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 3mkn_1_D DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVADNIH GDTGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDIMNF TLKTQFEXXX XXXGPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGYIK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.628 176.600 0.047 0.000 0.988 3 K CA 0.000 56.317 56.287 0.050 0.000 0.838 3 K CB 0.000 32.527 32.500 0.045 0.000 1.064 4 R N 2.616 123.149 120.500 0.055 0.000 2.248 4 R HA 0.182 4.536 4.340 0.024 0.000 0.328 4 R C -0.161 176.174 176.300 0.058 0.000 1.067 4 R CA -0.317 55.815 56.100 0.053 0.000 0.924 4 R CB 0.450 30.785 30.300 0.058 0.000 1.013 4 R HN 0.398 nan 8.270 nan 0.000 0.454 5 K N 4.066 124.496 120.400 0.049 0.000 2.379 5 K HA 0.203 4.537 4.320 0.024 0.000 0.284 5 K C 0.600 177.233 176.600 0.055 0.000 1.044 5 K CA 0.191 56.508 56.287 0.051 0.000 0.974 5 K CB 0.460 32.983 32.500 0.038 0.000 0.962 5 K HN 0.554 nan 8.250 nan 0.000 0.474 6 I N -0.163 120.448 120.570 0.069 0.000 2.934 6 I HA 0.534 4.718 4.170 0.024 0.000 0.306 6 I C -0.895 175.275 176.117 0.089 0.000 1.110 6 I CA -1.230 60.114 61.300 0.072 0.000 1.019 6 I CB 1.783 39.832 38.000 0.082 0.000 1.227 6 I HN 0.389 nan 8.210 nan 0.000 0.434 7 I N 4.757 125.378 120.570 0.086 0.000 2.362 7 I HA 0.335 4.519 4.170 0.024 0.000 0.289 7 I C -0.954 175.225 176.117 0.103 0.000 0.994 7 I CA -0.759 60.615 61.300 0.123 0.000 1.158 7 I CB 1.900 39.974 38.000 0.124 0.000 1.315 7 I HN 0.437 nan 8.210 nan 0.000 0.451 8 L N 6.661 127.951 121.223 0.112 0.000 2.255 8 L HA 0.395 4.750 4.340 0.024 0.000 0.289 8 L C -0.634 176.290 176.870 0.089 0.000 1.046 8 L CA 0.168 55.065 54.840 0.094 0.000 0.816 8 L CB 0.848 42.964 42.059 0.095 0.000 1.197 8 L HN 0.476 nan 8.230 nan 0.000 0.427 9 D N 4.454 124.898 120.400 0.074 0.000 2.280 9 D HA 0.598 5.252 4.640 0.024 0.000 0.236 9 D C -0.856 175.477 176.300 0.054 0.000 1.082 9 D CA -0.126 53.912 54.000 0.063 0.000 0.834 9 D CB 0.724 41.555 40.800 0.052 0.000 1.100 9 D HN 0.791 nan 8.370 nan 0.000 0.486 10 C N 2.416 121.744 119.300 0.046 0.000 3.318 10 C HA 0.760 5.234 4.460 0.024 0.000 0.322 10 C C -1.583 173.420 174.990 0.021 0.000 1.398 10 C CA -0.907 58.135 59.018 0.040 0.000 1.339 10 C CB 1.776 29.544 27.740 0.047 0.000 1.668 10 C HN 0.652 nan 8.230 nan 0.000 0.462 11 D N -0.791 119.616 120.400 0.012 0.000 2.613 11 D HA 0.354 5.008 4.640 0.024 0.000 0.312 11 D C -3.021 173.244 176.300 -0.058 0.000 1.202 11 D CA -1.310 52.682 54.000 -0.014 0.000 0.825 11 D CB 0.270 41.077 40.800 0.012 0.000 1.113 11 D HN 0.383 nan 8.370 nan 0.000 0.502 12 P HA 0.381 nan 4.420 nan 0.000 0.267 12 P C 0.659 177.887 177.300 -0.120 0.000 1.209 12 P CA 0.807 63.863 63.100 -0.072 0.000 0.763 12 P CB 0.763 32.426 31.700 -0.062 0.000 0.816 13 G N 2.530 111.237 108.800 -0.155 0.000 3.439 13 G HA2 -0.169 3.805 3.960 0.024 0.000 0.686 13 G HA3 -0.169 3.805 3.960 0.024 0.000 0.686 13 G C 0.287 175.227 174.900 0.066 0.000 1.075 13 G CA -0.600 44.425 45.100 -0.124 0.000 0.926 13 G HN 0.545 nan 8.290 nan 0.000 0.485 14 H N 1.304 120.552 119.070 0.297 0.000 2.293 14 H HA -0.080 4.489 4.556 0.022 0.000 0.300 14 H C 2.485 177.910 175.328 0.162 0.000 1.082 14 H CA 2.470 58.641 56.048 0.205 0.000 1.308 14 H CB 0.247 30.125 29.762 0.194 0.000 1.375 14 H HN 0.690 nan 8.280 nan 0.000 0.495 15 D N 0.301 120.911 120.400 0.351 0.000 2.234 15 D HA -0.112 4.542 4.640 0.024 0.000 0.205 15 D C 1.106 177.531 176.300 0.209 0.000 0.962 15 D CA 0.975 55.135 54.000 0.266 0.000 0.855 15 D CB -0.526 40.462 40.800 0.314 0.000 0.951 15 D HN 0.376 nan 8.370 nan 0.000 0.500 16 D N 1.581 122.082 120.400 0.169 0.000 2.133 16 D HA -0.137 4.517 4.640 0.024 0.000 0.195 16 D C 2.190 178.552 176.300 0.103 0.000 0.997 16 D CA 2.339 56.408 54.000 0.114 0.000 0.840 16 D CB -0.244 40.592 40.800 0.060 0.000 0.947 16 D HN 0.364 nan 8.370 nan 0.000 0.452 17 A N 0.610 123.484 122.820 0.091 0.000 1.933 17 A HA -0.157 4.177 4.320 0.024 0.000 0.218 17 A C 2.006 179.654 177.584 0.107 0.000 1.175 17 A CA 0.935 53.017 52.037 0.075 0.000 0.628 17 A CB -0.474 18.563 19.000 0.062 0.000 0.814 17 A HN 0.122 nan 8.150 nan 0.000 0.444 18 I N 0.096 120.755 120.570 0.148 0.000 2.226 18 I HA -0.207 3.977 4.170 0.024 0.000 0.245 18 I C 2.880 179.112 176.117 0.192 0.000 1.100 18 I CA 1.267 62.689 61.300 0.204 0.000 1.374 18 I CB -1.769 36.394 38.000 0.272 0.000 1.057 18 I HN 0.345 nan 8.210 nan 0.000 0.413 19 A N 1.071 123.998 122.820 0.178 0.000 1.902 19 A HA -0.149 4.185 4.320 0.024 0.000 0.217 19 A C 2.411 180.079 177.584 0.139 0.000 1.181 19 A CA 1.315 53.450 52.037 0.164 0.000 0.623 19 A CB -0.741 18.352 19.000 0.155 0.000 0.818 19 A HN 0.364 nan 8.150 nan 0.000 0.443 20 I N -0.827 119.814 120.570 0.118 0.000 2.179 20 I HA -0.298 3.886 4.170 0.024 0.000 0.242 20 I C 2.764 178.961 176.117 0.135 0.000 1.088 20 I CA 1.696 63.060 61.300 0.106 0.000 1.357 20 I CB -0.328 37.714 38.000 0.069 0.000 1.051 20 I HN 0.402 nan 8.210 nan 0.000 0.409 21 M N 0.632 120.304 119.600 0.120 0.000 2.082 21 M HA -0.274 4.220 4.480 0.024 0.000 0.258 21 M C 2.390 178.851 176.300 0.268 0.000 1.069 21 M CA 2.175 57.552 55.300 0.128 0.000 1.102 21 M CB -0.427 32.192 32.600 0.032 0.000 1.336 21 M HN 0.213 nan 8.290 nan 0.000 0.404 22 M N -0.408 119.310 119.600 0.198 0.000 2.099 22 M HA -0.146 4.348 4.480 0.024 0.000 0.262 22 M C 2.294 178.700 176.300 0.176 0.000 1.067 22 M CA 1.878 57.283 55.300 0.174 0.000 1.124 22 M CB -0.710 31.954 32.600 0.106 0.000 1.353 22 M HN 0.436 nan 8.290 nan 0.000 0.410 23 A N 0.235 123.149 122.820 0.157 0.000 1.972 23 A HA -0.001 4.333 4.320 0.024 0.000 0.219 23 A C 2.243 179.912 177.584 0.142 0.000 1.169 23 A CA 1.813 53.933 52.037 0.140 0.000 0.635 23 A CB -0.769 18.306 19.000 0.125 0.000 0.810 23 A HN 0.517 nan 8.150 nan 0.000 0.446 24 A N -1.703 121.217 122.820 0.166 0.000 2.169 24 A HA 0.157 4.491 4.320 0.024 0.000 0.212 24 A C 1.902 179.539 177.584 0.089 0.000 1.153 24 A CA 1.813 53.937 52.037 0.146 0.000 0.756 24 A CB -0.099 19.017 19.000 0.195 0.000 0.813 24 A HN 0.350 nan 8.150 nan 0.000 0.471 25 K N -1.104 119.349 120.400 0.088 0.000 2.424 25 K HA 0.097 4.432 4.320 0.024 0.000 0.198 25 K C 0.448 177.034 176.600 -0.024 0.000 1.190 25 K CA 0.015 56.260 56.287 -0.070 0.000 0.935 25 K CB -0.118 32.264 32.500 -0.196 0.000 1.087 25 K HN 0.439 nan 8.250 nan 0.000 0.524 26 H N 2.703 121.768 119.070 -0.008 0.000 2.722 26 H HA 0.097 4.667 4.556 0.024 0.000 0.328 26 H C -1.827 173.499 175.328 -0.003 0.000 1.067 26 H CA -1.384 54.659 56.048 -0.008 0.000 1.447 26 H CB 1.580 31.349 29.762 0.011 0.000 1.469 26 H HN 0.018 nan 8.280 nan 0.000 0.544 27 P HA -0.076 nan 4.420 nan 0.000 0.228 27 P C 0.792 178.143 177.300 0.086 0.000 1.151 27 P CA 0.815 63.876 63.100 -0.064 0.000 0.770 27 P CB 0.137 31.748 31.700 -0.148 0.000 0.786 28 A N -0.630 122.381 122.820 0.318 0.000 2.208 28 A HA 0.121 4.455 4.320 0.024 0.000 0.209 28 A C 1.073 178.754 177.584 0.160 0.000 1.161 28 A CA 0.484 52.668 52.037 0.245 0.000 0.782 28 A CB -0.336 18.827 19.000 0.271 0.000 0.816 28 A HN 0.060 nan 8.150 nan 0.000 0.477 29 I N 0.209 120.879 120.570 0.167 0.000 2.433 29 I HA 0.295 4.479 4.170 0.024 0.000 0.292 29 I C -1.315 174.857 176.117 0.091 0.000 1.001 29 I CA -0.687 60.683 61.300 0.117 0.000 1.119 29 I CB 1.618 39.692 38.000 0.123 0.000 1.289 29 I HN 0.008 nan 8.210 nan 0.000 0.438 30 D N 6.288 126.734 120.400 0.077 0.000 2.472 30 D HA 0.234 4.888 4.640 0.024 0.000 0.234 30 D C -0.802 175.544 176.300 0.078 0.000 1.088 30 D CA -0.496 53.544 54.000 0.068 0.000 0.882 30 D CB 0.728 41.562 40.800 0.056 0.000 1.037 30 D HN 0.255 nan 8.370 nan 0.000 0.520 31 L N 5.076 126.349 121.223 0.084 0.000 2.407 31 L HA 0.222 4.576 4.340 0.024 0.000 0.282 31 L C 0.554 177.486 176.870 0.103 0.000 1.110 31 L CA 0.157 55.054 54.840 0.096 0.000 0.863 31 L CB 0.339 42.457 42.059 0.097 0.000 1.207 31 L HN 0.513 nan 8.230 nan 0.000 0.454 32 L N 4.514 125.812 121.223 0.126 0.000 2.162 32 L HA 0.333 4.687 4.340 0.024 0.000 0.205 32 L C 1.114 178.112 176.870 0.214 0.000 1.086 32 L CA 0.637 55.575 54.840 0.162 0.000 0.778 32 L CB -0.466 41.696 42.059 0.173 0.000 0.928 32 L HN 0.798 nan 8.230 nan 0.000 0.446 33 G N -0.478 108.455 108.800 0.221 0.000 2.632 33 G HA2 0.535 4.509 3.960 0.024 0.000 0.292 33 G HA3 0.535 4.509 3.960 0.024 0.000 0.292 33 G C -1.692 173.306 174.900 0.163 0.000 1.465 33 G CA -0.548 44.664 45.100 0.186 0.000 0.824 33 G HN -0.108 nan 8.290 nan 0.000 0.509 34 I N 1.721 122.364 120.570 0.121 0.000 2.362 34 I HA 0.428 4.612 4.170 0.024 0.000 0.289 34 I C 0.415 176.608 176.117 0.127 0.000 0.994 34 I CA -0.613 60.748 61.300 0.100 0.000 1.158 34 I CB 2.176 40.203 38.000 0.045 0.000 1.315 34 I HN 0.580 nan 8.210 nan 0.000 0.451 35 T N 4.780 119.408 114.554 0.124 0.000 2.859 35 T HA 0.681 5.045 4.350 0.024 0.000 0.281 35 T C -0.357 174.378 174.700 0.058 0.000 1.005 35 T CA -0.770 61.400 62.100 0.118 0.000 1.025 35 T CB 1.815 70.763 68.868 0.134 0.000 0.977 35 T HN 0.169 nan 8.240 nan 0.000 0.458 36 I N 2.413 122.999 120.570 0.026 0.000 2.530 36 I HA 0.636 4.820 4.170 0.024 0.000 0.297 36 I C -0.237 175.876 176.117 -0.006 0.000 1.011 36 I CA -1.162 60.138 61.300 -0.001 0.000 1.107 36 I CB 1.590 39.572 38.000 -0.030 0.000 1.285 36 I HN 0.578 nan 8.210 nan 0.000 0.436 37 V N 4.522 124.437 119.914 0.002 0.000 3.001 37 V HA 0.795 4.929 4.120 0.024 0.000 0.314 37 V C 0.072 176.170 176.094 0.007 0.000 1.099 37 V CA -0.612 61.692 62.300 0.006 0.000 0.989 37 V CB 2.174 34.007 31.823 0.017 0.000 1.040 37 V HN 0.929 nan 8.190 nan 0.000 0.434 38 A N 3.103 125.929 122.820 0.010 0.000 2.483 38 A HA 0.720 5.054 4.320 0.024 0.000 0.238 38 A C 0.931 178.540 177.584 0.041 0.000 1.070 38 A CA 0.828 52.876 52.037 0.019 0.000 0.770 38 A CB 0.232 19.243 19.000 0.018 0.000 1.008 38 A HN 1.938 nan 8.150 nan 0.000 0.497 39 G N 0.328 109.177 108.800 0.082 0.000 3.249 39 G HA2 0.006 3.981 3.960 0.024 0.000 0.124 39 G HA3 0.006 3.981 3.960 0.024 0.000 0.124 39 G C 0.856 175.922 174.900 0.276 0.000 1.128 39 G CA 0.513 45.738 45.100 0.208 0.000 1.461 39 G HN 0.500 nan 8.290 nan 0.000 0.683 40 N N 0.406 119.151 118.700 0.076 0.000 2.069 40 N HA -0.072 4.682 4.740 0.024 0.000 0.196 40 N C 0.905 176.372 175.510 -0.072 0.000 1.024 40 N CA 1.398 54.317 53.050 -0.219 0.000 0.869 40 N CB -0.011 38.178 38.487 -0.497 0.000 1.035 40 N HN 0.339 nan 8.380 nan 0.000 0.434 41 Q N -0.968 118.818 119.800 -0.022 0.000 2.668 41 Q HA 0.249 4.603 4.340 0.024 0.000 0.298 41 Q C -0.371 175.646 176.000 0.028 0.000 1.071 41 Q CA -0.438 55.376 55.803 0.018 0.000 0.789 41 Q CB 1.281 30.022 28.738 0.004 0.000 1.497 41 Q HN 0.270 nan 8.270 nan 0.000 0.460 42 T N -1.222 113.349 114.554 0.029 0.000 2.795 42 T HA 0.065 4.429 4.350 0.024 0.000 0.314 42 T C 1.358 176.061 174.700 0.005 0.000 1.069 42 T CA -0.312 61.801 62.100 0.023 0.000 1.071 42 T CB 0.313 69.194 68.868 0.022 0.000 0.988 42 T HN 0.500 nan 8.240 nan 0.000 0.543 43 L N 1.378 122.603 121.223 0.003 0.000 2.079 43 L HA -0.094 4.260 4.340 0.024 0.000 0.210 43 L C 2.386 179.242 176.870 -0.023 0.000 1.081 43 L CA 2.338 57.171 54.840 -0.011 0.000 0.752 43 L CB -1.133 40.921 42.059 -0.008 0.000 0.896 43 L HN 0.919 nan 8.230 nan 0.000 0.433 44 D N -0.609 119.781 120.400 -0.017 0.000 2.133 44 D HA -0.291 4.363 4.640 0.024 0.000 0.195 44 D C 1.804 178.083 176.300 -0.035 0.000 0.997 44 D CA 1.888 55.873 54.000 -0.024 0.000 0.840 44 D CB -0.318 40.473 40.800 -0.015 0.000 0.947 44 D HN 0.450 nan 8.370 nan 0.000 0.452 45 K N 0.010 120.393 120.400 -0.029 0.000 2.044 45 K HA -0.045 4.289 4.320 0.024 0.000 0.204 45 K C 2.578 179.144 176.600 -0.057 0.000 1.049 45 K CA 1.593 57.857 56.287 -0.038 0.000 0.945 45 K CB -0.273 32.214 32.500 -0.021 0.000 0.724 45 K HN 0.338 nan 8.250 nan 0.000 0.440 46 T N 0.589 115.112 114.554 -0.051 0.000 2.833 46 T HA -0.144 4.220 4.350 0.024 0.000 0.269 46 T C 1.891 176.546 174.700 -0.075 0.000 1.054 46 T CA 0.920 62.982 62.100 -0.063 0.000 1.135 46 T CB -0.262 68.578 68.868 -0.047 0.000 0.869 46 T HN 0.039 nan 8.240 nan 0.000 0.466 47 L N 0.911 122.092 121.223 -0.070 0.000 1.994 47 L HA 0.196 4.550 4.340 0.024 0.000 0.208 47 L C 2.441 179.246 176.870 -0.109 0.000 1.071 47 L CA 1.446 56.237 54.840 -0.083 0.000 0.745 47 L CB -0.697 41.317 42.059 -0.074 0.000 0.892 47 L HN 0.297 nan 8.230 nan 0.000 0.431 48 I N -0.010 120.496 120.570 -0.107 0.000 2.208 48 I HA -0.320 3.864 4.170 0.024 0.000 0.245 48 I C 2.096 178.092 176.117 -0.201 0.000 1.097 48 I CA 1.178 62.396 61.300 -0.137 0.000 1.363 48 I CB -0.527 37.410 38.000 -0.106 0.000 1.051 48 I HN 0.402 nan 8.210 nan 0.000 0.413 49 N N 1.107 119.700 118.700 -0.177 0.000 2.084 49 N HA -0.136 4.618 4.740 0.024 0.000 0.190 49 N C 1.921 177.287 175.510 -0.241 0.000 1.030 49 N CA 1.696 54.613 53.050 -0.222 0.000 0.849 49 N CB -0.942 37.455 38.487 -0.150 0.000 1.012 49 N HN 0.425 nan 8.380 nan 0.000 0.423 50 G N 1.497 110.198 108.800 -0.164 0.000 2.446 50 G HA2 -0.174 3.800 3.960 0.024 0.000 0.217 50 G HA3 -0.174 3.800 3.960 0.024 0.000 0.217 50 G C 1.695 176.496 174.900 -0.165 0.000 1.168 50 G CA 0.504 45.524 45.100 -0.134 0.000 0.771 50 G HN 0.236 nan 8.290 nan 0.000 0.551 51 L N 0.142 121.256 121.223 -0.183 0.000 2.046 51 L HA -0.086 4.268 4.340 0.024 0.000 0.208 51 L C 2.682 179.399 176.870 -0.255 0.000 1.077 51 L CA 1.182 55.910 54.840 -0.185 0.000 0.747 51 L CB -0.569 41.393 42.059 -0.162 0.000 0.896 51 L HN 0.274 nan 8.230 nan 0.000 0.432 52 N N -0.587 117.865 118.700 -0.413 0.000 2.069 52 N HA -0.182 4.572 4.740 0.024 0.000 0.191 52 N C 1.840 176.958 175.510 -0.654 0.000 1.031 52 N CA 1.225 53.829 53.050 -0.744 0.000 0.852 52 N CB -0.051 37.566 38.487 -1.449 0.000 1.018 52 N HN 0.041 nan 8.380 nan 0.000 0.423 53 V N 0.694 120.335 119.914 -0.454 0.000 2.261 53 V HA -0.290 3.844 4.120 0.024 0.000 0.246 53 V C 2.401 178.451 176.094 -0.074 0.000 1.047 53 V CA 1.365 63.577 62.300 -0.147 0.000 1.015 53 V CB -0.543 31.234 31.823 -0.076 0.000 0.642 53 V HN 0.518 nan 8.190 nan 0.000 0.446 54 C N -0.602 118.645 119.300 -0.089 0.000 2.413 54 C HA -0.210 4.264 4.460 0.024 0.000 0.276 54 C C 2.845 177.818 174.990 -0.028 0.000 1.248 54 C CA 1.562 60.556 59.018 -0.040 0.000 1.742 54 C CB -1.004 26.704 27.740 -0.053 0.000 2.017 54 C HN 0.677 nan 8.230 nan 0.000 0.481 55 Q N 0.997 120.759 119.800 -0.063 0.000 2.050 55 Q HA -0.237 4.117 4.340 0.024 0.000 0.202 55 Q C 2.277 178.288 176.000 0.019 0.000 0.980 55 Q CA 1.725 57.509 55.803 -0.031 0.000 0.840 55 Q CB -0.181 28.523 28.738 -0.057 0.000 0.898 55 Q HN 0.654 nan 8.270 nan 0.000 0.424 56 K N -0.087 120.341 120.400 0.047 0.000 2.097 56 K HA -0.077 4.257 4.320 0.024 0.000 0.206 56 K C 1.681 178.318 176.600 0.061 0.000 1.049 56 K CA 1.000 57.352 56.287 0.110 0.000 0.933 56 K CB 0.058 32.714 32.500 0.259 0.000 0.717 56 K HN 0.273 nan 8.250 nan 0.000 0.442 57 L N 0.662 121.904 121.223 0.032 0.000 2.592 57 L HA 0.096 4.450 4.340 0.024 0.000 0.227 57 L C -0.262 176.696 176.870 0.146 0.000 1.127 57 L CA 0.167 55.017 54.840 0.016 0.000 0.884 57 L CB -0.086 41.889 42.059 -0.140 0.000 1.065 57 L HN 0.241 nan 8.230 nan 0.000 0.457 58 E N 0.762 121.018 120.200 0.094 0.000 2.360 58 E HA -0.227 4.138 4.350 0.024 0.000 0.238 58 E C -0.119 176.541 176.600 0.101 0.000 1.186 58 E CA 0.242 56.693 56.400 0.085 0.000 0.719 58 E CB -1.420 28.332 29.700 0.086 0.000 1.236 58 E HN 0.466 nan 8.360 nan 0.000 0.386 59 I N 2.036 122.665 120.570 0.098 0.000 2.337 59 I HA 0.008 4.192 4.170 0.024 0.000 0.291 59 I C 1.444 177.585 176.117 0.039 0.000 1.046 59 I CA -0.217 61.141 61.300 0.096 0.000 1.324 59 I CB 0.492 38.558 38.000 0.110 0.000 1.409 59 I HN 0.155 nan 8.210 nan 0.000 0.494 60 N N 6.843 125.562 118.700 0.031 0.000 2.314 60 N HA -0.008 4.746 4.740 0.024 0.000 0.200 60 N C -0.147 175.359 175.510 -0.007 0.000 1.135 60 N CA -0.120 52.933 53.050 0.005 0.000 0.835 60 N CB 0.033 38.523 38.487 0.005 0.000 0.989 60 N HN 0.268 nan 8.380 nan 0.000 0.478 61 V N 2.925 122.841 119.914 0.003 0.000 2.585 61 V HA 0.169 4.303 4.120 0.024 0.000 0.296 61 V C -1.704 174.356 176.094 -0.056 0.000 1.035 61 V CA -1.142 61.159 62.300 0.002 0.000 1.084 61 V CB 0.531 32.375 31.823 0.035 0.000 0.953 61 V HN 0.272 nan 8.190 nan 0.000 0.483 62 P HA 0.137 nan 4.420 nan 0.000 0.268 62 P C -0.795 176.300 177.300 -0.343 0.000 1.205 62 P CA 0.056 62.990 63.100 -0.276 0.000 0.771 62 P CB 0.749 32.246 31.700 -0.339 0.000 0.858 63 V N 4.507 124.146 119.914 -0.458 0.000 2.417 63 V HA 0.304 4.438 4.120 0.024 0.000 0.291 63 V C -0.509 175.273 176.094 -0.519 0.000 1.024 63 V CA -0.446 61.654 62.300 -0.333 0.000 0.861 63 V CB 0.754 32.459 31.823 -0.196 0.000 0.985 63 V HN 0.392 nan 8.190 nan 0.000 0.436 64 Y N 2.516 122.702 120.300 -0.191 0.000 2.341 64 Y HA 0.708 5.272 4.550 0.023 0.000 0.338 64 Y C 0.530 176.337 175.900 -0.156 0.000 0.965 64 Y CA -0.709 57.282 58.100 -0.181 0.000 1.108 64 Y CB 1.752 40.087 38.460 -0.208 0.000 1.180 64 Y HN 0.706 nan 8.280 nan 0.000 0.458 65 A N 2.242 125.025 122.820 -0.062 0.000 2.363 65 A HA 0.671 5.005 4.320 0.024 0.000 0.270 65 A C 0.595 178.001 177.584 -0.298 0.000 1.121 65 A CA 0.469 52.428 52.037 -0.130 0.000 0.800 65 A CB 0.055 18.981 19.000 -0.124 0.000 1.052 65 A HN 0.943 nan 8.150 nan 0.000 0.493 66 G N 1.170 109.819 108.800 -0.252 0.000 3.341 66 G HA2 0.482 4.456 3.960 0.024 0.000 0.177 66 G HA3 0.482 4.456 3.960 0.024 0.000 0.177 66 G C 0.012 174.850 174.900 -0.102 0.000 1.236 66 G CA -0.677 44.222 45.100 -0.335 0.000 0.888 66 G HN 0.525 nan 8.290 nan 0.000 0.644 67 M N 2.620 122.272 119.600 0.086 0.000 2.227 67 M HA 0.188 4.682 4.480 0.024 0.000 0.349 67 M C -1.577 174.757 176.300 0.056 0.000 1.443 67 M CA -2.366 53.006 55.300 0.121 0.000 1.110 67 M CB 1.008 33.662 32.600 0.089 0.000 1.773 67 M HN 0.215 nan 8.290 nan 0.000 0.463 68 P HA 0.035 nan 4.420 nan 0.000 0.245 68 P C -0.296 177.018 177.300 0.023 0.000 1.206 68 P CA 0.710 63.830 63.100 0.032 0.000 0.781 68 P CB 0.755 32.476 31.700 0.036 0.000 0.994 69 Q N -0.152 119.661 119.800 0.022 0.000 2.456 69 Q HA 0.424 4.778 4.340 0.024 0.000 0.284 69 Q C -2.759 173.236 176.000 -0.008 0.000 1.061 69 Q CA -2.346 53.460 55.803 0.005 0.000 0.799 69 Q CB 2.619 31.361 28.738 0.006 0.000 1.445 69 Q HN -0.059 nan 8.270 nan 0.000 0.411 70 P HA 0.076 nan 4.420 nan 0.000 0.273 70 P C 0.541 177.821 177.300 -0.033 0.000 1.250 70 P CA -0.017 63.053 63.100 -0.051 0.000 0.793 70 P CB 0.522 32.168 31.700 -0.091 0.000 1.011 71 I N -2.602 117.947 120.570 -0.035 0.000 2.676 71 I HA -0.053 4.131 4.170 0.024 0.000 0.259 71 I C 1.771 177.877 176.117 -0.018 0.000 1.194 71 I CA 1.624 62.911 61.300 -0.021 0.000 1.473 71 I CB -0.243 37.746 38.000 -0.019 0.000 1.096 71 I HN 0.168 nan 8.210 nan 0.000 0.443 72 M N 0.775 120.362 119.600 -0.022 0.000 2.069 72 M HA 0.219 4.713 4.480 0.024 0.000 0.208 72 M C 0.663 176.956 176.300 -0.012 0.000 1.459 72 M CA -0.112 55.182 55.300 -0.011 0.000 0.992 72 M CB 0.646 33.246 32.600 0.001 0.000 1.566 72 M HN 0.184 nan 8.290 nan 0.000 0.571 73 R N 1.552 122.042 120.500 -0.017 0.000 2.726 73 R HA 0.242 4.596 4.340 0.024 0.000 0.272 73 R C -0.469 175.812 176.300 -0.032 0.000 1.097 73 R CA -0.421 55.671 56.100 -0.014 0.000 1.198 73 R CB 0.141 30.440 30.300 -0.002 0.000 1.114 73 R HN 0.153 nan 8.270 nan 0.000 0.550 74 Q N 1.566 121.349 119.800 -0.028 0.000 2.311 74 Q HA -0.040 4.314 4.340 0.024 0.000 0.272 74 Q C -0.450 175.529 176.000 -0.034 0.000 1.012 74 Q CA 0.310 56.101 55.803 -0.020 0.000 0.891 74 Q CB 0.924 29.658 28.738 -0.005 0.000 1.201 74 Q HN 0.609 nan 8.270 nan 0.000 0.391 75 Q N 2.529 122.317 119.800 -0.020 0.000 2.330 75 Q HA 0.233 4.587 4.340 0.024 0.000 0.279 75 Q C -0.452 175.549 176.000 0.001 0.000 1.024 75 Q CA 0.037 55.826 55.803 -0.024 0.000 0.900 75 Q CB 0.338 29.076 28.738 0.001 0.000 1.221 75 Q HN 0.600 nan 8.270 nan 0.000 0.396 76 I N 0.912 121.471 120.570 -0.019 0.000 2.797 76 I HA 0.746 4.930 4.170 0.024 0.000 0.307 76 I C -0.490 175.718 176.117 0.152 0.000 1.033 76 I CA -1.238 60.103 61.300 0.068 0.000 1.071 76 I CB 1.733 39.748 38.000 0.026 0.000 1.255 76 I HN 0.398 nan 8.210 nan 0.000 0.445 77 V N 0.599 120.659 119.914 0.243 0.000 3.113 77 V HA 0.918 5.053 4.120 0.024 0.000 0.316 77 V C 0.100 176.370 176.094 0.293 0.000 1.125 77 V CA -0.625 61.839 62.300 0.272 0.000 1.026 77 V CB 1.580 33.497 31.823 0.157 0.000 1.080 77 V HN 1.064 nan 8.190 nan 0.000 0.444 78 A N 1.210 124.042 122.820 0.020 0.000 3.173 78 A HA 0.522 4.856 4.320 0.024 0.000 0.304 78 A C 0.442 178.080 177.584 0.089 0.000 1.318 78 A CA 0.067 52.064 52.037 -0.066 0.000 1.069 78 A CB -1.035 17.589 19.000 -0.627 0.000 1.147 78 A HN 1.018 nan 8.150 nan 0.000 0.547 79 D N 0.154 120.642 120.400 0.146 0.000 2.336 79 D HA -0.125 4.529 4.640 0.024 0.000 0.229 79 D C 0.900 177.268 176.300 0.114 0.000 1.061 79 D CA 0.601 54.680 54.000 0.131 0.000 0.875 79 D CB -0.338 40.532 40.800 0.117 0.000 0.904 79 D HN 0.540 nan 8.370 nan 0.000 0.525 80 N N 1.151 119.915 118.700 0.107 0.000 2.058 80 N HA -0.169 4.585 4.740 0.024 0.000 0.191 80 N C 1.286 176.806 175.510 0.017 0.000 1.037 80 N CA 1.160 54.240 53.050 0.051 0.000 0.848 80 N CB -0.288 38.216 38.487 0.028 0.000 1.021 80 N HN 0.168 nan 8.380 nan 0.000 0.422 81 I N -0.840 119.732 120.570 0.003 0.000 3.616 81 I HA 0.053 4.237 4.170 0.024 0.000 0.296 81 I C 1.328 177.356 176.117 -0.148 0.000 1.226 81 I CA 0.538 61.760 61.300 -0.130 0.000 1.394 81 I CB -0.868 36.992 38.000 -0.232 0.000 1.171 81 I HN 0.274 nan 8.210 nan 0.000 0.442 82 H N 1.045 120.194 119.070 0.132 0.000 2.563 82 H HA 0.327 4.896 4.556 0.021 0.000 0.264 82 H C 1.320 176.834 175.328 0.309 0.000 0.957 82 H CA 0.860 57.081 56.048 0.288 0.000 1.173 82 H CB 0.835 30.718 29.762 0.202 0.000 1.420 82 H HN 0.326 nan 8.280 nan 0.000 0.551 83 G N 1.430 110.410 108.800 0.300 0.000 2.693 83 G HA2 -0.315 3.659 3.960 0.024 0.000 0.226 83 G HA3 -0.315 3.659 3.960 0.024 0.000 0.226 83 G C 0.556 175.548 174.900 0.154 0.000 1.354 83 G CA 0.158 45.403 45.100 0.242 0.000 0.873 83 G HN 0.319 nan 8.290 nan 0.000 0.562 84 D N -0.473 119.993 120.400 0.111 0.000 2.137 84 D HA -0.187 4.467 4.640 0.024 0.000 0.193 84 D C 2.840 179.169 176.300 0.048 0.000 0.993 84 D CA 3.836 57.878 54.000 0.069 0.000 0.846 84 D CB -0.781 40.049 40.800 0.051 0.000 0.990 84 D HN 0.929 nan 8.370 nan 0.000 0.448 85 T N -2.858 111.710 114.554 0.024 0.000 2.708 85 T HA 0.073 4.437 4.350 0.024 0.000 0.266 85 T C 1.718 176.420 174.700 0.003 0.000 1.037 85 T CA 2.382 64.483 62.100 0.001 0.000 1.146 85 T CB -0.274 68.582 68.868 -0.019 0.000 0.865 85 T HN 0.401 nan 8.240 nan 0.000 0.435 86 G N 0.416 109.233 108.800 0.029 0.000 2.175 86 G HA2 0.011 3.985 3.960 0.024 0.000 0.182 86 G HA3 0.011 3.985 3.960 0.024 0.000 0.182 86 G C -0.063 174.804 174.900 -0.054 0.000 1.003 86 G CA -0.021 45.117 45.100 0.063 0.000 0.666 86 G HN 0.964 nan 8.290 nan 0.000 0.506 87 L N 1.857 122.963 121.223 -0.195 0.000 2.439 87 L HA 0.421 4.776 4.340 0.024 0.000 0.264 87 L C -0.776 175.867 176.870 -0.378 0.000 1.531 87 L CA -0.688 53.830 54.840 -0.536 0.000 0.727 87 L CB 0.442 42.339 42.059 -0.269 0.000 0.952 87 L HN 0.091 nan 8.230 nan 0.000 0.521 88 D N 0.468 120.628 120.400 -0.399 0.000 2.313 88 D HA 0.725 5.380 4.640 0.024 0.000 0.247 88 D C 0.926 176.795 176.300 -0.718 0.000 1.094 88 D CA 0.860 54.484 54.000 -0.628 0.000 0.925 88 D CB 1.955 42.180 40.800 -0.959 0.000 1.188 88 D HN 0.510 nan 8.370 nan 0.000 0.430 89 G N 1.384 109.899 108.800 -0.476 0.000 3.038 89 G HA2 -0.153 3.821 3.960 0.024 0.000 0.197 89 G HA3 -0.153 3.821 3.960 0.024 0.000 0.197 89 G C -2.354 172.424 174.900 -0.202 0.000 1.925 89 G CA -0.576 44.392 45.100 -0.220 0.000 1.405 89 G HN 0.531 nan 8.290 nan 0.000 0.524 90 P HA 0.534 nan 4.420 nan 0.000 0.277 90 P C -0.108 176.839 177.300 -0.588 0.000 1.240 90 P CA 0.033 62.844 63.100 -0.482 0.000 0.798 90 P CB 1.702 32.969 31.700 -0.722 0.000 0.979 91 V N 1.334 120.952 119.914 -0.493 0.000 2.394 91 V HA 0.558 4.692 4.120 0.024 0.000 0.282 91 V C -1.069 174.779 176.094 -0.409 0.000 1.031 91 V CA -0.560 61.533 62.300 -0.345 0.000 0.881 91 V CB -0.119 31.608 31.823 -0.159 0.000 0.982 91 V HN 0.181 nan 8.190 nan 0.000 0.451 92 F N 2.879 122.802 119.950 -0.045 0.000 2.450 92 F HA 0.570 5.110 4.527 0.022 0.000 0.332 92 F C 0.901 176.681 175.800 -0.033 0.000 1.093 92 F CA -0.655 57.320 58.000 -0.041 0.000 1.003 92 F CB 1.338 40.308 39.000 -0.050 0.000 1.151 92 F HN 0.609 nan 8.300 nan 0.000 0.474 93 E N 2.636 122.939 120.200 0.172 0.000 2.422 93 E HA 0.095 4.459 4.350 0.024 0.000 0.260 93 E C -2.181 174.465 176.600 0.077 0.000 1.108 93 E CA -1.518 54.935 56.400 0.089 0.000 0.943 93 E CB -0.120 29.619 29.700 0.065 0.000 0.961 93 E HN 0.225 nan 8.360 nan 0.000 0.443 94 P HA -0.070 nan 4.420 nan 0.000 0.264 94 P C -0.622 176.680 177.300 0.003 0.000 1.183 94 P CA -0.029 63.083 63.100 0.019 0.000 0.763 94 P CB 0.243 31.948 31.700 0.009 0.000 0.807 95 L N 4.186 125.398 121.223 -0.018 0.000 2.418 95 L HA 0.142 4.497 4.340 0.024 0.000 0.274 95 L C 1.224 178.070 176.870 -0.040 0.000 1.135 95 L CA 1.044 55.856 54.840 -0.047 0.000 0.870 95 L CB 0.002 42.015 42.059 -0.077 0.000 1.154 95 L HN 0.545 nan 8.230 nan 0.000 0.462 96 T N 1.196 115.727 114.554 -0.040 0.000 2.985 96 T HA 0.190 4.554 4.350 0.024 0.000 0.254 96 T C 0.702 175.373 174.700 -0.048 0.000 1.021 96 T CA -0.167 61.912 62.100 -0.036 0.000 0.957 96 T CB -0.081 68.773 68.868 -0.024 0.000 1.047 96 T HN 0.601 nan 8.240 nan 0.000 0.511 97 R N 2.004 122.467 120.500 -0.061 0.000 2.500 97 R HA 0.600 4.954 4.340 0.024 0.000 0.277 97 R C -0.280 175.968 176.300 -0.087 0.000 1.026 97 R CA -0.671 55.386 56.100 -0.072 0.000 1.058 97 R CB 0.672 30.927 30.300 -0.074 0.000 1.078 97 R HN 0.464 nan 8.270 nan 0.000 0.509 98 Q N 2.073 121.816 119.800 -0.095 0.000 2.458 98 Q HA 0.643 4.997 4.340 0.024 0.000 0.282 98 Q C -1.048 174.868 176.000 -0.140 0.000 1.106 98 Q CA -1.353 54.388 55.803 -0.104 0.000 0.814 98 Q CB 1.808 30.495 28.738 -0.085 0.000 1.425 98 Q HN 0.722 nan 8.270 nan 0.000 0.437 99 A N 1.262 123.994 122.820 -0.146 0.000 2.425 99 A HA 0.208 4.542 4.320 0.024 0.000 0.242 99 A C 0.087 177.539 177.584 -0.220 0.000 1.077 99 A CA -0.391 51.527 52.037 -0.197 0.000 0.781 99 A CB 0.144 19.051 19.000 -0.154 0.000 1.020 99 A HN 0.645 nan 8.150 nan 0.000 0.494 100 E N 0.700 120.686 120.200 -0.356 0.000 2.408 100 E HA 0.064 4.428 4.350 0.024 0.000 0.259 100 E C 1.422 177.939 176.600 -0.138 0.000 1.110 100 E CA 0.752 56.961 56.400 -0.318 0.000 0.929 100 E CB 0.568 29.879 29.700 -0.647 0.000 0.971 100 E HN 0.735 nan 8.360 nan 0.000 0.438 101 S N 0.179 115.847 115.700 -0.053 0.000 2.489 101 S HA -0.039 4.445 4.470 0.024 0.000 0.228 101 S C 0.773 175.417 174.600 0.073 0.000 0.995 101 S CA 0.185 58.389 58.200 0.006 0.000 0.934 101 S CB -0.062 63.145 63.200 0.012 0.000 0.771 101 S HN 0.333 nan 8.310 nan 0.000 0.522 102 T N 3.427 118.066 114.554 0.142 0.000 2.851 102 T HA 0.131 4.495 4.350 0.024 0.000 0.298 102 T C -0.093 174.774 174.700 0.277 0.000 0.977 102 T CA -0.291 61.953 62.100 0.240 0.000 1.126 102 T CB 0.294 69.363 68.868 0.335 0.000 0.916 102 T HN 0.378 nan 8.240 nan 0.000 0.529 103 H N 2.153 121.311 119.070 0.146 0.000 2.972 103 H HA 0.106 4.676 4.556 0.023 0.000 0.343 103 H C 1.338 176.756 175.328 0.150 0.000 1.054 103 H CA 0.266 56.388 56.048 0.123 0.000 1.412 103 H CB 0.755 30.560 29.762 0.071 0.000 1.385 103 H HN 0.800 nan 8.280 nan 0.000 0.600 104 A N 5.004 127.811 122.820 -0.022 0.000 1.940 104 A HA -0.148 4.186 4.320 0.024 0.000 0.219 104 A C 2.603 180.303 177.584 0.194 0.000 1.176 104 A CA 1.628 53.730 52.037 0.108 0.000 0.631 104 A CB -0.621 18.400 19.000 0.036 0.000 0.814 104 A HN 0.556 nan 8.150 nan 0.000 0.446 105 V N 0.008 120.149 119.914 0.378 0.000 2.343 105 V HA -0.260 3.874 4.120 0.024 0.000 0.247 105 V C 2.526 178.680 176.094 0.100 0.000 1.051 105 V CA 2.382 64.807 62.300 0.209 0.000 1.036 105 V CB -0.606 31.313 31.823 0.160 0.000 0.654 105 V HN 0.688 nan 8.190 nan 0.000 0.451 106 K N -0.807 119.675 120.400 0.135 0.000 2.057 106 K HA -0.233 4.101 4.320 0.024 0.000 0.206 106 K C 2.271 178.876 176.600 0.009 0.000 1.050 106 K CA 1.762 58.085 56.287 0.060 0.000 0.935 106 K CB -0.340 32.215 32.500 0.091 0.000 0.715 106 K HN 0.519 nan 8.250 nan 0.000 0.439 107 Y N 1.521 121.748 120.300 -0.121 0.000 2.128 107 Y HA -0.220 4.344 4.550 0.024 0.000 0.284 107 Y C 1.685 177.446 175.900 -0.231 0.000 1.154 107 Y CA 1.672 59.588 58.100 -0.308 0.000 1.149 107 Y CB -0.241 37.721 38.460 -0.830 0.000 0.976 107 Y HN 0.018 nan 8.280 nan 0.000 0.505 108 I N -0.203 120.160 120.570 -0.345 0.000 2.142 108 I HA -0.339 3.845 4.170 0.024 0.000 0.240 108 I C 2.375 178.327 176.117 -0.276 0.000 1.078 108 I CA 1.742 62.836 61.300 -0.343 0.000 1.343 108 I CB -0.460 37.473 38.000 -0.112 0.000 1.046 108 I HN 0.226 nan 8.210 nan 0.000 0.405 109 I N 0.678 121.148 120.570 -0.166 0.000 2.099 109 I HA -0.335 3.849 4.170 0.024 0.000 0.239 109 I C 2.159 178.189 176.117 -0.145 0.000 1.066 109 I CA 1.567 62.793 61.300 -0.124 0.000 1.324 109 I CB -0.584 37.372 38.000 -0.072 0.000 1.037 109 I HN 0.235 nan 8.210 nan 0.000 0.401 110 D N 0.424 120.730 120.400 -0.156 0.000 2.123 110 D HA -0.151 4.503 4.640 0.024 0.000 0.196 110 D C 2.245 178.436 176.300 -0.180 0.000 0.992 110 D CA 1.746 55.666 54.000 -0.134 0.000 0.833 110 D CB -0.483 40.262 40.800 -0.092 0.000 0.954 110 D HN 0.312 nan 8.370 nan 0.000 0.455 111 T N 0.910 115.268 114.554 -0.327 0.000 2.777 111 T HA -0.029 4.335 4.350 0.024 0.000 0.266 111 T C 2.255 176.831 174.700 -0.206 0.000 1.040 111 T CA 0.495 62.398 62.100 -0.329 0.000 1.141 111 T CB -0.243 68.244 68.868 -0.635 0.000 0.868 111 T HN 0.106 nan 8.240 nan 0.000 0.444 112 L N 0.309 121.411 121.223 -0.201 0.000 2.056 112 L HA -0.062 4.292 4.340 0.024 0.000 0.207 112 L C 2.745 179.562 176.870 -0.089 0.000 1.078 112 L CA 0.856 55.621 54.840 -0.125 0.000 0.749 112 L CB -0.525 41.467 42.059 -0.113 0.000 0.901 112 L HN 0.228 nan 8.230 nan 0.000 0.433 113 M N -0.457 119.090 119.600 -0.088 0.000 2.159 113 M HA -0.140 4.354 4.480 0.024 0.000 0.263 113 M C 2.378 178.647 176.300 -0.051 0.000 1.063 113 M CA 1.797 57.060 55.300 -0.061 0.000 1.110 113 M CB -1.270 31.297 32.600 -0.056 0.000 1.374 113 M HN 0.280 nan 8.290 nan 0.000 0.411 114 A N 0.045 122.830 122.820 -0.058 0.000 2.169 114 A HA 0.067 4.401 4.320 0.024 0.000 0.212 114 A C 1.461 179.025 177.584 -0.035 0.000 1.153 114 A CA 0.650 52.663 52.037 -0.041 0.000 0.756 114 A CB -0.458 18.518 19.000 -0.039 0.000 0.813 114 A HN 0.529 nan 8.150 nan 0.000 0.471 115 S N -0.509 115.165 115.700 -0.043 0.000 2.655 115 S HA 0.303 4.788 4.470 0.024 0.000 0.265 115 S C -0.138 174.448 174.600 -0.023 0.000 1.240 115 S CA -0.288 57.892 58.200 -0.033 0.000 0.986 115 S CB 0.672 63.848 63.200 -0.041 0.000 0.985 115 S HN 0.216 nan 8.310 nan 0.000 0.562 116 D N -0.122 120.268 120.400 -0.016 0.000 2.427 116 D HA 0.291 4.945 4.640 0.024 0.000 0.224 116 D C 1.174 177.467 176.300 -0.012 0.000 1.157 116 D CA 0.714 54.706 54.000 -0.012 0.000 0.828 116 D CB -0.079 40.717 40.800 -0.006 0.000 0.974 116 D HN 0.965 nan 8.370 nan 0.000 0.498 117 G N 2.528 111.318 108.800 -0.016 0.000 2.132 117 G HA2 -0.262 3.712 3.960 0.024 0.000 0.234 117 G HA3 -0.262 3.712 3.960 0.024 0.000 0.234 117 G C 0.540 175.434 174.900 -0.009 0.000 0.989 117 G CA 0.377 45.468 45.100 -0.015 0.000 0.676 117 G HN 0.386 nan 8.290 nan 0.000 0.522 118 D N -0.302 120.094 120.400 -0.006 0.000 2.369 118 D HA 0.203 4.857 4.640 0.024 0.000 0.211 118 D C 1.012 177.315 176.300 0.006 0.000 1.077 118 D CA -0.311 53.691 54.000 0.002 0.000 0.842 118 D CB 0.080 40.884 40.800 0.006 0.000 0.947 118 D HN 0.490 nan 8.370 nan 0.000 0.509 119 I N 0.967 121.535 120.570 -0.003 0.000 2.428 119 I HA 0.165 4.350 4.170 0.024 0.000 0.289 119 I C 0.046 176.164 176.117 0.003 0.000 1.019 119 I CA -0.216 61.084 61.300 -0.000 0.000 1.351 119 I CB 1.547 39.535 38.000 -0.019 0.000 1.412 119 I HN -0.258 nan 8.210 nan 0.000 0.513 120 T N 7.060 121.625 114.554 0.019 0.000 2.794 120 T HA 0.500 4.864 4.350 0.024 0.000 0.280 120 T C -0.072 174.642 174.700 0.023 0.000 0.987 120 T CA -0.549 61.565 62.100 0.023 0.000 0.993 120 T CB 0.898 69.794 68.868 0.047 0.000 0.939 120 T HN 0.268 nan 8.240 nan 0.000 0.449 121 L N 3.098 124.325 121.223 0.008 0.000 2.305 121 L HA 0.503 4.857 4.340 0.024 0.000 0.281 121 L C -0.243 176.639 176.870 0.020 0.000 1.085 121 L CA -0.831 54.015 54.840 0.010 0.000 0.813 121 L CB 1.031 43.082 42.059 -0.014 0.000 1.157 121 L HN 0.354 nan 8.230 nan 0.000 0.436 122 V N 3.954 123.891 119.914 0.039 0.000 2.266 122 V HA 0.251 4.385 4.120 0.024 0.000 0.266 122 V C -2.320 173.803 176.094 0.048 0.000 1.036 122 V CA -1.476 60.854 62.300 0.049 0.000 0.828 122 V CB 0.779 32.647 31.823 0.076 0.000 1.081 122 V HN 0.595 nan 8.190 nan 0.000 0.449 123 P HA 0.257 nan 4.420 nan 0.000 0.287 123 P C 0.391 177.719 177.300 0.046 0.000 1.281 123 P CA -0.053 63.067 63.100 0.033 0.000 0.781 123 P CB 1.562 33.269 31.700 0.011 0.000 0.903 124 V N 0.621 120.571 119.914 0.060 0.000 3.166 124 V HA 0.621 4.755 4.120 0.024 0.000 0.332 124 V C 0.397 176.538 176.094 0.079 0.000 1.434 124 V CA 0.192 62.538 62.300 0.077 0.000 1.121 124 V CB 0.339 32.220 31.823 0.096 0.000 1.062 124 V HN 0.516 nan 8.190 nan 0.000 0.489 125 G N 0.179 109.018 108.800 0.065 0.000 3.211 125 G HA2 0.718 4.693 3.960 0.024 0.000 0.262 125 G HA3 0.718 4.693 3.960 0.024 0.000 0.262 125 G C -3.249 171.675 174.900 0.040 0.000 1.352 125 G CA -1.998 43.145 45.100 0.072 0.000 1.004 125 G HN 0.175 nan 8.290 nan 0.000 0.559 126 P HA 0.134 nan 4.420 nan 0.000 0.267 126 P C 0.430 177.714 177.300 -0.027 0.000 1.201 126 P CA 0.035 63.097 63.100 -0.063 0.000 0.775 126 P CB 0.624 32.254 31.700 -0.117 0.000 0.854 127 L N 0.930 122.133 121.223 -0.033 0.000 2.645 127 L HA 0.003 4.358 4.340 0.024 0.000 0.234 127 L C 1.753 178.615 176.870 -0.014 0.000 1.165 127 L CA 0.363 55.196 54.840 -0.013 0.000 0.944 127 L CB -0.648 41.411 42.059 0.001 0.000 1.149 127 L HN 0.360 nan 8.230 nan 0.000 0.446 128 S N 0.388 116.077 115.700 -0.019 0.000 2.359 128 S HA -0.195 4.289 4.470 0.024 0.000 0.223 128 S C 1.717 176.325 174.600 0.014 0.000 1.039 128 S CA 1.632 59.826 58.200 -0.009 0.000 1.042 128 S CB -0.244 62.950 63.200 -0.011 0.000 0.915 128 S HN 0.552 nan 8.310 nan 0.000 0.439 129 N N 1.460 120.177 118.700 0.027 0.000 2.120 129 N HA -0.033 4.722 4.740 0.024 0.000 0.188 129 N C 1.635 177.161 175.510 0.027 0.000 1.024 129 N CA 1.022 54.101 53.050 0.048 0.000 0.852 129 N CB -0.484 38.036 38.487 0.055 0.000 1.003 129 N HN 0.313 nan 8.380 nan 0.000 0.424 130 I N 1.044 121.619 120.570 0.009 0.000 2.202 130 I HA -0.123 4.061 4.170 0.024 0.000 0.242 130 I C 2.332 178.441 176.117 -0.014 0.000 1.091 130 I CA 0.752 62.047 61.300 -0.009 0.000 1.368 130 I CB -1.645 36.342 38.000 -0.022 0.000 1.058 130 I HN -0.004 nan 8.210 nan 0.000 0.410 131 A N 0.897 123.710 122.820 -0.011 0.000 1.902 131 A HA -0.108 4.226 4.320 0.024 0.000 0.217 131 A C 2.568 180.146 177.584 -0.010 0.000 1.181 131 A CA 1.699 53.729 52.037 -0.011 0.000 0.623 131 A CB -0.939 18.055 19.000 -0.009 0.000 0.818 131 A HN 0.244 nan 8.150 nan 0.000 0.443 132 V N -0.067 119.845 119.914 -0.004 0.000 2.295 132 V HA -0.250 3.884 4.120 0.024 0.000 0.246 132 V C 3.071 179.158 176.094 -0.012 0.000 1.049 132 V CA 1.918 64.215 62.300 -0.007 0.000 1.024 132 V CB -1.331 30.492 31.823 0.001 0.000 0.648 132 V HN 0.613 nan 8.190 nan 0.000 0.447 133 A N -0.531 122.285 122.820 -0.007 0.000 1.908 133 A HA -0.286 4.048 4.320 0.024 0.000 0.218 133 A C 2.258 179.827 177.584 -0.026 0.000 1.181 133 A CA 2.464 54.490 52.037 -0.018 0.000 0.627 133 A CB -0.537 18.451 19.000 -0.021 0.000 0.818 133 A HN 0.504 nan 8.150 nan 0.000 0.445 134 M N -1.514 118.072 119.600 -0.025 0.000 2.159 134 M HA -0.120 4.374 4.480 0.024 0.000 0.263 134 M C 2.232 178.519 176.300 -0.021 0.000 1.063 134 M CA 1.202 56.487 55.300 -0.026 0.000 1.110 134 M CB -0.176 32.408 32.600 -0.026 0.000 1.374 134 M HN 0.229 nan 8.290 nan 0.000 0.411 135 R N -0.583 119.907 120.500 -0.018 0.000 2.173 135 R HA 0.110 4.464 4.340 0.024 0.000 0.208 135 R C 1.892 178.181 176.300 -0.019 0.000 1.035 135 R CA 0.782 56.873 56.100 -0.016 0.000 1.004 135 R CB -0.578 29.715 30.300 -0.012 0.000 0.917 135 R HN 0.449 nan 8.270 nan 0.000 0.462 136 M N 0.144 119.730 119.600 -0.022 0.000 2.200 136 M HA -0.118 4.376 4.480 0.024 0.000 0.265 136 M C 0.141 176.426 176.300 -0.025 0.000 1.066 136 M CA 1.475 56.760 55.300 -0.026 0.000 1.127 136 M CB 0.399 32.980 32.600 -0.032 0.000 1.379 136 M HN -0.174 nan 8.290 nan 0.000 0.420 137 Q N -0.189 119.595 119.800 -0.027 0.000 3.090 137 Q HA 0.291 4.645 4.340 0.024 0.000 0.241 137 Q C -2.363 173.621 176.000 -0.027 0.000 0.958 137 Q CA -1.939 53.848 55.803 -0.028 0.000 0.715 137 Q CB 0.927 29.645 28.738 -0.033 0.000 1.298 137 Q HN 0.043 nan 8.270 nan 0.000 0.468 138 P HA -0.110 nan 4.420 nan 0.000 0.223 138 P C 0.618 177.904 177.300 -0.022 0.000 1.144 138 P CA 1.310 64.397 63.100 -0.021 0.000 0.783 138 P CB 0.279 31.970 31.700 -0.016 0.000 0.771 139 A N 0.129 122.935 122.820 -0.023 0.000 2.178 139 A HA -0.148 4.186 4.320 0.024 0.000 0.218 139 A C 1.962 179.528 177.584 -0.030 0.000 1.157 139 A CA 1.018 53.041 52.037 -0.024 0.000 0.689 139 A CB -1.520 17.467 19.000 -0.023 0.000 0.787 139 A HN 0.398 nan 8.150 nan 0.000 0.465 140 I N -3.382 117.167 120.570 -0.036 0.000 2.676 140 I HA -0.133 4.051 4.170 0.024 0.000 0.259 140 I C 1.884 177.978 176.117 -0.039 0.000 1.194 140 I CA 0.803 62.077 61.300 -0.043 0.000 1.473 140 I CB -0.390 37.578 38.000 -0.053 0.000 1.096 140 I HN 0.193 nan 8.210 nan 0.000 0.443 141 L N 1.722 122.925 121.223 -0.032 0.000 1.990 141 L HA -0.103 4.252 4.340 0.024 0.000 0.213 141 L C 0.081 176.935 176.870 -0.027 0.000 1.072 141 L CA 1.757 56.579 54.840 -0.030 0.000 0.755 141 L CB -2.366 39.678 42.059 -0.025 0.000 0.889 141 L HN 0.303 nan 8.230 nan 0.000 0.432 142 P HA -0.113 nan 4.420 nan 0.000 0.233 142 P C 1.027 178.314 177.300 -0.021 0.000 1.167 142 P CA 1.038 64.126 63.100 -0.019 0.000 0.770 142 P CB -0.017 31.673 31.700 -0.016 0.000 0.837 143 K N -0.208 120.175 120.400 -0.027 0.000 2.305 143 K HA 0.123 4.457 4.320 0.024 0.000 0.199 143 K C 1.062 177.643 176.600 -0.031 0.000 1.047 143 K CA 0.111 56.380 56.287 -0.030 0.000 0.976 143 K CB -0.115 32.361 32.500 -0.040 0.000 0.765 143 K HN 0.314 nan 8.250 nan 0.000 0.474 144 I N 2.110 122.661 120.570 -0.032 0.000 2.379 144 I HA 0.068 4.252 4.170 0.024 0.000 0.290 144 I C 1.840 177.944 176.117 -0.021 0.000 1.063 144 I CA -0.086 61.196 61.300 -0.031 0.000 1.351 144 I CB 0.920 38.896 38.000 -0.039 0.000 1.410 144 I HN 0.021 nan 8.210 nan 0.000 0.505 145 R N 5.149 125.642 120.500 -0.013 0.000 2.073 145 R HA -0.024 4.330 4.340 0.024 0.000 0.234 145 R C 0.455 176.755 176.300 -0.000 0.000 1.134 145 R CA 1.475 57.574 56.100 -0.002 0.000 0.952 145 R CB 0.333 30.638 30.300 0.008 0.000 0.850 145 R HN 0.778 nan 8.270 nan 0.000 0.433 146 E N -1.183 119.016 120.200 -0.002 0.000 2.396 146 E HA 0.289 4.653 4.350 0.024 0.000 0.280 146 E C -1.724 174.864 176.600 -0.019 0.000 1.065 146 E CA -0.649 55.748 56.400 -0.004 0.000 0.831 146 E CB 1.333 31.052 29.700 0.031 0.000 1.272 146 E HN 0.130 nan 8.360 nan 0.000 0.443 147 I N 2.718 123.259 120.570 -0.049 0.000 2.418 147 I HA 0.332 4.516 4.170 0.024 0.000 0.287 147 I C -0.829 175.244 176.117 -0.073 0.000 1.008 147 I CA -0.987 60.274 61.300 -0.065 0.000 1.104 147 I CB 1.843 39.774 38.000 -0.116 0.000 1.264 147 I HN 0.207 nan 8.210 nan 0.000 0.438 148 V N 7.309 127.201 119.914 -0.037 0.000 2.293 148 V HA 0.351 4.486 4.120 0.024 0.000 0.275 148 V C -0.181 175.894 176.094 -0.032 0.000 1.021 148 V CA -0.602 61.666 62.300 -0.053 0.000 0.815 148 V CB 0.926 32.757 31.823 0.014 0.000 1.025 148 V HN 0.501 nan 8.190 nan 0.000 0.448 149 L N 2.399 123.592 121.223 -0.050 0.000 2.334 149 L HA 0.776 5.130 4.340 0.024 0.000 0.276 149 L C -0.357 176.526 176.870 0.022 0.000 1.014 149 L CA -0.563 54.273 54.840 -0.008 0.000 0.815 149 L CB 1.574 43.621 42.059 -0.020 0.000 1.268 149 L HN 0.470 nan 8.230 nan 0.000 0.428 150 M N 3.235 122.866 119.600 0.052 0.000 2.120 150 M HA 0.721 5.215 4.480 0.024 0.000 0.354 150 M C -0.094 176.253 176.300 0.077 0.000 1.287 150 M CA 0.287 55.631 55.300 0.073 0.000 1.103 150 M CB -0.003 32.658 32.600 0.102 0.000 1.623 150 M HN 1.059 nan 8.290 nan 0.000 0.471 151 G N 2.339 111.187 108.800 0.080 0.000 2.340 151 G HA2 0.498 4.472 3.960 0.024 0.000 0.300 151 G HA3 0.498 4.472 3.960 0.024 0.000 0.300 151 G C -0.683 174.260 174.900 0.073 0.000 1.488 151 G CA 0.273 45.419 45.100 0.077 0.000 0.878 151 G HN 1.238 nan 8.290 nan 0.000 0.618 152 G N -1.149 107.670 108.800 0.032 0.000 2.757 152 G HA2 0.556 4.530 3.960 0.024 0.000 0.638 152 G HA3 0.556 4.530 3.960 0.024 0.000 0.638 152 G C -0.038 174.857 174.900 -0.009 0.000 1.344 152 G CA 0.806 45.901 45.100 -0.009 0.000 0.855 152 G HN 2.825 nan 8.290 nan 0.000 0.537 153 A N -1.210 121.592 122.820 -0.030 0.000 2.547 153 A HA 0.757 5.091 4.320 0.024 0.000 0.298 153 A C -0.058 177.506 177.584 -0.034 0.000 1.062 153 A CA 0.485 52.482 52.037 -0.068 0.000 0.748 153 A CB 0.414 19.360 19.000 -0.091 0.000 1.288 153 A HN 2.277 nan 8.150 nan 0.000 0.396 154 Y N 1.248 121.532 120.300 -0.026 0.000 2.395 154 Y HA 0.411 4.976 4.550 0.024 0.000 0.293 154 Y C 1.251 177.139 175.900 -0.020 0.000 1.123 154 Y CA 0.956 59.038 58.100 -0.030 0.000 1.227 154 Y CB -0.365 38.082 38.460 -0.022 0.000 1.012 154 Y HN 0.657 nan 8.280 nan 0.000 0.552 155 G N 0.394 109.036 108.800 -0.262 0.000 3.387 155 G HA2 0.247 4.222 3.960 0.024 0.000 0.195 155 G HA3 0.247 4.222 3.960 0.024 0.000 0.195 155 G C -0.552 174.289 174.900 -0.097 0.000 1.853 155 G CA -0.132 44.883 45.100 -0.142 0.000 0.879 155 G HN 0.172 nan 8.290 nan 0.000 0.651 156 T N 0.744 115.235 114.554 -0.105 0.000 2.845 156 T HA 0.537 4.902 4.350 0.024 0.000 0.288 156 T C 0.786 175.446 174.700 -0.066 0.000 0.980 156 T CA 0.167 62.226 62.100 -0.067 0.000 1.071 156 T CB 1.231 70.065 68.868 -0.055 0.000 0.941 156 T HN 0.565 nan 8.240 nan 0.000 0.487 157 G N 2.000 110.769 108.800 -0.051 0.000 2.516 157 G HA2 0.242 4.216 3.960 0.024 0.000 0.276 157 G HA3 0.242 4.216 3.960 0.024 0.000 0.276 157 G C 0.792 175.678 174.900 -0.023 0.000 1.390 157 G CA -0.444 44.634 45.100 -0.037 0.000 1.050 157 G HN 0.716 nan 8.290 nan 0.000 0.519 158 N N -2.122 116.584 118.700 0.011 0.000 2.742 158 N HA 0.061 4.815 4.740 0.024 0.000 0.233 158 N C 1.601 177.124 175.510 0.023 0.000 1.033 158 N CA 0.234 53.299 53.050 0.025 0.000 0.993 158 N CB -0.352 38.168 38.487 0.055 0.000 1.544 158 N HN 0.352 nan 8.380 nan 0.000 0.459 159 F N 2.148 122.056 119.950 -0.070 0.000 2.186 159 F HA 0.084 4.622 4.527 0.018 0.000 0.299 159 F C 0.961 176.593 175.800 -0.281 0.000 1.090 159 F CA 1.474 59.405 58.000 -0.115 0.000 1.307 159 F CB -0.007 38.965 39.000 -0.046 0.000 1.019 159 F HN 0.283 nan 8.300 nan 0.000 0.489 160 T N -4.277 110.156 114.554 -0.201 0.000 2.888 160 T HA 0.374 4.738 4.350 0.024 0.000 0.288 160 T C -2.005 172.619 174.700 -0.126 0.000 1.063 160 T CA -1.872 60.094 62.100 -0.224 0.000 1.010 160 T CB 1.378 70.063 68.868 -0.305 0.000 1.214 160 T HN -0.347 nan 8.240 nan 0.000 0.533 161 P HA -0.003 nan 4.420 nan 0.000 0.218 161 P C 1.307 178.578 177.300 -0.049 0.000 1.146 161 P CA 0.948 64.013 63.100 -0.059 0.000 0.813 161 P CB 0.048 31.724 31.700 -0.041 0.000 0.778 162 S N -1.917 113.754 115.700 -0.050 0.000 2.483 162 S HA 0.335 4.819 4.470 0.024 0.000 0.221 162 S C 0.901 175.481 174.600 -0.034 0.000 1.030 162 S CA 0.120 58.304 58.200 -0.026 0.000 0.925 162 S CB 0.123 63.328 63.200 0.007 0.000 0.795 162 S HN 0.103 nan 8.310 nan 0.000 0.511 163 A N 1.384 124.166 122.820 -0.063 0.000 2.386 163 A HA 0.645 4.979 4.320 0.024 0.000 0.311 163 A C -0.457 177.111 177.584 -0.025 0.000 1.068 163 A CA -0.572 51.439 52.037 -0.044 0.000 0.743 163 A CB 1.184 20.185 19.000 0.002 0.000 1.258 163 A HN 0.104 nan 8.150 nan 0.000 0.429 164 E N 1.823 122.027 120.200 0.008 0.000 2.313 164 E HA 0.202 4.566 4.350 0.024 0.000 0.272 164 E C 0.252 176.908 176.600 0.093 0.000 1.038 164 E CA -0.516 55.915 56.400 0.052 0.000 0.863 164 E CB 0.764 30.479 29.700 0.025 0.000 1.060 164 E HN 0.578 nan 8.360 nan 0.000 0.402 165 F N 5.307 125.276 119.950 0.033 0.000 2.065 165 F HA -0.318 4.221 4.527 0.021 0.000 0.298 165 F C 1.557 177.339 175.800 -0.029 0.000 1.112 165 F CA 2.205 60.204 58.000 -0.002 0.000 1.212 165 F CB -0.187 38.823 39.000 0.016 0.000 0.975 165 F HN 0.503 nan 8.300 nan 0.000 0.476 166 N N 0.899 119.580 118.700 -0.032 0.000 2.091 166 N HA -0.223 4.531 4.740 0.024 0.000 0.193 166 N C 1.918 177.303 175.510 -0.208 0.000 1.021 166 N CA 2.025 55.000 53.050 -0.124 0.000 0.862 166 N CB -0.536 37.972 38.487 0.036 0.000 1.018 166 N HN 0.318 nan 8.380 nan 0.000 0.429 167 I N -0.129 120.363 120.570 -0.130 0.000 2.233 167 I HA -0.138 4.046 4.170 0.024 0.000 0.243 167 I C 2.089 178.071 176.117 -0.225 0.000 1.093 167 I CA 0.570 61.788 61.300 -0.136 0.000 1.380 167 I CB -1.306 36.636 38.000 -0.096 0.000 1.067 167 I HN -0.031 nan 8.210 nan 0.000 0.413 168 F N 2.381 122.100 119.950 -0.385 0.000 2.161 168 F HA -0.179 4.360 4.527 0.020 0.000 0.300 168 F C 2.483 177.959 175.800 -0.540 0.000 1.089 168 F CA 1.411 59.143 58.000 -0.446 0.000 1.282 168 F CB -0.264 38.533 39.000 -0.338 0.000 1.010 168 F HN 0.047 nan 8.300 nan 0.000 0.485 169 A N -1.484 120.926 122.820 -0.683 0.000 2.067 169 A HA -0.108 4.227 4.320 0.024 0.000 0.219 169 A C 0.610 177.920 177.584 -0.456 0.000 1.158 169 A CA 1.682 53.289 52.037 -0.717 0.000 0.661 169 A CB -0.362 18.058 19.000 -0.967 0.000 0.801 169 A HN 0.374 nan 8.150 nan 0.000 0.452 170 D N -2.625 117.542 120.400 -0.389 0.000 2.752 170 D HA 0.255 4.910 4.640 0.024 0.000 0.242 170 D C -2.521 173.625 176.300 -0.257 0.000 1.295 170 D CA -1.181 52.657 54.000 -0.270 0.000 0.846 170 D CB 0.900 41.598 40.800 -0.170 0.000 1.454 170 D HN -0.044 nan 8.370 nan 0.000 0.535 171 P HA -0.054 nan 4.420 nan 0.000 0.219 171 P C 0.925 178.125 177.300 -0.166 0.000 1.150 171 P CA 0.948 63.838 63.100 -0.350 0.000 0.814 171 P CB 0.703 31.973 31.700 -0.717 0.000 0.787 172 E N -0.237 119.898 120.200 -0.108 0.000 2.107 172 E HA -0.083 4.281 4.350 0.024 0.000 0.191 172 E C 2.136 178.721 176.600 -0.026 0.000 0.982 172 E CA 1.308 57.687 56.400 -0.035 0.000 0.809 172 E CB -1.188 28.507 29.700 -0.008 0.000 0.756 172 E HN 0.105 nan 8.360 nan 0.000 0.459 173 A N 1.176 123.971 122.820 -0.042 0.000 1.883 173 A HA -0.149 4.186 4.320 0.024 0.000 0.217 173 A C 2.387 179.976 177.584 0.008 0.000 1.186 173 A CA 2.010 54.034 52.037 -0.023 0.000 0.624 173 A CB -0.950 18.027 19.000 -0.037 0.000 0.822 173 A HN 0.292 nan 8.150 nan 0.000 0.444 174 A N -0.211 122.615 122.820 0.009 0.000 1.902 174 A HA -0.158 4.176 4.320 0.024 0.000 0.217 174 A C 2.159 179.851 177.584 0.181 0.000 1.181 174 A CA 2.196 54.301 52.037 0.115 0.000 0.623 174 A CB -0.464 18.564 19.000 0.047 0.000 0.818 174 A HN 0.496 nan 8.150 nan 0.000 0.443 175 R N 0.130 120.669 120.500 0.066 0.000 2.083 175 R HA -0.114 4.240 4.340 0.024 0.000 0.237 175 R C 1.784 178.137 176.300 0.088 0.000 1.137 175 R CA 2.235 58.377 56.100 0.070 0.000 0.951 175 R CB -1.309 29.006 30.300 0.025 0.000 0.851 175 R HN 0.246 nan 8.270 nan 0.000 0.434 176 V N -0.187 119.759 119.914 0.054 0.000 2.252 176 V HA -0.272 3.862 4.120 0.024 0.000 0.249 176 V C 2.386 178.496 176.094 0.026 0.000 1.056 176 V CA 2.053 64.372 62.300 0.032 0.000 1.022 176 V CB -0.532 31.297 31.823 0.011 0.000 0.641 176 V HN 0.243 nan 8.190 nan 0.000 0.445 177 V N -1.094 118.832 119.914 0.020 0.000 2.343 177 V HA -0.247 3.887 4.120 0.024 0.000 0.247 177 V C 2.087 178.102 176.094 -0.131 0.000 1.051 177 V CA 2.145 64.400 62.300 -0.075 0.000 1.036 177 V CB -0.734 31.013 31.823 -0.127 0.000 0.654 177 V HN 0.487 nan 8.190 nan 0.000 0.451 178 F N 0.792 120.718 119.950 -0.039 0.000 2.748 178 F HA -0.026 4.515 4.527 0.023 0.000 0.299 178 F C 2.111 177.893 175.800 -0.029 0.000 1.154 178 F CA 1.264 59.235 58.000 -0.048 0.000 1.446 178 F CB -0.305 38.649 39.000 -0.077 0.000 1.112 178 F HN 0.298 nan 8.300 nan 0.000 0.584 179 T N -4.626 109.993 114.554 0.110 0.000 3.085 179 T HA 0.055 4.419 4.350 0.024 0.000 0.264 179 T C 1.803 176.525 174.700 0.037 0.000 1.019 179 T CA 0.451 62.599 62.100 0.081 0.000 0.910 179 T CB -0.341 68.574 68.868 0.077 0.000 1.059 179 T HN 0.153 nan 8.240 nan 0.000 0.542 180 S N 1.293 116.994 115.700 0.001 0.000 2.428 180 S HA 0.279 4.763 4.470 0.024 0.000 0.230 180 S C 2.250 176.842 174.600 -0.013 0.000 1.014 180 S CA 0.834 59.024 58.200 -0.018 0.000 0.957 180 S CB -0.979 62.192 63.200 -0.049 0.000 0.784 180 S HN 1.333 nan 8.310 nan 0.000 0.499 181 G N 0.244 109.039 108.800 -0.008 0.000 2.179 181 G HA2 -0.243 3.731 3.960 0.024 0.000 0.260 181 G HA3 -0.243 3.731 3.960 0.024 0.000 0.260 181 G C 0.104 174.993 174.900 -0.018 0.000 0.977 181 G CA 0.116 45.216 45.100 -0.000 0.000 0.641 181 G HN 0.720 nan 8.290 nan 0.000 0.533 182 V N 2.036 121.925 119.914 -0.041 0.000 2.686 182 V HA 0.391 4.525 4.120 0.024 0.000 0.295 182 V C -1.376 174.683 176.094 -0.059 0.000 1.055 182 V CA -1.174 61.096 62.300 -0.049 0.000 1.050 182 V CB 1.218 33.001 31.823 -0.066 0.000 0.984 182 V HN 0.131 nan 8.190 nan 0.000 0.482 183 P HA 0.165 nan 4.420 nan 0.000 0.263 183 P C -0.803 176.455 177.300 -0.070 0.000 1.195 183 P CA 0.345 63.423 63.100 -0.036 0.000 0.762 183 P CB 0.231 31.924 31.700 -0.011 0.000 0.799 184 L N 3.331 124.498 121.223 -0.094 0.000 2.334 184 L HA 0.616 4.971 4.340 0.024 0.000 0.276 184 L C -0.276 176.526 176.870 -0.114 0.000 1.014 184 L CA -1.130 53.618 54.840 -0.154 0.000 0.815 184 L CB 1.990 43.880 42.059 -0.282 0.000 1.268 184 L HN 0.040 nan 8.230 nan 0.000 0.428 185 V N 3.259 123.086 119.914 -0.145 0.000 2.531 185 V HA 0.434 4.569 4.120 0.024 0.000 0.301 185 V C -0.323 175.675 176.094 -0.160 0.000 1.034 185 V CA -0.390 61.792 62.300 -0.196 0.000 0.865 185 V CB 1.979 33.568 31.823 -0.390 0.000 0.995 185 V HN 0.763 nan 8.190 nan 0.000 0.424 186 M N 6.035 125.581 119.600 -0.090 0.000 2.078 186 M HA 0.523 5.017 4.480 0.024 0.000 0.320 186 M C -1.010 175.282 176.300 -0.012 0.000 0.969 186 M CA -0.581 54.724 55.300 0.008 0.000 0.929 186 M CB 1.235 33.925 32.600 0.150 0.000 1.504 186 M HN 0.491 nan 8.290 nan 0.000 0.419 187 M N 4.452 124.041 119.600 -0.018 0.000 2.664 187 M HA 0.299 4.793 4.480 0.024 0.000 0.332 187 M C 0.447 176.777 176.300 0.050 0.000 1.354 187 M CA -0.082 55.219 55.300 0.003 0.000 1.399 187 M CB -0.569 32.029 32.600 -0.003 0.000 1.224 187 M HN 0.769 nan 8.290 nan 0.000 0.479 188 G N 1.746 110.582 108.800 0.061 0.000 2.557 188 G HA2 0.505 4.479 3.960 0.024 0.000 0.292 188 G HA3 0.505 4.479 3.960 0.024 0.000 0.292 188 G C 0.947 175.869 174.900 0.037 0.000 1.237 188 G CA -0.722 44.409 45.100 0.052 0.000 0.978 188 G HN 0.702 nan 8.290 nan 0.000 0.498 189 L N -0.151 121.079 121.223 0.011 0.000 2.131 189 L HA -0.086 4.268 4.340 0.024 0.000 0.210 189 L C 2.405 179.257 176.870 -0.029 0.000 1.092 189 L CA 1.131 55.989 54.840 0.032 0.000 0.759 189 L CB -0.311 41.753 42.059 0.009 0.000 0.903 189 L HN 0.552 nan 8.230 nan 0.000 0.435 190 D N 0.289 120.602 120.400 -0.145 0.000 2.123 190 D HA -0.249 4.405 4.640 0.024 0.000 0.196 190 D C 2.156 178.415 176.300 -0.068 0.000 0.992 190 D CA 1.475 55.339 54.000 -0.227 0.000 0.833 190 D CB -0.014 40.409 40.800 -0.628 0.000 0.954 190 D HN 0.368 nan 8.370 nan 0.000 0.455 191 L N 0.973 122.190 121.223 -0.010 0.000 2.084 191 L HA -0.116 4.238 4.340 0.024 0.000 0.202 191 L C 2.732 179.587 176.870 -0.024 0.000 1.074 191 L CA 1.655 56.499 54.840 0.007 0.000 0.757 191 L CB -0.499 41.575 42.059 0.026 0.000 0.918 191 L HN 0.039 nan 8.230 nan 0.000 0.444 192 T N -3.232 111.324 114.554 0.002 0.000 2.867 192 T HA -0.111 4.253 4.350 0.024 0.000 0.268 192 T C 1.674 176.327 174.700 -0.079 0.000 1.057 192 T CA 1.140 63.225 62.100 -0.025 0.000 1.136 192 T CB -0.627 68.337 68.868 0.160 0.000 0.874 192 T HN 0.284 nan 8.240 nan 0.000 0.466 193 N N 1.837 120.539 118.700 0.003 0.000 2.443 193 N HA -0.051 4.703 4.740 0.024 0.000 0.184 193 N C 1.861 177.360 175.510 -0.019 0.000 1.037 193 N CA 0.845 53.891 53.050 -0.006 0.000 0.896 193 N CB -0.314 38.188 38.487 0.025 0.000 0.959 193 N HN 0.670 nan 8.380 nan 0.000 0.442 194 Q N -0.683 119.102 119.800 -0.025 0.000 2.378 194 Q HA 0.009 4.364 4.340 0.024 0.000 0.205 194 Q C 0.555 176.567 176.000 0.021 0.000 0.954 194 Q CA 0.862 56.665 55.803 0.001 0.000 0.901 194 Q CB 0.109 28.845 28.738 -0.003 0.000 0.981 194 Q HN 0.354 nan 8.270 nan 0.000 0.483 195 T N -1.343 113.191 114.554 -0.034 0.000 3.419 195 T HA 0.295 4.659 4.350 0.024 0.000 0.228 195 T C 0.184 175.054 174.700 0.283 0.000 0.939 195 T CA -0.622 61.492 62.100 0.023 0.000 0.992 195 T CB -0.369 68.313 68.868 -0.310 0.000 1.186 195 T HN 0.066 nan 8.240 nan 0.000 0.612 196 V N 0.827 120.898 119.914 0.261 0.000 2.521 196 V HA 0.323 4.458 4.120 0.024 0.000 0.286 196 V C 0.526 176.791 176.094 0.285 0.000 1.034 196 V CA -1.226 61.198 62.300 0.207 0.000 1.045 196 V CB -0.237 31.644 31.823 0.097 0.000 0.974 196 V HN 0.785 nan 8.190 nan 0.000 0.480 197 C N 8.483 127.880 119.300 0.163 0.000 2.322 197 C HA 0.651 5.125 4.460 0.024 0.000 0.343 197 C C 1.047 175.986 174.990 -0.085 0.000 1.190 197 C CA 0.244 59.236 59.018 -0.044 0.000 1.704 197 C CB -1.087 26.666 27.740 0.021 0.000 2.293 197 C HN 1.200 nan 8.230 nan 0.000 0.523 198 T N 4.641 119.106 114.554 -0.149 0.000 2.874 198 T HA 0.381 4.745 4.350 0.024 0.000 0.281 198 T C -1.572 173.071 174.700 -0.096 0.000 0.994 198 T CA -1.357 60.682 62.100 -0.100 0.000 1.015 198 T CB 1.018 69.832 68.868 -0.089 0.000 1.028 198 T HN 0.389 nan 8.240 nan 0.000 0.523 199 P HA -0.197 nan 4.420 nan 0.000 0.218 199 P C 1.347 178.616 177.300 -0.052 0.000 1.152 199 P CA 1.477 64.554 63.100 -0.037 0.000 0.857 199 P CB -0.016 31.672 31.700 -0.020 0.000 0.787 200 D N -1.113 119.240 120.400 -0.078 0.000 2.234 200 D HA -0.072 4.582 4.640 0.024 0.000 0.205 200 D C 1.731 177.944 176.300 -0.145 0.000 0.962 200 D CA 0.791 54.739 54.000 -0.088 0.000 0.855 200 D CB -0.904 39.853 40.800 -0.072 0.000 0.951 200 D HN 0.034 nan 8.370 nan 0.000 0.500 201 V N 1.408 121.179 119.914 -0.238 0.000 2.343 201 V HA -0.213 3.921 4.120 0.024 0.000 0.247 201 V C 2.777 178.749 176.094 -0.203 0.000 1.051 201 V CA 1.261 63.323 62.300 -0.396 0.000 1.036 201 V CB -0.452 30.871 31.823 -0.833 0.000 0.654 201 V HN 0.187 nan 8.190 nan 0.000 0.451 202 I N 0.559 121.105 120.570 -0.039 0.000 2.226 202 I HA -0.225 3.959 4.170 0.024 0.000 0.245 202 I C 2.680 178.815 176.117 0.031 0.000 1.100 202 I CA 1.491 62.861 61.300 0.117 0.000 1.374 202 I CB -0.646 37.413 38.000 0.098 0.000 1.057 202 I HN 0.278 nan 8.210 nan 0.000 0.413 203 A N 0.919 123.727 122.820 -0.021 0.000 1.902 203 A HA -0.251 4.083 4.320 0.024 0.000 0.217 203 A C 2.455 180.009 177.584 -0.050 0.000 1.181 203 A CA 1.840 53.861 52.037 -0.027 0.000 0.623 203 A CB -0.689 18.292 19.000 -0.030 0.000 0.818 203 A HN 0.386 nan 8.150 nan 0.000 0.443 204 R N -1.127 119.320 120.500 -0.088 0.000 2.091 204 R HA -0.166 4.188 4.340 0.024 0.000 0.238 204 R C 1.905 178.128 176.300 -0.127 0.000 1.136 204 R CA 2.074 58.109 56.100 -0.108 0.000 0.959 204 R CB -0.279 29.935 30.300 -0.144 0.000 0.856 204 R HN 0.416 nan 8.270 nan 0.000 0.437 205 M N 0.509 120.001 119.600 -0.180 0.000 2.200 205 M HA -0.048 4.446 4.480 0.024 0.000 0.265 205 M C 1.845 178.106 176.300 -0.065 0.000 1.066 205 M CA 1.475 56.651 55.300 -0.206 0.000 1.127 205 M CB -0.903 31.404 32.600 -0.487 0.000 1.379 205 M HN 0.197 nan 8.290 nan 0.000 0.420 206 E N 0.053 120.247 120.200 -0.009 0.000 2.085 206 E HA -0.190 4.174 4.350 0.024 0.000 0.194 206 E C 2.287 178.883 176.600 -0.007 0.000 0.994 206 E CA 1.016 57.423 56.400 0.011 0.000 0.801 206 E CB -0.151 29.560 29.700 0.018 0.000 0.743 206 E HN 0.407 nan 8.360 nan 0.000 0.453 207 R N 0.194 120.681 120.500 -0.021 0.000 2.092 207 R HA -0.096 4.258 4.340 0.024 0.000 0.231 207 R C 2.264 178.551 176.300 -0.021 0.000 1.119 207 R CA 1.009 57.097 56.100 -0.020 0.000 0.970 207 R CB -0.120 30.165 30.300 -0.025 0.000 0.864 207 R HN 0.119 nan 8.270 nan 0.000 0.440 208 A N 0.216 123.017 122.820 -0.032 0.000 1.877 208 A HA 0.096 4.431 4.320 0.024 0.000 0.216 208 A C 1.244 178.823 177.584 -0.008 0.000 1.186 208 A CA 1.617 53.638 52.037 -0.026 0.000 0.620 208 A CB -0.793 18.181 19.000 -0.044 0.000 0.822 208 A HN 0.576 nan 8.150 nan 0.000 0.443 209 G N -2.479 106.318 108.800 -0.005 0.000 2.542 209 G HA2 0.359 4.334 3.960 0.024 0.000 0.235 209 G HA3 0.359 4.334 3.960 0.024 0.000 0.235 209 G C 1.164 176.079 174.900 0.025 0.000 1.286 209 G CA 0.418 45.524 45.100 0.010 0.000 0.904 209 G HN 2.556 nan 8.290 nan 0.000 0.577 210 G N -1.470 107.348 108.800 0.029 0.000 2.804 210 G HA2 0.169 4.143 3.960 0.024 0.000 0.230 210 G HA3 0.169 4.143 3.960 0.024 0.000 0.230 210 G C -0.860 174.064 174.900 0.039 0.000 1.386 210 G CA 0.646 45.773 45.100 0.046 0.000 0.875 210 G HN 1.185 nan 8.290 nan 0.000 0.557 211 P HA -0.062 nan 4.420 nan 0.000 0.216 211 P C 2.234 179.510 177.300 -0.039 0.000 1.153 211 P CA 3.181 66.287 63.100 0.011 0.000 0.858 211 P CB -0.124 31.594 31.700 0.029 0.000 0.789 212 A N -0.553 122.224 122.820 -0.073 0.000 1.929 212 A HA 0.021 4.355 4.320 0.024 0.000 0.216 212 A C 2.457 180.051 177.584 0.016 0.000 1.176 212 A CA 1.783 53.739 52.037 -0.135 0.000 0.628 212 A CB -1.737 17.114 19.000 -0.247 0.000 0.816 212 A HN 0.271 nan 8.150 nan 0.000 0.444 213 G N -0.262 108.557 108.800 0.032 0.000 2.404 213 G HA2 -0.197 3.777 3.960 0.024 0.000 0.215 213 G HA3 -0.197 3.777 3.960 0.024 0.000 0.215 213 G C 1.409 176.357 174.900 0.080 0.000 1.174 213 G CA 1.004 46.132 45.100 0.045 0.000 0.780 213 G HN 0.623 nan 8.290 nan 0.000 0.537 214 E N -0.340 119.885 120.200 0.042 0.000 2.051 214 E HA -0.104 4.260 4.350 0.024 0.000 0.192 214 E C 2.377 178.995 176.600 0.029 0.000 0.991 214 E CA 0.760 57.176 56.400 0.027 0.000 0.799 214 E CB -0.192 29.507 29.700 -0.002 0.000 0.748 214 E HN 0.313 nan 8.360 nan 0.000 0.449 215 L N 0.277 121.516 121.223 0.026 0.000 2.012 215 L HA -0.169 4.185 4.340 0.024 0.000 0.210 215 L C 2.113 179.030 176.870 0.078 0.000 1.073 215 L CA 1.585 56.438 54.840 0.022 0.000 0.748 215 L CB -0.482 41.588 42.059 0.018 0.000 0.891 215 L HN 0.109 nan 8.230 nan 0.000 0.431 216 F N -0.750 119.197 119.950 -0.004 0.000 2.095 216 F HA -0.290 4.252 4.527 0.026 0.000 0.298 216 F C 2.838 178.654 175.800 0.027 0.000 1.104 216 F CA 1.927 59.943 58.000 0.027 0.000 1.232 216 F CB -0.502 38.510 39.000 0.020 0.000 0.987 216 F HN 0.251 nan 8.300 nan 0.000 0.475 217 S N 0.033 115.880 115.700 0.245 0.000 2.348 217 S HA -0.225 4.259 4.470 0.024 0.000 0.221 217 S C 1.880 176.504 174.600 0.040 0.000 1.033 217 S CA 1.894 60.178 58.200 0.142 0.000 1.010 217 S CB -0.691 62.577 63.200 0.113 0.000 0.891 217 S HN 0.481 nan 8.310 nan 0.000 0.442 218 D N 1.287 121.697 120.400 0.017 0.000 2.104 218 D HA -0.069 4.585 4.640 0.024 0.000 0.194 218 D C 1.971 178.288 176.300 0.028 0.000 0.994 218 D CA 1.338 55.334 54.000 -0.005 0.000 0.830 218 D CB -0.512 40.244 40.800 -0.073 0.000 0.959 218 D HN 0.472 nan 8.370 nan 0.000 0.452 219 I N 0.459 121.037 120.570 0.013 0.000 2.099 219 I HA -0.267 3.917 4.170 0.024 0.000 0.239 219 I C 2.283 178.439 176.117 0.065 0.000 1.066 219 I CA 0.945 62.302 61.300 0.095 0.000 1.324 219 I CB -0.154 37.876 38.000 0.050 0.000 1.037 219 I HN -0.007 nan 8.210 nan 0.000 0.401 220 M N -0.124 119.396 119.600 -0.132 0.000 2.319 220 M HA -0.097 4.397 4.480 0.024 0.000 0.265 220 M C 1.871 178.135 176.300 -0.060 0.000 1.068 220 M CA 1.301 56.496 55.300 -0.175 0.000 1.118 220 M CB -1.540 30.815 32.600 -0.408 0.000 1.395 220 M HN 0.253 nan 8.290 nan 0.000 0.435 221 N N 0.169 118.866 118.700 -0.005 0.000 2.244 221 N HA -0.124 4.630 4.740 0.024 0.000 0.183 221 N C 1.610 177.144 175.510 0.039 0.000 1.016 221 N CA 0.954 54.016 53.050 0.019 0.000 0.866 221 N CB -0.329 38.178 38.487 0.034 0.000 0.980 221 N HN 0.331 nan 8.380 nan 0.000 0.430 222 F N 2.027 121.940 119.950 -0.062 0.000 2.084 222 F HA -0.185 4.353 4.527 0.019 0.000 0.296 222 F C 2.672 178.399 175.800 -0.122 0.000 1.111 222 F CA 1.994 59.954 58.000 -0.068 0.000 1.224 222 F CB -0.881 38.103 39.000 -0.026 0.000 0.991 222 F HN 0.054 nan 8.300 nan 0.000 0.471 223 T N -0.800 113.673 114.554 -0.134 0.000 2.788 223 T HA -0.204 4.160 4.350 0.024 0.000 0.268 223 T C 1.878 176.429 174.700 -0.249 0.000 1.044 223 T CA 1.619 63.537 62.100 -0.303 0.000 1.139 223 T CB -0.908 67.818 68.868 -0.238 0.000 0.867 223 T HN 0.258 nan 8.240 nan 0.000 0.454 224 L N 0.708 121.840 121.223 -0.152 0.000 2.275 224 L HA 0.211 4.565 4.340 0.024 0.000 0.215 224 L C 2.762 179.594 176.870 -0.065 0.000 1.119 224 L CA 1.363 56.149 54.840 -0.089 0.000 0.790 224 L CB -0.538 41.496 42.059 -0.042 0.000 0.919 224 L HN 0.259 nan 8.230 nan 0.000 0.443 225 K N -0.881 119.430 120.400 -0.148 0.000 2.103 225 K HA -0.144 4.190 4.320 0.024 0.000 0.204 225 K C 2.092 178.582 176.600 -0.182 0.000 1.052 225 K CA 1.653 57.851 56.287 -0.149 0.000 0.945 225 K CB -0.024 32.339 32.500 -0.227 0.000 0.722 225 K HN 0.476 nan 8.250 nan 0.000 0.443 226 T N -0.851 113.509 114.554 -0.323 0.000 2.995 226 T HA -0.069 4.295 4.350 0.024 0.000 0.269 226 T C 1.660 176.279 174.700 -0.135 0.000 1.091 226 T CA 0.681 62.620 62.100 -0.268 0.000 1.128 226 T CB 0.103 68.748 68.868 -0.372 0.000 0.891 226 T HN 0.106 nan 8.240 nan 0.000 0.492 227 Q N -0.340 119.400 119.800 -0.100 0.000 2.163 227 Q HA 0.138 4.492 4.340 0.024 0.000 0.198 227 Q C 1.913 177.908 176.000 -0.009 0.000 0.954 227 Q CA 0.704 56.470 55.803 -0.062 0.000 0.851 227 Q CB -0.655 28.038 28.738 -0.076 0.000 0.928 227 Q HN 0.562 nan 8.270 nan 0.000 0.459 228 F N 2.051 121.938 119.950 -0.105 0.000 2.126 228 F HA -0.149 4.391 4.527 0.023 0.000 0.299 228 F C 1.096 176.847 175.800 -0.081 0.000 1.096 228 F CA 0.995 58.945 58.000 -0.084 0.000 1.255 228 F CB 0.027 38.976 39.000 -0.085 0.000 0.997 228 F HN 0.041 nan 8.300 nan 0.000 0.479 237 P HA 0.355 nan 4.420 nan 0.000 0.269 237 P C 0.322 177.516 177.300 -0.177 0.000 1.209 237 P CA -0.330 62.672 63.100 -0.163 0.000 0.776 237 P CB 1.308 32.735 31.700 -0.454 0.000 0.876 238 V N 1.079 120.964 119.914 -0.048 0.000 2.398 238 V HA 0.382 4.516 4.120 0.024 0.000 0.286 238 V C 0.400 176.429 176.094 -0.110 0.000 1.026 238 V CA 0.032 62.369 62.300 0.062 0.000 0.868 238 V CB 1.012 33.061 31.823 0.377 0.000 0.982 238 V HN 0.550 nan 8.190 nan 0.000 0.443 239 H N 2.251 121.396 119.070 0.126 0.000 2.348 239 H HA 0.133 4.704 4.556 0.024 0.000 0.306 239 H C 1.127 176.504 175.328 0.081 0.000 1.034 239 H CA 1.196 57.289 56.048 0.075 0.000 1.395 239 H CB 0.113 29.931 29.762 0.092 0.000 1.495 239 H HN 0.687 nan 8.280 nan 0.000 0.616 240 D N 1.623 122.187 120.400 0.274 0.000 2.149 240 D HA -0.083 4.571 4.640 0.024 0.000 0.198 240 D C 2.084 178.499 176.300 0.192 0.000 0.990 240 D CA 1.088 55.208 54.000 0.200 0.000 0.839 240 D CB -0.313 40.600 40.800 0.188 0.000 0.948 240 D HN 0.314 nan 8.370 nan 0.000 0.460 241 A N 0.616 123.581 122.820 0.242 0.000 2.070 241 A HA -0.148 4.186 4.320 0.024 0.000 0.220 241 A C 2.280 180.069 177.584 0.342 0.000 1.159 241 A CA 2.117 54.342 52.037 0.314 0.000 0.656 241 A CB -0.957 18.303 19.000 0.433 0.000 0.800 241 A HN 0.393 nan 8.150 nan 0.000 0.453 242 T N -3.128 111.505 114.554 0.131 0.000 2.881 242 T HA -0.212 4.152 4.350 0.024 0.000 0.270 242 T C 1.787 176.589 174.700 0.170 0.000 1.068 242 T CA 1.617 63.711 62.100 -0.010 0.000 1.131 242 T CB -1.219 67.530 68.868 -0.197 0.000 0.871 242 T HN 0.416 nan 8.240 nan 0.000 0.479 243 C N 1.156 120.549 119.300 0.156 0.000 2.425 243 C HA 0.092 4.566 4.460 0.024 0.000 0.277 243 C C 2.726 177.850 174.990 0.224 0.000 1.280 243 C CA -0.018 59.100 59.018 0.167 0.000 1.744 243 C CB -1.199 26.610 27.740 0.114 0.000 1.989 243 C HN 0.535 nan 8.230 nan 0.000 0.491 244 I N 1.551 122.244 120.570 0.205 0.000 2.252 244 I HA -0.060 4.125 4.170 0.024 0.000 0.245 244 I C 2.755 178.979 176.117 0.178 0.000 1.102 244 I CA 2.014 63.417 61.300 0.172 0.000 1.385 244 I CB -2.145 35.937 38.000 0.137 0.000 1.064 244 I HN 0.372 nan 8.210 nan 0.000 0.414 245 G N 0.228 109.186 108.800 0.263 0.000 2.476 245 G HA2 -0.358 3.617 3.960 0.024 0.000 0.218 245 G HA3 -0.358 3.617 3.960 0.024 0.000 0.218 245 G C 1.809 177.012 174.900 0.505 0.000 1.164 245 G CA 0.993 46.286 45.100 0.321 0.000 0.768 245 G HN 0.384 nan 8.290 nan 0.000 0.560 246 Y N 0.977 121.470 120.300 0.321 0.000 2.165 246 Y HA -0.048 4.517 4.550 0.024 0.000 0.286 246 Y C 2.566 178.549 175.900 0.139 0.000 1.155 246 Y CA 1.507 59.733 58.100 0.209 0.000 1.164 246 Y CB -0.171 38.361 38.460 0.120 0.000 0.978 246 Y HN 0.128 nan 8.280 nan 0.000 0.513 247 L N -0.678 120.664 121.223 0.198 0.000 2.217 247 L HA -0.175 4.180 4.340 0.024 0.000 0.211 247 L C 2.236 179.116 176.870 0.018 0.000 1.107 247 L CA 0.922 55.814 54.840 0.087 0.000 0.783 247 L CB -0.361 41.782 42.059 0.139 0.000 0.919 247 L HN 0.275 nan 8.230 nan 0.000 0.442 248 I N -0.639 119.950 120.570 0.031 0.000 2.233 248 I HA -0.169 4.015 4.170 0.024 0.000 0.243 248 I C 0.807 176.955 176.117 0.052 0.000 1.093 248 I CA 0.981 62.265 61.300 -0.025 0.000 1.380 248 I CB 0.081 37.945 38.000 -0.228 0.000 1.067 248 I HN 0.254 nan 8.210 nan 0.000 0.413 249 N N -0.016 118.763 118.700 0.132 0.000 2.664 249 N HA 0.148 4.902 4.740 0.024 0.000 0.268 249 N C -2.198 173.176 175.510 -0.226 0.000 1.222 249 N CA -1.603 51.455 53.050 0.012 0.000 0.805 249 N CB 1.364 39.941 38.487 0.149 0.000 1.399 249 N HN -0.192 nan 8.380 nan 0.000 0.547 250 P HA -0.040 nan 4.420 nan 0.000 0.222 250 P C 0.246 177.282 177.300 -0.439 0.000 1.147 250 P CA 0.841 63.534 63.100 -0.679 0.000 0.790 250 P CB 0.572 31.818 31.700 -0.757 0.000 0.780 251 D N 0.166 120.329 120.400 -0.395 0.000 2.309 251 D HA -0.066 4.588 4.640 0.024 0.000 0.212 251 D C 2.179 178.150 176.300 -0.548 0.000 0.968 251 D CA 1.229 55.010 54.000 -0.366 0.000 0.882 251 D CB -0.921 39.710 40.800 -0.282 0.000 0.918 251 D HN 0.241 nan 8.370 nan 0.000 0.503 252 G N -0.247 107.944 108.800 -1.015 0.000 2.650 252 G HA2 0.054 4.029 3.960 0.024 0.000 0.214 252 G HA3 0.054 4.029 3.960 0.024 0.000 0.214 252 G C 0.661 175.133 174.900 -0.713 0.000 1.136 252 G CA 0.005 44.175 45.100 -1.551 0.000 0.789 252 G HN 0.215 nan 8.290 nan 0.000 0.536 253 I N 0.103 120.443 120.570 -0.382 0.000 2.478 253 I HA 0.258 4.442 4.170 0.024 0.000 0.287 253 I C -0.342 175.769 176.117 -0.009 0.000 1.042 253 I CA -0.823 60.440 61.300 -0.062 0.000 1.067 253 I CB 2.432 40.527 38.000 0.158 0.000 1.233 253 I HN -0.164 nan 8.210 nan 0.000 0.431 254 K N 5.714 126.111 120.400 -0.005 0.000 2.258 254 K HA 0.445 4.779 4.320 0.024 0.000 0.284 254 K C -0.237 176.388 176.600 0.042 0.000 1.051 254 K CA -0.189 56.104 56.287 0.010 0.000 0.923 254 K CB 0.900 33.399 32.500 -0.003 0.000 1.046 254 K HN 0.725 nan 8.250 nan 0.000 0.474 255 T N 0.761 115.345 114.554 0.051 0.000 2.950 255 T HA 0.307 4.671 4.350 0.024 0.000 0.288 255 T C -0.730 173.977 174.700 0.010 0.000 1.035 255 T CA -0.868 61.255 62.100 0.037 0.000 1.028 255 T CB 1.683 70.582 68.868 0.051 0.000 1.109 255 T HN 0.652 nan 8.240 nan 0.000 0.514 256 Q N 0.262 120.054 119.800 -0.013 0.000 2.305 256 Q HA 0.289 4.643 4.340 0.024 0.000 0.271 256 Q C -1.141 174.844 176.000 -0.025 0.000 1.046 256 Q CA -0.515 55.269 55.803 -0.031 0.000 0.798 256 Q CB 1.941 30.635 28.738 -0.074 0.000 1.286 256 Q HN 0.765 nan 8.270 nan 0.000 0.435 257 E N 3.822 124.018 120.200 -0.008 0.000 2.366 257 E HA 0.194 4.559 4.350 0.024 0.000 0.266 257 E C -0.585 176.019 176.600 0.007 0.000 1.015 257 E CA 0.607 57.012 56.400 0.007 0.000 0.906 257 E CB 0.754 30.465 29.700 0.017 0.000 0.979 257 E HN 0.464 nan 8.360 nan 0.000 0.443 258 M N 2.413 122.027 119.600 0.024 0.000 2.531 258 M HA 0.199 4.693 4.480 0.024 0.000 0.286 258 M C -1.140 175.217 176.300 0.095 0.000 1.232 258 M CA -1.075 54.247 55.300 0.037 0.000 0.877 258 M CB 1.915 34.505 32.600 -0.016 0.000 1.726 258 M HN 0.472 nan 8.290 nan 0.000 0.463 259 Y N 2.126 122.433 120.300 0.011 0.000 2.393 259 Y HA 0.516 5.081 4.550 0.024 0.000 0.338 259 Y C -1.300 174.617 175.900 0.028 0.000 1.029 259 Y CA -0.338 57.779 58.100 0.027 0.000 1.239 259 Y CB 0.564 39.034 38.460 0.016 0.000 1.170 259 Y HN 0.373 nan 8.280 nan 0.000 0.515 260 V N 7.097 126.684 119.914 -0.544 0.000 2.495 260 V HA 0.367 4.501 4.120 0.024 0.000 0.298 260 V C -0.598 175.093 176.094 -0.671 0.000 1.031 260 V CA -1.019 61.002 62.300 -0.465 0.000 0.871 260 V CB 1.631 33.352 31.823 -0.170 0.000 0.988 260 V HN 0.785 nan 8.190 nan 0.000 0.432 261 E N 3.179 123.043 120.200 -0.560 0.000 2.222 261 E HA 0.629 4.993 4.350 0.024 0.000 0.267 261 E C -1.637 174.777 176.600 -0.310 0.000 0.884 261 E CA -0.607 55.569 56.400 -0.373 0.000 0.764 261 E CB 2.315 31.877 29.700 -0.229 0.000 1.169 261 E HN 0.449 nan 8.360 nan 0.000 0.413 262 V N 3.806 123.565 119.914 -0.258 0.000 2.432 262 V HA 0.110 4.244 4.120 0.024 0.000 0.275 262 V C -0.100 175.927 176.094 -0.113 0.000 1.043 262 V CA -0.521 61.634 62.300 -0.242 0.000 0.925 262 V CB 1.327 33.014 31.823 -0.226 0.000 0.985 262 V HN 0.702 nan 8.190 nan 0.000 0.466 263 D N 3.802 124.150 120.400 -0.086 0.000 2.325 263 D HA 0.173 4.827 4.640 0.024 0.000 0.251 263 D C 0.651 176.973 176.300 0.036 0.000 1.196 263 D CA -0.177 53.821 54.000 -0.004 0.000 0.866 263 D CB 1.777 42.589 40.800 0.020 0.000 1.101 263 D HN 0.414 nan 8.370 nan 0.000 0.476 264 V N 1.086 121.051 119.914 0.086 0.000 3.444 264 V HA 0.301 4.435 4.120 0.024 0.000 0.308 264 V C 0.366 176.639 176.094 0.299 0.000 1.371 264 V CA -0.661 61.762 62.300 0.204 0.000 1.141 264 V CB -1.126 30.774 31.823 0.129 0.000 1.037 264 V HN 0.304 nan 8.190 nan 0.000 0.433 265 N N 3.015 121.836 118.700 0.203 0.000 2.468 265 N HA 0.222 4.976 4.740 0.024 0.000 0.265 265 N C 0.484 176.036 175.510 0.071 0.000 1.199 265 N CA 0.413 53.526 53.050 0.104 0.000 0.928 265 N CB 0.649 39.180 38.487 0.073 0.000 1.059 265 N HN 0.664 nan 8.380 nan 0.000 0.467 266 S N 1.727 117.320 115.700 -0.179 0.000 2.552 266 S HA 0.487 4.971 4.470 0.024 0.000 0.289 266 S C 0.841 175.384 174.600 -0.095 0.000 1.304 266 S CA -0.049 57.944 58.200 -0.346 0.000 1.063 266 S CB 0.831 63.841 63.200 -0.317 0.000 0.848 266 S HN 0.870 nan 8.310 nan 0.000 0.499 267 G N 2.373 111.156 108.800 -0.028 0.000 2.315 267 G HA2 0.114 4.088 3.960 0.024 0.000 0.296 267 G HA3 0.114 4.088 3.960 0.024 0.000 0.296 267 G C -2.519 172.449 174.900 0.114 0.000 1.289 267 G CA -0.325 44.800 45.100 0.042 0.000 0.996 267 G HN 0.560 nan 8.290 nan 0.000 0.487 268 P HA 0.153 nan 4.420 nan 0.000 0.234 268 P C 0.972 178.335 177.300 0.104 0.000 1.167 268 P CA 1.355 64.507 63.100 0.088 0.000 0.763 268 P CB 0.005 31.735 31.700 0.050 0.000 0.835 269 C N -2.411 116.968 119.300 0.131 0.000 3.115 269 C HA 0.253 4.727 4.460 0.024 0.000 0.277 269 C C 0.571 175.679 174.990 0.198 0.000 1.460 269 C CA -0.815 58.277 59.018 0.123 0.000 1.789 269 C CB -2.033 25.751 27.740 0.073 0.000 2.674 269 C HN 0.143 nan 8.230 nan 0.000 0.582 270 Y N 2.012 122.388 120.300 0.126 0.000 2.805 270 Y HA 0.359 4.922 4.550 0.022 0.000 0.331 270 Y C 1.351 177.384 175.900 0.223 0.000 1.241 270 Y CA 1.675 59.861 58.100 0.142 0.000 1.546 270 Y CB -0.012 38.550 38.460 0.170 0.000 1.248 270 Y HN 0.588 nan 8.280 nan 0.000 0.559 271 G N 4.513 113.191 108.800 -0.203 0.000 2.143 271 G HA2 -0.334 3.640 3.960 0.024 0.000 0.249 271 G HA3 -0.334 3.640 3.960 0.024 0.000 0.249 271 G C 0.448 175.308 174.900 -0.067 0.000 0.981 271 G CA 0.156 45.136 45.100 -0.201 0.000 0.665 271 G HN 0.834 nan 8.290 nan 0.000 0.528 272 R N 1.289 121.768 120.500 -0.035 0.000 2.491 272 R HA 0.467 4.821 4.340 0.024 0.000 0.283 272 R C 0.848 177.065 176.300 -0.139 0.000 1.072 272 R CA 0.512 56.577 56.100 -0.057 0.000 1.048 272 R CB 0.295 30.584 30.300 -0.018 0.000 0.983 272 R HN 0.307 nan 8.270 nan 0.000 0.450 273 T N 1.286 115.735 114.554 -0.174 0.000 2.739 273 T HA 0.251 4.615 4.350 0.024 0.000 0.298 273 T C 0.018 174.617 174.700 -0.168 0.000 0.929 273 T CA -0.869 61.065 62.100 -0.277 0.000 1.014 273 T CB 0.970 69.642 68.868 -0.327 0.000 0.914 273 T HN 0.219 nan 8.240 nan 0.000 0.509 274 V N 4.232 124.041 119.914 -0.174 0.000 2.372 274 V HA 0.212 4.346 4.120 0.024 0.000 0.261 274 V C 0.366 176.388 176.094 -0.120 0.000 1.055 274 V CA -0.824 61.416 62.300 -0.100 0.000 0.930 274 V CB -0.240 31.541 31.823 -0.070 0.000 1.031 274 V HN 1.063 nan 8.190 nan 0.000 0.479 275 C N 3.994 123.264 119.300 -0.051 0.000 2.264 275 C HA 0.308 4.782 4.460 0.024 0.000 0.324 275 C C 0.635 175.614 174.990 -0.019 0.000 1.267 275 C CA -0.874 58.115 59.018 -0.048 0.000 1.618 275 C CB 0.529 28.270 27.740 0.003 0.000 2.278 275 C HN 0.820 nan 8.230 nan 0.000 0.499 276 D N 2.051 122.455 120.400 0.006 0.000 2.551 276 D HA 0.002 4.656 4.640 0.024 0.000 0.223 276 D C 1.332 177.633 176.300 0.003 0.000 1.144 276 D CA 0.266 54.296 54.000 0.050 0.000 1.025 276 D CB 0.130 41.023 40.800 0.156 0.000 1.085 276 D HN 0.757 nan 8.370 nan 0.000 0.506 277 E N 2.025 122.197 120.200 -0.047 0.000 2.110 277 E HA -0.159 4.205 4.350 0.024 0.000 0.193 277 E C 1.112 177.676 176.600 -0.059 0.000 0.988 277 E CA 0.965 57.302 56.400 -0.105 0.000 0.804 277 E CB 0.183 29.788 29.700 -0.158 0.000 0.745 277 E HN 0.505 nan 8.360 nan 0.000 0.458 278 L N -0.696 120.513 121.223 -0.024 0.000 2.640 278 L HA 0.325 4.679 4.340 0.024 0.000 0.230 278 L C 1.254 178.123 176.870 -0.001 0.000 1.123 278 L CA 0.187 55.019 54.840 -0.013 0.000 0.900 278 L CB 0.466 42.521 42.059 -0.006 0.000 1.146 278 L HN 0.354 nan 8.230 nan 0.000 0.484 279 G N 1.013 109.819 108.800 0.011 0.000 2.198 279 G HA2 -0.295 3.680 3.960 0.024 0.000 0.260 279 G HA3 -0.295 3.680 3.960 0.024 0.000 0.260 279 G C 0.894 175.801 174.900 0.012 0.000 1.025 279 G CA 0.555 45.666 45.100 0.018 0.000 0.769 279 G HN 0.311 nan 8.290 nan 0.000 0.507 280 V N -2.357 117.567 119.914 0.017 0.000 2.809 280 V HA 0.161 4.295 4.120 0.024 0.000 0.256 280 V C 2.441 178.537 176.094 0.004 0.000 1.080 280 V CA 1.969 64.274 62.300 0.010 0.000 1.102 280 V CB -0.395 31.436 31.823 0.014 0.000 0.705 280 V HN 0.427 nan 8.190 nan 0.000 0.475 281 L N 1.373 122.601 121.223 0.009 0.000 2.478 281 L HA 0.353 4.707 4.340 0.024 0.000 0.223 281 L C 2.015 178.843 176.870 -0.071 0.000 1.140 281 L CA 0.797 55.623 54.840 -0.023 0.000 0.842 281 L CB -0.979 41.075 42.059 -0.009 0.000 0.953 281 L HN 0.599 nan 8.230 nan 0.000 0.452 282 G N 1.019 109.785 108.800 -0.057 0.000 2.225 282 G HA2 -0.293 3.682 3.960 0.024 0.000 0.267 282 G HA3 -0.293 3.682 3.960 0.024 0.000 0.267 282 G C 0.182 175.014 174.900 -0.115 0.000 1.024 282 G CA 0.263 45.324 45.100 -0.066 0.000 0.784 282 G HN 0.374 nan 8.290 nan 0.000 0.507 283 K N 0.241 120.529 120.400 -0.187 0.000 2.123 283 K HA 0.455 4.789 4.320 0.024 0.000 0.259 283 K C -2.318 174.190 176.600 -0.153 0.000 0.960 283 K CA -1.886 54.220 56.287 -0.302 0.000 0.872 283 K CB 1.474 33.487 32.500 -0.812 0.000 1.079 283 K HN -0.027 nan 8.250 nan 0.000 0.440 284 P HA -0.023 nan 4.420 nan 0.000 0.265 284 P C -0.830 176.529 177.300 0.099 0.000 1.193 284 P CA -0.088 63.014 63.100 0.004 0.000 0.765 284 P CB 0.479 32.183 31.700 0.007 0.000 0.823 285 A N 3.123 126.005 122.820 0.104 0.000 2.531 285 A HA 0.079 4.414 4.320 0.024 0.000 0.236 285 A C 0.988 178.653 177.584 0.136 0.000 1.062 285 A CA 0.170 52.289 52.037 0.137 0.000 0.760 285 A CB -0.255 18.791 19.000 0.076 0.000 0.995 285 A HN 0.736 nan 8.150 nan 0.000 0.501 286 N N -0.545 118.242 118.700 0.146 0.000 2.143 286 N HA 0.153 4.907 4.740 0.024 0.000 0.222 286 N C -0.555 174.989 175.510 0.056 0.000 1.264 286 N CA 0.293 53.407 53.050 0.106 0.000 0.897 286 N CB 0.670 39.245 38.487 0.147 0.000 1.092 286 N HN 0.349 nan 8.380 nan 0.000 0.516 287 T N 0.173 114.763 114.554 0.060 0.000 2.993 287 T HA 0.338 4.702 4.350 0.024 0.000 0.312 287 T C -1.106 173.610 174.700 0.026 0.000 1.115 287 T CA -0.757 61.369 62.100 0.044 0.000 1.027 287 T CB 2.298 71.246 68.868 0.134 0.000 1.116 287 T HN -0.045 nan 8.240 nan 0.000 0.464 288 K N 2.275 122.674 120.400 -0.003 0.000 2.263 288 K HA 0.512 4.846 4.320 0.024 0.000 0.282 288 K C -0.522 176.062 176.600 -0.027 0.000 1.089 288 K CA -0.545 55.736 56.287 -0.011 0.000 0.907 288 K CB 0.875 33.370 32.500 -0.009 0.000 1.148 288 K HN 0.293 nan 8.250 nan 0.000 0.470 289 V N 2.597 122.509 119.914 -0.004 0.000 2.432 289 V HA 0.200 4.334 4.120 0.024 0.000 0.275 289 V C 0.919 177.029 176.094 0.028 0.000 1.043 289 V CA -0.865 61.449 62.300 0.023 0.000 0.925 289 V CB 1.365 33.204 31.823 0.027 0.000 0.985 289 V HN 0.886 nan 8.190 nan 0.000 0.466 290 G N 4.127 112.954 108.800 0.043 0.000 2.340 290 G HA2 0.345 4.320 3.960 0.024 0.000 0.245 290 G HA3 0.345 4.320 3.960 0.024 0.000 0.245 290 G C 0.551 175.537 174.900 0.143 0.000 1.294 290 G CA -0.217 44.918 45.100 0.058 0.000 0.896 290 G HN 0.535 nan 8.290 nan 0.000 0.522 291 I N 1.035 121.670 120.570 0.110 0.000 3.345 291 I HA 0.168 4.352 4.170 0.024 0.000 0.258 291 I C 1.397 177.577 176.117 0.104 0.000 1.134 291 I CA 1.087 62.474 61.300 0.144 0.000 1.457 291 I CB -0.523 37.520 38.000 0.072 0.000 1.425 291 I HN 0.578 nan 8.210 nan 0.000 0.461 292 T N -0.281 114.309 114.554 0.060 0.000 2.900 292 T HA 0.714 5.078 4.350 0.024 0.000 0.303 292 T C -0.885 173.830 174.700 0.024 0.000 1.142 292 T CA -0.542 61.582 62.100 0.040 0.000 1.007 292 T CB 2.789 71.678 68.868 0.035 0.000 1.156 292 T HN 0.074 nan 8.240 nan 0.000 0.490 293 I N 1.222 121.806 120.570 0.022 0.000 2.582 293 I HA 0.437 4.621 4.170 0.024 0.000 0.292 293 I C -1.196 174.967 176.117 0.077 0.000 1.066 293 I CA -0.726 60.597 61.300 0.039 0.000 1.053 293 I CB 1.881 39.875 38.000 -0.010 0.000 1.241 293 I HN 0.789 nan 8.210 nan 0.000 0.421 294 D N 5.118 125.596 120.400 0.131 0.000 2.359 294 D HA 0.046 4.700 4.640 0.024 0.000 0.250 294 D C 1.207 177.687 176.300 0.300 0.000 1.264 294 D CA 0.098 54.211 54.000 0.189 0.000 0.911 294 D CB 1.211 42.100 40.800 0.149 0.000 1.056 294 D HN 0.704 nan 8.370 nan 0.000 0.499 295 T N 0.666 115.327 114.554 0.178 0.000 2.904 295 T HA -0.136 4.228 4.350 0.024 0.000 0.267 295 T C 1.197 175.989 174.700 0.153 0.000 1.059 295 T CA 0.632 62.787 62.100 0.092 0.000 1.137 295 T CB 0.088 69.060 68.868 0.174 0.000 0.879 295 T HN 0.167 nan 8.240 nan 0.000 0.467 296 D N 0.669 121.218 120.400 0.248 0.000 2.104 296 D HA -0.075 4.579 4.640 0.024 0.000 0.194 296 D C 1.441 177.872 176.300 0.218 0.000 0.994 296 D CA 1.142 55.292 54.000 0.251 0.000 0.830 296 D CB -0.674 40.248 40.800 0.203 0.000 0.959 296 D HN 0.657 nan 8.370 nan 0.000 0.452 297 W N 0.911 122.249 121.300 0.063 0.000 2.335 297 W HA -0.270 4.404 4.660 0.024 0.000 0.311 297 W C 2.099 178.632 176.519 0.023 0.000 1.213 297 W CA 1.280 58.651 57.345 0.043 0.000 1.274 297 W CB -0.835 28.647 29.460 0.037 0.000 1.148 297 W HN -0.042 nan 8.180 nan 0.000 0.498 298 F N -0.132 119.528 119.950 -0.483 0.000 2.102 298 F HA -0.126 4.415 4.527 0.023 0.000 0.298 298 F C 1.821 177.201 175.800 -0.701 0.000 1.105 298 F CA 2.326 59.738 58.000 -0.981 0.000 1.239 298 F CB -1.109 37.403 39.000 -0.813 0.000 0.991 298 F HN -0.071 nan 8.300 nan 0.000 0.474 299 W N 0.088 121.248 121.300 -0.233 0.000 2.402 299 W HA 0.009 4.683 4.660 0.023 0.000 0.286 299 W C 2.652 178.979 176.519 -0.320 0.000 1.221 299 W CA 0.703 57.877 57.345 -0.286 0.000 1.257 299 W CB -1.149 28.258 29.460 -0.088 0.000 1.120 299 W HN 0.115 nan 8.180 nan 0.000 0.551 300 G N 1.019 109.776 108.800 -0.072 0.000 2.446 300 G HA2 -0.273 3.701 3.960 0.024 0.000 0.217 300 G HA3 -0.273 3.701 3.960 0.024 0.000 0.217 300 G C 1.467 176.241 174.900 -0.210 0.000 1.168 300 G CA 1.074 46.111 45.100 -0.105 0.000 0.771 300 G HN 0.174 nan 8.290 nan 0.000 0.551 301 L N 0.151 121.118 121.223 -0.427 0.000 2.017 301 L HA -0.115 4.239 4.340 0.024 0.000 0.208 301 L C 3.074 179.733 176.870 -0.351 0.000 1.073 301 L CA 0.737 55.318 54.840 -0.432 0.000 0.745 301 L CB -0.560 41.054 42.059 -0.741 0.000 0.894 301 L HN 0.116 nan 8.230 nan 0.000 0.432 302 V N 0.028 119.649 119.914 -0.489 0.000 2.332 302 V HA -0.342 3.793 4.120 0.024 0.000 0.248 302 V C 2.471 178.444 176.094 -0.201 0.000 1.055 302 V CA 2.193 64.292 62.300 -0.335 0.000 1.038 302 V CB -0.553 31.088 31.823 -0.303 0.000 0.651 302 V HN 0.536 nan 8.190 nan 0.000 0.450 303 E N -0.046 120.047 120.200 -0.177 0.000 2.077 303 E HA -0.279 4.085 4.350 0.024 0.000 0.193 303 E C 2.255 178.814 176.600 -0.069 0.000 0.989 303 E CA 1.488 57.811 56.400 -0.128 0.000 0.800 303 E CB -0.098 29.541 29.700 -0.101 0.000 0.746 303 E HN 0.711 nan 8.360 nan 0.000 0.452 304 E N -0.404 119.760 120.200 -0.059 0.000 2.085 304 E HA -0.214 4.150 4.350 0.024 0.000 0.194 304 E C 2.046 178.652 176.600 0.010 0.000 0.994 304 E CA 1.583 57.971 56.400 -0.018 0.000 0.801 304 E CB -0.031 29.678 29.700 0.015 0.000 0.743 304 E HN 0.385 nan 8.360 nan 0.000 0.453 305 C N -0.457 118.867 119.300 0.039 0.000 2.466 305 C HA -0.049 4.425 4.460 0.024 0.000 0.278 305 C C 2.634 177.733 174.990 0.181 0.000 1.288 305 C CA 0.166 59.251 59.018 0.110 0.000 1.722 305 C CB -0.668 27.152 27.740 0.133 0.000 2.017 305 C HN 0.311 nan 8.230 nan 0.000 0.488 306 V N 1.156 121.139 119.914 0.115 0.000 2.282 306 V HA -0.262 3.872 4.120 0.024 0.000 0.249 306 V C 2.575 178.765 176.094 0.160 0.000 1.057 306 V CA 1.976 64.358 62.300 0.138 0.000 1.032 306 V CB -0.629 31.184 31.823 -0.017 0.000 0.645 306 V HN 0.524 nan 8.190 nan 0.000 0.447 307 R N -0.007 120.531 120.500 0.063 0.000 2.148 307 R HA -0.076 4.278 4.340 0.024 0.000 0.227 307 R C 2.395 178.702 176.300 0.011 0.000 1.103 307 R CA 1.113 57.232 56.100 0.031 0.000 0.983 307 R CB -0.729 29.567 30.300 -0.006 0.000 0.874 307 R HN 0.601 nan 8.270 nan 0.000 0.451 308 G N -0.039 108.745 108.800 -0.027 0.000 2.462 308 G HA2 -0.252 3.722 3.960 0.024 0.000 0.220 308 G HA3 -0.252 3.722 3.960 0.024 0.000 0.220 308 G C 0.788 175.532 174.900 -0.260 0.000 1.121 308 G CA 0.653 45.648 45.100 -0.175 0.000 0.758 308 G HN 0.351 nan 8.290 nan 0.000 0.559 309 Y N 0.071 120.370 120.300 -0.000 0.000 2.482 309 Y HA 0.362 4.927 4.550 0.025 0.000 0.270 309 Y C 1.315 177.218 175.900 0.005 0.000 1.152 309 Y CA -0.812 57.293 58.100 0.008 0.000 1.292 309 Y CB 0.176 38.649 38.460 0.021 0.000 1.070 309 Y HN -0.000 nan 8.280 nan 0.000 0.528 310 I N 2.121 122.756 120.570 0.109 0.000 2.671 310 I HA -0.002 4.183 4.170 0.024 0.000 0.285 310 I C 0.629 176.769 176.117 0.039 0.000 1.148 310 I CA 0.547 61.886 61.300 0.065 0.000 1.386 310 I CB -0.370 37.651 38.000 0.036 0.000 1.406 310 I HN 0.173 nan 8.210 nan 0.000 0.540 311 K N 0.000 120.428 120.400 0.047 0.000 2.780 311 K HA 0.000 4.334 4.320 0.024 0.000 0.191 311 K CA 0.000 56.306 56.287 0.032 0.000 0.838 311 K CB 0.000 32.526 32.500 0.044 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543