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 2pdk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE MSCTSHKDYP FHEEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.051 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 S N -0.201 115.496 115.700 -0.005 0.000 2.503 2 S HA 0.283 4.769 4.470 0.027 0.000 0.217 2 S C 0.701 175.311 174.600 0.016 0.000 0.999 2 S CA 0.281 58.472 58.200 -0.015 0.000 0.914 2 S CB -0.012 63.072 63.200 -0.193 0.000 0.782 2 S HN 0.706 nan 8.310 nan 0.000 0.520 3 R N -0.058 120.436 120.500 -0.009 0.000 2.795 3 R HA 0.657 5.013 4.340 0.027 0.000 0.275 3 R C -1.522 174.753 176.300 -0.042 0.000 0.981 3 R CA -0.709 55.371 56.100 -0.034 0.000 0.917 3 R CB 1.971 32.248 30.300 -0.039 0.000 1.202 3 R HN 0.249 nan 8.270 nan 0.000 0.469 4 I N 1.928 122.455 120.570 -0.072 0.000 2.493 4 I HA 0.327 4.513 4.170 0.027 0.000 0.298 4 I C -0.716 175.361 176.117 -0.067 0.000 0.998 4 I CA -1.047 60.214 61.300 -0.066 0.000 1.137 4 I CB 1.546 39.504 38.000 -0.071 0.000 1.310 4 I HN 0.422 nan 8.210 nan 0.000 0.445 5 L N 7.230 128.427 121.223 -0.042 0.000 2.290 5 L HA 0.297 4.653 4.340 0.027 0.000 0.284 5 L C -0.763 176.093 176.870 -0.024 0.000 1.078 5 L CA -0.563 54.261 54.840 -0.026 0.000 0.815 5 L CB 1.235 43.283 42.059 -0.018 0.000 1.162 5 L HN 0.524 nan 8.230 nan 0.000 0.435 6 L N 4.083 125.301 121.223 -0.008 0.000 2.439 6 L HA 0.189 4.545 4.340 0.027 0.000 0.259 6 L C 1.475 178.353 176.870 0.013 0.000 1.129 6 L CA 0.180 55.024 54.840 0.007 0.000 0.803 6 L CB 0.976 43.060 42.059 0.042 0.000 1.161 6 L HN 0.632 nan 8.230 nan 0.000 0.462 7 N N -0.093 118.618 118.700 0.018 0.000 2.515 7 N HA -0.101 4.655 4.740 0.027 0.000 0.191 7 N C 0.231 175.762 175.510 0.035 0.000 1.182 7 N CA 0.315 53.379 53.050 0.024 0.000 0.879 7 N CB -0.148 38.353 38.487 0.024 0.000 0.984 7 N HN 0.661 nan 8.380 nan 0.000 0.453 8 N N 0.034 118.751 118.700 0.028 0.000 2.236 8 N HA 0.090 4.846 4.740 0.027 0.000 0.196 8 N C 1.131 176.642 175.510 0.003 0.000 1.114 8 N CA 0.552 53.607 53.050 0.009 0.000 0.859 8 N CB 0.206 38.679 38.487 -0.024 0.000 0.982 8 N HN 0.323 nan 8.380 nan 0.000 0.493 9 G N -0.863 107.944 108.800 0.012 0.000 2.176 9 G HA2 -0.184 3.792 3.960 0.027 0.000 0.253 9 G HA3 -0.184 3.792 3.960 0.027 0.000 0.253 9 G C 0.206 175.115 174.900 0.015 0.000 0.979 9 G CA 0.271 45.376 45.100 0.008 0.000 0.641 9 G HN 0.834 nan 8.290 nan 0.000 0.530 10 A N -0.393 122.448 122.820 0.034 0.000 2.282 10 A HA 0.815 5.151 4.320 0.027 0.000 0.319 10 A C 0.206 177.835 177.584 0.076 0.000 1.121 10 A CA -0.172 51.906 52.037 0.069 0.000 0.836 10 A CB 0.799 19.864 19.000 0.109 0.000 1.146 10 A HN 0.335 nan 8.150 nan 0.000 0.494 11 K N 0.540 120.990 120.400 0.083 0.000 2.159 11 K HA 0.509 4.845 4.320 0.027 0.000 0.266 11 K C -0.696 175.880 176.600 -0.039 0.000 0.975 11 K CA 0.046 56.345 56.287 0.019 0.000 0.865 11 K CB 1.762 34.269 32.500 0.012 0.000 1.087 11 K HN 0.733 nan 8.250 nan 0.000 0.446 12 M N 4.594 124.037 119.600 -0.262 0.000 2.181 12 M HA 0.377 4.873 4.480 0.027 0.000 0.323 12 M C -2.506 173.537 176.300 -0.428 0.000 1.004 12 M CA -2.209 52.636 55.300 -0.758 0.000 0.941 12 M CB 1.574 33.618 32.600 -0.926 0.000 1.579 12 M HN 0.239 nan 8.290 nan 0.000 0.427 13 P HA 0.018 nan 4.420 nan 0.000 0.263 13 P C 0.549 177.878 177.300 0.049 0.000 1.195 13 P CA 0.142 63.220 63.100 -0.037 0.000 0.762 13 P CB 0.105 31.879 31.700 0.123 0.000 0.799 14 I N 1.110 121.726 120.570 0.076 0.000 3.001 14 I HA 0.048 4.234 4.170 0.027 0.000 0.268 14 I C 0.239 176.435 176.117 0.132 0.000 1.267 14 I CA 0.933 62.279 61.300 0.076 0.000 1.472 14 I CB -0.098 37.923 38.000 0.035 0.000 1.089 14 I HN 0.097 nan 8.210 nan 0.000 0.468 15 L N 2.164 123.511 121.223 0.208 0.000 2.333 15 L HA 0.862 5.218 4.340 0.027 0.000 0.280 15 L C -0.054 176.959 176.870 0.237 0.000 1.004 15 L CA -0.251 54.695 54.840 0.176 0.000 0.820 15 L CB 1.219 43.353 42.059 0.126 0.000 1.247 15 L HN 0.146 nan 8.230 nan 0.000 0.416 16 G N 3.679 112.515 108.800 0.060 0.000 2.730 16 G HA2 0.553 4.529 3.960 0.027 0.000 0.289 16 G HA3 0.553 4.529 3.960 0.027 0.000 0.289 16 G C -1.969 173.009 174.900 0.130 0.000 1.341 16 G CA -0.775 44.231 45.100 -0.158 0.000 0.932 16 G HN 0.612 nan 8.290 nan 0.000 0.481 17 L N 1.303 122.574 121.223 0.080 0.000 2.272 17 L HA 0.707 5.063 4.340 0.027 0.000 0.289 17 L C 0.794 177.667 176.870 0.005 0.000 1.032 17 L CA -0.244 54.595 54.840 -0.001 0.000 0.810 17 L CB 0.872 42.778 42.059 -0.256 0.000 1.205 17 L HN 0.648 nan 8.230 nan 0.000 0.422 18 G N 1.978 110.807 108.800 0.048 0.000 2.503 18 G HA2 0.417 4.394 3.960 0.027 0.000 0.257 18 G HA3 0.417 4.394 3.960 0.027 0.000 0.257 18 G C 0.409 175.352 174.900 0.072 0.000 1.214 18 G CA 0.301 45.457 45.100 0.093 0.000 0.839 18 G HN 0.801 nan 8.290 nan 0.000 0.559 19 T N -2.843 111.785 114.554 0.123 0.000 3.144 19 T HA 0.062 4.428 4.350 0.027 0.000 0.290 19 T C 0.064 174.757 174.700 -0.012 0.000 0.966 19 T CA -0.531 61.626 62.100 0.094 0.000 0.907 19 T CB -0.109 68.869 68.868 0.183 0.000 1.152 19 T HN 0.453 nan 8.240 nan 0.000 0.532 20 W N 3.896 124.911 121.300 -0.477 0.000 2.308 20 W HA 0.443 5.121 4.660 0.031 0.000 0.324 20 W C 0.485 176.766 176.519 -0.398 0.000 1.387 20 W CA -0.426 56.364 57.345 -0.924 0.000 1.250 20 W CB 0.055 28.921 29.460 -0.989 0.000 1.257 20 W HN 0.428 nan 8.180 nan 0.000 0.554 21 K N 2.213 122.302 120.400 -0.519 0.000 3.512 21 K HA -0.183 4.153 4.320 0.027 0.000 0.309 21 K C 0.189 176.634 176.600 -0.259 0.000 1.350 21 K CA 0.949 56.931 56.287 -0.508 0.000 0.960 21 K CB -1.894 30.118 32.500 -0.812 0.000 1.290 21 K HN 0.356 nan 8.250 nan 0.000 0.454 22 S N 2.313 117.919 115.700 -0.156 0.000 2.455 22 S HA 0.221 4.707 4.470 0.027 0.000 0.278 22 S C -2.166 172.402 174.600 -0.052 0.000 1.216 22 S CA -0.893 57.253 58.200 -0.090 0.000 1.055 22 S CB 0.641 63.812 63.200 -0.048 0.000 0.939 22 S HN -0.005 nan 8.310 nan 0.000 0.494 23 P HA 0.090 nan 4.420 nan 0.000 0.266 23 P C -1.731 175.563 177.300 -0.009 0.000 1.195 23 P CA -1.229 61.851 63.100 -0.033 0.000 0.768 23 P CB 0.149 31.826 31.700 -0.039 0.000 0.838 24 P HA -0.134 nan 4.420 nan 0.000 0.220 24 P C 1.316 178.621 177.300 0.007 0.000 1.148 24 P CA 1.662 64.772 63.100 0.017 0.000 0.803 24 P CB -0.348 31.368 31.700 0.027 0.000 0.782 25 G N -0.588 108.212 108.800 -0.000 0.000 2.848 25 G HA2 -0.132 3.844 3.960 0.027 0.000 0.208 25 G HA3 -0.132 3.844 3.960 0.027 0.000 0.208 25 G C 1.348 176.243 174.900 -0.010 0.000 1.152 25 G CA 0.207 45.304 45.100 -0.004 0.000 0.789 25 G HN 0.345 nan 8.290 nan 0.000 0.531 26 Q N -1.068 118.723 119.800 -0.014 0.000 2.245 26 Q HA 0.236 4.592 4.340 0.027 0.000 0.236 26 Q C 2.062 178.048 176.000 -0.022 0.000 0.842 26 Q CA -0.169 55.621 55.803 -0.021 0.000 0.945 26 Q CB 0.826 29.546 28.738 -0.029 0.000 1.122 26 Q HN 0.255 nan 8.270 nan 0.000 0.506 27 V N 0.574 120.479 119.914 -0.015 0.000 2.719 27 V HA -0.168 3.968 4.120 0.027 0.000 0.252 27 V C 1.791 177.876 176.094 -0.015 0.000 1.065 27 V CA 1.994 64.286 62.300 -0.014 0.000 1.086 27 V CB -0.036 31.790 31.823 0.005 0.000 0.700 27 V HN 0.373 nan 8.190 nan 0.000 0.467 28 T N 0.128 114.676 114.554 -0.009 0.000 2.674 28 T HA -0.210 4.156 4.350 0.027 0.000 0.265 28 T C 1.789 176.477 174.700 -0.020 0.000 1.039 28 T CA 1.975 64.068 62.100 -0.011 0.000 1.150 28 T CB -0.208 68.657 68.868 -0.005 0.000 0.864 28 T HN 0.567 nan 8.240 nan 0.000 0.427 29 E N 1.406 121.593 120.200 -0.021 0.000 2.110 29 E HA -0.028 4.338 4.350 0.027 0.000 0.193 29 E C 2.176 178.752 176.600 -0.040 0.000 0.988 29 E CA 1.287 57.671 56.400 -0.026 0.000 0.804 29 E CB -0.565 29.121 29.700 -0.022 0.000 0.745 29 E HN 0.430 nan 8.360 nan 0.000 0.458 30 A N -0.043 122.748 122.820 -0.047 0.000 1.908 30 A HA -0.158 4.178 4.320 0.027 0.000 0.218 30 A C 2.481 180.003 177.584 -0.103 0.000 1.181 30 A CA 1.781 53.774 52.037 -0.073 0.000 0.627 30 A CB -0.738 18.219 19.000 -0.072 0.000 0.818 30 A HN 0.209 nan 8.150 nan 0.000 0.445 31 V N -0.094 119.772 119.914 -0.081 0.000 2.453 31 V HA -0.220 3.916 4.120 0.027 0.000 0.247 31 V C 2.385 178.436 176.094 -0.073 0.000 1.048 31 V CA 2.141 64.388 62.300 -0.087 0.000 1.049 31 V CB -0.653 31.143 31.823 -0.045 0.000 0.672 31 V HN 0.531 nan 8.190 nan 0.000 0.457 32 K N -0.103 120.267 120.400 -0.050 0.000 2.044 32 K HA -0.177 4.160 4.320 0.027 0.000 0.210 32 K C 2.097 178.669 176.600 -0.045 0.000 1.049 32 K CA 1.652 57.916 56.287 -0.038 0.000 0.927 32 K CB -0.506 31.978 32.500 -0.027 0.000 0.713 32 K HN 0.307 nan 8.250 nan 0.000 0.443 33 V N 1.307 121.188 119.914 -0.055 0.000 2.295 33 V HA -0.281 3.855 4.120 0.027 0.000 0.246 33 V C 2.364 178.417 176.094 -0.069 0.000 1.049 33 V CA 2.041 64.311 62.300 -0.050 0.000 1.024 33 V CB -0.720 31.076 31.823 -0.045 0.000 0.648 33 V HN 0.403 nan 8.190 nan 0.000 0.447 34 A N 0.012 122.742 122.820 -0.149 0.000 1.873 34 A HA -0.235 4.102 4.320 0.027 0.000 0.218 34 A C 2.171 179.719 177.584 -0.059 0.000 1.193 34 A CA 2.274 54.159 52.037 -0.254 0.000 0.629 34 A CB -0.630 18.000 19.000 -0.615 0.000 0.826 34 A HN 0.518 nan 8.150 nan 0.000 0.447 35 I N -0.253 120.284 120.570 -0.055 0.000 2.286 35 I HA -0.231 3.955 4.170 0.027 0.000 0.248 35 I C 1.764 177.862 176.117 -0.033 0.000 1.115 35 I CA 1.426 62.716 61.300 -0.018 0.000 1.392 35 I CB -0.518 37.477 38.000 -0.009 0.000 1.065 35 I HN 0.249 nan 8.210 nan 0.000 0.418 36 D N 0.473 120.854 120.400 -0.032 0.000 2.178 36 D HA -0.132 4.524 4.640 0.027 0.000 0.201 36 D C 2.040 178.318 176.300 -0.037 0.000 0.980 36 D CA 1.515 55.499 54.000 -0.026 0.000 0.842 36 D CB -0.089 40.701 40.800 -0.017 0.000 0.948 36 D HN 0.375 nan 8.370 nan 0.000 0.472 37 V N -3.871 116.011 119.914 -0.054 0.000 3.647 37 V HA 0.573 4.709 4.120 0.027 0.000 0.279 37 V C 1.293 177.206 176.094 -0.301 0.000 1.314 37 V CA 0.787 63.039 62.300 -0.080 0.000 1.125 37 V CB 0.432 32.256 31.823 0.002 0.000 0.907 37 V HN 0.217 nan 8.190 nan 0.000 0.434 38 G N -1.184 107.390 108.800 -0.376 0.000 2.318 38 G HA2 -0.178 3.798 3.960 0.027 0.000 0.172 38 G HA3 -0.178 3.798 3.960 0.027 0.000 0.172 38 G C -0.271 174.248 174.900 -0.634 0.000 1.002 38 G CA -0.145 44.636 45.100 -0.532 0.000 0.697 38 G HN 0.473 nan 8.290 nan 0.000 0.483 39 Y N 1.049 120.914 120.300 -0.726 0.000 2.497 39 Y HA 0.582 5.148 4.550 0.027 0.000 0.334 39 Y C 1.669 177.548 175.900 -0.034 0.000 1.199 39 Y CA -0.039 57.899 58.100 -0.270 0.000 1.425 39 Y CB 0.671 39.059 38.460 -0.120 0.000 1.291 39 Y HN -0.018 nan 8.280 nan 0.000 0.562 40 R N 1.133 121.801 120.500 0.279 0.000 2.566 40 R HA 0.084 4.440 4.340 0.027 0.000 0.388 40 R C -0.800 175.705 176.300 0.342 0.000 0.989 40 R CA -0.098 56.146 56.100 0.240 0.000 1.164 40 R CB 0.072 30.485 30.300 0.187 0.000 1.459 40 R HN 0.804 nan 8.270 nan 0.000 0.553 41 H N 0.402 119.631 119.070 0.266 0.000 2.782 41 H HA 0.416 4.988 4.556 0.027 0.000 0.347 41 H C -1.075 174.407 175.328 0.256 0.000 1.038 41 H CA -0.658 55.559 56.048 0.283 0.000 1.255 41 H CB 1.388 31.291 29.762 0.235 0.000 1.623 41 H HN -0.175 nan 8.280 nan 0.000 0.525 42 I N 4.255 125.070 120.570 0.408 0.000 2.436 42 I HA 0.120 4.306 4.170 0.027 0.000 0.289 42 I C -0.435 175.848 176.117 0.275 0.000 1.010 42 I CA -0.562 60.865 61.300 0.211 0.000 1.098 42 I CB 1.440 39.522 38.000 0.138 0.000 1.266 42 I HN 0.719 nan 8.210 nan 0.000 0.434 43 D N 5.265 125.768 120.400 0.171 0.000 2.274 43 D HA 0.521 5.177 4.640 0.027 0.000 0.239 43 D C -0.815 175.620 176.300 0.226 0.000 1.104 43 D CA 0.122 54.253 54.000 0.219 0.000 0.840 43 D CB 0.958 41.872 40.800 0.190 0.000 1.100 43 D HN 0.519 nan 8.370 nan 0.000 0.477 44 C N 2.836 122.239 119.300 0.172 0.000 2.771 44 C HA 1.043 5.519 4.460 0.027 0.000 0.333 44 C C -0.324 174.583 174.990 -0.138 0.000 1.267 44 C CA -0.603 58.490 59.018 0.125 0.000 1.721 44 C CB 0.973 28.766 27.740 0.089 0.000 2.222 44 C HN 0.795 nan 8.230 nan 0.000 0.485 45 A N -0.772 121.815 122.820 -0.389 0.000 2.594 45 A HA 0.584 4.920 4.320 0.027 0.000 0.296 45 A C -0.068 177.334 177.584 -0.303 0.000 1.061 45 A CA -0.262 51.449 52.037 -0.543 0.000 0.689 45 A CB 0.227 18.530 19.000 -1.163 0.000 1.280 45 A HN 1.072 nan 8.150 nan 0.000 0.406 46 H N 1.377 120.339 119.070 -0.181 0.000 2.387 46 H HA -0.103 4.470 4.556 0.027 0.000 0.299 46 H C 1.536 176.735 175.328 -0.215 0.000 1.099 46 H CA 3.032 59.012 56.048 -0.113 0.000 1.315 46 H CB 0.336 30.060 29.762 -0.062 0.000 1.380 46 H HN 0.448 nan 8.280 nan 0.000 0.513 47 V N 0.171 119.771 119.914 -0.523 0.000 2.970 47 V HA -0.181 3.955 4.120 0.027 0.000 0.260 47 V C 1.173 177.132 176.094 -0.225 0.000 1.100 47 V CA 1.173 62.941 62.300 -0.886 0.000 1.122 47 V CB -0.777 30.227 31.823 -1.365 0.000 0.721 47 V HN 0.503 nan 8.190 nan 0.000 0.483 48 Y N 0.293 120.532 120.300 -0.101 0.000 2.516 48 Y HA 0.106 4.673 4.550 0.028 0.000 0.291 48 Y C 1.792 177.724 175.900 0.053 0.000 1.131 48 Y CA -0.188 57.956 58.100 0.074 0.000 1.281 48 Y CB -0.898 37.656 38.460 0.156 0.000 1.013 48 Y HN 0.461 nan 8.280 nan 0.000 0.554 49 Q N 0.156 120.024 119.800 0.113 0.000 2.494 49 Q HA -0.291 4.065 4.340 0.027 0.000 0.266 49 Q C 0.109 176.170 176.000 0.102 0.000 1.053 49 Q CA 1.031 56.884 55.803 0.084 0.000 1.029 49 Q CB -2.374 26.440 28.738 0.127 0.000 1.423 49 Q HN 0.889 nan 8.270 nan 0.000 0.516 50 N N -2.297 116.479 118.700 0.126 0.000 2.167 50 N HA 0.130 4.886 4.740 0.027 0.000 0.234 50 N C 0.566 176.136 175.510 0.100 0.000 1.312 50 N CA -0.407 52.708 53.050 0.109 0.000 0.861 50 N CB 0.490 39.045 38.487 0.114 0.000 1.217 50 N HN 0.111 nan 8.380 nan 0.000 0.504 51 E N 1.186 121.446 120.200 0.099 0.000 2.153 51 E HA -0.182 4.184 4.350 0.027 0.000 0.194 51 E C 1.208 177.845 176.600 0.061 0.000 0.988 51 E CA 0.876 57.326 56.400 0.083 0.000 0.811 51 E CB -0.031 29.723 29.700 0.090 0.000 0.746 51 E HN 0.349 nan 8.360 nan 0.000 0.466 52 N N 1.285 120.022 118.700 0.062 0.000 2.069 52 N HA -0.196 4.561 4.740 0.027 0.000 0.191 52 N C 1.460 176.990 175.510 0.032 0.000 1.031 52 N CA 1.497 54.573 53.050 0.043 0.000 0.852 52 N CB 0.061 38.576 38.487 0.046 0.000 1.018 52 N HN 0.061 nan 8.380 nan 0.000 0.423 53 E N -0.685 119.536 120.200 0.036 0.000 2.106 53 E HA -0.038 4.328 4.350 0.027 0.000 0.192 53 E C 2.046 178.660 176.600 0.022 0.000 0.984 53 E CA 0.581 56.996 56.400 0.026 0.000 0.806 53 E CB -0.143 29.574 29.700 0.028 0.000 0.750 53 E HN 0.114 nan 8.360 nan 0.000 0.458 54 V N 0.581 120.515 119.914 0.034 0.000 2.287 54 V HA -0.236 3.901 4.120 0.027 0.000 0.248 54 V C 2.267 178.370 176.094 0.014 0.000 1.053 54 V CA 2.079 64.397 62.300 0.029 0.000 1.027 54 V CB -1.090 30.764 31.823 0.051 0.000 0.646 54 V HN 0.460 nan 8.190 nan 0.000 0.447 55 G N -0.347 108.461 108.800 0.014 0.000 2.442 55 G HA2 -0.209 3.767 3.960 0.027 0.000 0.219 55 G HA3 -0.209 3.767 3.960 0.027 0.000 0.219 55 G C 1.666 176.563 174.900 -0.005 0.000 1.141 55 G CA 1.183 46.282 45.100 -0.002 0.000 0.763 55 G HN 0.389 nan 8.290 nan 0.000 0.554 56 V N 1.507 121.421 119.914 0.000 0.000 2.332 56 V HA -0.183 3.953 4.120 0.027 0.000 0.248 56 V C 3.305 179.395 176.094 -0.006 0.000 1.055 56 V CA 2.108 64.406 62.300 -0.002 0.000 1.038 56 V CB -0.880 30.944 31.823 0.002 0.000 0.651 56 V HN 0.495 nan 8.190 nan 0.000 0.450 57 A N -0.047 122.769 122.820 -0.006 0.000 1.873 57 A HA -0.161 4.175 4.320 0.027 0.000 0.215 57 A C 2.176 179.753 177.584 -0.012 0.000 1.186 57 A CA 1.921 53.952 52.037 -0.010 0.000 0.616 57 A CB -0.552 18.440 19.000 -0.013 0.000 0.823 57 A HN 0.486 nan 8.150 nan 0.000 0.442 58 I N -0.649 119.914 120.570 -0.011 0.000 2.163 58 I HA -0.320 3.866 4.170 0.027 0.000 0.243 58 I C 2.783 178.888 176.117 -0.020 0.000 1.085 58 I CA 1.936 63.227 61.300 -0.015 0.000 1.347 58 I CB -0.307 37.680 38.000 -0.021 0.000 1.044 58 I HN 0.403 nan 8.210 nan 0.000 0.408 59 Q N 1.126 120.914 119.800 -0.021 0.000 2.084 59 Q HA -0.267 4.089 4.340 0.027 0.000 0.202 59 Q C 1.944 177.936 176.000 -0.015 0.000 0.978 59 Q CA 1.863 57.653 55.803 -0.021 0.000 0.844 59 Q CB -0.174 28.552 28.738 -0.020 0.000 0.898 59 Q HN 0.408 nan 8.270 nan 0.000 0.426 60 E N -0.443 119.750 120.200 -0.012 0.000 2.106 60 E HA -0.136 4.230 4.350 0.027 0.000 0.192 60 E C 1.464 178.059 176.600 -0.009 0.000 0.984 60 E CA 1.179 57.573 56.400 -0.009 0.000 0.806 60 E CB 0.082 29.777 29.700 -0.008 0.000 0.750 60 E HN 0.142 nan 8.360 nan 0.000 0.458 61 K N -0.048 120.346 120.400 -0.009 0.000 2.155 61 K HA -0.017 4.319 4.320 0.027 0.000 0.203 61 K C 2.164 178.761 176.600 -0.005 0.000 1.052 61 K CA 0.563 56.845 56.287 -0.007 0.000 0.948 61 K CB -0.206 32.290 32.500 -0.007 0.000 0.728 61 K HN 0.269 nan 8.250 nan 0.000 0.448 62 L N 0.449 121.667 121.223 -0.008 0.000 2.017 62 L HA -0.116 4.240 4.340 0.027 0.000 0.208 62 L C 2.814 179.681 176.870 -0.006 0.000 1.073 62 L CA 1.254 56.090 54.840 -0.008 0.000 0.745 62 L CB -0.413 41.637 42.059 -0.016 0.000 0.894 62 L HN 0.157 nan 8.230 nan 0.000 0.432 63 R N 0.612 121.107 120.500 -0.008 0.000 2.096 63 R HA -0.170 4.187 4.340 0.027 0.000 0.235 63 R C 1.885 178.183 176.300 -0.004 0.000 1.127 63 R CA 1.472 57.568 56.100 -0.006 0.000 0.968 63 R CB -0.066 30.230 30.300 -0.007 0.000 0.861 63 R HN 0.422 nan 8.270 nan 0.000 0.440 64 E N 0.479 120.676 120.200 -0.004 0.000 2.478 64 E HA -0.112 4.254 4.350 0.027 0.000 0.198 64 E C -0.138 176.461 176.600 -0.001 0.000 1.046 64 E CA 0.166 56.564 56.400 -0.002 0.000 0.870 64 E CB 0.190 29.888 29.700 -0.003 0.000 0.818 64 E HN 0.331 nan 8.360 nan 0.000 0.527 65 Q N -0.866 118.933 119.800 -0.000 0.000 2.475 65 Q HA -0.219 4.137 4.340 0.027 0.000 0.280 65 Q C 0.982 176.984 176.000 0.003 0.000 1.234 65 Q CA 0.239 56.043 55.803 0.002 0.000 0.873 65 Q CB -1.866 26.874 28.738 0.002 0.000 1.256 65 Q HN 0.218 nan 8.270 nan 0.000 0.475 66 V N -0.971 118.944 119.914 0.002 0.000 2.548 66 V HA -0.098 4.038 4.120 0.027 0.000 0.249 66 V C 1.078 177.175 176.094 0.005 0.000 1.055 66 V CA 1.772 64.073 62.300 0.002 0.000 1.065 66 V CB 0.244 32.066 31.823 -0.002 0.000 0.681 66 V HN 0.429 nan 8.190 nan 0.000 0.462 67 V N -3.518 116.400 119.914 0.007 0.000 3.147 67 V HA 0.569 4.705 4.120 0.027 0.000 0.306 67 V C -0.931 175.171 176.094 0.014 0.000 1.209 67 V CA -1.402 60.907 62.300 0.014 0.000 1.023 67 V CB 2.174 34.010 31.823 0.020 0.000 1.059 67 V HN 0.074 nan 8.190 nan 0.000 0.435 68 K N 0.842 121.255 120.400 0.021 0.000 2.110 68 K HA 0.491 4.827 4.320 0.027 0.000 0.263 68 K C 0.707 177.324 176.600 0.028 0.000 0.975 68 K CA -0.873 55.428 56.287 0.023 0.000 0.895 68 K CB 1.972 34.488 32.500 0.027 0.000 1.060 68 K HN 0.782 nan 8.250 nan 0.000 0.448 69 R N 2.246 122.760 120.500 0.024 0.000 2.127 69 R HA -0.165 4.191 4.340 0.027 0.000 0.238 69 R C 1.577 177.916 176.300 0.065 0.000 1.134 69 R CA 1.971 58.080 56.100 0.016 0.000 0.975 69 R CB -0.118 30.184 30.300 0.004 0.000 0.865 69 R HN 0.716 nan 8.270 nan 0.000 0.447 70 E N 0.279 120.533 120.200 0.089 0.000 2.268 70 E HA -0.194 4.172 4.350 0.027 0.000 0.195 70 E C 0.865 177.524 176.600 0.099 0.000 0.995 70 E CA 1.293 57.758 56.400 0.108 0.000 0.836 70 E CB -0.155 29.589 29.700 0.074 0.000 0.763 70 E HN 0.599 nan 8.360 nan 0.000 0.491 71 E N 0.588 120.837 120.200 0.081 0.000 2.442 71 E HA 0.167 4.534 4.350 0.027 0.000 0.195 71 E C 0.421 177.090 176.600 0.115 0.000 1.030 71 E CA -0.090 56.362 56.400 0.087 0.000 0.869 71 E CB 0.288 30.026 29.700 0.062 0.000 0.857 71 E HN 0.202 nan 8.360 nan 0.000 0.505 72 L N 0.625 121.911 121.223 0.105 0.000 2.360 72 L HA 0.362 4.718 4.340 0.027 0.000 0.271 72 L C -0.567 176.401 176.870 0.163 0.000 1.057 72 L CA -0.740 54.176 54.840 0.126 0.000 0.803 72 L CB 0.869 42.963 42.059 0.058 0.000 1.207 72 L HN -0.041 nan 8.230 nan 0.000 0.445 73 F N 3.962 123.952 119.950 0.067 0.000 2.532 73 F HA 0.473 5.016 4.527 0.026 0.000 0.365 73 F C -0.583 175.254 175.800 0.062 0.000 1.112 73 F CA -0.638 57.381 58.000 0.031 0.000 1.082 73 F CB 0.658 39.630 39.000 -0.046 0.000 1.319 73 F HN 0.089 nan 8.300 nan 0.000 0.457 74 I N 6.559 127.081 120.570 -0.080 0.000 2.354 74 I HA 0.421 4.607 4.170 0.027 0.000 0.292 74 I C -0.434 175.669 176.117 -0.022 0.000 0.989 74 I CA -0.923 60.389 61.300 0.020 0.000 1.188 74 I CB 1.229 39.192 38.000 -0.062 0.000 1.342 74 I HN 0.103 nan 8.210 nan 0.000 0.457 75 V N 5.071 125.072 119.914 0.146 0.000 2.555 75 V HA 0.670 4.806 4.120 0.027 0.000 0.302 75 V C 0.147 176.313 176.094 0.121 0.000 1.038 75 V CA -0.330 62.061 62.300 0.152 0.000 0.887 75 V CB 1.930 33.923 31.823 0.283 0.000 0.991 75 V HN 0.917 nan 8.190 nan 0.000 0.434 76 S N 3.288 119.066 115.700 0.130 0.000 2.794 76 S HA 0.783 5.270 4.470 0.027 0.000 0.299 76 S C -1.595 173.027 174.600 0.037 0.000 1.179 76 S CA -0.816 57.449 58.200 0.107 0.000 0.838 76 S CB 2.065 65.366 63.200 0.169 0.000 1.206 76 S HN 0.726 nan 8.310 nan 0.000 0.523 77 K N 1.158 121.496 120.400 -0.104 0.000 2.525 77 K HA 0.421 4.757 4.320 0.027 0.000 0.254 77 K C -1.714 174.741 176.600 -0.242 0.000 0.934 77 K CA -0.730 55.343 56.287 -0.357 0.000 0.802 77 K CB 1.966 34.177 32.500 -0.482 0.000 1.295 77 K HN 0.439 nan 8.250 nan 0.000 0.433 78 L N 3.721 124.657 121.223 -0.479 0.000 2.369 78 L HA 0.194 4.551 4.340 0.027 0.000 0.279 78 L C -0.219 176.775 176.870 0.207 0.000 1.108 78 L CA 0.049 54.811 54.840 -0.130 0.000 0.852 78 L CB 0.162 42.057 42.059 -0.273 0.000 1.169 78 L HN 0.644 nan 8.230 nan 0.000 0.452 79 W N 5.815 127.224 121.300 0.182 0.000 2.129 79 W HA 0.088 4.770 4.660 0.038 0.000 0.349 79 W C 0.828 177.433 176.519 0.144 0.000 1.279 79 W CA -0.896 56.546 57.345 0.161 0.000 1.306 79 W CB 1.252 30.773 29.460 0.102 0.000 1.140 79 W HN 0.658 nan 8.180 nan 0.000 0.613 80 C N 1.238 119.606 119.300 -1.554 0.000 2.422 80 C HA -0.200 4.276 4.460 0.027 0.000 0.279 80 C C 2.453 176.860 174.990 -0.973 0.000 1.305 80 C CA 1.854 59.893 59.018 -1.632 0.000 1.757 80 C CB -1.780 24.227 27.740 -2.889 0.000 1.962 80 C HN 0.730 nan 8.230 nan 0.000 0.499 81 T N -3.294 110.932 114.554 -0.547 0.000 3.194 81 T HA 0.035 4.401 4.350 0.027 0.000 0.251 81 T C 0.472 174.934 174.700 -0.396 0.000 1.132 81 T CA 0.626 62.537 62.100 -0.314 0.000 1.028 81 T CB -0.564 68.207 68.868 -0.161 0.000 0.976 81 T HN 0.638 nan 8.240 nan 0.000 0.535 82 Y N -0.519 119.821 120.300 0.066 0.000 2.706 82 Y HA 0.409 4.974 4.550 0.026 0.000 0.255 82 Y C 1.668 177.669 175.900 0.170 0.000 1.163 82 Y CA -1.305 56.873 58.100 0.130 0.000 1.174 82 Y CB -0.329 38.218 38.460 0.146 0.000 1.200 82 Y HN 0.416 nan 8.280 nan 0.000 0.544 83 H N -0.405 118.689 119.070 0.040 0.000 2.524 83 H HA -0.029 4.536 4.556 0.014 0.000 0.282 83 H C 0.317 175.677 175.328 0.052 0.000 1.016 83 H CA 0.141 56.207 56.048 0.029 0.000 1.270 83 H CB 0.450 30.197 29.762 -0.026 0.000 1.394 83 H HN 0.270 nan 8.280 nan 0.000 0.568 84 E N 1.204 121.508 120.200 0.173 0.000 2.415 84 E HA -0.053 4.313 4.350 0.027 0.000 0.263 84 E C 0.987 177.649 176.600 0.103 0.000 0.995 84 E CA -0.029 56.441 56.400 0.117 0.000 0.915 84 E CB 0.787 30.541 29.700 0.091 0.000 0.951 84 E HN 0.096 nan 8.360 nan 0.000 0.449 85 K N 1.884 122.330 120.400 0.076 0.000 2.097 85 K HA -0.228 4.108 4.320 0.027 0.000 0.214 85 K C 1.705 178.337 176.600 0.055 0.000 1.052 85 K CA 1.879 58.200 56.287 0.056 0.000 0.932 85 K CB -0.321 32.205 32.500 0.043 0.000 0.716 85 K HN 0.659 nan 8.250 nan 0.000 0.455 86 G N -0.831 108.005 108.800 0.059 0.000 2.848 86 G HA2 -0.047 3.929 3.960 0.027 0.000 0.208 86 G HA3 -0.047 3.929 3.960 0.027 0.000 0.208 86 G C 1.038 175.983 174.900 0.074 0.000 1.152 86 G CA 0.230 45.363 45.100 0.055 0.000 0.789 86 G HN 0.178 nan 8.290 nan 0.000 0.531 87 L N -0.293 120.995 121.223 0.108 0.000 2.701 87 L HA 0.166 4.522 4.340 0.027 0.000 0.238 87 L C 2.424 179.383 176.870 0.148 0.000 1.106 87 L CA -0.123 54.813 54.840 0.161 0.000 0.898 87 L CB 0.403 42.613 42.059 0.252 0.000 1.188 87 L HN 0.001 nan 8.230 nan 0.000 0.508 88 V N 0.694 120.675 119.914 0.111 0.000 2.295 88 V HA -0.306 3.830 4.120 0.027 0.000 0.246 88 V C 2.557 178.673 176.094 0.037 0.000 1.049 88 V CA 2.018 64.375 62.300 0.095 0.000 1.024 88 V CB -0.382 31.483 31.823 0.069 0.000 0.648 88 V HN 0.423 nan 8.190 nan 0.000 0.447 89 K N 0.159 120.562 120.400 0.006 0.000 2.057 89 K HA -0.146 4.190 4.320 0.027 0.000 0.207 89 K C 2.141 178.701 176.600 -0.067 0.000 1.049 89 K CA 1.616 57.877 56.287 -0.042 0.000 0.931 89 K CB -0.591 31.887 32.500 -0.035 0.000 0.714 89 K HN 0.495 nan 8.250 nan 0.000 0.440 90 G N 0.324 109.101 108.800 -0.038 0.000 2.422 90 G HA2 -0.251 3.726 3.960 0.027 0.000 0.218 90 G HA3 -0.251 3.726 3.960 0.027 0.000 0.218 90 G C 1.544 176.361 174.900 -0.140 0.000 1.146 90 G CA 0.874 45.939 45.100 -0.058 0.000 0.769 90 G HN 0.435 nan 8.290 nan 0.000 0.547 91 A N -0.037 122.669 122.820 -0.190 0.000 1.877 91 A HA -0.133 4.203 4.320 0.027 0.000 0.216 91 A C 2.602 180.025 177.584 -0.269 0.000 1.186 91 A CA 1.856 53.650 52.037 -0.405 0.000 0.620 91 A CB -1.241 17.463 19.000 -0.494 0.000 0.822 91 A HN 0.516 nan 8.150 nan 0.000 0.443 92 C N -0.913 118.258 119.300 -0.215 0.000 2.429 92 C HA -0.108 4.368 4.460 0.027 0.000 0.277 92 C C 2.789 177.588 174.990 -0.318 0.000 1.262 92 C CA 1.514 60.271 59.018 -0.434 0.000 1.733 92 C CB -1.249 26.146 27.740 -0.574 0.000 2.010 92 C HN 0.630 nan 8.230 nan 0.000 0.483 93 Q N 0.687 120.356 119.800 -0.217 0.000 2.124 93 Q HA -0.185 4.171 4.340 0.027 0.000 0.202 93 Q C 2.157 178.076 176.000 -0.135 0.000 0.977 93 Q CA 1.694 57.403 55.803 -0.157 0.000 0.850 93 Q CB -0.483 28.190 28.738 -0.108 0.000 0.901 93 Q HN 0.670 nan 8.270 nan 0.000 0.429 94 K N 0.533 120.842 120.400 -0.152 0.000 2.057 94 K HA -0.076 4.260 4.320 0.027 0.000 0.207 94 K C 2.000 178.545 176.600 -0.092 0.000 1.049 94 K CA 1.791 58.004 56.287 -0.123 0.000 0.931 94 K CB -0.611 31.777 32.500 -0.187 0.000 0.714 94 K HN 0.019 nan 8.250 nan 0.000 0.440 95 T N 1.156 115.633 114.554 -0.129 0.000 2.746 95 T HA -0.054 4.313 4.350 0.027 0.000 0.267 95 T C 1.669 176.320 174.700 -0.081 0.000 1.039 95 T CA 1.512 63.573 62.100 -0.065 0.000 1.142 95 T CB -0.180 68.654 68.868 -0.058 0.000 0.866 95 T HN 0.133 nan 8.240 nan 0.000 0.444 96 L N 0.584 121.727 121.223 -0.134 0.000 2.056 96 L HA -0.079 4.277 4.340 0.027 0.000 0.207 96 L C 2.845 179.666 176.870 -0.083 0.000 1.078 96 L CA 1.090 55.856 54.840 -0.124 0.000 0.749 96 L CB -0.542 41.430 42.059 -0.145 0.000 0.901 96 L HN 0.276 nan 8.230 nan 0.000 0.433 97 S N -0.216 115.443 115.700 -0.067 0.000 2.368 97 S HA -0.217 4.269 4.470 0.027 0.000 0.225 97 S C 1.654 176.240 174.600 -0.023 0.000 1.030 97 S CA 1.738 59.913 58.200 -0.041 0.000 0.999 97 S CB -0.213 62.968 63.200 -0.032 0.000 0.844 97 S HN 0.390 nan 8.310 nan 0.000 0.459 98 D N 1.191 121.586 120.400 -0.008 0.000 2.117 98 D HA -0.028 4.629 4.640 0.027 0.000 0.197 98 D C 1.795 178.097 176.300 0.003 0.000 0.987 98 D CA 0.985 54.995 54.000 0.016 0.000 0.829 98 D CB -0.372 40.461 40.800 0.054 0.000 0.961 98 D HN 0.409 nan 8.370 nan 0.000 0.460 99 L N -0.143 121.071 121.223 -0.015 0.000 2.478 99 L HA 0.025 4.381 4.340 0.027 0.000 0.223 99 L C 0.369 177.211 176.870 -0.045 0.000 1.140 99 L CA 0.220 55.043 54.840 -0.027 0.000 0.842 99 L CB -0.242 41.790 42.059 -0.045 0.000 0.953 99 L HN -0.022 nan 8.230 nan 0.000 0.452 100 K N 0.651 121.023 120.400 -0.047 0.000 3.150 100 K HA -0.173 4.163 4.320 0.027 0.000 0.267 100 K C -0.643 175.910 176.600 -0.078 0.000 1.028 100 K CA 0.379 56.636 56.287 -0.051 0.000 0.753 100 K CB -1.681 30.798 32.500 -0.035 0.000 1.288 100 K HN 0.260 nan 8.250 nan 0.000 0.473 101 L N -0.059 121.100 121.223 -0.107 0.000 2.322 101 L HA 0.329 4.686 4.340 0.027 0.000 0.269 101 L C 1.177 177.965 176.870 -0.137 0.000 1.012 101 L CA -0.735 54.006 54.840 -0.165 0.000 0.815 101 L CB 1.293 43.206 42.059 -0.243 0.000 1.295 101 L HN 0.171 nan 8.230 nan 0.000 0.438 102 D N -1.202 119.115 120.400 -0.139 0.000 2.369 102 D HA 0.055 4.711 4.640 0.027 0.000 0.211 102 D C -0.421 175.897 176.300 0.030 0.000 1.077 102 D CA 0.261 54.235 54.000 -0.042 0.000 0.842 102 D CB 0.137 40.949 40.800 0.019 0.000 0.947 102 D HN 0.380 nan 8.370 nan 0.000 0.509 103 Y N -1.957 118.275 120.300 -0.113 0.000 2.609 103 Y HA 0.604 5.169 4.550 0.026 0.000 0.336 103 Y C -1.719 174.085 175.900 -0.161 0.000 1.129 103 Y CA -1.806 56.208 58.100 -0.144 0.000 1.040 103 Y CB 0.703 39.080 38.460 -0.138 0.000 1.310 103 Y HN -0.258 nan 8.280 nan 0.000 0.460 104 L N 2.980 124.160 121.223 -0.071 0.000 2.325 104 L HA 0.354 4.710 4.340 0.027 0.000 0.279 104 L C 0.846 177.689 176.870 -0.045 0.000 1.054 104 L CA -0.153 54.606 54.840 -0.134 0.000 0.804 104 L CB 1.158 43.137 42.059 -0.134 0.000 1.200 104 L HN 0.922 nan 8.230 nan 0.000 0.436 105 D N 1.531 121.783 120.400 -0.247 0.000 2.224 105 D HA -0.024 4.632 4.640 0.027 0.000 0.205 105 D C 0.067 176.106 176.300 -0.434 0.000 0.965 105 D CA 1.175 54.875 54.000 -0.500 0.000 0.852 105 D CB 0.666 40.657 40.800 -1.349 0.000 0.947 105 D HN 0.146 nan 8.370 nan 0.000 0.494 106 L N -0.206 120.869 121.223 -0.246 0.000 2.526 106 L HA 0.314 4.670 4.340 0.027 0.000 0.263 106 L C -2.099 174.830 176.870 0.099 0.000 0.943 106 L CA -0.878 53.952 54.840 -0.018 0.000 0.859 106 L CB 2.127 44.266 42.059 0.132 0.000 1.313 106 L HN -0.238 nan 8.230 nan 0.000 0.406 107 Y N 5.087 125.346 120.300 -0.067 0.000 2.350 107 Y HA 0.751 5.316 4.550 0.025 0.000 0.338 107 Y C -1.466 174.403 175.900 -0.051 0.000 0.961 107 Y CA -1.024 57.034 58.100 -0.071 0.000 1.100 107 Y CB 1.505 39.905 38.460 -0.099 0.000 1.179 107 Y HN 0.573 nan 8.280 nan 0.000 0.454 108 L N 6.637 127.676 121.223 -0.307 0.000 2.334 108 L HA 0.539 4.895 4.340 0.027 0.000 0.276 108 L C -0.389 176.271 176.870 -0.349 0.000 1.014 108 L CA -1.066 53.624 54.840 -0.250 0.000 0.815 108 L CB 2.027 43.976 42.059 -0.183 0.000 1.268 108 L HN 0.519 nan 8.230 nan 0.000 0.428 109 I N 1.701 122.158 120.570 -0.189 0.000 2.505 109 I HA -0.044 4.142 4.170 0.027 0.000 0.287 109 I C 1.257 177.384 176.117 0.018 0.000 1.104 109 I CA 0.153 61.391 61.300 -0.103 0.000 1.387 109 I CB 0.596 38.604 38.000 0.014 0.000 1.404 109 I HN 0.721 nan 8.210 nan 0.000 0.528 110 H N 5.567 124.608 119.070 -0.048 0.000 2.389 110 H HA -0.036 4.536 4.556 0.026 0.000 0.299 110 H C -0.383 174.813 175.328 -0.220 0.000 1.081 110 H CA 1.047 57.057 56.048 -0.062 0.000 1.345 110 H CB 0.449 30.300 29.762 0.148 0.000 1.393 110 H HN 0.538 nan 8.280 nan 0.000 0.520 111 W N -1.431 119.927 121.300 0.097 0.000 3.107 111 W HA 0.254 4.927 4.660 0.022 0.000 0.331 111 W C -1.855 174.632 176.519 -0.054 0.000 1.204 111 W CA -2.103 55.208 57.345 -0.057 0.000 1.184 111 W CB 1.276 30.512 29.460 -0.373 0.000 1.421 111 W HN -0.179 nan 8.180 nan 0.000 0.544 112 P HA -0.051 nan 4.420 nan 0.000 0.226 112 P C 0.549 177.726 177.300 -0.204 0.000 1.153 112 P CA 1.036 63.848 63.100 -0.479 0.000 0.777 112 P CB -0.077 31.017 31.700 -1.010 0.000 0.794 113 T N -1.554 112.798 114.554 -0.336 0.000 2.761 113 T HA 0.548 4.914 4.350 0.027 0.000 0.296 113 T C 0.668 174.831 174.700 -0.896 0.000 0.934 113 T CA -0.716 60.970 62.100 -0.689 0.000 1.091 113 T CB 1.096 69.385 68.868 -0.964 0.000 0.896 113 T HN 0.005 nan 8.240 nan 0.000 0.515 114 G N 2.663 111.122 108.800 -0.568 0.000 2.377 114 G HA2 0.597 4.573 3.960 0.027 0.000 0.299 114 G HA3 0.597 4.573 3.960 0.027 0.000 0.299 114 G C -1.034 173.786 174.900 -0.133 0.000 1.150 114 G CA -0.664 43.960 45.100 -0.794 0.000 0.847 114 G HN 0.577 nan 8.290 nan 0.000 0.501 115 F N -0.240 119.490 119.950 -0.366 0.000 2.575 115 F HA 0.520 5.058 4.527 0.020 0.000 0.330 115 F C 0.637 176.349 175.800 -0.146 0.000 1.056 115 F CA -2.082 55.797 58.000 -0.201 0.000 0.964 115 F CB 1.827 40.667 39.000 -0.266 0.000 1.258 115 F HN 0.357 nan 8.300 nan 0.000 0.484 116 K N 2.950 123.421 120.400 0.117 0.000 2.484 116 K HA 0.115 4.451 4.320 0.027 0.000 0.280 116 K C -2.507 174.108 176.600 0.025 0.000 1.013 116 K CA -1.037 55.276 56.287 0.045 0.000 1.029 116 K CB 0.255 32.769 32.500 0.024 0.000 0.902 116 K HN 0.167 nan 8.250 nan 0.000 0.481 117 P HA 0.227 nan 4.420 nan 0.000 0.272 117 P C -0.317 176.974 177.300 -0.014 0.000 1.223 117 P CA -0.214 62.857 63.100 -0.049 0.000 0.784 117 P CB 1.185 32.866 31.700 -0.032 0.000 0.923 118 G N 0.534 109.320 108.800 -0.024 0.000 2.356 118 G HA2 -0.016 3.960 3.960 0.027 0.000 0.288 118 G HA3 -0.016 3.960 3.960 0.027 0.000 0.288 118 G C 0.099 175.018 174.900 0.032 0.000 1.302 118 G CA -0.612 44.497 45.100 0.015 0.000 0.887 118 G HN 0.290 nan 8.290 nan 0.000 0.521 119 K N 0.082 120.498 120.400 0.025 0.000 2.155 119 K HA 0.044 4.380 4.320 0.027 0.000 0.203 119 K C 0.471 177.019 176.600 -0.088 0.000 1.052 119 K CA 0.849 57.133 56.287 -0.004 0.000 0.948 119 K CB -0.005 32.485 32.500 -0.017 0.000 0.728 119 K HN 0.414 nan 8.250 nan 0.000 0.448 120 E N 0.553 120.737 120.200 -0.027 0.000 2.338 120 E HA -0.007 4.359 4.350 0.027 0.000 0.272 120 E C 0.557 177.262 176.600 0.176 0.000 1.029 120 E CA 0.028 56.422 56.400 -0.010 0.000 0.872 120 E CB 0.487 30.220 29.700 0.053 0.000 1.015 120 E HN 0.024 nan 8.360 nan 0.000 0.417 121 F N 0.564 120.659 119.950 0.241 0.000 2.367 121 F HA 0.071 4.612 4.527 0.024 0.000 0.298 121 F C 0.902 176.918 175.800 0.358 0.000 1.094 121 F CA 0.304 58.511 58.000 0.345 0.000 1.409 121 F CB -0.040 39.009 39.000 0.082 0.000 1.064 121 F HN 0.286 nan 8.300 nan 0.000 0.528 122 F N 1.818 122.028 119.950 0.434 0.000 2.564 122 F HA 0.341 4.887 4.527 0.032 0.000 0.361 122 F C -2.361 173.446 175.800 0.011 0.000 1.161 122 F CA -2.579 55.526 58.000 0.174 0.000 1.198 122 F CB 0.547 39.614 39.000 0.112 0.000 1.424 122 F HN -0.280 nan 8.300 nan 0.000 0.517 123 P HA 0.205 nan 4.420 nan 0.000 0.276 123 P C -0.713 176.571 177.300 -0.027 0.000 1.230 123 P CA 0.114 63.234 63.100 0.034 0.000 0.776 123 P CB 1.681 33.395 31.700 0.023 0.000 0.888 124 L N 2.659 123.877 121.223 -0.009 0.000 2.354 124 L HA 0.392 4.748 4.340 0.027 0.000 0.269 124 L C 0.808 177.661 176.870 -0.028 0.000 1.005 124 L CA -1.025 53.798 54.840 -0.028 0.000 0.819 124 L CB 1.738 43.789 42.059 -0.014 0.000 1.311 124 L HN 0.376 nan 8.230 nan 0.000 0.423 125 D N -0.104 120.273 120.400 -0.039 0.000 2.478 125 D HA 0.053 4.709 4.640 0.027 0.000 0.269 125 D C 0.446 176.731 176.300 -0.026 0.000 1.232 125 D CA -0.518 53.463 54.000 -0.032 0.000 1.059 125 D CB 0.531 41.308 40.800 -0.038 0.000 1.104 125 D HN 0.511 nan 8.370 nan 0.000 0.566 126 E N -0.739 119.448 120.200 -0.022 0.000 2.494 126 E HA 0.016 4.382 4.350 0.027 0.000 0.193 126 E C 0.316 176.903 176.600 -0.021 0.000 1.074 126 E CA 0.129 56.518 56.400 -0.018 0.000 0.867 126 E CB -0.253 29.438 29.700 -0.015 0.000 0.924 126 E HN 0.288 nan 8.360 nan 0.000 0.502 127 S N -0.228 115.456 115.700 -0.026 0.000 2.559 127 S HA 0.336 4.822 4.470 0.027 0.000 0.226 127 S C 1.277 175.857 174.600 -0.033 0.000 1.000 127 S CA 0.176 58.359 58.200 -0.028 0.000 0.948 127 S CB 1.136 64.319 63.200 -0.029 0.000 0.870 127 S HN 0.514 nan 8.310 nan 0.000 0.497 128 G N 2.323 111.102 108.800 -0.035 0.000 2.176 128 G HA2 -0.204 3.772 3.960 0.027 0.000 0.232 128 G HA3 -0.204 3.772 3.960 0.027 0.000 0.232 128 G C -0.241 174.626 174.900 -0.055 0.000 0.986 128 G CA -0.578 44.497 45.100 -0.042 0.000 0.643 128 G HN 0.448 nan 8.290 nan 0.000 0.522 129 N N 0.255 118.920 118.700 -0.059 0.000 2.530 129 N HA 0.426 5.182 4.740 0.027 0.000 0.277 129 N C 0.422 175.876 175.510 -0.093 0.000 1.168 129 N CA -0.178 52.827 53.050 -0.074 0.000 0.979 129 N CB 1.986 40.431 38.487 -0.070 0.000 1.141 129 N HN 0.062 nan 8.380 nan 0.000 0.459 130 V N 1.743 121.579 119.914 -0.131 0.000 2.614 130 V HA 0.046 4.182 4.120 0.027 0.000 0.291 130 V C 0.509 176.485 176.094 -0.196 0.000 1.049 130 V CA -0.544 61.619 62.300 -0.227 0.000 1.038 130 V CB 1.256 32.814 31.823 -0.441 0.000 0.980 130 V HN 0.302 nan 8.190 nan 0.000 0.481 131 V N 8.500 128.310 119.914 -0.173 0.000 2.405 131 V HA 0.203 4.339 4.120 0.027 0.000 0.264 131 V C -1.958 174.105 176.094 -0.052 0.000 1.048 131 V CA -1.276 60.966 62.300 -0.095 0.000 0.966 131 V CB 0.752 32.541 31.823 -0.057 0.000 1.015 131 V HN 0.789 nan 8.190 nan 0.000 0.477 132 P HA 0.230 nan 4.420 nan 0.000 0.276 132 P C -0.316 177.004 177.300 0.032 0.000 1.252 132 P CA -0.306 62.808 63.100 0.022 0.000 0.802 132 P CB 0.717 32.240 31.700 -0.295 0.000 1.035 133 S N 0.060 115.808 115.700 0.081 0.000 2.554 133 S HA 0.224 4.710 4.470 0.027 0.000 0.278 133 S C 0.456 175.071 174.600 0.025 0.000 1.242 133 S CA -0.489 57.736 58.200 0.042 0.000 1.051 133 S CB -0.021 63.199 63.200 0.034 0.000 0.986 133 S HN 0.455 nan 8.310 nan 0.000 0.502 134 D N 1.241 121.651 120.400 0.018 0.000 2.328 134 D HA 0.030 4.686 4.640 0.027 0.000 0.221 134 D C 0.609 176.930 176.300 0.036 0.000 1.072 134 D CA -0.102 53.905 54.000 0.013 0.000 0.850 134 D CB -0.619 40.182 40.800 0.003 0.000 0.922 134 D HN 0.445 nan 8.370 nan 0.000 0.516 135 T N -0.098 114.492 114.554 0.060 0.000 2.814 135 T HA 0.229 4.595 4.350 0.027 0.000 0.297 135 T C 0.470 175.228 174.700 0.097 0.000 0.956 135 T CA -1.053 61.095 62.100 0.080 0.000 1.123 135 T CB 0.883 69.815 68.868 0.106 0.000 0.902 135 T HN 0.221 nan 8.240 nan 0.000 0.528 136 N N 2.915 121.663 118.700 0.080 0.000 2.458 136 N HA 0.169 4.925 4.740 0.027 0.000 0.271 136 N C 0.714 176.289 175.510 0.107 0.000 1.210 136 N CA -1.055 52.046 53.050 0.085 0.000 0.978 136 N CB 0.971 39.491 38.487 0.056 0.000 1.206 136 N HN 0.428 nan 8.380 nan 0.000 0.536 137 I N 0.088 120.720 120.570 0.103 0.000 2.614 137 I HA -0.111 4.075 4.170 0.027 0.000 0.258 137 I C 1.789 178.006 176.117 0.165 0.000 1.189 137 I CA 0.497 61.876 61.300 0.133 0.000 1.462 137 I CB -0.342 37.722 38.000 0.107 0.000 1.092 137 I HN 0.448 nan 8.210 nan 0.000 0.442 138 L N 0.046 121.346 121.223 0.129 0.000 2.083 138 L HA -0.209 4.148 4.340 0.027 0.000 0.209 138 L C 2.062 179.036 176.870 0.174 0.000 1.083 138 L CA 1.665 56.596 54.840 0.151 0.000 0.752 138 L CB -1.197 40.917 42.059 0.091 0.000 0.899 138 L HN 0.257 nan 8.230 nan 0.000 0.433 139 D N -1.496 118.979 120.400 0.124 0.000 2.162 139 D HA -0.096 4.560 4.640 0.027 0.000 0.203 139 D C 2.023 178.379 176.300 0.094 0.000 0.967 139 D CA 1.333 55.392 54.000 0.099 0.000 0.840 139 D CB 0.103 40.947 40.800 0.075 0.000 0.972 139 D HN 0.273 nan 8.370 nan 0.000 0.482 140 T N 0.455 115.069 114.554 0.100 0.000 2.746 140 T HA -0.170 4.196 4.350 0.027 0.000 0.267 140 T C 1.649 176.399 174.700 0.083 0.000 1.039 140 T CA 0.691 62.822 62.100 0.051 0.000 1.142 140 T CB -0.274 68.566 68.868 -0.047 0.000 0.866 140 T HN 0.371 nan 8.240 nan 0.000 0.444 141 W N 1.890 123.181 121.300 -0.015 0.000 2.335 141 W HA -0.190 4.480 4.660 0.016 0.000 0.311 141 W C 2.593 179.121 176.519 0.015 0.000 1.213 141 W CA 1.266 58.608 57.345 -0.005 0.000 1.274 141 W CB -0.431 29.035 29.460 0.010 0.000 1.148 141 W HN 0.307 nan 8.180 nan 0.000 0.498 142 A N 0.855 123.711 122.820 0.060 0.000 1.940 142 A HA -0.157 4.179 4.320 0.027 0.000 0.219 142 A C 2.105 179.629 177.584 -0.101 0.000 1.176 142 A CA 2.758 54.775 52.037 -0.034 0.000 0.631 142 A CB -1.307 17.715 19.000 0.037 0.000 0.814 142 A HN 0.342 nan 8.150 nan 0.000 0.446 143 A N -0.855 121.922 122.820 -0.071 0.000 1.930 143 A HA -0.092 4.244 4.320 0.027 0.000 0.217 143 A C 2.175 179.681 177.584 -0.129 0.000 1.175 143 A CA 1.798 53.793 52.037 -0.070 0.000 0.627 143 A CB -0.467 18.521 19.000 -0.021 0.000 0.815 143 A HN 0.462 nan 8.150 nan 0.000 0.443 144 M N -0.352 119.104 119.600 -0.240 0.000 2.117 144 M HA -0.155 4.341 4.480 0.027 0.000 0.262 144 M C 1.847 177.924 176.300 -0.372 0.000 1.065 144 M CA 1.499 56.598 55.300 -0.336 0.000 1.114 144 M CB -1.415 30.825 32.600 -0.600 0.000 1.361 144 M HN 0.533 nan 8.290 nan 0.000 0.408 145 E N 0.390 120.327 120.200 -0.440 0.000 2.118 145 E HA -0.199 4.167 4.350 0.027 0.000 0.195 145 E C 1.887 178.467 176.600 -0.034 0.000 0.992 145 E CA 1.106 57.406 56.400 -0.166 0.000 0.804 145 E CB -0.151 29.483 29.700 -0.111 0.000 0.741 145 E HN 0.597 nan 8.360 nan 0.000 0.458 146 E N 0.590 120.747 120.200 -0.072 0.000 2.153 146 E HA -0.173 4.193 4.350 0.027 0.000 0.194 146 E C 2.133 178.700 176.600 -0.055 0.000 0.988 146 E CA 0.652 57.029 56.400 -0.037 0.000 0.811 146 E CB -0.065 29.611 29.700 -0.040 0.000 0.746 146 E HN 0.288 nan 8.360 nan 0.000 0.466 147 L N 0.385 121.554 121.223 -0.090 0.000 2.093 147 L HA -0.164 4.192 4.340 0.027 0.000 0.208 147 L C 2.431 179.228 176.870 -0.123 0.000 1.085 147 L CA 0.598 55.374 54.840 -0.107 0.000 0.755 147 L CB -0.406 41.581 42.059 -0.120 0.000 0.904 147 L HN 0.047 nan 8.230 nan 0.000 0.435 148 V N -0.245 119.580 119.914 -0.148 0.000 2.295 148 V HA -0.286 3.850 4.120 0.027 0.000 0.246 148 V C 1.956 177.970 176.094 -0.133 0.000 1.049 148 V CA 1.922 64.095 62.300 -0.211 0.000 1.024 148 V CB -0.496 31.066 31.823 -0.435 0.000 0.648 148 V HN 0.434 nan 8.190 nan 0.000 0.447 149 D N -0.233 120.144 120.400 -0.037 0.000 2.350 149 D HA -0.113 4.543 4.640 0.027 0.000 0.216 149 D C 1.904 178.185 176.300 -0.030 0.000 0.968 149 D CA 0.835 54.837 54.000 0.003 0.000 0.894 149 D CB -0.044 40.790 40.800 0.057 0.000 0.909 149 D HN 0.605 nan 8.370 nan 0.000 0.520 150 E N -0.745 119.423 120.200 -0.052 0.000 2.474 150 E HA 0.237 4.603 4.350 0.027 0.000 0.195 150 E C 1.195 177.754 176.600 -0.068 0.000 1.039 150 E CA 0.219 56.587 56.400 -0.054 0.000 0.881 150 E CB 0.718 30.384 29.700 -0.055 0.000 0.970 150 E HN 0.186 nan 8.360 nan 0.000 0.486 151 G N 1.266 110.013 108.800 -0.088 0.000 2.159 151 G HA2 -0.303 3.674 3.960 0.027 0.000 0.256 151 G HA3 -0.303 3.674 3.960 0.027 0.000 0.256 151 G C 0.850 175.698 174.900 -0.087 0.000 0.977 151 G CA 0.259 45.298 45.100 -0.101 0.000 0.652 151 G HN 0.284 nan 8.290 nan 0.000 0.531 152 L N -0.273 120.893 121.223 -0.094 0.000 2.240 152 L HA 0.297 4.653 4.340 0.027 0.000 0.211 152 L C 1.407 178.222 176.870 -0.090 0.000 1.106 152 L CA 1.394 56.178 54.840 -0.094 0.000 0.793 152 L CB 0.047 42.019 42.059 -0.144 0.000 0.927 152 L HN 0.563 nan 8.230 nan 0.000 0.446 153 V N -5.200 114.647 119.914 -0.112 0.000 2.971 153 V HA 0.396 4.532 4.120 0.027 0.000 0.309 153 V C 0.270 176.283 176.094 -0.134 0.000 1.130 153 V CA -0.924 61.315 62.300 -0.102 0.000 0.964 153 V CB 2.220 33.971 31.823 -0.119 0.000 1.029 153 V HN -0.110 nan 8.190 nan 0.000 0.427 154 K N 2.113 122.438 120.400 -0.125 0.000 2.262 154 K HA 0.564 4.901 4.320 0.027 0.000 0.200 154 K C 0.592 177.092 176.600 -0.166 0.000 1.049 154 K CA 1.360 57.541 56.287 -0.178 0.000 0.979 154 K CB 0.694 33.083 32.500 -0.184 0.000 0.773 154 K HN 1.143 nan 8.250 nan 0.000 0.474 155 A N 1.232 123.981 122.820 -0.119 0.000 2.539 155 A HA 0.700 5.036 4.320 0.027 0.000 0.296 155 A C -0.762 176.797 177.584 -0.042 0.000 1.073 155 A CA -0.895 51.097 52.037 -0.075 0.000 0.700 155 A CB 1.225 20.234 19.000 0.015 0.000 1.296 155 A HN 0.172 nan 8.150 nan 0.000 0.405 156 I N -0.977 119.579 120.570 -0.024 0.000 2.740 156 I HA 0.999 5.185 4.170 0.027 0.000 0.303 156 I C 0.197 176.429 176.117 0.191 0.000 1.044 156 I CA -0.797 60.505 61.300 0.003 0.000 1.064 156 I CB 2.279 40.125 38.000 -0.257 0.000 1.249 156 I HN 0.898 nan 8.210 nan 0.000 0.433 157 G N 3.703 112.620 108.800 0.194 0.000 2.731 157 G HA2 0.728 4.704 3.960 0.027 0.000 0.309 157 G HA3 0.728 4.704 3.960 0.027 0.000 0.309 157 G C -1.252 173.671 174.900 0.037 0.000 1.273 157 G CA -0.800 44.404 45.100 0.173 0.000 0.798 157 G HN 0.980 nan 8.290 nan 0.000 0.509 158 I N -2.957 117.489 120.570 -0.207 0.000 3.174 158 I HA 0.899 5.085 4.170 0.027 0.000 0.313 158 I C -0.953 174.984 176.117 -0.300 0.000 1.155 158 I CA -1.107 59.886 61.300 -0.512 0.000 0.977 158 I CB 2.199 39.410 38.000 -1.315 0.000 1.248 158 I HN 0.658 nan 8.210 nan 0.000 0.453 159 S N 1.921 117.510 115.700 -0.185 0.000 2.543 159 S HA 0.414 4.900 4.470 0.027 0.000 0.271 159 S C -0.366 174.256 174.600 0.038 0.000 1.148 159 S CA -0.485 57.684 58.200 -0.051 0.000 0.914 159 S CB 0.894 64.024 63.200 -0.117 0.000 1.096 159 S HN 0.934 nan 8.310 nan 0.000 0.471 160 N N 1.186 119.889 118.700 0.006 0.000 2.741 160 N HA -0.152 4.604 4.740 0.027 0.000 0.250 160 N C -1.129 174.447 175.510 0.111 0.000 1.115 160 N CA 0.904 53.937 53.050 -0.029 0.000 0.724 160 N CB -1.410 36.672 38.487 -0.675 0.000 1.090 160 N HN 0.445 nan 8.380 nan 0.000 0.558 161 F N 1.861 121.762 119.950 -0.081 0.000 2.404 161 F HA 0.260 4.801 4.527 0.024 0.000 0.345 161 F C 1.444 177.234 175.800 -0.016 0.000 1.110 161 F CA -1.200 56.757 58.000 -0.072 0.000 1.130 161 F CB 0.636 39.589 39.000 -0.078 0.000 1.129 161 F HN 0.082 nan 8.300 nan 0.000 0.500 162 N N 1.751 120.486 118.700 0.058 0.000 2.364 162 N HA 0.014 4.770 4.740 0.027 0.000 0.264 162 N C 1.281 176.799 175.510 0.013 0.000 1.263 162 N CA -0.119 52.959 53.050 0.047 0.000 0.959 162 N CB -0.145 38.324 38.487 -0.029 0.000 1.204 162 N HN 0.688 nan 8.380 nan 0.000 0.550 163 H N -0.351 118.598 119.070 -0.203 0.000 2.387 163 H HA -0.020 4.554 4.556 0.029 0.000 0.299 163 H C 1.276 176.393 175.328 -0.352 0.000 1.090 163 H CA 1.393 57.231 56.048 -0.351 0.000 1.332 163 H CB -0.040 29.283 29.762 -0.731 0.000 1.386 163 H HN 0.491 nan 8.280 nan 0.000 0.516 164 L N 0.511 121.320 121.223 -0.689 0.000 2.141 164 L HA -0.146 4.210 4.340 0.027 0.000 0.209 164 L C 2.873 179.568 176.870 -0.293 0.000 1.094 164 L CA 1.063 55.541 54.840 -0.603 0.000 0.763 164 L CB -0.269 41.523 42.059 -0.445 0.000 0.908 164 L HN 0.345 nan 8.230 nan 0.000 0.437 165 Q N -0.766 118.921 119.800 -0.188 0.000 2.137 165 Q HA -0.120 4.236 4.340 0.027 0.000 0.198 165 Q C 2.366 178.426 176.000 0.100 0.000 0.960 165 Q CA 1.065 56.824 55.803 -0.074 0.000 0.847 165 Q CB -0.070 28.550 28.738 -0.195 0.000 0.915 165 Q HN 0.313 nan 8.270 nan 0.000 0.448 166 V N 1.493 121.482 119.914 0.126 0.000 2.287 166 V HA -0.307 3.829 4.120 0.027 0.000 0.248 166 V C 2.201 178.334 176.094 0.066 0.000 1.053 166 V CA 2.246 64.620 62.300 0.123 0.000 1.027 166 V CB -0.604 31.365 31.823 0.244 0.000 0.646 166 V HN 0.431 nan 8.190 nan 0.000 0.447 167 E N -0.361 119.859 120.200 0.032 0.000 2.118 167 E HA -0.251 4.115 4.350 0.027 0.000 0.195 167 E C 2.238 178.820 176.600 -0.031 0.000 0.992 167 E CA 1.547 57.962 56.400 0.025 0.000 0.804 167 E CB -0.144 29.479 29.700 -0.128 0.000 0.741 167 E HN 0.579 nan 8.360 nan 0.000 0.458 168 M N 0.298 119.862 119.600 -0.061 0.000 2.086 168 M HA -0.183 4.313 4.480 0.027 0.000 0.261 168 M C 2.233 178.493 176.300 -0.066 0.000 1.067 168 M CA 1.169 56.436 55.300 -0.055 0.000 1.116 168 M CB -0.214 32.356 32.600 -0.050 0.000 1.348 168 M HN 0.226 nan 8.290 nan 0.000 0.407 169 I N 0.450 120.956 120.570 -0.107 0.000 2.179 169 I HA -0.256 3.931 4.170 0.027 0.000 0.242 169 I C 2.340 178.330 176.117 -0.213 0.000 1.088 169 I CA 1.595 62.739 61.300 -0.259 0.000 1.357 169 I CB -1.108 36.565 38.000 -0.545 0.000 1.051 169 I HN 0.364 nan 8.210 nan 0.000 0.409 170 L N 0.711 121.851 121.223 -0.139 0.000 2.187 170 L HA -0.194 4.162 4.340 0.027 0.000 0.213 170 L C 1.340 178.185 176.870 -0.042 0.000 1.100 170 L CA 1.137 55.929 54.840 -0.081 0.000 0.765 170 L CB -0.560 41.485 42.059 -0.024 0.000 0.904 170 L HN 0.330 nan 8.230 nan 0.000 0.437 171 N N -0.028 118.651 118.700 -0.035 0.000 2.235 171 N HA 0.017 4.773 4.740 0.027 0.000 0.209 171 N C 0.272 175.772 175.510 -0.016 0.000 1.122 171 N CA 0.132 53.171 53.050 -0.017 0.000 0.845 171 N CB 0.181 38.661 38.487 -0.012 0.000 1.004 171 N HN 0.249 nan 8.380 nan 0.000 0.499 172 K N 2.229 122.615 120.400 -0.024 0.000 2.447 172 K HA 0.107 4.443 4.320 0.027 0.000 0.281 172 K C -2.441 174.168 176.600 0.016 0.000 1.031 172 K CA -1.116 55.173 56.287 0.003 0.000 1.019 172 K CB 0.477 32.992 32.500 0.025 0.000 0.918 172 K HN -0.138 nan 8.250 nan 0.000 0.476 173 P HA -0.003 nan 4.420 nan 0.000 0.264 173 P C 0.023 177.336 177.300 0.021 0.000 1.193 173 P CA 0.824 63.933 63.100 0.015 0.000 0.763 173 P CB 0.698 32.406 31.700 0.014 0.000 0.810 174 G N 2.218 111.024 108.800 0.010 0.000 2.153 174 G HA2 -0.278 3.698 3.960 0.027 0.000 0.252 174 G HA3 -0.278 3.698 3.960 0.027 0.000 0.252 174 G C 0.028 174.933 174.900 0.008 0.000 0.994 174 G CA -0.335 44.767 45.100 0.003 0.000 0.698 174 G HN 0.598 nan 8.290 nan 0.000 0.521 175 L N 0.158 121.397 121.223 0.026 0.000 2.601 175 L HA 0.394 4.750 4.340 0.027 0.000 0.277 175 L C 1.457 178.322 176.870 -0.008 0.000 1.219 175 L CA 1.782 56.658 54.840 0.060 0.000 0.915 175 L CB 0.582 42.671 42.059 0.051 0.000 1.160 175 L HN 0.291 nan 8.230 nan 0.000 0.494 176 K N 3.457 123.826 120.400 -0.051 0.000 2.240 176 K HA 0.116 4.452 4.320 0.027 0.000 0.202 176 K C -0.620 175.679 176.600 -0.501 0.000 1.053 176 K CA 0.266 56.345 56.287 -0.346 0.000 0.973 176 K CB 0.285 32.465 32.500 -0.533 0.000 0.924 176 K HN 0.573 nan 8.250 nan 0.000 0.477 177 Y N 1.584 121.993 120.300 0.181 0.000 2.350 177 Y HA 0.349 4.915 4.550 0.025 0.000 0.338 177 Y C -0.579 175.538 175.900 0.361 0.000 0.961 177 Y CA -1.184 57.033 58.100 0.196 0.000 1.100 177 Y CB 1.519 40.048 38.460 0.115 0.000 1.179 177 Y HN -0.227 nan 8.280 nan 0.000 0.454 178 K N 4.279 124.884 120.400 0.343 0.000 2.319 178 K HA 0.220 4.556 4.320 0.027 0.000 0.265 178 K C -2.468 174.302 176.600 0.284 0.000 1.000 178 K CA -1.577 54.829 56.287 0.199 0.000 0.943 178 K CB 0.066 32.615 32.500 0.081 0.000 0.950 178 K HN 0.310 nan 8.250 nan 0.000 0.485 179 P HA -0.049 nan 4.420 nan 0.000 0.268 179 P C -0.481 176.866 177.300 0.079 0.000 1.204 179 P CA 0.193 63.350 63.100 0.095 0.000 0.768 179 P CB 0.987 32.510 31.700 -0.296 0.000 0.842 180 A N 3.170 126.059 122.820 0.116 0.000 1.975 180 A HA 0.168 4.505 4.320 0.027 0.000 0.215 180 A C 0.709 178.307 177.584 0.024 0.000 1.170 180 A CA 1.195 53.270 52.037 0.065 0.000 0.656 180 A CB -0.001 19.049 19.000 0.084 0.000 0.821 180 A HN 0.427 nan 8.150 nan 0.000 0.449 181 V N 0.003 119.928 119.914 0.018 0.000 2.888 181 V HA 0.302 4.438 4.120 0.027 0.000 0.309 181 V C -0.946 175.120 176.094 -0.047 0.000 1.114 181 V CA -0.924 61.373 62.300 -0.005 0.000 0.940 181 V CB 1.952 33.791 31.823 0.028 0.000 1.021 181 V HN 0.493 nan 8.190 nan 0.000 0.426 182 N N 2.693 121.366 118.700 -0.045 0.000 2.443 182 N HA 0.362 5.118 4.740 0.027 0.000 0.269 182 N C -0.853 174.651 175.510 -0.011 0.000 0.985 182 N CA -0.440 52.578 53.050 -0.055 0.000 0.921 182 N CB 1.530 39.996 38.487 -0.035 0.000 1.195 182 N HN 0.799 nan 8.380 nan 0.000 0.492 183 Q N 5.690 125.493 119.800 0.004 0.000 2.331 183 Q HA 0.404 4.760 4.340 0.027 0.000 0.257 183 Q C -0.764 175.293 176.000 0.095 0.000 0.957 183 Q CA -0.522 55.324 55.803 0.071 0.000 0.923 183 Q CB 0.674 29.477 28.738 0.108 0.000 1.212 183 Q HN 0.666 nan 8.270 nan 0.000 0.443 184 I N -0.355 120.200 120.570 -0.024 0.000 3.074 184 I HA 0.555 4.741 4.170 0.027 0.000 0.310 184 I C -0.668 174.966 176.117 -0.805 0.000 1.153 184 I CA -1.257 59.883 61.300 -0.268 0.000 0.993 184 I CB 2.071 39.986 38.000 -0.142 0.000 1.237 184 I HN 0.517 nan 8.210 nan 0.000 0.443 185 E N 2.206 121.645 120.200 -1.268 0.000 2.376 185 E HA 0.293 4.659 4.350 0.027 0.000 0.266 185 E C -1.493 174.788 176.600 -0.531 0.000 1.009 185 E CA -0.154 55.569 56.400 -1.129 0.000 0.902 185 E CB 1.008 30.293 29.700 -0.691 0.000 0.972 185 E HN 0.726 nan 8.360 nan 0.000 0.439 186 C N 6.913 125.997 119.300 -0.361 0.000 2.871 186 C HA 0.513 4.990 4.460 0.027 0.000 0.378 186 C C -1.504 173.393 174.990 -0.154 0.000 1.052 186 C CA -0.320 58.513 59.018 -0.308 0.000 1.250 186 C CB 0.404 28.023 27.740 -0.202 0.000 1.689 186 C HN 0.996 nan 8.230 nan 0.000 0.506 187 H N 2.365 121.512 119.070 0.128 0.000 2.917 187 H HA 0.336 4.908 4.556 0.027 0.000 0.299 187 H C -2.883 172.613 175.328 0.280 0.000 1.418 187 H CA -1.084 55.093 56.048 0.214 0.000 1.138 187 H CB 0.566 30.428 29.762 0.167 0.000 1.830 187 H HN 0.111 nan 8.280 nan 0.000 0.514 188 P HA -0.117 nan 4.420 nan 0.000 0.221 188 P C 0.602 178.149 177.300 0.412 0.000 1.145 188 P CA 1.406 64.659 63.100 0.255 0.000 0.795 188 P CB -0.091 31.589 31.700 -0.033 0.000 0.775 189 Y N -1.963 118.645 120.300 0.515 0.000 2.511 189 Y HA 0.317 4.883 4.550 0.026 0.000 0.279 189 Y C 1.034 177.195 175.900 0.435 0.000 1.157 189 Y CA -0.484 57.900 58.100 0.473 0.000 1.300 189 Y CB -0.359 38.382 38.460 0.468 0.000 1.052 189 Y HN -0.116 nan 8.280 nan 0.000 0.529 190 L N 0.371 121.808 121.223 0.356 0.000 2.457 190 L HA 0.276 4.632 4.340 0.027 0.000 0.259 190 L C 0.858 177.686 176.870 -0.071 0.000 1.377 190 L CA 0.076 54.928 54.840 0.020 0.000 0.887 190 L CB 0.290 42.212 42.059 -0.228 0.000 1.085 190 L HN 0.066 nan 8.230 nan 0.000 0.509 191 T N -2.162 112.421 114.554 0.049 0.000 3.043 191 T HA 0.019 4.385 4.350 0.027 0.000 0.263 191 T C 0.679 175.358 174.700 -0.034 0.000 1.094 191 T CA 0.415 62.545 62.100 0.049 0.000 1.127 191 T CB -0.118 68.825 68.868 0.125 0.000 0.905 191 T HN 0.521 nan 8.240 nan 0.000 0.490 192 Q N 0.243 120.017 119.800 -0.044 0.000 2.475 192 Q HA -0.232 4.124 4.340 0.027 0.000 0.280 192 Q C 0.559 176.512 176.000 -0.078 0.000 1.234 192 Q CA 0.936 56.705 55.803 -0.058 0.000 0.873 192 Q CB -1.770 26.920 28.738 -0.080 0.000 1.256 192 Q HN 0.689 nan 8.270 nan 0.000 0.475 193 E N 0.522 120.668 120.200 -0.090 0.000 2.085 193 E HA -0.195 4.171 4.350 0.027 0.000 0.194 193 E C 1.629 178.119 176.600 -0.183 0.000 0.994 193 E CA 1.826 58.156 56.400 -0.116 0.000 0.801 193 E CB 0.088 29.727 29.700 -0.100 0.000 0.743 193 E HN 0.336 nan 8.360 nan 0.000 0.453 194 K N 0.095 120.301 120.400 -0.323 0.000 2.025 194 K HA -0.083 4.253 4.320 0.027 0.000 0.207 194 K C 1.920 178.284 176.600 -0.393 0.000 1.049 194 K CA 0.647 56.544 56.287 -0.649 0.000 0.933 194 K CB -0.401 31.188 32.500 -1.518 0.000 0.714 194 K HN 0.024 nan 8.250 nan 0.000 0.438 195 L N 0.969 122.138 121.223 -0.091 0.000 2.056 195 L HA -0.018 4.338 4.340 0.027 0.000 0.207 195 L C 1.795 178.762 176.870 0.160 0.000 1.078 195 L CA 1.495 56.494 54.840 0.265 0.000 0.749 195 L CB -0.280 41.957 42.059 0.295 0.000 0.901 195 L HN 0.175 nan 8.230 nan 0.000 0.433 196 I N -0.706 119.883 120.570 0.032 0.000 2.226 196 I HA -0.309 3.878 4.170 0.027 0.000 0.245 196 I C 2.517 178.632 176.117 -0.004 0.000 1.100 196 I CA 1.452 62.751 61.300 -0.002 0.000 1.374 196 I CB -0.287 37.677 38.000 -0.060 0.000 1.057 196 I HN 0.408 nan 8.210 nan 0.000 0.413 197 Q N 0.649 120.435 119.800 -0.022 0.000 2.084 197 Q HA -0.278 4.078 4.340 0.027 0.000 0.202 197 Q C 2.131 178.148 176.000 0.028 0.000 0.978 197 Q CA 1.905 57.693 55.803 -0.026 0.000 0.844 197 Q CB -0.690 28.013 28.738 -0.058 0.000 0.898 197 Q HN 0.570 nan 8.270 nan 0.000 0.426 198 Y N -0.145 120.149 120.300 -0.010 0.000 2.114 198 Y HA -0.250 4.316 4.550 0.026 0.000 0.284 198 Y C 2.236 178.167 175.900 0.052 0.000 1.143 198 Y CA 1.850 59.986 58.100 0.061 0.000 1.135 198 Y CB -0.747 37.825 38.460 0.187 0.000 0.980 198 Y HN 0.295 nan 8.280 nan 0.000 0.499 199 C N 0.659 119.969 119.300 0.017 0.000 2.413 199 C HA -0.233 4.244 4.460 0.027 0.000 0.276 199 C C 2.631 177.534 174.990 -0.146 0.000 1.236 199 C CA 1.587 60.548 59.018 -0.095 0.000 1.735 199 C CB -1.245 26.508 27.740 0.021 0.000 2.031 199 C HN 0.642 nan 8.230 nan 0.000 0.474 200 Q N 0.919 120.663 119.800 -0.095 0.000 2.119 200 Q HA -0.154 4.202 4.340 0.027 0.000 0.201 200 Q C 2.383 178.315 176.000 -0.114 0.000 0.972 200 Q CA 1.876 57.624 55.803 -0.092 0.000 0.847 200 Q CB -0.283 28.412 28.738 -0.071 0.000 0.903 200 Q HN 0.869 nan 8.270 nan 0.000 0.433 201 S N 0.397 116.014 115.700 -0.139 0.000 2.442 201 S HA -0.077 4.409 4.470 0.027 0.000 0.236 201 S C 1.530 176.030 174.600 -0.166 0.000 1.007 201 S CA 0.785 58.904 58.200 -0.135 0.000 0.965 201 S CB 0.063 63.192 63.200 -0.118 0.000 0.773 201 S HN 0.099 nan 8.310 nan 0.000 0.504 202 K N 0.753 121.007 120.400 -0.244 0.000 2.374 202 K HA 0.312 4.648 4.320 0.027 0.000 0.196 202 K C 1.331 177.851 176.600 -0.134 0.000 1.023 202 K CA 0.519 56.676 56.287 -0.218 0.000 1.103 202 K CB -0.216 32.076 32.500 -0.345 0.000 0.848 202 K HN 0.586 nan 8.250 nan 0.000 0.528 203 G N 1.697 110.433 108.800 -0.106 0.000 2.143 203 G HA2 -0.249 3.727 3.960 0.027 0.000 0.249 203 G HA3 -0.249 3.727 3.960 0.027 0.000 0.249 203 G C 0.084 174.949 174.900 -0.059 0.000 0.981 203 G CA -0.113 44.946 45.100 -0.068 0.000 0.665 203 G HN 0.297 nan 8.290 nan 0.000 0.528 204 I N 1.357 121.881 120.570 -0.077 0.000 2.312 204 I HA 0.361 4.547 4.170 0.027 0.000 0.291 204 I C 0.823 176.908 176.117 -0.053 0.000 1.031 204 I CA -0.965 60.298 61.300 -0.062 0.000 1.293 204 I CB 1.529 39.482 38.000 -0.077 0.000 1.403 204 I HN -0.127 nan 8.210 nan 0.000 0.484 205 V N 7.629 127.520 119.914 -0.040 0.000 2.614 205 V HA 0.155 4.291 4.120 0.027 0.000 0.291 205 V C 0.313 176.387 176.094 -0.033 0.000 1.049 205 V CA -0.404 61.871 62.300 -0.041 0.000 1.038 205 V CB 1.625 33.421 31.823 -0.044 0.000 0.980 205 V HN 0.381 nan 8.190 nan 0.000 0.481 206 V N 4.134 124.026 119.914 -0.037 0.000 2.427 206 V HA 0.386 4.523 4.120 0.027 0.000 0.286 206 V C 0.308 176.390 176.094 -0.020 0.000 1.034 206 V CA -0.339 61.943 62.300 -0.029 0.000 0.893 206 V CB 1.952 33.751 31.823 -0.040 0.000 0.982 206 V HN 0.968 nan 8.190 nan 0.000 0.452 207 T N 4.302 118.862 114.554 0.009 0.000 2.771 207 T HA 0.607 4.973 4.350 0.027 0.000 0.281 207 T C 0.103 174.826 174.700 0.038 0.000 0.982 207 T CA -0.235 61.894 62.100 0.047 0.000 0.978 207 T CB 1.414 70.348 68.868 0.109 0.000 0.930 207 T HN 0.877 nan 8.240 nan 0.000 0.447 208 A N 3.865 126.702 122.820 0.029 0.000 2.269 208 A HA 0.612 4.948 4.320 0.027 0.000 0.302 208 A C -0.352 177.314 177.584 0.136 0.000 1.266 208 A CA -0.667 51.376 52.037 0.010 0.000 0.894 208 A CB -0.233 18.754 19.000 -0.020 0.000 1.147 208 A HN 0.809 nan 8.150 nan 0.000 0.537 209 Y N 1.230 121.583 120.300 0.088 0.000 2.458 209 Y HA 0.563 5.129 4.550 0.026 0.000 0.322 209 Y C 0.560 176.580 175.900 0.200 0.000 1.259 209 Y CA -1.489 56.696 58.100 0.140 0.000 1.302 209 Y CB 0.294 38.835 38.460 0.134 0.000 1.314 209 Y HN 0.773 nan 8.280 nan 0.000 0.509 210 S N 1.617 117.662 115.700 0.574 0.000 3.550 210 S HA -0.126 4.361 4.470 0.027 0.000 0.372 210 S C -1.788 173.044 174.600 0.387 0.000 0.966 210 S CA 0.672 59.158 58.200 0.477 0.000 1.229 210 S CB -1.291 62.269 63.200 0.599 0.000 0.917 210 S HN 0.846 nan 8.310 nan 0.000 0.496 211 P HA 0.008 nan 4.420 nan 0.000 0.226 211 P C 0.864 178.284 177.300 0.199 0.000 1.153 211 P CA 0.704 63.955 63.100 0.251 0.000 0.777 211 P CB 0.016 31.825 31.700 0.181 0.000 0.794 212 L N -1.652 119.665 121.223 0.157 0.000 2.667 212 L HA 0.372 4.728 4.340 0.027 0.000 0.232 212 L C 1.340 178.246 176.870 0.060 0.000 1.138 212 L CA 0.424 55.317 54.840 0.087 0.000 0.921 212 L CB -0.777 41.327 42.059 0.075 0.000 1.180 212 L HN 0.039 nan 8.230 nan 0.000 0.487 213 G N 0.130 108.981 108.800 0.085 0.000 2.160 213 G HA2 -0.338 3.638 3.960 0.027 0.000 0.251 213 G HA3 -0.338 3.638 3.960 0.027 0.000 0.251 213 G C 0.528 175.560 174.900 0.220 0.000 1.008 213 G CA 0.412 45.581 45.100 0.116 0.000 0.724 213 G HN 0.318 nan 8.290 nan 0.000 0.514 214 S N -0.534 115.272 115.700 0.176 0.000 3.524 214 S HA -0.154 4.333 4.470 0.027 0.000 0.377 214 S C 0.184 174.804 174.600 0.034 0.000 0.949 214 S CA 1.005 59.272 58.200 0.111 0.000 1.264 214 S CB -0.256 63.062 63.200 0.197 0.000 0.918 214 S HN 0.662 nan 8.310 nan 0.000 0.517 215 P HA -0.102 nan 4.420 nan 0.000 0.223 215 P C 0.721 177.969 177.300 -0.086 0.000 1.144 215 P CA 1.515 64.613 63.100 -0.005 0.000 0.783 215 P CB -0.159 31.537 31.700 -0.007 0.000 0.771 216 D N -0.680 119.621 120.400 -0.165 0.000 2.342 216 D HA -0.025 4.632 4.640 0.027 0.000 0.221 216 D C 0.601 176.658 176.300 -0.405 0.000 1.101 216 D CA -0.346 53.504 54.000 -0.249 0.000 0.837 216 D CB -0.600 40.047 40.800 -0.256 0.000 0.938 216 D HN 0.244 nan 8.370 nan 0.000 0.508 217 R N 0.597 120.833 120.500 -0.439 0.000 2.623 217 R HA 0.195 4.551 4.340 0.027 0.000 0.271 217 R C -1.803 174.045 176.300 -0.753 0.000 1.043 217 R CA -0.932 54.712 56.100 -0.759 0.000 1.083 217 R CB -0.197 29.618 30.300 -0.809 0.000 0.974 217 R HN -0.185 nan 8.270 nan 0.000 0.436 218 P HA -0.100 nan 4.420 nan 0.000 0.222 218 P C 0.061 177.263 177.300 -0.164 0.000 1.147 218 P CA 0.997 63.872 63.100 -0.375 0.000 0.790 218 P CB -0.048 31.561 31.700 -0.152 0.000 0.780 219 W N -1.598 119.753 121.300 0.085 0.000 3.239 219 W HA 0.689 5.366 4.660 0.028 0.000 0.368 219 W C 0.123 176.707 176.519 0.107 0.000 1.154 219 W CA -0.997 56.401 57.345 0.089 0.000 1.860 219 W CB -1.304 28.216 29.460 0.101 0.000 1.094 219 W HN -0.172 nan 8.180 nan 0.000 0.643 220 A N 2.006 124.849 122.820 0.038 0.000 2.520 220 A HA 0.389 4.725 4.320 0.027 0.000 0.235 220 A C 0.001 177.681 177.584 0.160 0.000 1.065 220 A CA 0.288 52.403 52.037 0.129 0.000 0.764 220 A CB 0.224 19.241 19.000 0.029 0.000 1.002 220 A HN 0.342 nan 8.150 nan 0.000 0.502 221 K N 1.666 122.177 120.400 0.185 0.000 2.426 221 K HA 0.491 4.827 4.320 0.027 0.000 0.251 221 K C -1.998 174.659 176.600 0.095 0.000 0.941 221 K CA -1.835 54.536 56.287 0.139 0.000 0.808 221 K CB 2.311 34.912 32.500 0.169 0.000 1.265 221 K HN 0.348 nan 8.250 nan 0.000 0.432 222 P HA -0.170 nan 4.420 nan 0.000 0.216 222 P C -0.282 177.025 177.300 0.012 0.000 1.150 222 P CA 1.405 64.522 63.100 0.029 0.000 0.837 222 P CB 0.287 32.000 31.700 0.022 0.000 0.786 223 E N -0.120 120.093 120.200 0.022 0.000 2.485 223 E HA 0.049 4.415 4.350 0.027 0.000 0.194 223 E C 0.069 176.650 176.600 -0.032 0.000 1.098 223 E CA 0.191 56.589 56.400 -0.004 0.000 0.878 223 E CB -0.785 28.923 29.700 0.013 0.000 0.939 223 E HN 0.303 nan 8.360 nan 0.000 0.503 224 D N 2.216 122.604 120.400 -0.020 0.000 2.255 224 D HA 0.138 4.794 4.640 0.027 0.000 0.249 224 D C -2.002 174.132 176.300 -0.276 0.000 1.078 224 D CA -2.068 51.883 54.000 -0.081 0.000 0.896 224 D CB 0.578 41.445 40.800 0.112 0.000 1.194 224 D HN -0.026 nan 8.370 nan 0.000 0.429 225 P HA 0.018 nan 4.420 nan 0.000 0.268 225 P C -0.622 176.464 177.300 -0.356 0.000 1.208 225 P CA -0.214 62.522 63.100 -0.607 0.000 0.777 225 P CB 0.602 31.621 31.700 -1.135 0.000 0.875 226 S N 1.892 117.539 115.700 -0.088 0.000 2.774 226 S HA 0.264 4.750 4.470 0.027 0.000 0.297 226 S C 1.081 175.701 174.600 0.034 0.000 1.143 226 S CA -0.759 57.429 58.200 -0.020 0.000 1.090 226 S CB -0.070 63.110 63.200 -0.034 0.000 1.019 226 S HN 0.301 nan 8.310 nan 0.000 0.482 227 L N 3.706 124.899 121.223 -0.049 0.000 2.012 227 L HA -0.097 4.260 4.340 0.027 0.000 0.210 227 L C 1.857 178.669 176.870 -0.097 0.000 1.073 227 L CA 0.997 55.711 54.840 -0.211 0.000 0.748 227 L CB -0.357 41.513 42.059 -0.314 0.000 0.891 227 L HN 0.548 nan 8.230 nan 0.000 0.431 228 L N -0.443 120.748 121.223 -0.054 0.000 2.265 228 L HA -0.162 4.194 4.340 0.027 0.000 0.215 228 L C 2.213 179.066 176.870 -0.029 0.000 1.117 228 L CA 1.612 56.433 54.840 -0.031 0.000 0.782 228 L CB -0.731 41.319 42.059 -0.015 0.000 0.914 228 L HN 0.312 nan 8.230 nan 0.000 0.441 229 E N -1.374 118.809 120.200 -0.029 0.000 2.498 229 E HA 0.040 4.406 4.350 0.027 0.000 0.203 229 E C 0.134 176.714 176.600 -0.034 0.000 1.013 229 E CA -0.128 56.255 56.400 -0.029 0.000 0.927 229 E CB 0.148 29.831 29.700 -0.028 0.000 1.012 229 E HN 0.307 nan 8.360 nan 0.000 0.482 230 D N 2.797 123.175 120.400 -0.036 0.000 2.346 230 D HA 0.008 4.665 4.640 0.027 0.000 0.260 230 D C -1.450 174.811 176.300 -0.064 0.000 1.252 230 D CA -1.871 52.097 54.000 -0.052 0.000 0.895 230 D CB 1.472 42.245 40.800 -0.045 0.000 1.097 230 D HN -0.099 nan 8.370 nan 0.000 0.489 231 P HA -0.095 nan 4.420 nan 0.000 0.222 231 P C 1.097 178.369 177.300 -0.046 0.000 1.147 231 P CA 0.747 63.818 63.100 -0.049 0.000 0.790 231 P CB 0.392 32.064 31.700 -0.047 0.000 0.780 232 R N -0.403 120.046 120.500 -0.084 0.000 2.092 232 R HA 0.007 4.363 4.340 0.027 0.000 0.231 232 R C 2.482 178.801 176.300 0.033 0.000 1.119 232 R CA 1.119 57.190 56.100 -0.049 0.000 0.970 232 R CB -0.680 29.502 30.300 -0.196 0.000 0.864 232 R HN 0.252 nan 8.270 nan 0.000 0.440 233 I N 0.716 121.288 120.570 0.002 0.000 2.333 233 I HA -0.186 4.000 4.170 0.027 0.000 0.246 233 I C 1.882 178.013 176.117 0.023 0.000 1.106 233 I CA 1.110 62.435 61.300 0.042 0.000 1.411 233 I CB -0.221 37.780 38.000 0.001 0.000 1.082 233 I HN 0.078 nan 8.210 nan 0.000 0.420 234 K N 1.343 121.743 120.400 -0.001 0.000 2.103 234 K HA -0.171 4.165 4.320 0.027 0.000 0.207 234 K C 2.252 178.859 176.600 0.011 0.000 1.048 234 K CA 1.611 57.897 56.287 -0.001 0.000 0.930 234 K CB -0.279 32.213 32.500 -0.013 0.000 0.716 234 K HN 0.322 nan 8.250 nan 0.000 0.444 235 A N 1.329 124.159 122.820 0.017 0.000 1.898 235 A HA -0.121 4.215 4.320 0.027 0.000 0.216 235 A C 2.105 179.714 177.584 0.042 0.000 1.181 235 A CA 1.176 53.226 52.037 0.022 0.000 0.620 235 A CB -0.515 18.497 19.000 0.021 0.000 0.819 235 A HN 0.172 nan 8.150 nan 0.000 0.442 236 I N -0.196 120.419 120.570 0.075 0.000 2.226 236 I HA -0.283 3.903 4.170 0.027 0.000 0.245 236 I C 2.959 179.186 176.117 0.183 0.000 1.100 236 I CA 1.027 62.408 61.300 0.135 0.000 1.374 236 I CB -0.369 37.715 38.000 0.140 0.000 1.057 236 I HN 0.362 nan 8.210 nan 0.000 0.413 237 A N 0.848 123.728 122.820 0.102 0.000 1.902 237 A HA -0.168 4.168 4.320 0.027 0.000 0.217 237 A C 2.558 180.163 177.584 0.034 0.000 1.181 237 A CA 1.887 53.961 52.037 0.061 0.000 0.623 237 A CB -0.808 18.197 19.000 0.007 0.000 0.818 237 A HN 0.433 nan 8.150 nan 0.000 0.443 238 A N -0.165 122.665 122.820 0.017 0.000 1.933 238 A HA -0.172 4.165 4.320 0.027 0.000 0.218 238 A C 2.115 179.687 177.584 -0.020 0.000 1.175 238 A CA 2.012 54.044 52.037 -0.008 0.000 0.628 238 A CB -0.474 18.519 19.000 -0.011 0.000 0.814 238 A HN 0.580 nan 8.150 nan 0.000 0.444 239 K N -1.110 119.275 120.400 -0.024 0.000 2.103 239 K HA -0.208 4.128 4.320 0.027 0.000 0.207 239 K C 1.430 177.921 176.600 -0.181 0.000 1.048 239 K CA 1.650 57.870 56.287 -0.112 0.000 0.930 239 K CB -0.251 32.158 32.500 -0.152 0.000 0.716 239 K HN 0.659 nan 8.250 nan 0.000 0.444 240 H N 0.089 119.146 119.070 -0.023 0.000 2.539 240 H HA 0.113 4.686 4.556 0.027 0.000 0.269 240 H C -0.223 175.028 175.328 -0.129 0.000 0.980 240 H CA 0.657 56.678 56.048 -0.044 0.000 1.152 240 H CB 0.065 29.816 29.762 -0.018 0.000 1.407 240 H HN 0.375 nan 8.280 nan 0.000 0.564 241 N N 0.970 119.655 118.700 -0.026 0.000 2.754 241 N HA -0.148 4.608 4.740 0.027 0.000 0.248 241 N C -0.587 174.843 175.510 -0.133 0.000 1.093 241 N CA 0.424 53.435 53.050 -0.064 0.000 0.699 241 N CB -0.238 38.220 38.487 -0.048 0.000 1.016 241 N HN 0.175 nan 8.380 nan 0.000 0.552 242 K N -0.037 120.258 120.400 -0.174 0.000 2.395 242 K HA 0.514 4.850 4.320 0.027 0.000 0.245 242 K C 0.520 177.033 176.600 -0.145 0.000 1.017 242 K CA -0.448 55.679 56.287 -0.267 0.000 0.852 242 K CB 1.230 33.360 32.500 -0.617 0.000 1.311 242 K HN 0.164 nan 8.250 nan 0.000 0.452 243 T N -2.084 112.401 114.554 -0.116 0.000 2.849 243 T HA 0.119 4.485 4.350 0.027 0.000 0.284 243 T C 1.248 175.925 174.700 -0.038 0.000 1.004 243 T CA -0.152 61.914 62.100 -0.056 0.000 1.021 243 T CB 0.631 69.481 68.868 -0.030 0.000 1.013 243 T HN 0.442 nan 8.240 nan 0.000 0.527 244 T N 1.528 116.072 114.554 -0.017 0.000 2.720 244 T HA -0.080 4.286 4.350 0.027 0.000 0.268 244 T C 2.402 177.109 174.700 0.012 0.000 1.037 244 T CA 1.515 63.613 62.100 -0.003 0.000 1.144 244 T CB -0.892 67.971 68.868 -0.009 0.000 0.864 244 T HN 0.818 nan 8.240 nan 0.000 0.444 245 A N 1.188 124.017 122.820 0.015 0.000 1.940 245 A HA -0.196 4.140 4.320 0.027 0.000 0.219 245 A C 2.277 179.894 177.584 0.055 0.000 1.176 245 A CA 1.668 53.727 52.037 0.036 0.000 0.631 245 A CB -0.631 18.393 19.000 0.040 0.000 0.814 245 A HN 0.553 nan 8.150 nan 0.000 0.446 246 Q N -0.841 118.984 119.800 0.043 0.000 2.123 246 Q HA -0.061 4.295 4.340 0.027 0.000 0.199 246 Q C 2.119 178.225 176.000 0.178 0.000 0.966 246 Q CA 1.405 57.250 55.803 0.069 0.000 0.845 246 Q CB -0.197 28.522 28.738 -0.033 0.000 0.907 246 Q HN 0.487 nan 8.270 nan 0.000 0.439 247 V N 0.974 120.966 119.914 0.130 0.000 2.358 247 V HA -0.233 3.904 4.120 0.027 0.000 0.246 247 V C 2.077 178.256 176.094 0.142 0.000 1.047 247 V CA 1.406 63.819 62.300 0.187 0.000 1.035 247 V CB -0.367 31.517 31.823 0.101 0.000 0.658 247 V HN 0.357 nan 8.190 nan 0.000 0.452 248 L N -0.832 120.454 121.223 0.104 0.000 2.191 248 L HA -0.140 4.217 4.340 0.027 0.000 0.212 248 L C 2.198 179.164 176.870 0.161 0.000 1.103 248 L CA 1.450 56.370 54.840 0.132 0.000 0.769 248 L CB -0.374 41.736 42.059 0.085 0.000 0.908 248 L HN 0.296 nan 8.230 nan 0.000 0.438 249 I N -0.953 119.682 120.570 0.108 0.000 2.480 249 I HA -0.163 4.023 4.170 0.027 0.000 0.251 249 I C 2.674 178.784 176.117 -0.011 0.000 1.124 249 I CA 0.431 61.763 61.300 0.054 0.000 1.444 249 I CB -0.066 37.953 38.000 0.032 0.000 1.098 249 I HN 0.123 nan 8.210 nan 0.000 0.428 250 R N 1.099 121.595 120.500 -0.006 0.000 2.092 250 R HA -0.198 4.158 4.340 0.027 0.000 0.231 250 R C 2.163 178.413 176.300 -0.084 0.000 1.119 250 R CA 1.444 57.452 56.100 -0.154 0.000 0.970 250 R CB -0.770 29.356 30.300 -0.290 0.000 0.864 250 R HN 0.242 nan 8.270 nan 0.000 0.440 251 F N 2.422 122.301 119.950 -0.118 0.000 2.043 251 F HA -0.108 4.436 4.527 0.027 0.000 0.297 251 F C -1.015 174.728 175.800 -0.094 0.000 1.121 251 F CA 1.419 59.361 58.000 -0.097 0.000 1.199 251 F CB -1.190 37.783 39.000 -0.046 0.000 0.968 251 F HN 0.095 nan 8.300 nan 0.000 0.478 252 P HA -0.172 nan 4.420 nan 0.000 0.219 252 P C 2.010 179.160 177.300 -0.249 0.000 1.150 252 P CA 1.920 64.792 63.100 -0.379 0.000 0.814 252 P CB -0.399 31.172 31.700 -0.214 0.000 0.787 253 M N -0.485 118.998 119.600 -0.194 0.000 2.144 253 M HA -0.201 4.295 4.480 0.027 0.000 0.260 253 M C 2.161 178.351 176.300 -0.184 0.000 1.067 253 M CA 1.883 57.070 55.300 -0.188 0.000 1.095 253 M CB -0.918 31.533 32.600 -0.248 0.000 1.365 253 M HN 0.000 nan 8.290 nan 0.000 0.406 254 Q N -0.354 119.326 119.800 -0.199 0.000 2.444 254 Q HA 0.012 4.368 4.340 0.027 0.000 0.206 254 Q C 1.023 176.926 176.000 -0.162 0.000 0.948 254 Q CA 0.350 56.053 55.803 -0.167 0.000 0.946 254 Q CB 0.226 28.875 28.738 -0.149 0.000 1.027 254 Q HN 0.507 nan 8.270 nan 0.000 0.513 255 R N 0.234 120.608 120.500 -0.211 0.000 2.427 255 R HA 0.138 4.494 4.340 0.027 0.000 0.262 255 R C -0.362 175.846 176.300 -0.153 0.000 0.943 255 R CA -0.045 55.935 56.100 -0.201 0.000 1.081 255 R CB 0.007 30.130 30.300 -0.295 0.000 1.166 255 R HN 0.275 nan 8.270 nan 0.000 0.534 256 N N 0.708 119.328 118.700 -0.133 0.000 2.735 256 N HA -0.177 4.579 4.740 0.027 0.000 0.248 256 N C -0.968 174.481 175.510 -0.101 0.000 1.083 256 N CA 0.250 53.238 53.050 -0.103 0.000 0.703 256 N CB -1.039 37.397 38.487 -0.085 0.000 1.005 256 N HN 0.204 nan 8.380 nan 0.000 0.550 257 L N -0.446 120.706 121.223 -0.118 0.000 2.352 257 L HA 0.655 5.011 4.340 0.027 0.000 0.269 257 L C 0.775 177.604 176.870 -0.068 0.000 1.034 257 L CA -1.289 53.493 54.840 -0.096 0.000 0.806 257 L CB 1.097 43.083 42.059 -0.123 0.000 1.244 257 L HN -0.184 nan 8.230 nan 0.000 0.447 258 V N 1.727 121.622 119.914 -0.031 0.000 2.686 258 V HA 0.397 4.533 4.120 0.027 0.000 0.295 258 V C -0.034 176.084 176.094 0.040 0.000 1.057 258 V CA -0.377 61.934 62.300 0.018 0.000 1.012 258 V CB 2.014 33.866 31.823 0.049 0.000 1.006 258 V HN 0.478 nan 8.190 nan 0.000 0.477 259 V N 5.999 125.949 119.914 0.061 0.000 2.841 259 V HA 0.629 4.765 4.120 0.027 0.000 0.310 259 V C -0.642 175.502 176.094 0.084 0.000 1.090 259 V CA -0.579 61.760 62.300 0.065 0.000 0.930 259 V CB 2.112 33.950 31.823 0.025 0.000 1.014 259 V HN 0.796 nan 8.190 nan 0.000 0.425 260 I N 3.953 124.588 120.570 0.109 0.000 2.925 260 I HA 0.543 4.730 4.170 0.027 0.000 0.296 260 I C -2.630 173.570 176.117 0.138 0.000 1.413 260 I CA -1.787 59.567 61.300 0.089 0.000 0.932 260 I CB 1.319 39.356 38.000 0.062 0.000 1.873 260 I HN 0.365 nan 8.210 nan 0.000 0.619 261 P HA 0.011 nan 4.420 nan 0.000 0.268 261 P C -0.596 176.780 177.300 0.126 0.000 1.204 261 P CA 0.096 63.286 63.100 0.150 0.000 0.768 261 P CB 1.146 32.940 31.700 0.157 0.000 0.842 262 K N 2.140 122.597 120.400 0.096 0.000 2.156 262 K HA 0.450 4.786 4.320 0.027 0.000 0.271 262 K C -0.835 175.774 176.600 0.014 0.000 0.995 262 K CA -0.315 55.997 56.287 0.043 0.000 0.890 262 K CB 0.838 33.353 32.500 0.025 0.000 1.073 262 K HN 0.476 nan 8.250 nan 0.000 0.454 263 S N 2.211 117.902 115.700 -0.016 0.000 2.537 263 S HA 0.338 4.824 4.470 0.027 0.000 0.270 263 S C -0.178 174.390 174.600 -0.054 0.000 1.142 263 S CA -0.574 57.610 58.200 -0.028 0.000 0.870 263 S CB 1.215 64.416 63.200 0.001 0.000 1.112 263 S HN 0.405 nan 8.310 nan 0.000 0.466 264 V N 0.815 120.697 119.914 -0.053 0.000 3.427 264 V HA 0.438 4.574 4.120 0.027 0.000 0.305 264 V C 0.328 176.398 176.094 -0.040 0.000 1.412 264 V CA -0.024 62.244 62.300 -0.053 0.000 1.086 264 V CB -0.032 31.759 31.823 -0.055 0.000 0.964 264 V HN 0.701 nan 8.190 nan 0.000 0.439 265 T N 3.405 117.941 114.554 -0.029 0.000 2.733 265 T HA 0.372 4.738 4.350 0.027 0.000 0.294 265 T C -1.737 172.958 174.700 -0.007 0.000 0.956 265 T CA -0.749 61.341 62.100 -0.017 0.000 0.987 265 T CB 1.660 70.522 68.868 -0.010 0.000 0.920 265 T HN 0.167 nan 8.240 nan 0.000 0.470 266 P HA -0.146 nan 4.420 nan 0.000 0.216 266 P C 1.211 178.525 177.300 0.024 0.000 1.153 266 P CA 1.106 64.207 63.100 0.001 0.000 0.858 266 P CB 0.246 31.945 31.700 -0.001 0.000 0.789 267 E N -0.686 119.528 120.200 0.023 0.000 2.110 267 E HA -0.161 4.205 4.350 0.027 0.000 0.193 267 E C 2.051 178.683 176.600 0.053 0.000 0.988 267 E CA 1.166 57.587 56.400 0.035 0.000 0.804 267 E CB -0.542 29.172 29.700 0.023 0.000 0.745 267 E HN 0.267 nan 8.360 nan 0.000 0.458 268 R N 0.058 120.586 120.500 0.047 0.000 2.093 268 R HA 0.106 4.462 4.340 0.027 0.000 0.224 268 R C 2.359 178.725 176.300 0.109 0.000 1.101 268 R CA 0.761 56.899 56.100 0.064 0.000 0.979 268 R CB -0.266 30.059 30.300 0.042 0.000 0.877 268 R HN 0.167 nan 8.270 nan 0.000 0.441 269 I N 0.976 121.600 120.570 0.091 0.000 2.151 269 I HA -0.322 3.865 4.170 0.027 0.000 0.243 269 I C 2.609 178.906 176.117 0.299 0.000 1.080 269 I CA 1.553 62.935 61.300 0.137 0.000 1.339 269 I CB -0.427 37.566 38.000 -0.012 0.000 1.039 269 I HN 0.198 nan 8.210 nan 0.000 0.409 270 A N 0.236 123.178 122.820 0.203 0.000 1.873 270 A HA -0.266 4.071 4.320 0.027 0.000 0.215 270 A C 2.340 180.062 177.584 0.231 0.000 1.186 270 A CA 1.896 54.066 52.037 0.222 0.000 0.616 270 A CB -0.704 18.375 19.000 0.133 0.000 0.823 270 A HN 0.531 nan 8.150 nan 0.000 0.442 271 E N 0.061 120.359 120.200 0.164 0.000 2.085 271 E HA -0.259 4.107 4.350 0.027 0.000 0.194 271 E C 1.427 178.116 176.600 0.149 0.000 0.994 271 E CA 1.558 58.034 56.400 0.127 0.000 0.801 271 E CB -0.207 29.543 29.700 0.082 0.000 0.743 271 E HN 0.538 nan 8.360 nan 0.000 0.453 272 N N -0.285 118.535 118.700 0.199 0.000 2.453 272 N HA -0.117 4.639 4.740 0.027 0.000 0.183 272 N C 1.163 176.793 175.510 0.200 0.000 1.041 272 N CA 0.612 53.783 53.050 0.202 0.000 0.900 272 N CB -0.278 38.365 38.487 0.261 0.000 0.961 272 N HN 0.225 nan 8.380 nan 0.000 0.443 273 F N 1.301 121.292 119.950 0.069 0.000 2.664 273 F HA 0.157 4.700 4.527 0.026 0.000 0.296 273 F C 0.688 176.550 175.800 0.102 0.000 1.125 273 F CA 0.372 58.351 58.000 -0.035 0.000 1.444 273 F CB 0.285 39.196 39.000 -0.149 0.000 1.114 273 F HN -0.209 nan 8.300 nan 0.000 0.576 274 K N 1.195 121.673 120.400 0.129 0.000 2.751 274 K HA 0.167 4.503 4.320 0.027 0.000 0.252 274 K C 0.390 177.028 176.600 0.064 0.000 1.277 274 K CA 0.143 56.494 56.287 0.107 0.000 1.226 274 K CB 0.029 32.597 32.500 0.113 0.000 1.658 274 K HN 0.185 nan 8.250 nan 0.000 0.303 275 V N -2.970 116.911 119.914 -0.055 0.000 3.252 275 V HA 0.216 4.352 4.120 0.027 0.000 0.320 275 V C 0.471 176.332 176.094 -0.388 0.000 1.459 275 V CA -0.216 62.023 62.300 -0.102 0.000 1.095 275 V CB -0.625 31.032 31.823 -0.276 0.000 0.997 275 V HN 0.254 nan 8.190 nan 0.000 0.469 276 F N 2.230 122.137 119.950 -0.072 0.000 2.695 276 F HA 0.342 4.885 4.527 0.027 0.000 0.303 276 F C 1.462 177.243 175.800 -0.031 0.000 1.091 276 F CA 0.227 58.159 58.000 -0.113 0.000 1.300 276 F CB 0.542 39.439 39.000 -0.171 0.000 1.071 276 F HN 0.375 nan 8.300 nan 0.000 0.578 277 D N -0.215 120.302 120.400 0.197 0.000 2.462 277 D HA 0.106 4.762 4.640 0.027 0.000 0.221 277 D C -0.068 176.384 176.300 0.253 0.000 1.173 277 D CA -0.037 54.075 54.000 0.186 0.000 0.831 277 D CB -0.538 40.360 40.800 0.164 0.000 1.001 277 D HN 0.187 nan 8.370 nan 0.000 0.499 278 F N -0.988 118.944 119.950 -0.029 0.000 2.686 278 F HA 0.723 5.266 4.527 0.027 0.000 0.311 278 F C -1.640 174.113 175.800 -0.079 0.000 1.128 278 F CA -1.455 56.525 58.000 -0.034 0.000 0.946 278 F CB 1.442 40.420 39.000 -0.036 0.000 1.336 278 F HN -0.173 nan 8.300 nan 0.000 0.457 279 E N 2.372 122.430 120.200 -0.237 0.000 2.256 279 E HA 0.538 4.904 4.350 0.027 0.000 0.268 279 E C -1.799 174.635 176.600 -0.277 0.000 0.877 279 E CA -0.829 55.367 56.400 -0.341 0.000 0.757 279 E CB 1.937 31.564 29.700 -0.123 0.000 1.183 279 E HN 0.857 nan 8.360 nan 0.000 0.418 280 L N 3.422 124.426 121.223 -0.365 0.000 2.380 280 L HA 0.220 4.576 4.340 0.027 0.000 0.273 280 L C 0.727 177.585 176.870 -0.021 0.000 1.138 280 L CA -0.373 54.358 54.840 -0.182 0.000 0.832 280 L CB 0.994 42.968 42.059 -0.142 0.000 1.124 280 L HN 0.626 nan 8.230 nan 0.000 0.454 281 S N 0.939 116.692 115.700 0.088 0.000 2.596 281 S HA 0.006 4.492 4.470 0.027 0.000 0.260 281 S C 1.246 175.864 174.600 0.029 0.000 1.336 281 S CA -0.092 58.145 58.200 0.061 0.000 0.993 281 S CB 1.357 64.607 63.200 0.083 0.000 0.923 281 S HN 0.668 nan 8.310 nan 0.000 0.567 282 S N -0.125 115.585 115.700 0.016 0.000 2.383 282 S HA -0.226 4.260 4.470 0.027 0.000 0.229 282 S C 1.970 176.576 174.600 0.009 0.000 1.030 282 S CA 1.775 59.980 58.200 0.008 0.000 1.002 282 S CB -0.748 62.453 63.200 0.001 0.000 0.829 282 S HN 0.808 nan 8.310 nan 0.000 0.467 283 Q N 0.275 120.083 119.800 0.013 0.000 2.050 283 Q HA -0.158 4.198 4.340 0.027 0.000 0.202 283 Q C 1.554 177.554 176.000 -0.001 0.000 0.980 283 Q CA 1.950 57.757 55.803 0.006 0.000 0.840 283 Q CB -0.262 28.484 28.738 0.014 0.000 0.898 283 Q HN 0.503 nan 8.270 nan 0.000 0.424 284 D N -0.035 120.381 120.400 0.027 0.000 2.133 284 D HA -0.208 4.449 4.640 0.027 0.000 0.195 284 D C 1.916 178.193 176.300 -0.039 0.000 0.997 284 D CA 1.316 55.327 54.000 0.018 0.000 0.840 284 D CB -0.121 40.733 40.800 0.089 0.000 0.947 284 D HN 0.353 nan 8.370 nan 0.000 0.452 285 M N 0.295 119.901 119.600 0.010 0.000 2.086 285 M HA -0.094 4.402 4.480 0.027 0.000 0.261 285 M C 2.276 178.592 176.300 0.027 0.000 1.067 285 M CA 1.164 56.507 55.300 0.072 0.000 1.116 285 M CB -1.290 31.372 32.600 0.103 0.000 1.348 285 M HN -0.050 nan 8.290 nan 0.000 0.407 286 T N 0.595 115.141 114.554 -0.013 0.000 2.788 286 T HA -0.102 4.264 4.350 0.027 0.000 0.268 286 T C 1.834 176.456 174.700 -0.130 0.000 1.044 286 T CA 1.829 63.904 62.100 -0.041 0.000 1.139 286 T CB -0.277 68.574 68.868 -0.028 0.000 0.867 286 T HN 0.410 nan 8.240 nan 0.000 0.454 287 T N 2.410 116.860 114.554 -0.174 0.000 2.708 287 T HA 0.017 4.383 4.350 0.027 0.000 0.266 287 T C 1.964 176.218 174.700 -0.743 0.000 1.037 287 T CA 0.941 62.847 62.100 -0.323 0.000 1.146 287 T CB -0.454 68.302 68.868 -0.188 0.000 0.865 287 T HN 0.254 nan 8.240 nan 0.000 0.435 288 L N 0.376 121.221 121.223 -0.629 0.000 2.083 288 L HA -0.028 4.328 4.340 0.027 0.000 0.209 288 L C 2.439 178.935 176.870 -0.624 0.000 1.083 288 L CA 1.008 55.322 54.840 -0.877 0.000 0.752 288 L CB -0.574 40.820 42.059 -1.107 0.000 0.899 288 L HN 0.240 nan 8.230 nan 0.000 0.433 289 L N -0.427 120.645 121.223 -0.251 0.000 2.191 289 L HA -0.187 4.169 4.340 0.027 0.000 0.212 289 L C 2.748 179.583 176.870 -0.060 0.000 1.103 289 L CA 1.386 56.232 54.840 0.010 0.000 0.769 289 L CB -0.514 41.595 42.059 0.083 0.000 0.908 289 L HN 0.409 nan 8.230 nan 0.000 0.438 290 S N -1.351 114.224 115.700 -0.208 0.000 2.515 290 S HA -0.146 4.340 4.470 0.027 0.000 0.231 290 S C 1.611 176.271 174.600 0.100 0.000 0.987 290 S CA 0.401 58.553 58.200 -0.079 0.000 0.936 290 S CB -0.449 62.695 63.200 -0.094 0.000 0.766 290 S HN 0.380 nan 8.310 nan 0.000 0.528 291 Y N 2.110 122.461 120.300 0.086 0.000 2.578 291 Y HA 0.349 4.915 4.550 0.027 0.000 0.297 291 Y C 1.010 177.054 175.900 0.239 0.000 1.176 291 Y CA -1.507 56.689 58.100 0.161 0.000 1.315 291 Y CB -1.719 36.864 38.460 0.205 0.000 1.031 291 Y HN 0.323 nan 8.280 nan 0.000 0.524 292 N N 2.228 121.112 118.700 0.308 0.000 2.356 292 N HA -0.065 4.691 4.740 0.027 0.000 0.252 292 N C 0.825 176.471 175.510 0.226 0.000 1.241 292 N CA 0.332 53.548 53.050 0.277 0.000 0.861 292 N CB 0.372 38.965 38.487 0.176 0.000 1.075 292 N HN 0.442 nan 8.380 nan 0.000 0.461 293 R N 1.140 121.787 120.500 0.245 0.000 2.544 293 R HA 0.267 4.623 4.340 0.027 0.000 0.426 293 R C -0.491 175.933 176.300 0.206 0.000 0.943 293 R CA -0.568 55.634 56.100 0.170 0.000 1.162 293 R CB -0.547 29.803 30.300 0.083 0.000 1.588 293 R HN 0.405 nan 8.270 nan 0.000 0.563 294 N N 0.791 119.621 118.700 0.218 0.000 2.727 294 N HA -0.220 4.536 4.740 0.027 0.000 0.249 294 N C -1.358 174.297 175.510 0.241 0.000 1.048 294 N CA 1.440 54.598 53.050 0.179 0.000 0.714 294 N CB -1.082 37.479 38.487 0.123 0.000 0.959 294 N HN 0.562 nan 8.380 nan 0.000 0.544 295 W N 1.603 123.002 121.300 0.165 0.000 2.332 295 W HA 0.354 5.032 4.660 0.029 0.000 0.306 295 W C 0.143 176.820 176.519 0.263 0.000 1.149 295 W CA -0.653 56.810 57.345 0.196 0.000 1.271 295 W CB 0.610 30.194 29.460 0.206 0.000 1.243 295 W HN -0.042 nan 8.180 nan 0.000 0.459 296 R N 5.163 125.414 120.500 -0.415 0.000 2.338 296 R HA 0.254 4.610 4.340 0.027 0.000 0.317 296 R C 0.664 176.566 176.300 -0.663 0.000 0.968 296 R CA -0.552 55.295 56.100 -0.422 0.000 0.849 296 R CB 1.861 32.006 30.300 -0.259 0.000 1.128 296 R HN 0.520 nan 8.270 nan 0.000 0.448 297 V N 1.503 121.156 119.914 -0.436 0.000 2.358 297 V HA -0.181 3.955 4.120 0.027 0.000 0.246 297 V C 0.716 177.059 176.094 0.415 0.000 1.047 297 V CA 1.373 63.665 62.300 -0.014 0.000 1.035 297 V CB 0.113 32.085 31.823 0.250 0.000 0.658 297 V HN 0.766 nan 8.190 nan 0.000 0.452 298 C N 0.748 120.269 119.300 0.368 0.000 2.317 298 C HA 0.715 5.191 4.460 0.027 0.000 0.306 298 C C 1.259 176.502 174.990 0.421 0.000 1.087 298 C CA -0.387 58.927 59.018 0.493 0.000 1.529 298 C CB -0.137 28.025 27.740 0.704 0.000 1.880 298 C HN 0.508 nan 8.230 nan 0.000 0.417 299 A N 2.165 125.118 122.820 0.222 0.000 2.343 299 A HA 0.370 4.706 4.320 0.027 0.000 0.223 299 A C 1.014 178.824 177.584 0.376 0.000 1.214 299 A CA -0.040 52.191 52.037 0.324 0.000 0.900 299 A CB -0.153 18.931 19.000 0.140 0.000 0.942 299 A HN 0.984 nan 8.150 nan 0.000 0.507 300 L N -0.983 120.310 121.223 0.117 0.000 3.762 300 L HA -0.258 4.098 4.340 0.027 0.000 0.460 300 L C 1.193 178.074 176.870 0.019 0.000 1.255 300 L CA 0.894 55.691 54.840 -0.072 0.000 0.783 300 L CB -1.667 40.151 42.059 -0.403 0.000 1.600 300 L HN 0.620 nan 8.230 nan 0.000 0.862 301 M N -0.413 119.133 119.600 -0.089 0.000 2.106 301 M HA -0.243 4.253 4.480 0.027 0.000 0.259 301 M C 2.047 178.263 176.300 -0.139 0.000 1.068 301 M CA 2.359 57.595 55.300 -0.107 0.000 1.100 301 M CB -0.026 32.473 32.600 -0.167 0.000 1.351 301 M HN 0.856 nan 8.290 nan 0.000 0.404 302 S N -1.649 113.963 115.700 -0.147 0.000 2.547 302 S HA -0.094 4.392 4.470 0.027 0.000 0.235 302 S C 1.288 175.823 174.600 -0.108 0.000 0.980 302 S CA 0.677 58.797 58.200 -0.133 0.000 0.941 302 S CB -0.753 62.349 63.200 -0.163 0.000 0.763 302 S HN 0.601 nan 8.310 nan 0.000 0.532 303 C N 2.297 121.535 119.300 -0.103 0.000 3.125 303 C HA 0.330 4.806 4.460 0.027 0.000 0.284 303 C C 2.429 177.277 174.990 -0.238 0.000 1.386 303 C CA -0.019 58.959 59.018 -0.066 0.000 1.763 303 C CB -1.195 26.579 27.740 0.057 0.000 2.377 303 C HN 0.818 nan 8.230 nan 0.000 0.620 304 T N -0.765 113.465 114.554 -0.540 0.000 2.977 304 T HA -0.132 4.234 4.350 0.027 0.000 0.271 304 T C 1.541 176.064 174.700 -0.295 0.000 1.105 304 T CA 1.901 63.449 62.100 -0.920 0.000 1.116 304 T CB -0.354 68.174 68.868 -0.568 0.000 0.878 304 T HN 0.589 nan 8.240 nan 0.000 0.509 305 S N -0.455 115.169 115.700 -0.126 0.000 2.524 305 S HA 0.084 4.570 4.470 0.027 0.000 0.216 305 S C 0.789 175.418 174.600 0.049 0.000 0.987 305 S CA -0.596 57.592 58.200 -0.020 0.000 0.909 305 S CB -0.611 62.558 63.200 -0.051 0.000 0.781 305 S HN 0.656 nan 8.310 nan 0.000 0.521 306 H N 3.344 122.405 119.070 -0.016 0.000 2.897 306 H HA 0.098 4.668 4.556 0.023 0.000 0.347 306 H C 1.440 176.804 175.328 0.061 0.000 1.068 306 H CA 1.076 57.139 56.048 0.025 0.000 1.426 306 H CB 0.978 30.770 29.762 0.050 0.000 1.410 306 H HN 0.445 nan 8.280 nan 0.000 0.597 307 K N 2.898 123.356 120.400 0.096 0.000 2.147 307 K HA -0.122 4.215 4.320 0.027 0.000 0.205 307 K C 0.285 176.974 176.600 0.148 0.000 1.049 307 K CA 1.940 58.286 56.287 0.098 0.000 0.936 307 K CB 0.267 32.762 32.500 -0.007 0.000 0.722 307 K HN 0.412 nan 8.250 nan 0.000 0.446 308 D N -0.214 120.312 120.400 0.210 0.000 2.349 308 D HA -0.032 4.624 4.640 0.027 0.000 0.214 308 D C -0.484 175.771 176.300 -0.075 0.000 1.063 308 D CA -0.162 53.863 54.000 0.042 0.000 0.847 308 D CB -0.240 40.573 40.800 0.022 0.000 0.933 308 D HN 0.206 nan 8.370 nan 0.000 0.513 309 Y N 3.692 123.919 120.300 -0.121 0.000 2.865 309 Y HA -0.038 4.526 4.550 0.023 0.000 0.338 309 Y C -1.233 174.407 175.900 -0.433 0.000 1.269 309 Y CA -1.067 56.843 58.100 -0.317 0.000 1.585 309 Y CB 0.912 39.179 38.460 -0.321 0.000 1.224 309 Y HN -0.041 nan 8.280 nan 0.000 0.554 310 P HA -0.044 nan 4.420 nan 0.000 0.240 310 P C 0.022 176.930 177.300 -0.654 0.000 1.190 310 P CA 0.906 63.507 63.100 -0.832 0.000 0.781 310 P CB 0.222 31.379 31.700 -0.906 0.000 0.931 311 F N -1.025 118.458 119.950 -0.778 0.000 2.684 311 F HA 0.240 4.786 4.527 0.033 0.000 0.298 311 F C 1.998 177.812 175.800 0.023 0.000 1.120 311 F CA -0.782 57.040 58.000 -0.296 0.000 1.332 311 F CB -0.868 37.998 39.000 -0.225 0.000 0.986 311 F HN -0.064 nan 8.300 nan 0.000 0.524 312 H N -0.318 118.932 119.070 0.300 0.000 2.284 312 H HA 0.022 4.593 4.556 0.025 0.000 0.304 312 H C 0.881 176.299 175.328 0.150 0.000 1.069 312 H CA 0.732 56.922 56.048 0.236 0.000 1.327 312 H CB -0.276 29.595 29.762 0.181 0.000 1.387 312 H HN 0.064 nan 8.280 nan 0.000 0.498 313 E N 1.935 122.262 120.200 0.212 0.000 2.534 313 E HA -0.114 4.252 4.350 0.027 0.000 0.264 313 E C 1.471 178.147 176.600 0.127 0.000 0.981 313 E CA 0.119 56.583 56.400 0.106 0.000 0.948 313 E CB 0.944 30.643 29.700 -0.003 0.000 0.934 313 E HN 0.416 nan 8.360 nan 0.000 0.459 314 E N 2.172 122.446 120.200 0.123 0.000 2.035 314 E HA -0.188 4.179 4.350 0.027 0.000 0.204 314 E C 0.672 177.436 176.600 0.273 0.000 1.025 314 E CA 1.573 58.092 56.400 0.198 0.000 0.835 314 E CB 0.053 29.907 29.700 0.258 0.000 0.764 314 E HN 0.413 nan 8.360 nan 0.000 0.457 315 F N 0.000 119.994 119.950 0.073 0.000 2.286 315 F HA 0.000 4.545 4.527 0.030 0.000 0.279 315 F CA 0.000 58.041 58.000 0.068 0.000 1.383 315 F CB 0.000 39.003 39.000 0.006 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574