 1.486 63.846 62.300 0.100 0.000 1.024 160 V CB -0.407 31.429 31.823 0.021 0.000 0.648 160 V HN 0.361 nan 8.190 nan 0.000 0.447 161 I N -0.053 120.596 120.570 0.133 0.000 2.226 161 I HA -0.218 3.942 4.170 -0.016 0.000 0.245 161 I C 2.419 178.677 176.117 0.234 0.000 1.100 161 I CA 2.067 63.506 61.300 0.232 0.000 1.374 161 I CB -1.456 36.681 38.000 0.228 0.000 1.057 161 I HN 0.448 nan 8.210 nan 0.000 0.413 162 H N 1.463 120.585 119.070 0.086 0.000 2.357 162 H HA -0.123 4.423 4.556 -0.016 0.000 0.301 162 H C 1.755 177.074 175.328 -0.016 0.000 1.082 162 H CA 1.743 57.824 56.048 0.055 0.000 1.342 162 H CB -0.014 29.770 29.762 0.036 0.000 1.389 162 H HN 0.187 nan 8.280 nan 0.000 0.511 163 D N -0.511 119.805 120.400 -0.139 0.000 2.123 163 D HA -0.156 4.474 4.640 -0.016 0.000 0.196 163 D C 1.957 177.974 176.300 -0.471 0.000 0.992 163 D CA 1.402 55.214 54.000 -0.314 0.000 0.833 163 D CB -0.223 40.416 40.800 -0.268 0.000 0.954 163 D HN 0.631 nan 8.370 nan 0.000 0.455 164 H N -1.886 116.924 119.070 -0.434 0.000 2.465 164 H HA 0.072 4.619 4.556 -0.015 0.000 0.289 164 H C 1.173 175.997 175.328 -0.840 0.000 1.022 164 H CA 0.709 56.305 56.048 -0.753 0.000 1.340 164 H CB 0.310 29.369 29.762 -1.173 0.000 1.437 164 H HN 0.196 nan 8.280 nan 0.000 0.539 165 F N -0.518 119.462 119.950 0.049 0.000 2.789 165 F HA 0.356 4.875 4.527 -0.014 0.000 0.320 165 F C 1.056 176.874 175.800 0.029 0.000 1.079 165 F CA 0.417 58.437 58.000 0.033 0.000 1.205 165 F CB 0.676 39.702 39.000 0.044 0.000 1.046 165 F HN 0.051 nan 8.300 nan 0.000 0.586 166 G N 2.421 111.296 108.800 0.124 0.000 3.445 166 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.680 166 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.680 166 G C -0.628 174.475 174.900 0.339 0.000 0.972 166 G CA -0.817 44.368 45.100 0.143 0.000 0.798 166 G HN 0.221 nan 8.290 nan 0.000 0.461 167 I N 3.287 124.179 120.570 0.535 0.000 2.322 167 I HA 0.110 4.270 4.170 -0.016 0.000 0.292 167 I C 1.847 178.072 176.117 0.179 0.000 1.060 167 I CA -0.779 60.686 61.300 0.275 0.000 1.309 167 I CB 1.174 39.272 38.000 0.163 0.000 1.415 167 I HN 0.334 nan 8.210 nan 0.000 0.492 168 V N 5.633 125.641 119.914 0.158 0.000 2.307 168 V HA -0.125 3.986 4.120 -0.016 0.000 0.245 168 V C 0.753 176.890 176.094 0.072 0.000 1.045 168 V CA 1.490 63.856 62.300 0.110 0.000 1.024 168 V CB -0.735 31.149 31.823 0.101 0.000 0.651 168 V HN 0.944 nan 8.190 nan 0.000 0.449 169 E N -1.440 118.810 120.200 0.084 0.000 2.388 169 E HA 0.574 4.915 4.350 -0.016 0.000 0.281 169 E C -0.690 175.963 176.600 0.088 0.000 1.046 169 E CA -0.402 56.036 56.400 0.064 0.000 0.825 169 E CB 1.714 31.448 29.700 0.056 0.000 1.243 169 E HN 0.160 nan 8.360 nan 0.000 0.438 170 G N 1.079 109.917 108.800 0.063 0.000 2.718 170 G HA2 0.592 4.542 3.960 -0.016 0.000 0.295 170 G HA3 0.592 4.542 3.960 -0.016 0.000 0.295 170 G C -1.687 173.240 174.900 0.045 0.000 1.421 170 G CA -0.866 44.275 45.100 0.067 0.000 0.902 170 G HN 0.364 nan 8.290 nan 0.000 0.501 171 L N 1.113 122.363 121.223 0.045 0.000 2.409 171 L HA 0.653 4.984 4.340 -0.016 0.000 0.272 171 L C 0.014 176.891 176.870 0.012 0.000 0.980 171 L CA -0.820 54.036 54.840 0.027 0.000 0.826 171 L CB 2.202 44.286 42.059 0.042 0.000 1.268 171 L HN 0.821 nan 8.230 nan 0.000 0.407 172 M N 1.236 120.835 119.600 -0.002 0.000 2.664 172 M HA 0.811 5.281 4.480 -0.016 0.000 0.314 172 M C -0.851 175.443 176.300 -0.010 0.000 1.200 172 M CA -0.120 55.176 55.300 -0.007 0.000 0.916 172 M CB 2.285 34.877 32.600 -0.013 0.000 1.717 172 M HN 0.274 nan 8.290 nan 0.000 0.470 173 T N 0.564 115.120 114.554 0.003 0.000 2.916 173 T HA 0.565 4.906 4.350 -0.016 0.000 0.298 173 T C -1.300 173.427 174.700 0.045 0.000 1.031 173 T CA -0.628 61.482 62.100 0.017 0.000 0.993 173 T CB 1.835 70.751 68.868 0.080 0.000 1.045 173 T HN 0.826 nan 8.240 nan 0.000 0.454 174 T N 2.236 116.834 114.554 0.073 0.000 2.815 174 T HA 0.504 4.844 4.350 -0.016 0.000 0.289 174 T C -0.561 174.244 174.700 0.176 0.000 1.000 174 T CA -0.502 61.682 62.100 0.140 0.000 0.958 174 T CB 0.355 69.363 68.868 0.233 0.000 0.944 174 T HN 0.335 nan 8.240 nan 0.000 0.442 175 V N 6.883 126.878 119.914 0.136 0.000 2.372 175 V HA 0.284 4.394 4.120 -0.016 0.000 0.261 175 V C 0.236 176.395 176.094 0.109 0.000 1.055 175 V CA -0.495 61.896 62.300 0.151 0.000 0.930 175 V CB -0.440 31.423 31.823 0.066 0.000 1.031 175 V HN 0.907 nan 8.190 nan 0.000 0.479 176 H N 3.298 122.409 119.070 0.068 0.000 2.472 176 H HA 0.706 5.252 4.556 -0.016 0.000 0.338 176 H C 0.373 175.710 175.328 0.016 0.000 1.133 176 H CA 0.037 56.097 56.048 0.020 0.000 1.216 176 H CB 1.483 31.268 29.762 0.038 0.000 1.497 176 H HN 0.803 nan 8.280 nan 0.000 0.500 177 A N 4.552 127.315 122.820 -0.095 0.000 2.386 177 A HA 0.157 4.468 4.320 -0.016 0.000 0.246 177 A C 0.167 177.858 177.584 0.177 0.000 1.089 177 A CA -0.517 51.530 52.037 0.016 0.000 0.790 177 A CB 0.119 19.065 19.000 -0.089 0.000 1.042 177 A HN 0.739 nan 8.150 nan 0.000 0.497 178 I N 0.633 121.263 120.570 0.100 0.000 2.872 178 I HA 0.095 4.256 4.170 -0.016 0.000 0.291 178 I C 0.398 176.579 176.117 0.106 0.000 1.216 178 I CA 1.358 62.713 61.300 0.093 0.000 1.424 178 I CB 0.391 38.422 38.000 0.052 0.000 1.351 178 I HN 0.714 nan 8.210 nan 0.000 0.592 179 T N 6.535 121.139 114.554 0.084 0.000 2.901 179 T HA 0.487 4.828 4.350 -0.016 0.000 0.293 179 T C 0.882 175.609 174.700 0.045 0.000 1.084 179 T CA 0.018 62.160 62.100 0.070 0.000 1.008 179 T CB 1.746 70.639 68.868 0.043 0.000 1.170 179 T HN 0.610 nan 8.240 nan 0.000 0.509 180 A N 0.651 123.496 122.820 0.043 0.000 2.186 180 A HA -0.040 4.271 4.320 -0.016 0.000 0.219 180 A C 2.022 179.622 177.584 0.026 0.000 1.159 180 A CA 1.682 53.740 52.037 0.036 0.000 0.680 180 A CB -1.033 17.991 19.000 0.040 0.000 0.787 180 A HN 0.790 nan 8.150 nan 0.000 0.467 181 T N 0.098 114.662 114.554 0.018 0.000 3.023 181 T HA -0.002 4.338 4.350 -0.016 0.000 0.266 181 T C 1.056 175.765 174.700 0.014 0.000 1.093 181 T CA 0.600 62.706 62.100 0.010 0.000 1.129 181 T CB -0.035 68.831 68.868 -0.004 0.000 0.899 181 T HN 0.648 nan 8.240 nan 0.000 0.491 182 Q N 0.831 120.643 119.800 0.020 0.000 2.407 182 Q HA 0.298 4.629 4.340 -0.016 0.000 0.214 182 Q C -0.152 175.861 176.000 0.023 0.000 1.043 182 Q CA -0.278 55.539 55.803 0.024 0.000 0.983 182 Q CB 0.589 29.345 28.738 0.031 0.000 1.211 182 Q HN 0.009 nan 8.270 nan 0.000 0.564 183 K N 0.528 120.941 120.400 0.023 0.000 2.203 183 K HA 0.196 4.506 4.320 -0.016 0.000 0.251 183 K C 0.784 177.395 176.600 0.018 0.000 0.944 183 K CA -0.210 56.088 56.287 0.018 0.000 0.829 183 K CB 1.664 34.173 32.500 0.014 0.000 1.125 183 K HN 0.788 nan 8.250 nan 0.000 0.430 184 T N -2.404 112.160 114.554 0.016 0.000 2.867 184 T HA -0.027 4.314 4.350 -0.016 0.000 0.268 184 T C 1.178 175.885 174.700 0.011 0.000 1.057 184 T CA 0.723 62.832 62.100 0.015 0.000 1.136 184 T CB -0.304 68.572 68.868 0.014 0.000 0.874 184 T HN 0.424 nan 8.240 nan 0.000 0.466 185 V N -1.994 117.925 119.914 0.008 0.000 3.078 185 V HA 0.557 4.667 4.120 -0.016 0.000 0.311 185 V C -1.596 174.498 176.094 0.000 0.000 1.138 185 V CA -1.627 60.675 62.300 0.004 0.000 1.007 185 V CB 1.672 33.495 31.823 0.000 0.000 1.045 185 V HN -0.066 nan 8.190 nan 0.000 0.432 186 D N 2.475 122.874 120.400 -0.003 0.000 2.854 186 D HA 0.410 5.041 4.640 -0.016 0.000 0.243 186 D C 0.463 176.752 176.300 -0.019 0.000 1.243 186 D CA 2.013 56.007 54.000 -0.010 0.000 0.883 186 D CB 0.300 41.090 40.800 -0.017 0.000 1.145 186 D HN 1.157 nan 8.370 nan 0.000 0.555 187 G N 2.107 110.896 108.800 -0.017 0.000 2.733 187 G HA2 0.656 4.606 3.960 -0.016 0.000 0.288 187 G HA3 0.656 4.606 3.960 -0.016 0.000 0.288 187 G C -2.812 172.069 174.900 -0.031 0.000 1.373 187 G CA -1.160 43.926 45.100 -0.023 0.000 0.895 187 G HN 0.205 nan 8.290 nan 0.000 0.479 188 P HA 0.325 nan 4.420 nan 0.000 0.275 188 P C -0.535 176.765 177.300 0.001 0.000 1.227 188 P CA -0.028 63.050 63.100 -0.037 0.000 0.781 188 P CB 1.775 33.454 31.700 -0.035 0.000 0.906 189 S N 1.454 117.169 115.700 0.025 0.000 2.777 189 S HA 0.347 4.808 4.470 -0.016 0.000 0.140 189 S C 1.275 175.988 174.600 0.189 0.000 1.233 189 S CA -0.037 58.214 58.200 0.085 0.000 1.157 189 S CB -0.910 62.346 63.200 0.092 0.000 1.600 189 S HN 0.560 nan 8.310 nan 0.000 0.432 190 G N 2.801 111.697 108.800 0.160 0.000 2.499 190 G HA2 -0.183 3.767 3.960 -0.016 0.000 0.221 190 G HA3 -0.183 3.767 3.960 -0.016 0.000 0.221 190 G C 1.531 176.619 174.900 0.313 0.000 1.109 190 G CA 0.741 46.004 45.100 0.271 0.000 0.749 190 G HN 0.509 nan 8.290 nan 0.000 0.568 191 K N -0.396 120.111 120.400 0.178 0.000 2.078 191 K HA 0.204 4.514 4.320 -0.016 0.000 0.203 191 K C 0.845 177.466 176.600 0.035 0.000 1.043 191 K CA 0.431 56.765 56.287 0.077 0.000 0.960 191 K CB -0.080 32.443 32.500 0.040 0.000 0.761 191 K HN 0.284 nan 8.250 nan 0.000 0.448 192 L N 0.949 122.232 121.223 0.101 0.000 2.445 192 L HA 0.219 4.549 4.340 -0.016 0.000 0.252 192 L C 0.344 177.346 176.870 0.220 0.000 1.105 192 L CA -0.700 54.184 54.840 0.073 0.000 0.943 192 L CB 0.784 42.863 42.059 0.033 0.000 1.277 192 L HN 0.029 nan 8.230 nan 0.000 0.465 193 W N 1.356 122.653 121.300 -0.006 0.000 2.290 193 W HA -0.217 4.432 4.660 -0.017 0.000 0.311 193 W C 2.322 178.842 176.519 0.001 0.000 1.238 193 W CA 1.162 58.505 57.345 -0.002 0.000 1.255 193 W CB -0.590 28.869 29.460 -0.001 0.000 1.145 193 W HN 0.484 nan 8.180 nan 0.000 0.506 194 R N -0.504 120.132 120.500 0.226 0.000 2.096 194 R HA -0.134 4.196 4.340 -0.016 0.000 0.235 194 R C 1.428 177.785 176.300 0.094 0.000 1.127 194 R CA 1.494 57.674 56.100 0.133 0.000 0.968 194 R CB -0.790 29.565 30.300 0.092 0.000 0.861 194 R HN 0.126 nan 8.270 nan 0.000 0.440 195 D N -0.092 120.358 120.400 0.084 0.000 2.378 195 D HA -0.056 4.574 4.640 -0.016 0.000 0.222 195 D C 1.628 177.960 176.300 0.053 0.000 0.980 195 D CA 0.930 54.964 54.000 0.057 0.000 0.907 195 D CB -0.093 40.731 40.800 0.040 0.000 0.899 195 D HN 0.417 nan 8.370 nan 0.000 0.527 196 G N 0.042 108.880 108.800 0.063 0.000 2.777 196 G HA2 -0.081 3.870 3.960 -0.016 0.000 0.211 196 G HA3 -0.081 3.870 3.960 -0.016 0.000 0.211 196 G C 0.905 175.819 174.900 0.024 0.000 1.149 196 G CA -0.241 44.881 45.100 0.037 0.000 0.785 196 G HN 0.027 nan 8.290 nan 0.000 0.536 197 R N 0.808 121.329 120.500 0.035 0.000 2.594 197 R HA 0.257 4.588 4.340 -0.016 0.000 0.272 197 R C 0.824 177.139 176.300 0.026 0.000 1.074 197 R CA -0.527 55.590 56.100 0.027 0.000 1.105 197 R CB -0.029 30.294 30.300 0.039 0.000 1.008 197 R HN 0.071 nan 8.270 nan 0.000 0.472 198 G N 0.953 109.764 108.800 0.018 0.000 2.097 198 G HA2 0.067 4.017 3.960 -0.016 0.000 0.256 198 G HA3 0.067 4.017 3.960 -0.016 0.000 0.256 198 G C 1.096 176.011 174.900 0.025 0.000 1.082 198 G CA 0.405 45.515 45.100 0.018 0.000 0.956 198 G HN 0.702 nan 8.290 nan 0.000 0.420 199 A N 3.596 126.432 122.820 0.026 0.000 1.877 199 A HA 0.130 4.440 4.320 -0.016 0.000 0.216 199 A C 2.764 180.365 177.584 0.030 0.000 1.186 199 A CA 2.289 54.345 52.037 0.033 0.000 0.620 199 A CB -0.536 18.484 19.000 0.033 0.000 0.822 199 A HN 1.398 nan 8.150 nan 0.000 0.443 200 A N -0.903 121.931 122.820 0.022 0.000 2.067 200 A HA -0.104 4.206 4.320 -0.016 0.000 0.219 200 A C 2.021 179.614 177.584 0.015 0.000 1.158 200 A CA 1.467 53.514 52.037 0.017 0.000 0.661 200 A CB -0.371 18.636 19.000 0.012 0.000 0.801 200 A HN 0.689 nan 8.150 nan 0.000 0.452 201 Q N -0.548 119.262 119.800 0.016 0.000 2.339 201 Q HA 0.069 4.400 4.340 -0.016 0.000 0.205 201 Q C -0.215 175.795 176.000 0.016 0.000 0.925 201 Q CA 0.478 56.289 55.803 0.013 0.000 0.898 201 Q CB 0.112 28.857 28.738 0.011 0.000 1.013 201 Q HN 0.725 nan 8.270 nan 0.000 0.504 202 N N -0.118 118.596 118.700 0.025 0.000 2.402 202 N HA 0.453 5.184 4.740 -0.016 0.000 0.294 202 N C -1.206 174.329 175.510 0.042 0.000 1.203 202 N CA -0.596 52.473 53.050 0.032 0.000 0.838 202 N CB 1.906 40.418 38.487 0.042 0.000 1.306 202 N HN -0.069 nan 8.380 nan 0.000 0.510 203 I N 1.660 122.256 120.570 0.043 0.000 2.312 203 I HA 0.340 4.500 4.170 -0.016 0.000 0.290 203 I C -0.722 175.472 176.117 0.128 0.000 1.008 203 I CA -0.351 60.985 61.300 0.060 0.000 1.226 203 I CB 0.566 38.553 38.000 -0.021 0.000 1.371 203 I HN 0.298 nan 8.210 nan 0.000 0.468 204 I N 8.808 129.481 120.570 0.171 0.000 2.382 204 I HA 0.339 4.499 4.170 -0.016 0.000 0.286 204 I C -2.365 173.870 176.117 0.196 0.000 1.002 204 I CA -2.080 59.318 61.300 0.163 0.000 1.135 204 I CB 1.657 39.718 38.000 0.101 0.000 1.288 204 I HN 0.222 nan 8.210 nan 0.000 0.448 205 P HA 0.312 nan 4.420 nan 0.000 0.271 205 P C -0.891 176.372 177.300 -0.061 0.000 1.218 205 P CA -0.149 62.946 63.100 -0.008 0.000 0.780 205 P CB 1.013 32.726 31.700 0.021 0.000 0.901 206 A N 1.517 124.246 122.820 -0.152 0.000 2.612 206 A HA 0.635 4.946 4.320 -0.016 0.000 0.293 206 A C -0.456 177.046 177.584 -0.137 0.000 1.075 206 A CA -0.481 51.493 52.037 -0.105 0.000 0.680 206 A CB 0.896 19.852 19.000 -0.073 0.000 1.279 206 A HN 0.483 nan 8.150 nan 0.000 0.411 207 S N 0.070 115.708 115.700 -0.103 0.000 2.632 207 S HA 0.824 5.285 4.470 -0.016 0.000 0.271 207 S C -0.047 174.499 174.600 -0.090 0.000 1.260 207 S CA 0.087 58.227 58.200 -0.099 0.000 1.010 207 S CB 1.579 64.730 63.200 -0.080 0.000 0.965 207 S HN 1.856 nan 8.310 nan 0.000 0.534 208 T N -0.203 114.303 114.554 -0.081 0.000 3.041 208 T HA 0.565 4.905 4.350 -0.016 0.000 0.321 208 T C 0.471 175.138 174.700 -0.055 0.000 1.184 208 T CA -0.142 61.916 62.100 -0.069 0.000 1.050 208 T CB 0.998 69.827 68.868 -0.065 0.000 1.159 208 T HN 0.958 nan 8.240 nan 0.000 0.469 209 G N 1.557 110.328 108.800 -0.048 0.000 3.284 209 G HA2 0.440 4.390 3.960 -0.016 0.000 0.236 209 G HA3 0.440 4.390 3.960 -0.016 0.000 0.236 209 G C 1.434 176.313 174.900 -0.036 0.000 1.158 209 G CA 0.573 45.649 45.100 -0.040 0.000 0.774 209 G HN 0.977 nan 8.290 nan 0.000 0.545 210 A N 1.277 124.076 122.820 -0.035 0.000 1.908 210 A HA 0.168 4.479 4.320 -0.016 0.000 0.218 210 A C 2.755 180.319 177.584 -0.033 0.000 1.181 210 A CA 2.234 54.252 52.037 -0.031 0.000 0.627 210 A CB -0.640 18.345 19.000 -0.026 0.000 0.818 210 A HN 0.687 nan 8.150 nan 0.000 0.445 211 A N -0.357 122.443 122.820 -0.033 0.000 1.877 211 A HA -0.169 4.141 4.320 -0.016 0.000 0.216 211 A C 2.153 179.718 177.584 -0.032 0.000 1.186 211 A CA 2.010 54.029 52.037 -0.031 0.000 0.620 211 A CB -0.473 18.511 19.000 -0.028 0.000 0.822 211 A HN 0.556 nan 8.150 nan 0.000 0.443 212 K N -0.288 120.093 120.400 -0.032 0.000 2.097 212 K HA -0.063 4.247 4.320 -0.016 0.000 0.206 212 K C 2.050 178.630 176.600 -0.034 0.000 1.049 212 K CA 1.128 57.396 56.287 -0.032 0.000 0.933 212 K CB -0.307 32.174 32.500 -0.032 0.000 0.717 212 K HN 0.365 nan 8.250 nan 0.000 0.442 213 A N 0.627 123.427 122.820 -0.033 0.000 1.972 213 A HA -0.092 4.219 4.320 -0.016 0.000 0.219 213 A C 2.113 179.676 177.584 -0.035 0.000 1.169 213 A CA 1.362 53.379 52.037 -0.033 0.000 0.635 213 A CB -0.478 18.506 19.000 -0.028 0.000 0.810 213 A HN 0.176 nan 8.150 nan 0.000 0.446 214 V N -0.114 119.780 119.914 -0.034 0.000 2.568 214 V HA -0.193 3.917 4.120 -0.016 0.000 0.253 214 V C 2.583 178.652 176.094 -0.042 0.000 1.072 214 V CA 1.754 64.034 62.300 -0.033 0.000 1.084 214 V CB -1.143 30.661 31.823 -0.032 0.000 0.676 214 V HN 0.634 nan 8.190 nan 0.000 0.469 215 G N -0.799 107.973 108.800 -0.047 0.000 2.679 215 G HA2 -0.141 3.810 3.960 -0.016 0.000 0.212 215 G HA3 -0.141 3.810 3.960 -0.016 0.000 0.212 215 G C 1.558 176.428 174.900 -0.049 0.000 1.137 215 G CA 0.290 45.358 45.100 -0.053 0.000 0.787 215 G HN 0.407 nan 8.290 nan 0.000 0.534 216 K N -0.082 120.288 120.400 -0.050 0.000 2.276 216 K HA 0.119 4.430 4.320 -0.016 0.000 0.198 216 K C 2.470 179.028 176.600 -0.070 0.000 1.052 216 K CA 0.787 57.038 56.287 -0.060 0.000 0.984 216 K CB -0.015 32.446 32.500 -0.065 0.000 0.836 216 K HN 0.274 nan 8.250 nan 0.000 0.490 217 V N -1.743 118.136 119.914 -0.058 0.000 3.354 217 V HA 0.327 4.438 4.120 -0.016 0.000 0.258 217 V C 0.664 176.744 176.094 -0.023 0.000 1.159 217 V CA 0.489 62.759 62.300 -0.050 0.000 1.125 217 V CB -0.265 31.542 31.823 -0.027 0.000 0.774 217 V HN 0.032 nan 8.190 nan 0.000 0.464 218 I N 0.912 121.465 120.570 -0.027 0.000 2.782 218 I HA 0.336 4.496 4.170 -0.016 0.000 0.279 218 I C -1.933 174.162 176.117 -0.038 0.000 1.247 218 I CA -1.675 59.614 61.300 -0.019 0.000 1.062 218 I CB 1.725 39.712 38.000 -0.021 0.000 1.421 218 I HN 0.020 nan 8.210 nan 0.000 0.558 219 P HA -0.243 nan 4.420 nan 0.000 0.220 219 P C 1.157 178.438 177.300 -0.031 0.000 1.155 219 P CA 1.653 64.737 63.100 -0.027 0.000 0.880 219 P CB 0.225 31.916 31.700 -0.015 0.000 0.790 220 E N -1.047 119.141 120.200 -0.020 0.000 2.265 220 E HA -0.110 4.231 4.350 -0.016 0.000 0.196 220 E C 1.512 178.040 176.600 -0.120 0.000 0.996 220 E CA 0.685 57.074 56.400 -0.019 0.000 0.832 220 E CB -0.409 29.353 29.700 0.104 0.000 0.756 220 E HN 0.348 nan 8.360 nan 0.000 0.491 221 L N 0.879 122.001 121.223 -0.168 0.000 2.607 221 L HA 0.085 4.416 4.340 -0.016 0.000 0.228 221 L C 0.625 177.437 176.870 -0.097 0.000 1.123 221 L CA -0.462 54.265 54.840 -0.188 0.000 0.890 221 L CB -0.248 41.680 42.059 -0.218 0.000 1.103 221 L HN 0.005 nan 8.230 nan 0.000 0.468 222 N N 1.140 119.799 118.700 -0.069 0.000 2.411 222 N HA 0.100 4.831 4.740 -0.016 0.000 0.265 222 N C 1.200 176.687 175.510 -0.039 0.000 1.266 222 N CA 1.359 54.380 53.050 -0.047 0.000 0.889 222 N CB 0.568 39.033 38.487 -0.037 0.000 1.069 222 N HN 0.305 nan 8.380 nan 0.000 0.476 223 G N 3.094 111.873 108.800 -0.034 0.000 2.179 223 G HA2 -0.304 3.647 3.960 -0.016 0.000 0.260 223 G HA3 -0.304 3.647 3.960 -0.016 0.000 0.260 223 G C 0.658 175.544 174.900 -0.023 0.000 0.977 223 G CA 0.597 45.682 45.100 -0.025 0.000 0.641 223 G HN 0.655 nan 8.290 nan 0.000 0.533 224 K N -0.635 119.746 120.400 -0.031 0.000 2.358 224 K HA 0.514 4.824 4.320 -0.016 0.000 0.200 224 K C 0.423 177.014 176.600 -0.016 0.000 1.030 224 K CA 0.167 56.441 56.287 -0.023 0.000 1.097 224 K CB 0.711 33.188 32.500 -0.039 0.000 0.862 224 K HN 0.382 nan 8.250 nan 0.000 0.534 225 L N -0.193 121.017 121.223 -0.022 0.000 2.445 225 L HA 0.456 4.786 4.340 -0.016 0.000 0.262 225 L C -0.520 176.339 176.870 -0.018 0.000 0.974 225 L CA -0.691 54.139 54.840 -0.016 0.000 0.822 225 L CB 2.476 44.520 42.059 -0.024 0.000 1.339 225 L HN -0.178 nan 8.230 nan 0.000 0.409 226 T N 0.425 114.970 114.554 -0.014 0.000 2.718 226 T HA 0.829 5.169 4.350 -0.016 0.000 0.306 226 T C -1.102 173.585 174.700 -0.021 0.000 1.485 226 T CA 0.182 62.269 62.100 -0.021 0.000 0.997 226 T CB 2.066 70.921 68.868 -0.021 0.000 1.504 226 T HN 1.014 nan 8.240 nan 0.000 0.497 227 G N 0.795 109.575 108.800 -0.033 0.000 2.428 227 G HA2 0.597 4.547 3.960 -0.016 0.000 0.304 227 G HA3 0.597 4.547 3.960 -0.016 0.000 0.304 227 G C -1.527 173.332 174.900 -0.069 0.000 1.303 227 G CA -0.119 44.956 45.100 -0.042 0.000 0.825 227 G HN 1.068 nan 8.290 nan 0.000 0.484 228 M N -1.555 117.986 119.600 -0.099 0.000 3.223 228 M HA 0.986 5.456 4.480 -0.016 0.000 0.282 228 M C -0.412 175.775 176.300 -0.188 0.000 1.346 228 M CA -0.762 54.444 55.300 -0.157 0.000 0.789 228 M CB 1.299 33.771 32.600 -0.214 0.000 1.724 228 M HN 1.948 nan 8.290 nan 0.000 0.447 229 A N -0.226 122.428 122.820 -0.276 0.000 2.566 229 A HA 0.908 5.218 4.320 -0.016 0.000 0.292 229 A C -2.071 175.280 177.584 -0.388 0.000 1.112 229 A CA -0.572 51.332 52.037 -0.222 0.000 0.707 229 A CB 1.322 20.280 19.000 -0.069 0.000 1.302 229 A HN 0.684 nan 8.150 nan 0.000 0.409 230 F N 0.823 120.798 119.950 0.042 0.000 2.499 230 F HA 0.483 5.007 4.527 -0.005 0.000 0.333 230 F C 0.536 176.372 175.800 0.060 0.000 1.138 230 F CA -0.281 57.742 58.000 0.037 0.000 0.945 230 F CB 2.032 41.048 39.000 0.027 0.000 1.181 230 F HN 0.524 nan 8.300 nan 0.000 0.435 231 R N 2.893 123.526 120.500 0.222 0.000 2.265 231 R HA 0.649 4.980 4.340 -0.016 0.000 0.314 231 R C -0.621 175.768 176.300 0.149 0.000 1.053 231 R CA -0.640 55.561 56.100 0.168 0.000 0.931 231 R CB 1.217 31.580 30.300 0.106 0.000 1.024 231 R HN 0.485 nan 8.270 nan 0.000 0.457 232 V N 0.200 120.188 119.914 0.123 0.000 2.960 232 V HA 0.532 4.642 4.120 -0.016 0.000 0.315 232 V C -2.273 173.856 176.094 0.059 0.000 1.087 232 V CA -2.566 59.781 62.300 0.079 0.000 0.982 232 V CB 1.968 33.827 31.823 0.061 0.000 1.039 232 V HN 0.666 nan 8.190 nan 0.000 0.437 233 P HA 0.157 nan 4.420 nan 0.000 0.232 233 P C 0.016 177.327 177.300 0.018 0.000 1.738 233 P CA 0.392 63.508 63.100 0.028 0.000 0.948 233 P CB -0.928 30.784 31.700 0.020 0.000 1.943 234 T N -2.258 112.308 114.554 0.020 0.000 2.863 234 T HA 0.427 4.768 4.350 -0.016 0.000 0.285 234 T C -1.769 172.929 174.700 -0.003 0.000 1.009 234 T CA -2.257 59.846 62.100 0.005 0.000 0.989 234 T CB 2.185 71.058 68.868 0.009 0.000 1.004 234 T HN -0.142 nan 8.240 nan 0.000 0.455 235 P HA -0.007 nan 4.420 nan 0.000 0.217 235 P C 0.169 177.446 177.300 -0.039 0.000 1.150 235 P CA 0.985 64.066 63.100 -0.031 0.000 0.832 235 P CB 0.096 31.763 31.700 -0.055 0.000 0.787 236 N N -2.408 116.257 118.700 -0.057 0.000 2.961 236 N HA 0.341 5.072 4.740 -0.016 0.000 0.245 236 N C -1.936 173.532 175.510 -0.069 0.000 1.404 236 N CA -0.438 52.574 53.050 -0.063 0.000 0.880 236 N CB 1.203 39.641 38.487 -0.083 0.000 1.461 236 N HN -0.256 nan 8.380 nan 0.000 0.510 237 V N 0.125 119.980 119.914 -0.099 0.000 3.322 237 V HA -0.092 4.018 4.120 -0.016 0.000 0.477 237 V C -0.747 175.232 176.094 -0.191 0.000 0.682 237 V CA 0.354 62.596 62.300 -0.097 0.000 2.020 237 V CB -1.502 30.342 31.823 0.035 0.000 2.473 237 V HN 0.777 nan 8.190 nan 0.000 0.500 238 S N 2.540 117.962 115.700 -0.463 0.000 2.709 238 S HA 0.928 5.389 4.470 -0.016 0.000 0.302 238 S C -0.486 173.929 174.600 -0.309 0.000 1.127 238 S CA -0.283 57.587 58.200 -0.550 0.000 0.905 238 S CB 2.574 65.081 63.200 -1.156 0.000 1.151 238 S HN 1.668 nan 8.310 nan 0.000 0.510 239 V N 1.284 121.105 119.914 -0.155 0.000 2.808 239 V HA 0.636 4.746 4.120 -0.016 0.000 0.308 239 V C -1.288 174.793 176.094 -0.021 0.000 1.099 239 V CA -0.498 61.674 62.300 -0.214 0.000 0.920 239 V CB 1.886 33.178 31.823 -0.886 0.000 1.014 239 V HN 0.671 nan 8.190 nan 0.000 0.425 240 V N 5.295 125.194 119.914 -0.026 0.000 2.465 240 V HA 0.479 4.590 4.120 -0.016 0.000 0.279 240 V C -0.393 175.626 176.094 -0.126 0.000 1.045 240 V CA -0.217 62.060 62.300 -0.040 0.000 0.938 240 V CB 1.718 33.492 31.823 -0.081 0.000 0.986 240 V HN 0.945 nan 8.190 nan 0.000 0.467 241 D N 4.911 125.265 120.400 -0.077 0.000 2.446 241 D HA 0.269 4.899 4.640 -0.016 0.000 0.251 241 D C -1.023 175.250 176.300 -0.045 0.000 1.137 241 D CA -0.425 53.526 54.000 -0.082 0.000 0.890 241 D CB 1.493 42.257 40.800 -0.059 0.000 1.071 241 D HN 0.334 nan 8.370 nan 0.000 0.528 242 L N 3.574 124.773 121.223 -0.040 0.000 2.265 242 L HA 0.479 4.810 4.340 -0.016 0.000 0.289 242 L C -0.646 176.205 176.870 -0.032 0.000 1.033 242 L CA -0.061 54.768 54.840 -0.017 0.000 0.814 242 L CB 1.536 43.601 42.059 0.010 0.000 1.203 242 L HN 0.148 nan 8.230 nan 0.000 0.423 243 T N 5.272 119.800 114.554 -0.043 0.000 2.753 243 T HA 0.538 4.878 4.350 -0.016 0.000 0.297 243 T C -0.393 174.291 174.700 -0.027 0.000 0.981 243 T CA -0.348 61.687 62.100 -0.109 0.000 0.956 243 T CB 0.072 68.865 68.868 -0.125 0.000 0.936 243 T HN 0.818 nan 8.240 nan 0.000 0.463 244 C N 2.843 122.132 119.300 -0.019 0.000 2.994 244 C HA 0.771 5.222 4.460 -0.016 0.000 0.304 244 C C -0.449 174.674 174.990 0.222 0.000 1.273 244 C CA -1.499 57.584 59.018 0.108 0.000 1.537 244 C CB 1.244 29.042 27.740 0.097 0.000 2.001 244 C HN 0.819 nan 8.230 nan 0.000 0.471 245 R N 1.191 121.853 120.500 0.270 0.000 2.294 245 R HA 0.711 5.041 4.340 -0.016 0.000 0.319 245 R C -0.918 175.521 176.300 0.233 0.000 0.984 245 R CA -0.348 55.934 56.100 0.304 0.000 0.861 245 R CB 1.088 31.520 30.300 0.221 0.000 1.104 245 R HN 0.678 nan 8.270 nan 0.000 0.451 246 L N 1.912 123.287 121.223 0.252 0.000 2.334 246 L HA 0.285 4.616 4.340 -0.016 0.000 0.275 246 L C 1.499 178.560 176.870 0.319 0.000 1.036 246 L CA -0.389 54.597 54.840 0.243 0.000 0.807 246 L CB 1.643 43.788 42.059 0.142 0.000 1.231 246 L HN 0.722 nan 8.230 nan 0.000 0.438 247 E N 1.826 122.186 120.200 0.267 0.000 2.021 247 E HA -0.082 4.259 4.350 -0.016 0.000 0.189 247 E C 0.632 177.413 176.600 0.302 0.000 0.980 247 E CA 0.666 57.208 56.400 0.235 0.000 0.803 247 E CB 0.377 30.175 29.700 0.164 0.000 0.766 247 E HN 0.464 nan 8.360 nan 0.000 0.449 248 K N 0.686 121.241 120.400 0.257 0.000 2.234 248 K HA 0.312 4.623 4.320 -0.016 0.000 0.282 248 K C -0.944 175.705 176.600 0.082 0.000 1.039 248 K CA -0.181 56.242 56.287 0.226 0.000 0.928 248 K CB 1.210 33.848 32.500 0.230 0.000 1.039 248 K HN 0.118 nan 8.250 nan 0.000 0.470 249 A N 2.869 125.659 122.820 -0.049 0.000 2.565 249 A HA 0.355 4.665 4.320 -0.016 0.000 0.237 249 A C -0.338 177.096 177.584 -0.249 0.000 1.053 249 A CA 0.447 52.233 52.037 -0.418 0.000 0.755 249 A CB -0.072 18.807 19.000 -0.202 0.000 0.980 249 A HN 0.792 nan 8.150 nan 0.000 0.506 250 A N 3.942 126.525 122.820 -0.395 0.000 2.446 250 A HA 0.585 4.895 4.320 -0.016 0.000 0.282 250 A C -0.174 177.217 177.584 -0.322 0.000 1.102 250 A CA -0.856 50.886 52.037 -0.491 0.000 0.737 250 A CB 0.777 19.040 19.000 -1.229 0.000 1.212 250 A HN 0.700 nan 8.150 nan 0.000 0.434 251 K N 1.279 121.571 120.400 -0.180 0.000 2.319 251 K HA 0.066 4.377 4.320 -0.016 0.000 0.265 251 K C 0.604 177.173 176.600 -0.053 0.000 1.000 251 K CA -0.169 56.078 56.287 -0.067 0.000 0.943 251 K CB 0.457 32.948 32.500 -0.015 0.000 0.950 251 K HN 0.756 nan 8.250 nan 0.000 0.485 252 Y N 1.486 121.742 120.300 -0.073 0.000 2.207 252 Y HA -0.290 4.254 4.550 -0.010 0.000 0.287 252 Y C 1.915 177.820 175.900 0.009 0.000 1.156 252 Y CA 2.165 60.246 58.100 -0.031 0.000 1.182 252 Y CB -0.099 38.365 38.460 0.008 0.000 0.979 252 Y HN 0.809 nan 8.280 nan 0.000 0.521 253 D N -0.518 119.932 120.400 0.083 0.000 2.117 253 D HA -0.190 4.440 4.640 -0.016 0.000 0.197 253 D C 1.641 177.919 176.300 -0.036 0.000 0.987 253 D CA 1.798 55.823 54.000 0.041 0.000 0.829 253 D CB -0.116 40.724 40.800 0.067 0.000 0.961 253 D HN 0.332 nan 8.370 nan 0.000 0.460 254 D N -0.219 120.154 120.400 -0.045 0.000 2.178 254 D HA -0.108 4.522 4.640 -0.016 0.000 0.201 254 D C 2.220 178.519 176.300 -0.002 0.000 0.980 254 D CA 0.551 54.547 54.000 -0.006 0.000 0.842 254 D CB -0.130 40.694 40.800 0.040 0.000 0.948 254 D HN 0.406 nan 8.370 nan 0.000 0.472 255 I N 0.878 121.345 120.570 -0.171 0.000 2.202 255 I HA -0.236 3.925 4.170 -0.016 0.000 0.242 255 I C 2.284 178.234 176.117 -0.277 0.000 1.091 255 I CA 1.027 62.206 61.300 -0.203 0.000 1.368 255 I CB -0.115 37.646 38.000 -0.399 0.000 1.058 255 I HN -0.088 nan 8.210 nan 0.000 0.410 256 K N 0.819 121.057 120.400 -0.270 0.000 2.032 256 K HA -0.235 4.076 4.320 -0.016 0.000 0.209 256 K C 2.169 178.647 176.600 -0.203 0.000 1.048 256 K CA 1.503 57.728 56.287 -0.103 0.000 0.927 256 K CB -0.151 32.400 32.500 0.085 0.000 0.712 256 K HN 0.010 nan 8.250 nan 0.000 0.441 257 K N 0.740 121.043 120.400 -0.162 0.000 2.020 257 K HA -0.143 4.167 4.320 -0.016 0.000 0.212 257 K C 1.968 178.408 176.600 -0.266 0.000 1.050 257 K CA 1.257 57.433 56.287 -0.185 0.000 0.929 257 K CB -0.494 31.945 32.500 -0.101 0.000 0.714 257 K HN -0.076 nan 8.250 nan 0.000 0.443 258 V N -0.124 119.627 119.914 -0.272 0.000 2.295 258 V HA -0.225 3.886 4.120 -0.016 0.000 0.246 258 V C 2.160 178.007 176.094 -0.412 0.000 1.049 258 V CA 1.652 63.694 62.300 -0.430 0.000 1.024 258 V CB -0.277 31.183 31.823 -0.605 0.000 0.648 258 V HN 0.106 nan 8.190 nan 0.000 0.447 259 V N -0.061 119.612 119.914 -0.402 0.000 2.295 259 V HA -0.303 3.807 4.120 -0.016 0.000 0.246 259 V C 2.412 178.295 176.094 -0.352 0.000 1.049 259 V CA 2.428 64.494 62.300 -0.389 0.000 1.024 259 V CB -0.705 30.722 31.823 -0.661 0.000 0.648 259 V HN 0.563 nan 8.190 nan 0.000 0.447 260 K N -0.257 119.770 120.400 -0.621 0.000 2.044 260 K HA -0.300 4.010 4.320 -0.016 0.000 0.210 260 K C 2.290 178.665 176.600 -0.374 0.000 1.049 260 K CA 2.140 57.916 56.287 -0.850 0.000 0.927 260 K CB -0.180 31.554 32.500 -1.278 0.000 0.713 260 K HN 0.476 nan 8.250 nan 0.000 0.443 261 Q N -0.543 119.077 119.800 -0.299 0.000 2.124 261 Q HA -0.127 4.203 4.340 -0.016 0.000 0.202 261 Q C 1.951 177.883 176.000 -0.113 0.000 0.977 261 Q CA 1.491 57.188 55.803 -0.177 0.000 0.850 261 Q CB -0.089 28.552 28.738 -0.161 0.000 0.901 261 Q HN 0.480 nan 8.270 nan 0.000 0.429 262 A N 0.287 123.034 122.820 -0.122 0.000 1.930 262 A HA -0.184 4.127 4.320 -0.016 0.000 0.217 262 A C 2.132 179.710 177.584 -0.010 0.000 1.175 262 A CA 1.721 53.728 52.037 -0.051 0.000 0.627 262 A CB -0.647 18.323 19.000 -0.051 0.000 0.815 262 A HN 0.498 nan 8.150 nan 0.000 0.443 263 S N -0.157 115.536 115.700 -0.013 0.000 2.453 263 S HA -0.098 4.362 4.470 -0.016 0.000 0.231 263 S C 1.329 175.964 174.600 0.058 0.000 1.005 263 S CA 1.254 59.487 58.200 0.055 0.000 0.949 263 S CB -0.328 62.931 63.200 0.099 0.000 0.774 263 S HN 0.690 nan 8.310 nan 0.000 0.510 264 E N 0.662 120.870 120.200 0.013 0.000 2.452 264 E HA 0.247 4.587 4.350 -0.016 0.000 0.197 264 E C 1.410 178.022 176.600 0.020 0.000 1.022 264 E CA 0.322 56.734 56.400 0.021 0.000 0.890 264 E CB 0.321 30.017 29.700 -0.008 0.000 0.918 264 E HN 0.658 nan 8.360 nan 0.000 0.496 265 G N 1.760 110.569 108.800 0.015 0.000 3.110 265 G HA2 0.040 3.991 3.960 -0.016 0.000 0.207 265 G HA3 0.040 3.991 3.960 -0.016 0.000 0.207 265 G C -1.400 173.518 174.900 0.029 0.000 1.841 265 G CA -0.244 44.866 45.100 0.017 0.000 0.751 265 G HN -0.053 nan 8.290 nan 0.000 0.771 266 P HA -0.023 nan 4.420 nan 0.000 0.217 266 P C 1.157 178.487 177.300 0.050 0.000 1.148 266 P CA 1.094 64.217 63.100 0.037 0.000 0.828 266 P CB 0.160 31.880 31.700 0.033 0.000 0.783 267 L N -1.225 120.030 121.223 0.053 0.000 2.818 267 L HA 0.239 4.569 4.340 -0.016 0.000 0.243 267 L C 1.161 178.086 176.870 0.092 0.000 1.185 267 L CA -0.534 54.347 54.840 0.069 0.000 0.988 267 L CB -0.178 41.924 42.059 0.071 0.000 1.292 267 L HN -0.114 nan 8.230 nan 0.000 0.519 268 K N 0.824 121.273 120.400 0.083 0.000 2.484 268 K HA 0.133 4.443 4.320 -0.016 0.000 0.280 268 K C 1.288 177.951 176.600 0.105 0.000 1.013 268 K CA 1.142 57.495 56.287 0.109 0.000 1.029 268 K CB 0.379 32.926 32.500 0.078 0.000 0.902 268 K HN 0.267 nan 8.250 nan 0.000 0.481 269 G N 3.756 112.656 108.800 0.167 0.000 2.284 269 G HA2 -0.257 3.694 3.960 -0.016 0.000 0.247 269 G HA3 -0.257 3.694 3.960 -0.016 0.000 0.247 269 G C 0.653 175.555 174.900 0.003 0.000 1.012 269 G CA 0.317 45.408 45.100 -0.015 0.000 0.618 269 G HN 0.538 nan 8.290 nan 0.000 0.521 270 I N -0.422 120.234 120.570 0.143 0.000 2.681 270 I HA 0.388 4.548 4.170 -0.016 0.000 0.247 270 I C 1.068 177.340 176.117 0.258 0.000 1.091 270 I CA 0.450 61.834 61.300 0.141 0.000 1.442 270 I CB -0.821 37.224 38.000 0.075 0.000 1.219 270 I HN 0.252 nan 8.210 nan 0.000 0.451 271 L N 1.645 123.007 121.223 0.232 0.000 2.280 271 L HA 0.693 5.024 4.340 -0.016 0.000 0.287 271 L C 0.140 177.118 176.870 0.181 0.000 1.023 271 L CA -0.084 54.872 54.840 0.194 0.000 0.819 271 L CB 0.931 43.065 42.059 0.125 0.000 1.212 271 L HN 0.121 nan 8.230 nan 0.000 0.420 272 G N 3.399 112.232 108.800 0.055 0.000 2.511 272 G HA2 0.441 4.391 3.960 -0.016 0.000 0.316 272 G HA3 0.441 4.391 3.960 -0.016 0.000 0.316 272 G C -2.025 172.964 174.900 0.148 0.000 1.210 272 G CA -0.346 44.667 45.100 -0.144 0.000 0.969 272 G HN 0.620 nan 8.290 nan 0.000 0.492 273 Y N -0.616 119.705 120.300 0.035 0.000 2.441 273 Y HA 0.602 5.144 4.550 -0.013 0.000 0.334 273 Y C -0.503 175.486 175.900 0.149 0.000 1.061 273 Y CA -0.661 57.529 58.100 0.150 0.000 1.032 273 Y CB 2.435 40.960 38.460 0.109 0.000 1.266 273 Y HN 0.795 nan 8.280 nan 0.000 0.441 274 T N 4.008 118.306 114.554 -0.428 0.000 2.894 274 T HA 0.381 4.721 4.350 -0.016 0.000 0.309 274 T C -0.567 173.905 174.700 -0.379 0.000 1.208 274 T CA -0.434 61.517 62.100 -0.250 0.000 1.016 274 T CB 1.668 70.537 68.868 0.002 0.000 1.192 274 T HN 0.851 nan 8.240 nan 0.000 0.491 275 E N 1.021 121.127 120.200 -0.158 0.000 2.601 275 E HA 0.168 4.508 4.350 -0.016 0.000 0.219 275 E C -0.652 175.939 176.600 -0.016 0.000 0.964 275 E CA -0.415 55.942 56.400 -0.071 0.000 1.050 275 E CB 0.586 30.305 29.700 0.032 0.000 1.068 275 E HN 0.538 nan 8.360 nan 0.000 0.496 276 D N 1.724 122.112 120.400 -0.021 0.000 2.360 276 D HA 0.024 4.654 4.640 -0.016 0.000 0.242 276 D C 0.521 176.811 176.300 -0.016 0.000 1.184 276 D CA 0.184 54.171 54.000 -0.021 0.000 0.930 276 D CB 0.650 41.423 40.800 -0.045 0.000 1.161 276 D HN -0.143 nan 8.370 nan 0.000 0.447 277 Q N 0.877 120.662 119.800 -0.024 0.000 3.184 277 Q HA 0.144 4.474 4.340 -0.016 0.000 0.288 277 Q C -0.166 175.806 176.000 -0.046 0.000 1.412 277 Q CA -0.219 55.573 55.803 -0.017 0.000 0.991 277 Q CB -0.657 28.069 28.738 -0.019 0.000 1.688 277 Q HN 0.281 nan 8.270 nan 0.000 0.554 278 V N -1.250 118.635 119.914 -0.047 0.000 2.953 278 V HA 0.678 4.789 4.120 -0.016 0.000 0.304 278 V C 0.526 176.529 176.094 -0.152 0.000 1.073 278 V CA -0.800 61.408 62.300 -0.153 0.000 1.064 278 V CB 1.332 33.031 31.823 -0.206 0.000 1.047 278 V HN 0.194 nan 8.190 nan 0.000 0.478 279 V N 0.078 119.805 119.914 -0.312 0.000 3.141 279 V HA 0.630 4.741 4.120 -0.016 0.000 0.312 279 V C 1.332 177.061 176.094 -0.609 0.000 1.157 279 V CA 0.041 62.150 62.300 -0.319 0.000 1.041 279 V CB 0.902 32.635 31.823 -0.150 0.000 1.071 279 V HN 1.313 nan 8.190 nan 0.000 0.441 280 S N -0.283 115.081 115.700 -0.560 0.000 2.381 280 S HA -0.262 4.198 4.470 -0.016 0.000 0.230 280 S C 1.681 176.152 174.600 -0.215 0.000 1.052 280 S CA 2.124 60.078 58.200 -0.410 0.000 1.068 280 S CB -1.422 61.785 63.200 0.012 0.000 0.918 280 S HN 0.977 nan 8.310 nan 0.000 0.448 281 C N 2.214 121.398 119.300 -0.194 0.000 2.409 281 C HA -0.020 4.431 4.460 -0.016 0.000 0.284 281 C C 2.160 177.001 174.990 -0.248 0.000 1.354 281 C CA 0.606 59.520 59.018 -0.173 0.000 1.787 281 C CB -1.519 26.133 27.740 -0.146 0.000 1.900 281 C HN 0.568 nan 8.230 nan 0.000 0.520 282 D N -0.059 120.100 120.400 -0.401 0.000 2.378 282 D HA -0.031 4.599 4.640 -0.016 0.000 0.222 282 D C 0.954 176.770 176.300 -0.806 0.000 0.980 282 D CA 0.969 54.611 54.000 -0.597 0.000 0.907 282 D CB -0.147 40.202 40.800 -0.752 0.000 0.899 282 D HN 0.486 nan 8.370 nan 0.000 0.527 283 F N 0.113 119.927 119.950 -0.227 0.000 2.654 283 F HA 0.201 4.716 4.527 -0.020 0.000 0.303 283 F C 0.486 176.248 175.800 -0.064 0.000 1.099 283 F CA -0.773 57.157 58.000 -0.116 0.000 1.270 283 F CB -0.437 38.501 39.000 -0.102 0.000 1.024 283 F HN -0.332 nan 8.300 nan 0.000 0.548 284 N N 0.471 119.152 118.700 -0.032 0.000 2.434 284 N HA 0.071 4.802 4.740 -0.016 0.000 0.268 284 N C 0.653 176.104 175.510 -0.100 0.000 1.256 284 N CA 0.607 53.619 53.050 -0.064 0.000 0.914 284 N CB 0.220 38.627 38.487 -0.132 0.000 1.088 284 N HN 0.087 nan 8.380 nan 0.000 0.478 285 S N 0.111 115.734 115.700 -0.128 0.000 3.482 285 S HA -0.191 4.270 4.470 -0.016 0.000 0.294 285 S C -0.386 174.140 174.600 -0.123 0.000 1.244 285 S CA 0.555 58.409 58.200 -0.576 0.000 0.911 285 S CB -1.218 61.575 63.200 -0.679 0.000 1.070 285 S HN 0.783 nan 8.310 nan 0.000 0.614 286 D N 2.015 122.500 120.400 0.142 0.000 2.312 286 D HA 0.276 4.906 4.640 -0.016 0.000 0.252 286 D C 1.371 177.895 176.300 0.374 0.000 1.150 286 D CA 0.688 54.859 54.000 0.284 0.000 0.870 286 D CB 1.246 42.289 40.800 0.404 0.000 1.153 286 D HN 0.389 nan 8.370 nan 0.000 0.457 287 T N 0.524 115.254 114.554 0.293 0.000 3.148 287 T HA -0.007 4.333 4.350 -0.016 0.000 0.253 287 T C 1.009 175.746 174.700 0.063 0.000 1.134 287 T CA 0.128 62.337 62.100 0.181 0.000 1.051 287 T CB -0.193 68.709 68.868 0.057 0.000 0.959 287 T HN 0.380 nan 8.240 nan 0.000 0.525 288 H N 1.197 120.388 119.070 0.203 0.000 2.690 288 H HA 0.260 4.807 4.556 -0.015 0.000 0.365 288 H C 0.921 176.355 175.328 0.176 0.000 1.142 288 H CA 0.074 56.226 56.048 0.173 0.000 1.417 288 H CB 1.357 31.237 29.762 0.196 0.000 1.446 288 H HN 0.209 nan 8.280 nan 0.000 0.599 289 S N 0.664 116.513 115.700 0.249 0.000 2.458 289 S HA -0.016 4.444 4.470 -0.016 0.000 0.223 289 S C 0.755 175.460 174.600 0.176 0.000 1.019 289 S CA 0.307 58.621 58.200 0.191 0.000 0.937 289 S CB 0.342 63.612 63.200 0.117 0.000 0.788 289 S HN 0.608 nan 8.310 nan 0.000 0.511 290 S N 0.449 116.266 115.700 0.195 0.000 2.563 290 S HA 0.449 4.910 4.470 -0.016 0.000 0.279 290 S C -1.529 173.154 174.600 0.138 0.000 1.155 290 S CA -0.547 57.731 58.200 0.131 0.000 0.928 290 S CB 1.558 64.795 63.200 0.061 0.000 1.107 290 S HN -0.002 nan 8.310 nan 0.000 0.462 291 T N 4.761 119.363 114.554 0.080 0.000 2.864 291 T HA 0.366 4.706 4.350 -0.016 0.000 0.299 291 T C -0.738 174.028 174.700 0.110 0.000 1.011 291 T CA -0.271 61.867 62.100 0.064 0.000 0.975 291 T CB 0.217 69.079 68.868 -0.009 0.000 0.962 291 T HN 0.545 nan 8.240 nan 0.000 0.448 292 F N 3.825 123.792 119.950 0.029 0.000 2.578 292 F HA 0.193 4.714 4.527 -0.010 0.000 0.381 292 F C 0.590 176.380 175.800 -0.017 0.000 1.069 292 F CA -0.342 57.669 58.000 0.019 0.000 1.231 292 F CB 0.453 39.510 39.000 0.094 0.000 1.086 292 F HN 0.385 nan 8.300 nan 0.000 0.564 293 D N 5.923 125.987 120.400 -0.561 0.000 2.485 293 D HA 0.294 4.925 4.640 -0.016 0.000 0.221 293 D C 0.762 176.691 176.300 -0.620 0.000 1.112 293 D CA 0.208 54.010 54.000 -0.330 0.000 0.911 293 D CB 1.326 42.107 40.800 -0.031 0.000 1.019 293 D HN 0.728 nan 8.370 nan 0.000 0.516 294 A N 3.219 125.770 122.820 -0.448 0.000 1.873 294 A HA -0.112 4.199 4.320 -0.016 0.000 0.218 294 A C 2.025 179.650 177.584 0.068 0.000 1.193 294 A CA 1.911 53.891 52.037 -0.096 0.000 0.629 294 A CB -0.880 18.175 19.000 0.093 0.000 0.826 294 A HN 0.577 nan 8.150 nan 0.000 0.447 295 G N -1.174 107.632 108.800 0.011 0.000 2.471 295 G HA2 0.103 4.054 3.960 -0.016 0.000 0.219 295 G HA3 0.103 4.054 3.960 -0.016 0.000 0.219 295 G C 1.545 176.427 174.900 -0.030 0.000 1.125 295 G CA 1.270 46.380 45.100 0.016 0.000 0.775 295 G HN 0.827 nan 8.290 nan 0.000 0.548 296 A N 0.465 123.254 122.820 -0.051 0.000 1.970 296 A HA 0.450 4.760 4.320 -0.016 0.000 0.216 296 A C 1.785 179.300 177.584 -0.114 0.000 1.170 296 A CA 1.075 53.073 52.037 -0.065 0.000 0.645 296 A CB -0.524 18.448 19.000 -0.046 0.000 0.816 296 A HN 0.531 nan 8.150 nan 0.000 0.447 297 G N -1.072 107.658 108.800 -0.116 0.000 2.651 297 G HA2 0.463 4.414 3.960 -0.016 0.000 0.260 297 G HA3 0.463 4.414 3.960 -0.016 0.000 0.260 297 G C -0.484 174.269 174.900 -0.245 0.000 1.216 297 G CA -0.027 45.021 45.100 -0.087 0.000 0.913 297 G HN 0.607 nan 8.290 nan 0.000 0.535 298 I N -0.960 119.471 120.570 -0.233 0.000 2.842 298 I HA 0.609 4.769 4.170 -0.016 0.000 0.297 298 I C -0.656 175.334 176.117 -0.211 0.000 1.380 298 I CA -0.971 60.127 61.300 -0.337 0.000 1.018 298 I CB 2.009 39.880 38.000 -0.215 0.000 1.311 298 I HN 0.756 nan 8.210 nan 0.000 0.439 299 A N 5.380 128.075 122.820 -0.208 0.000 2.340 299 A HA 0.595 4.906 4.320 -0.016 0.000 0.331 299 A C -0.273 177.285 177.584 -0.043 0.000 1.140 299 A CA -0.535 51.461 52.037 -0.068 0.000 0.801 299 A CB 1.644 20.663 19.000 0.032 0.000 1.234 299 A HN 0.823 nan 8.150 nan 0.000 0.469 300 L N 1.594 122.826 121.223 0.015 0.000 2.221 300 L HA 0.253 4.583 4.340 -0.016 0.000 0.202 300 L C 0.700 177.629 176.870 0.099 0.000 1.074 300 L CA 1.586 56.476 54.840 0.083 0.000 0.795 300 L CB -0.324 41.868 42.059 0.222 0.000 0.960 300 L HN 0.928 nan 8.230 nan 0.000 0.458 301 N N -3.252 115.525 118.700 0.128 0.000 3.106 301 N HA 0.065 4.796 4.740 -0.016 0.000 0.253 301 N C -0.726 174.831 175.510 0.078 0.000 1.506 301 N CA -0.386 52.728 53.050 0.107 0.000 0.876 301 N CB 0.262 38.833 38.487 0.139 0.000 1.452 301 N HN -0.249 nan 8.380 nan 0.000 0.542 302 D N -0.525 119.888 120.400 0.022 0.000 2.384 302 D HA -0.092 4.538 4.640 -0.016 0.000 0.222 302 D C 0.465 176.585 176.300 -0.299 0.000 0.976 302 D CA 1.270 55.185 54.000 -0.141 0.000 0.915 302 D CB -0.140 40.536 40.800 -0.206 0.000 0.896 302 D HN 0.432 nan 8.370 nan 0.000 0.523 303 H N -2.206 116.912 119.070 0.080 0.000 3.058 303 H HA 0.128 4.674 4.556 -0.016 0.000 0.266 303 H C -0.434 175.029 175.328 0.225 0.000 1.135 303 H CA -0.206 55.906 56.048 0.106 0.000 1.174 303 H CB 0.997 30.809 29.762 0.084 0.000 1.581 303 H HN -0.016 nan 8.280 nan 0.000 0.553 304 F N 1.883 121.891 119.950 0.096 0.000 2.553 304 F HA 0.484 5.002 4.527 -0.014 0.000 0.335 304 F C -1.109 174.722 175.800 0.052 0.000 1.148 304 F CA -1.223 56.820 58.000 0.072 0.000 0.963 304 F CB 1.235 40.274 39.000 0.066 0.000 1.217 304 F HN -0.246 nan 8.300 nan 0.000 0.441 305 V N 5.891 125.688 119.914 -0.195 0.000 3.114 305 V HA 0.548 4.659 4.120 -0.016 0.000 0.308 305 V C -1.656 174.308 176.094 -0.216 0.000 1.168 305 V CA -0.836 61.362 62.300 -0.169 0.000 1.015 305 V CB 2.451 34.286 31.823 0.021 0.000 1.050 305 V HN 0.704 nan 8.190 nan 0.000 0.433 306 K N 4.981 125.298 120.400 -0.139 0.000 2.339 306 K HA 0.647 4.957 4.320 -0.016 0.000 0.264 306 K C -1.645 174.956 176.600 0.003 0.000 0.986 306 K CA -0.563 55.657 56.287 -0.111 0.000 0.866 306 K CB 1.099 33.510 32.500 -0.148 0.000 1.103 306 K HN 0.683 nan 8.250 nan 0.000 0.441 307 L N 5.462 126.703 121.223 0.030 0.000 2.317 307 L HA 0.507 4.838 4.340 -0.016 0.000 0.281 307 L C -0.382 176.458 176.870 -0.050 0.000 1.024 307 L CA -1.187 53.708 54.840 0.091 0.000 0.810 307 L CB 1.438 43.645 42.059 0.247 0.000 1.240 307 L HN 0.487 nan 8.230 nan 0.000 0.427 308 I N 1.988 122.438 120.570 -0.201 0.000 2.404 308 I HA 0.415 4.576 4.170 -0.016 0.000 0.293 308 I C -0.045 175.842 176.117 -0.383 0.000 0.992 308 I CA -0.136 60.971 61.300 -0.320 0.000 1.149 308 I CB 1.566 39.341 38.000 -0.375 0.000 1.315 308 I HN 0.513 nan 8.210 nan 0.000 0.446 309 S N 5.778 121.270 115.700 -0.346 0.000 2.619 309 S HA 0.587 5.047 4.470 -0.016 0.000 0.280 309 S C -1.423 172.998 174.600 -0.298 0.000 1.150 309 S CA -0.514 57.541 58.200 -0.242 0.000 0.978 309 S CB 0.796 63.980 63.200 -0.027 0.000 1.041 309 S HN 0.402 nan 8.310 nan 0.000 0.485 310 W N 3.978 125.127 121.300 -0.251 0.000 2.303 310 W HA 0.620 5.264 4.660 -0.025 0.000 0.334 310 W C -0.445 176.025 176.519 -0.081 0.000 1.197 310 W CA -0.282 56.858 57.345 -0.342 0.000 1.262 310 W CB 0.704 29.471 29.460 -1.155 0.000 1.153 310 W HN 0.658 nan 8.180 nan 0.000 0.596 311 Y N -0.481 119.849 120.300 0.051 0.000 2.390 311 Y HA 0.229 4.768 4.550 -0.017 0.000 0.324 311 Y C -1.089 174.892 175.900 0.136 0.000 1.151 311 Y CA -2.308 55.845 58.100 0.088 0.000 1.053 311 Y CB 0.500 39.008 38.460 0.078 0.000 1.277 311 Y HN 0.386 nan 8.280 nan 0.000 0.432 312 D N 4.616 125.157 120.400 0.235 0.000 2.383 312 D HA 0.007 4.637 4.640 -0.016 0.000 0.245 312 D C 0.690 177.104 176.300 0.190 0.000 1.263 312 D CA 0.216 54.323 54.000 0.179 0.000 0.936 312 D CB 0.490 41.467 40.800 0.295 0.000 1.053 312 D HN 0.850 nan 8.370 nan 0.000 0.507 313 N N 3.401 122.087 118.700 -0.023 0.000 2.334 313 N HA -0.217 4.513 4.740 -0.016 0.000 0.187 313 N C 0.780 176.426 175.510 0.226 0.000 1.016 313 N CA 1.081 54.191 53.050 0.100 0.000 0.879 313 N CB 0.076 38.494 38.487 -0.116 0.000 0.965 313 N HN 0.581 nan 8.380 nan 0.000 0.438 314 E N -0.302 120.044 120.200 0.243 0.000 2.065 314 E HA 0.042 4.382 4.350 -0.016 0.000 0.191 314 E C 1.429 178.202 176.600 0.287 0.000 0.960 314 E CA 0.293 56.862 56.400 0.283 0.000 0.824 314 E CB -0.207 29.711 29.700 0.363 0.000 0.793 314 E HN 0.132 nan 8.360 nan 0.000 0.459 315 F N 1.569 121.568 119.950 0.082 0.000 2.113 315 F HA -0.031 4.486 4.527 -0.015 0.000 0.297 315 F C 2.276 178.117 175.800 0.068 0.000 1.103 315 F CA 1.607 59.600 58.000 -0.010 0.000 1.248 315 F CB -0.707 38.266 39.000 -0.044 0.000 0.999 315 F HN 0.034 nan 8.300 nan 0.000 0.475 316 G N -1.367 107.617 108.800 0.307 0.000 2.480 316 G HA2 -0.369 3.581 3.960 -0.016 0.000 0.216 316 G HA3 -0.369 3.581 3.960 -0.016 0.000 0.216 316 G C 1.633 176.624 174.900 0.151 0.000 1.200 316 G CA 1.050 46.286 45.100 0.227 0.000 0.782 316 G HN 0.412 nan 8.290 nan 0.000 0.554 317 Y N 1.988 122.352 120.300 0.106 0.000 2.128 317 Y HA -0.178 4.363 4.550 -0.016 0.000 0.284 317 Y C 3.193 179.091 175.900 -0.003 0.000 1.154 317 Y CA 1.910 60.050 58.100 0.066 0.000 1.149 317 Y CB -0.338 38.186 38.460 0.106 0.000 0.976 317 Y HN 0.229 nan 8.280 nan 0.000 0.505 318 S N 0.380 116.081 115.700 0.002 0.000 2.383 318 S HA -0.206 4.254 4.470 -0.016 0.000 0.229 318 S C 1.764 176.222 174.600 -0.237 0.000 1.030 318 S CA 1.358 59.476 58.200 -0.137 0.000 1.002 318 S CB -0.380 62.727 63.200 -0.155 0.000 0.829 318 S HN 0.576 nan 8.310 nan 0.000 0.467 319 N N 0.623 119.180 118.700 -0.239 0.000 2.270 319 N HA 0.029 4.760 4.740 -0.016 0.000 0.181 319 N C 1.688 177.078 175.510 -0.201 0.000 1.016 319 N CA 0.535 53.452 53.050 -0.222 0.000 0.870 319 N CB -0.025 38.343 38.487 -0.198 0.000 0.979 319 N HN 0.218 nan 8.380 nan 0.000 0.431 320 R N 0.868 121.234 120.500 -0.224 0.000 2.115 320 R HA 0.028 4.358 4.340 -0.016 0.000 0.230 320 R C 2.183 178.306 176.300 -0.294 0.000 1.111 320 R CA 0.368 56.324 56.100 -0.240 0.000 0.976 320 R CB -0.953 29.210 30.300 -0.228 0.000 0.870 320 R HN 0.091 nan 8.270 nan 0.000 0.445 321 V N 0.594 120.281 119.914 -0.378 0.000 2.343 321 V HA -0.189 3.921 4.120 -0.016 0.000 0.247 321 V C 2.503 178.471 176.094 -0.209 0.000 1.051 321 V CA 1.469 63.580 62.300 -0.315 0.000 1.036 321 V CB -0.412 31.233 31.823 -0.295 0.000 0.654 321 V HN 0.012 nan 8.190 nan 0.000 0.451 322 V N 0.047 119.849 119.914 -0.186 0.000 2.358 322 V HA -0.215 3.896 4.120 -0.016 0.000 0.246 322 V C 2.264 178.279 176.094 -0.132 0.000 1.047 322 V CA 2.078 64.293 62.300 -0.141 0.000 1.035 322 V CB -0.639 31.104 31.823 -0.133 0.000 0.658 322 V HN 0.555 nan 8.190 nan 0.000 0.452 323 D N -0.096 120.214 120.400 -0.151 0.000 2.144 323 D HA -0.146 4.484 4.640 -0.016 0.000 0.199 323 D C 1.952 178.160 176.300 -0.153 0.000 0.984 323 D CA 1.060 54.973 54.000 -0.145 0.000 0.834 323 D CB -0.215 40.485 40.800 -0.168 0.000 0.955 323 D HN 0.344 nan 8.370 nan 0.000 0.465 324 L N 0.347 121.461 121.223 -0.183 0.000 2.046 324 L HA -0.076 4.254 4.340 -0.016 0.000 0.208 324 L C 2.203 178.950 176.870 -0.204 0.000 1.077 324 L CA 1.475 56.195 54.840 -0.199 0.000 0.747 324 L CB -0.439 41.496 42.059 -0.207 0.000 0.896 324 L HN -0.046 nan 8.230 nan 0.000 0.432 325 M N -1.952 117.544 119.600 -0.173 0.000 2.175 325 M HA -0.177 4.294 4.480 -0.016 0.000 0.264 325 M C 2.087 178.385 176.300 -0.003 0.000 1.063 325 M CA 1.345 56.578 55.300 -0.111 0.000 1.119 325 M CB -0.353 32.243 32.600 -0.006 0.000 1.377 325 M HN 0.160 nan 8.290 nan 0.000 0.415 326 V N -0.426 119.468 119.914 -0.033 0.000 2.343 326 V HA -0.294 3.816 4.120 -0.016 0.000 0.247 326 V C 2.277 178.362 176.094 -0.014 0.000 1.051 326 V CA 2.369 64.657 62.300 -0.019 0.000 1.036 326 V CB -0.982 30.820 31.823 -0.035 0.000 0.654 326 V HN 0.493 nan 8.190 nan 0.000 0.451 327 H N -0.167 118.830 119.070 -0.121 0.000 2.321 327 H HA -0.159 4.388 4.556 -0.016 0.000 0.300 327 H C 2.205 177.452 175.328 -0.134 0.000 1.087 327 H CA 2.269 58.252 56.048 -0.108 0.000 1.319 327 H CB -0.201 29.487 29.762 -0.123 0.000 1.379 327 H HN 0.300 nan 8.280 nan 0.000 0.501 328 M N -0.217 119.180 119.600 -0.338 0.000 2.080 328 M HA -0.168 4.302 4.480 -0.016 0.000 0.260 328 M C 2.666 178.924 176.300 -0.069 0.000 1.068 328 M CA 1.664 56.694 55.300 -0.449 0.000 1.109 328 M CB -0.329 31.876 32.600 -0.657 0.000 1.342 328 M HN 0.486 nan 8.290 nan 0.000 0.405 329 A N 0.343 123.204 122.820 0.068 0.000 1.940 329 A HA -0.176 4.134 4.320 -0.016 0.000 0.219 329 A C 2.232 179.805 177.584 -0.020 0.000 1.176 329 A CA 2.162 54.240 52.037 0.069 0.000 0.631 329 A CB -0.983 18.023 19.000 0.011 0.000 0.814 329 A HN 0.617 nan 8.150 nan 0.000 0.446 330 S N -1.253 114.404 115.700 -0.072 0.000 2.507 330 S HA -0.018 4.442 4.470 -0.016 0.000 0.235 330 S C 1.475 176.023 174.600 -0.086 0.000 0.988 330 S CA 1.099 59.252 58.200 -0.078 0.000 0.944 330 S CB -0.036 63.117 63.200 -0.078 0.000 0.762 330 S HN 0.425 nan 8.310 nan 0.000 0.526 331 K N 0.741 121.084 120.400 -0.094 0.000 2.354 331 K HA 0.308 4.618 4.320 -0.016 0.000 0.194 331 K C 0.585 177.195 176.600 0.017 0.000 1.038 331 K CA 0.061 56.324 56.287 -0.041 0.000 1.052 331 K CB -0.031 32.467 32.500 -0.004 0.000 0.861 331 K HN 0.444 nan 8.250 nan 0.000 0.535 332 E N 0.000 120.220 120.200 0.034 0.000 2.725 332 E HA 0.000 4.340 4.350 -0.016 0.000 0.291 332 E CA 0.000 56.425 56.400 0.042 0.000 0.976 332 E CB 0.000 29.720 29.700 0.034 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440