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 2pm7_1_D DATA FIRST_RESID 2 DATA SEQUENCE VVIANAHNEX IHDAVXDYYG KRXATCSSDK TIKIFEVEGE THKLIDTLTG DATA SEQUENCE HEGPVWRVDW AHPKFGTILA SCSYDGKVXI WKEENGRWSQ IAVHAVHSAS DATA SEQUENCE VNSVQWAPHE YGPXLLVASS DGKVSVVEFK ENGTTSPIII DAHAIGVNSA DATA SEQUENCE SWAPATIXXX XXXXGTKESR KFVTGGADNL VKIWKYNSDA QTYVLESTLE DATA SEQUENCE GHSDWVRDVA WSPTVLLRSY XASVSQDRTC IIWTQDNEQG PWKKTLLKEE DATA SEQUENCE KFPDVLWRAS WSLSGNVLAL SGGDNKVTLW KENLEGKWEP AGEVH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.063 176.094 -0.051 0.000 1.182 2 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 2 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 3 V N 3.261 123.138 119.914 -0.062 0.000 2.789 3 V HA 0.679 4.799 4.120 0.000 0.000 0.311 3 V C -1.218 174.764 176.094 -0.186 0.000 1.073 3 V CA -0.535 61.701 62.300 -0.106 0.000 0.921 3 V CB 2.085 33.867 31.823 -0.067 0.000 1.009 3 V HN 0.713 nan 8.190 nan 0.000 0.426 4 I N 3.420 123.812 120.570 -0.296 0.000 2.537 4 I HA 0.612 4.782 4.170 0.000 0.000 0.276 4 I C 0.581 176.531 176.117 -0.279 0.000 1.063 4 I CA -0.145 60.851 61.300 -0.506 0.000 1.144 4 I CB 1.367 38.848 38.000 -0.866 0.000 1.252 4 I HN 0.723 nan 8.210 nan 0.000 0.480 5 A N 4.507 127.245 122.820 -0.136 0.000 2.386 5 A HA 0.390 4.710 4.320 0.000 0.000 0.248 5 A C 0.855 178.422 177.584 -0.028 0.000 1.082 5 A CA -0.235 51.764 52.037 -0.062 0.000 0.789 5 A CB 0.032 19.020 19.000 -0.020 0.000 1.025 5 A HN 0.785 nan 8.150 nan 0.000 0.490 6 N N -0.315 118.378 118.700 -0.012 0.000 2.699 6 N HA -0.258 4.482 4.740 0.000 0.000 0.256 6 N C 1.003 176.540 175.510 0.045 0.000 0.993 6 N CA 0.875 53.936 53.050 0.018 0.000 0.759 6 N CB -1.210 37.291 38.487 0.023 0.000 0.906 6 N HN 0.927 nan 8.380 nan 0.000 0.541 7 A N -0.253 122.596 122.820 0.050 0.000 1.972 7 A HA -0.100 4.220 4.320 0.000 0.000 0.219 7 A C 0.861 178.474 177.584 0.049 0.000 1.169 7 A CA 1.247 53.364 52.037 0.134 0.000 0.635 7 A CB 0.081 19.155 19.000 0.123 0.000 0.810 7 A HN 0.631 nan 8.150 nan 0.000 0.446 8 H N -3.525 115.560 119.070 0.025 0.000 2.941 8 H HA 0.275 4.831 4.556 0.000 0.000 0.344 8 H C 0.021 175.336 175.328 -0.022 0.000 1.235 8 H CA -0.775 55.271 56.048 -0.004 0.000 1.149 8 H CB 1.213 30.951 29.762 -0.040 0.000 1.885 8 H HN 0.175 nan 8.280 nan 0.000 0.558 9 N N 0.078 118.844 118.700 0.110 0.000 2.439 9 N HA -0.028 4.712 4.740 0.000 0.000 0.176 9 N C 0.259 175.783 175.510 0.023 0.000 1.029 9 N CA 0.589 53.665 53.050 0.045 0.000 0.886 9 N CB 0.730 39.232 38.487 0.024 0.000 1.057 9 N HN 0.526 nan 8.380 nan 0.000 0.437 13 H N 1.534 120.551 119.070 -0.089 0.000 2.874 13 H HA 0.368 4.924 4.556 0.000 0.000 0.264 13 H C -0.590 174.731 175.328 -0.013 0.000 1.007 13 H CA 0.128 56.163 56.048 -0.020 0.000 1.207 13 H CB 0.998 30.835 29.762 0.127 0.000 1.487 13 H HN 0.488 nan 8.280 nan 0.000 0.505 14 D N -0.214 120.227 120.400 0.068 0.000 2.769 14 D HA 0.510 5.150 4.640 0.000 0.000 0.219 14 D C -1.357 174.972 176.300 0.047 0.000 1.245 14 D CA -0.451 53.590 54.000 0.069 0.000 0.801 14 D CB 2.021 42.882 40.800 0.101 0.000 1.598 14 D HN 0.126 nan 8.370 nan 0.000 0.485 15 A N 1.929 124.792 122.820 0.071 0.000 2.446 15 A HA 0.691 5.011 4.320 0.000 0.000 0.282 15 A C -1.185 176.487 177.584 0.147 0.000 1.102 15 A CA -0.425 51.666 52.037 0.090 0.000 0.737 15 A CB 0.821 19.843 19.000 0.035 0.000 1.212 15 A HN 0.284 nan 8.150 nan 0.000 0.434 19 Y N -0.226 119.850 120.300 -0.373 0.000 2.348 19 Y HA -0.200 4.350 4.550 0.000 0.000 0.285 19 Y C 0.746 176.340 175.900 -0.511 0.000 1.173 19 Y CA 1.680 59.506 58.100 -0.456 0.000 1.263 19 Y CB -0.124 37.908 38.460 -0.712 0.000 0.974 19 Y HN 0.442 nan 8.280 nan 0.000 0.547 20 Y N -1.187 119.047 120.300 -0.109 0.000 2.449 20 Y HA 0.321 4.871 4.550 0.000 0.000 0.254 20 Y C 1.849 177.668 175.900 -0.135 0.000 1.140 20 Y CA 0.126 58.151 58.100 -0.125 0.000 1.272 20 Y CB 0.215 38.644 38.460 -0.052 0.000 1.114 20 Y HN 0.047 nan 8.280 nan 0.000 0.525 21 G N 1.046 109.831 108.800 -0.025 0.000 2.198 21 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 21 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 21 G C 0.979 175.879 174.900 -0.001 0.000 1.025 21 G CA 1.010 46.093 45.100 -0.028 0.000 0.769 21 G HN 0.460 nan 8.290 nan 0.000 0.507 22 K N -1.252 119.150 120.400 0.004 0.000 2.380 22 K HA 0.276 4.596 4.320 0.000 0.000 0.200 22 K C 1.532 178.132 176.600 -0.001 0.000 1.201 22 K CA 0.065 56.355 56.287 0.005 0.000 0.916 22 K CB 0.457 32.954 32.500 -0.005 0.000 1.187 22 K HN 0.351 nan 8.250 nan 0.000 0.498 26 T N -1.316 113.335 114.554 0.161 0.000 2.912 26 T HA 0.750 5.100 4.350 0.000 0.000 0.299 26 T C -0.155 174.563 174.700 0.031 0.000 1.052 26 T CA -0.165 62.010 62.100 0.124 0.000 0.996 26 T CB 0.682 69.703 68.868 0.255 0.000 1.070 26 T HN 2.160 nan 8.240 nan 0.000 0.465 27 C N 0.901 120.137 119.300 -0.107 0.000 2.707 27 C HA 1.011 5.471 4.460 0.000 0.000 0.313 27 C C 0.169 174.944 174.990 -0.358 0.000 1.209 27 C CA -0.537 58.374 59.018 -0.179 0.000 1.635 27 C CB 0.927 28.616 27.740 -0.085 0.000 2.206 27 C HN 1.327 nan 8.230 nan 0.000 0.485 28 S N 0.533 116.000 115.700 -0.388 0.000 2.794 28 S HA 0.559 5.029 4.470 0.000 0.000 0.299 28 S C 0.428 174.891 174.600 -0.229 0.000 1.179 28 S CA 0.059 57.975 58.200 -0.474 0.000 0.838 28 S CB 1.287 64.069 63.200 -0.696 0.000 1.206 28 S HN 0.862 nan 8.310 nan 0.000 0.523 29 S N 0.806 116.384 115.700 -0.203 0.000 2.522 29 S HA -0.003 4.467 4.470 0.000 0.000 0.227 29 S C 1.005 175.558 174.600 -0.078 0.000 0.986 29 S CA 1.144 59.309 58.200 -0.058 0.000 0.929 29 S CB -0.654 62.577 63.200 0.051 0.000 0.769 29 S HN 0.823 nan 8.310 nan 0.000 0.529 30 D N 1.076 121.436 120.400 -0.067 0.000 2.378 30 D HA -0.070 4.570 4.640 0.000 0.000 0.227 30 D C 0.439 176.734 176.300 -0.009 0.000 1.012 30 D CA 0.354 54.348 54.000 -0.011 0.000 0.905 30 D CB -0.430 40.401 40.800 0.053 0.000 0.895 30 D HN 0.266 nan 8.370 nan 0.000 0.532 31 K N -1.520 118.853 120.400 -0.044 0.000 3.423 31 K HA -0.147 4.173 4.320 0.000 0.000 0.306 31 K C -0.096 176.517 176.600 0.021 0.000 1.331 31 K CA 1.102 57.375 56.287 -0.023 0.000 0.905 31 K CB -2.761 29.747 32.500 0.013 0.000 1.332 31 K HN 0.562 nan 8.250 nan 0.000 0.473 32 T N -2.183 112.378 114.554 0.012 0.000 2.926 32 T HA 0.795 5.145 4.350 0.000 0.000 0.289 32 T C -0.353 174.333 174.700 -0.023 0.000 1.054 32 T CA -1.122 60.975 62.100 -0.005 0.000 1.015 32 T CB 2.061 70.928 68.868 -0.001 0.000 1.167 32 T HN 0.052 nan 8.240 nan 0.000 0.526 33 I N 1.204 121.669 120.570 -0.176 0.000 2.436 33 I HA 0.479 4.649 4.170 0.000 0.000 0.289 33 I C -0.181 175.776 176.117 -0.267 0.000 1.010 33 I CA -0.907 60.248 61.300 -0.241 0.000 1.098 33 I CB 1.677 39.346 38.000 -0.552 0.000 1.266 33 I HN 0.744 nan 8.210 nan 0.000 0.434 34 K N 5.848 126.185 120.400 -0.104 0.000 2.244 34 K HA 0.632 4.952 4.320 0.000 0.000 0.260 34 K C -0.868 175.586 176.600 -0.242 0.000 0.951 34 K CA -0.791 55.342 56.287 -0.257 0.000 0.826 34 K CB 2.600 34.943 32.500 -0.263 0.000 1.108 34 K HN 0.350 nan 8.250 nan 0.000 0.433 35 I N 3.890 124.195 120.570 -0.441 0.000 2.359 35 I HA 0.370 4.540 4.170 0.000 0.000 0.294 35 I C -0.366 175.597 176.117 -0.257 0.000 0.987 35 I CA -0.447 60.700 61.300 -0.255 0.000 1.225 35 I CB 0.372 38.093 38.000 -0.464 0.000 1.366 35 I HN 0.461 nan 8.210 nan 0.000 0.466 36 F N 3.336 123.336 119.950 0.083 0.000 2.579 36 F HA 0.470 4.997 4.527 0.000 0.000 0.324 36 F C 0.428 176.305 175.800 0.129 0.000 1.058 36 F CA -0.814 57.249 58.000 0.105 0.000 0.944 36 F CB 1.567 40.629 39.000 0.102 0.000 1.245 36 F HN 0.341 nan 8.300 nan 0.000 0.477 37 E N 1.128 121.523 120.200 0.325 0.000 2.165 37 E HA 0.558 4.908 4.350 0.000 0.000 0.266 37 E C -1.535 175.191 176.600 0.210 0.000 0.889 37 E CA -0.592 55.932 56.400 0.207 0.000 0.756 37 E CB 2.188 31.973 29.700 0.142 0.000 1.131 37 E HN 0.282 nan 8.360 nan 0.000 0.411 38 V N 3.640 123.644 119.914 0.151 0.000 2.417 38 V HA 0.188 4.308 4.120 0.000 0.000 0.291 38 V C 0.347 176.486 176.094 0.075 0.000 1.024 38 V CA -0.460 61.916 62.300 0.126 0.000 0.861 38 V CB 1.537 33.408 31.823 0.080 0.000 0.985 38 V HN 0.700 nan 8.190 nan 0.000 0.436 39 E N 3.719 123.962 120.200 0.071 0.000 3.522 39 E HA 0.444 4.794 4.350 0.000 0.000 0.375 39 E C 1.406 178.026 176.600 0.034 0.000 0.507 39 E CA 0.910 57.334 56.400 0.040 0.000 1.936 39 E CB -0.240 29.479 29.700 0.032 0.000 2.246 39 E HN 0.539 nan 8.360 nan 0.000 0.492 40 G N -0.026 108.791 108.800 0.030 0.000 2.620 40 G HA2 -0.028 3.932 3.960 0.000 0.000 0.200 40 G HA3 -0.028 3.932 3.960 0.000 0.000 0.200 40 G C 0.228 175.148 174.900 0.033 0.000 1.710 40 G CA 0.168 45.283 45.100 0.024 0.000 0.919 40 G HN 0.376 nan 8.290 nan 0.000 0.455 41 E N 0.731 120.952 120.200 0.034 0.000 2.423 41 E HA 0.179 4.529 4.350 0.000 0.000 0.198 41 E C -0.127 176.517 176.600 0.074 0.000 1.038 41 E CA -0.094 56.333 56.400 0.044 0.000 1.011 41 E CB 0.394 30.112 29.700 0.030 0.000 1.118 41 E HN 0.392 nan 8.360 nan 0.000 0.451 42 T N -1.220 113.383 114.554 0.081 0.000 2.893 42 T HA 0.425 4.776 4.350 0.000 0.000 0.291 42 T C -0.424 174.364 174.700 0.147 0.000 1.028 42 T CA -0.938 61.212 62.100 0.083 0.000 0.995 42 T CB 2.128 71.007 68.868 0.019 0.000 1.051 42 T HN 0.180 nan 8.240 nan 0.000 0.470 43 H N 0.175 119.274 119.070 0.049 0.000 2.977 43 H HA 0.727 5.283 4.556 0.000 0.000 0.350 43 H C -1.623 173.784 175.328 0.131 0.000 1.238 43 H CA -1.040 55.065 56.048 0.095 0.000 1.124 43 H CB 2.080 31.895 29.762 0.087 0.000 1.866 43 H HN 0.899 nan 8.280 nan 0.000 0.550 44 K N 1.899 122.428 120.400 0.215 0.000 2.588 44 K HA 0.246 4.566 4.320 0.000 0.000 0.250 44 K C -1.642 175.061 176.600 0.172 0.000 0.972 44 K CA -0.810 55.539 56.287 0.105 0.000 0.821 44 K CB 2.578 35.100 32.500 0.037 0.000 1.249 44 K HN 0.413 nan 8.250 nan 0.000 0.442 45 L N 6.168 127.421 121.223 0.051 0.000 2.410 45 L HA 0.218 4.558 4.340 0.000 0.000 0.273 45 L C 0.367 177.117 176.870 -0.200 0.000 1.144 45 L CA 0.523 55.167 54.840 -0.326 0.000 0.863 45 L CB 0.349 42.191 42.059 -0.362 0.000 1.140 45 L HN 0.841 nan 8.230 nan 0.000 0.463 46 I N 2.247 122.686 120.570 -0.220 0.000 2.512 46 I HA 0.214 4.384 4.170 0.000 0.000 0.247 46 I C 0.204 176.270 176.117 -0.086 0.000 1.094 46 I CA 0.467 61.732 61.300 -0.059 0.000 1.427 46 I CB 0.066 38.115 38.000 0.082 0.000 1.149 46 I HN 0.645 nan 8.210 nan 0.000 0.438 47 D N -1.290 118.982 120.400 -0.213 0.000 2.671 47 D HA 0.317 4.957 4.640 0.000 0.000 0.273 47 D C -1.342 174.761 176.300 -0.329 0.000 1.264 47 D CA -0.239 53.641 54.000 -0.200 0.000 0.788 47 D CB 2.062 42.826 40.800 -0.061 0.000 1.324 47 D HN -0.221 nan 8.370 nan 0.000 0.424 48 T N 1.172 115.573 114.554 -0.255 0.000 2.812 48 T HA 0.566 4.916 4.350 0.000 0.000 0.282 48 T C -0.454 174.085 174.700 -0.268 0.000 0.990 48 T CA -0.504 61.430 62.100 -0.276 0.000 0.960 48 T CB 0.650 69.398 68.868 -0.201 0.000 0.948 48 T HN 0.149 nan 8.240 nan 0.000 0.438 49 L N 3.301 124.272 121.223 -0.420 0.000 2.264 49 L HA 0.540 4.880 4.340 0.000 0.000 0.289 49 L C 0.495 177.164 176.870 -0.336 0.000 1.044 49 L CA -0.564 53.932 54.840 -0.573 0.000 0.807 49 L CB 1.080 42.266 42.059 -1.456 0.000 1.192 49 L HN 0.570 nan 8.230 nan 0.000 0.425 50 T N 1.202 115.736 114.554 -0.034 0.000 2.932 50 T HA 0.746 5.096 4.350 0.000 0.000 0.289 50 T C 0.679 175.549 174.700 0.284 0.000 1.039 50 T CA 0.284 62.442 62.100 0.096 0.000 1.024 50 T CB 2.021 70.926 68.868 0.063 0.000 1.090 50 T HN 0.908 nan 8.240 nan 0.000 0.496 51 G N 0.437 109.352 108.800 0.192 0.000 3.876 51 G HA2 -0.093 3.867 3.960 0.000 0.000 0.203 51 G HA3 -0.093 3.867 3.960 0.000 0.000 0.203 51 G C -0.117 174.809 174.900 0.043 0.000 1.162 51 G CA -0.586 44.585 45.100 0.117 0.000 0.903 51 G HN 0.700 nan 8.290 nan 0.000 0.390 52 H N 1.611 120.782 119.070 0.168 0.000 2.871 52 H HA 0.288 4.844 4.556 0.000 0.000 0.355 52 H C 0.700 176.049 175.328 0.035 0.000 1.092 52 H CA 0.940 57.038 56.048 0.083 0.000 1.420 52 H CB 0.966 30.768 29.762 0.068 0.000 1.400 52 H HN 0.525 nan 8.280 nan 0.000 0.604 53 E N 1.129 121.426 120.200 0.163 0.000 2.465 53 E HA 0.249 4.599 4.350 0.000 0.000 0.195 53 E C 0.746 177.388 176.600 0.070 0.000 1.028 53 E CA -0.247 56.206 56.400 0.087 0.000 0.899 53 E CB 0.976 30.711 29.700 0.059 0.000 1.032 53 E HN 0.699 nan 8.360 nan 0.000 0.468 54 G N 1.314 110.143 108.800 0.048 0.000 2.606 54 G HA2 0.324 4.284 3.960 0.000 0.000 0.300 54 G HA3 0.324 4.284 3.960 0.000 0.000 0.300 54 G C -3.060 171.738 174.900 -0.171 0.000 1.360 54 G CA -1.304 43.804 45.100 0.012 0.000 0.783 54 G HN -0.251 nan 8.290 nan 0.000 0.484 55 P HA 0.238 nan 4.420 nan 0.000 0.265 55 P C -0.267 176.498 177.300 -0.892 0.000 1.187 55 P CA -0.115 62.598 63.100 -0.645 0.000 0.766 55 P CB 0.847 31.932 31.700 -1.025 0.000 0.820 56 V N 4.043 123.603 119.914 -0.591 0.000 2.350 56 V HA 0.171 4.291 4.120 0.000 0.000 0.276 56 V C 0.694 176.635 176.094 -0.255 0.000 1.028 56 V CA -0.067 61.940 62.300 -0.489 0.000 0.860 56 V CB 0.696 32.364 31.823 -0.258 0.000 0.990 56 V HN 0.747 nan 8.190 nan 0.000 0.453 57 W N 3.340 124.593 121.300 -0.077 0.000 2.480 57 W HA 0.207 4.867 4.660 0.000 0.000 0.299 57 W C 1.251 177.750 176.519 -0.034 0.000 1.187 57 W CA -0.278 57.013 57.345 -0.090 0.000 1.347 57 W CB 0.296 29.683 29.460 -0.122 0.000 1.121 57 W HN 0.405 nan 8.180 nan 0.000 0.533 58 R N -0.429 120.194 120.500 0.206 0.000 2.817 58 R HA 0.546 4.886 4.340 0.000 0.000 0.268 58 R C -1.074 175.277 176.300 0.085 0.000 1.027 58 R CA -0.740 55.439 56.100 0.132 0.000 0.928 58 R CB 2.302 32.675 30.300 0.121 0.000 1.228 58 R HN -0.208 nan 8.270 nan 0.000 0.469 59 V N -1.995 117.967 119.914 0.081 0.000 3.147 59 V HA 0.706 4.826 4.120 0.000 0.000 0.306 59 V C -1.552 174.600 176.094 0.096 0.000 1.209 59 V CA -0.799 61.534 62.300 0.055 0.000 1.023 59 V CB 2.448 34.247 31.823 -0.039 0.000 1.059 59 V HN 0.812 nan 8.190 nan 0.000 0.435 60 D N 0.907 121.382 120.400 0.125 0.000 2.661 60 D HA 0.598 5.238 4.640 0.000 0.000 0.228 60 D C -1.863 174.689 176.300 0.420 0.000 1.210 60 D CA -0.175 54.010 54.000 0.308 0.000 0.826 60 D CB 2.134 43.151 40.800 0.362 0.000 1.542 60 D HN 0.686 nan 8.370 nan 0.000 0.447 61 W N 2.055 123.647 121.300 0.487 0.000 2.433 61 W HA 0.708 5.368 4.660 0.000 0.000 0.315 61 W C 0.431 176.965 176.519 0.025 0.000 1.087 61 W CA -0.771 56.760 57.345 0.311 0.000 1.205 61 W CB 1.516 31.109 29.460 0.220 0.000 1.288 61 W HN 0.436 nan 8.180 nan 0.000 0.504 62 A N 2.912 125.560 122.820 -0.287 0.000 2.332 62 A HA 0.157 4.477 4.320 0.000 0.000 0.258 62 A C 0.021 177.559 177.584 -0.076 0.000 1.087 62 A CA -0.394 51.170 52.037 -0.788 0.000 0.802 62 A CB 0.070 18.321 19.000 -1.248 0.000 1.042 62 A HN 0.710 nan 8.150 nan 0.000 0.489 63 H N 1.303 120.361 119.070 -0.020 0.000 2.897 63 H HA 0.057 4.613 4.556 0.000 0.000 0.347 63 H C -1.720 173.407 175.328 -0.336 0.000 1.068 63 H CA -0.916 55.017 56.048 -0.191 0.000 1.426 63 H CB 0.929 30.532 29.762 -0.264 0.000 1.410 63 H HN 0.257 nan 8.280 nan 0.000 0.597 64 P HA -0.176 nan 4.420 nan 0.000 0.218 64 P C 1.155 178.285 177.300 -0.284 0.000 1.146 64 P CA 2.046 64.882 63.100 -0.441 0.000 0.813 64 P CB 0.007 31.328 31.700 -0.633 0.000 0.778 65 K N -0.785 119.435 120.400 -0.299 0.000 2.515 65 K HA -0.056 4.264 4.320 0.000 0.000 0.196 65 K C 0.824 177.163 176.600 -0.434 0.000 1.038 65 K CA 1.086 57.129 56.287 -0.406 0.000 0.967 65 K CB -0.782 31.372 32.500 -0.577 0.000 0.780 65 K HN 0.183 nan 8.250 nan 0.000 0.483 66 F N 0.806 120.704 119.950 -0.087 0.000 2.678 66 F HA 0.314 4.841 4.527 0.000 0.000 0.305 66 F C 1.130 176.850 175.800 -0.133 0.000 1.090 66 F CA -0.010 57.914 58.000 -0.127 0.000 1.272 66 F CB 1.208 40.091 39.000 -0.195 0.000 1.060 66 F HN 0.301 nan 8.300 nan 0.000 0.576 67 G N 0.271 109.078 108.800 0.012 0.000 2.466 67 G HA2 -0.146 3.814 3.960 0.000 0.000 0.316 67 G HA3 -0.146 3.814 3.960 0.000 0.000 0.316 67 G C -0.652 174.254 174.900 0.009 0.000 1.270 67 G CA -0.954 44.137 45.100 -0.016 0.000 0.982 67 G HN -0.108 nan 8.290 nan 0.000 0.506 68 T N 1.334 115.885 114.554 -0.004 0.000 2.891 68 T HA 0.589 4.939 4.350 0.000 0.000 0.315 68 T C 0.381 175.144 174.700 0.106 0.000 1.054 68 T CA 0.279 62.437 62.100 0.097 0.000 0.958 68 T CB -0.306 68.565 68.868 0.006 0.000 1.008 68 T HN 0.543 nan 8.240 nan 0.000 0.521 69 I N 3.330 124.035 120.570 0.225 0.000 2.689 69 I HA 0.633 4.803 4.170 0.000 0.000 0.299 69 I C -0.879 175.426 176.117 0.315 0.000 1.059 69 I CA -1.223 60.204 61.300 0.212 0.000 1.055 69 I CB 2.299 40.262 38.000 -0.062 0.000 1.243 69 I HN 0.328 nan 8.210 nan 0.000 0.425 70 L N 4.839 126.310 121.223 0.413 0.000 2.409 70 L HA 0.910 5.250 4.340 0.000 0.000 0.262 70 L C -1.055 176.155 176.870 0.568 0.000 0.992 70 L CA -0.144 54.853 54.840 0.261 0.000 0.817 70 L CB 1.970 43.860 42.059 -0.283 0.000 1.350 70 L HN 0.706 nan 8.230 nan 0.000 0.411 71 A N 2.122 125.266 122.820 0.540 0.000 2.355 71 A HA 0.904 5.224 4.320 0.000 0.000 0.324 71 A C -0.852 176.902 177.584 0.283 0.000 1.117 71 A CA 0.025 52.297 52.037 0.392 0.000 0.785 71 A CB 1.486 20.509 19.000 0.037 0.000 1.254 71 A HN 0.885 nan 8.150 nan 0.000 0.453 72 S N -0.318 115.596 115.700 0.357 0.000 2.599 72 S HA 0.789 5.259 4.470 0.000 0.000 0.287 72 S C -0.344 174.394 174.600 0.229 0.000 1.105 72 S CA -0.242 58.140 58.200 0.302 0.000 0.899 72 S CB 0.915 64.414 63.200 0.499 0.000 1.100 72 S HN 2.012 nan 8.310 nan 0.000 0.482 73 C N 0.373 119.710 119.300 0.061 0.000 2.898 73 C HA 1.019 5.479 4.460 0.000 0.000 0.304 73 C C -0.133 174.728 174.990 -0.215 0.000 1.237 73 C CA -0.152 58.862 59.018 -0.006 0.000 1.529 73 C CB 0.755 28.528 27.740 0.056 0.000 2.021 73 C HN 1.528 nan 8.230 nan 0.000 0.474 74 S N 0.347 115.886 115.700 -0.268 0.000 2.656 74 S HA 0.471 4.941 4.470 0.000 0.000 0.273 74 S C 0.007 174.463 174.600 -0.239 0.000 1.168 74 S CA -0.349 57.568 58.200 -0.472 0.000 0.817 74 S CB 0.639 63.390 63.200 -0.749 0.000 1.146 74 S HN 1.478 nan 8.310 nan 0.000 0.475 75 Y N 1.985 121.949 120.300 -0.561 0.000 2.315 75 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 75 Y C 1.716 177.585 175.900 -0.053 0.000 1.154 75 Y CA 2.749 60.777 58.100 -0.119 0.000 1.229 75 Y CB -0.602 37.742 38.460 -0.194 0.000 0.980 75 Y HN 0.877 nan 8.280 nan 0.000 0.540 76 D N -1.338 118.982 120.400 -0.134 0.000 2.350 76 D HA 0.008 4.648 4.640 0.000 0.000 0.216 76 D C 1.808 178.041 176.300 -0.112 0.000 0.968 76 D CA 1.093 55.020 54.000 -0.123 0.000 0.894 76 D CB -0.703 40.105 40.800 0.014 0.000 0.909 76 D HN 0.427 nan 8.370 nan 0.000 0.520 77 G N -0.554 108.193 108.800 -0.087 0.000 2.141 77 G HA2 -0.273 3.687 3.960 0.000 0.000 0.231 77 G HA3 -0.273 3.687 3.960 0.000 0.000 0.231 77 G C 0.004 174.906 174.900 0.004 0.000 0.984 77 G CA 0.171 45.245 45.100 -0.044 0.000 0.660 77 G HN 0.536 nan 8.290 nan 0.000 0.525 78 K N -0.604 119.824 120.400 0.047 0.000 2.340 78 K HA 0.803 5.123 4.320 0.000 0.000 0.244 78 K C -0.088 176.623 176.600 0.185 0.000 0.973 78 K CA -0.929 55.407 56.287 0.081 0.000 0.828 78 K CB 2.990 35.545 32.500 0.093 0.000 1.226 78 K HN 0.046 nan 8.250 nan 0.000 0.437 82 W N 4.727 126.159 121.300 0.221 0.000 2.719 82 W HA 0.820 5.480 4.660 0.000 0.000 0.352 82 W C 0.025 176.745 176.519 0.335 0.000 1.085 82 W CA -0.743 56.773 57.345 0.284 0.000 1.187 82 W CB 1.712 31.365 29.460 0.322 0.000 1.417 82 W HN 0.408 nan 8.180 nan 0.000 0.557 83 K N 1.075 121.756 120.400 0.468 0.000 2.502 83 K HA 0.293 4.613 4.320 0.000 0.000 0.257 83 K C -1.448 174.882 176.600 -0.449 0.000 0.938 83 K CA -0.715 55.587 56.287 0.026 0.000 0.819 83 K CB 2.321 34.806 32.500 -0.026 0.000 1.333 83 K HN 0.619 nan 8.250 nan 0.000 0.434 84 E N 2.961 122.564 120.200 -0.995 0.000 2.114 84 E HA 0.148 4.498 4.350 0.000 0.000 0.266 84 E C -1.460 174.830 176.600 -0.516 0.000 0.896 84 E CA -0.364 55.313 56.400 -1.205 0.000 0.750 84 E CB 1.360 30.062 29.700 -1.663 0.000 1.121 84 E HN 0.472 nan 8.360 nan 0.000 0.413 85 E N 4.308 124.311 120.200 -0.329 0.000 2.186 85 E HA 0.217 4.567 4.350 0.000 0.000 0.255 85 E C -1.205 175.313 176.600 -0.137 0.000 0.881 85 E CA -0.498 55.792 56.400 -0.184 0.000 0.752 85 E CB 0.477 30.105 29.700 -0.120 0.000 1.176 85 E HN 0.539 nan 8.360 nan 0.000 0.421 86 N N 3.437 122.066 118.700 -0.119 0.000 2.688 86 N HA -0.175 4.565 4.740 0.000 0.000 0.261 86 N C 0.579 176.049 175.510 -0.067 0.000 1.116 86 N CA 0.913 53.917 53.050 -0.076 0.000 0.689 86 N CB -1.215 37.241 38.487 -0.052 0.000 0.882 86 N HN 0.955 nan 8.380 nan 0.000 0.554 87 G N -0.105 108.650 108.800 -0.074 0.000 2.230 87 G HA2 -0.386 3.574 3.960 0.000 0.000 0.270 87 G HA3 -0.386 3.574 3.960 0.000 0.000 0.270 87 G C 0.247 175.152 174.900 0.009 0.000 0.987 87 G CA 1.286 46.374 45.100 -0.021 0.000 0.664 87 G HN 0.651 nan 8.290 nan 0.000 0.539 88 R N -1.380 119.088 120.500 -0.054 0.000 2.562 88 R HA 0.529 4.869 4.340 0.000 0.000 0.298 88 R C -0.905 175.367 176.300 -0.046 0.000 0.961 88 R CA -0.774 55.342 56.100 0.027 0.000 0.881 88 R CB 1.181 31.501 30.300 0.033 0.000 1.159 88 R HN 0.174 nan 8.270 nan 0.000 0.450 89 W N 0.860 122.199 121.300 0.065 0.000 2.516 89 W HA 0.449 5.109 4.660 0.000 0.000 0.343 89 W C 0.005 176.607 176.519 0.138 0.000 1.094 89 W CA -0.044 57.366 57.345 0.109 0.000 1.250 89 W CB 1.858 31.380 29.460 0.103 0.000 1.308 89 W HN 0.535 nan 8.180 nan 0.000 0.588 90 S N 0.586 116.547 115.700 0.435 0.000 2.535 90 S HA 0.242 4.712 4.470 0.000 0.000 0.272 90 S C -1.187 173.584 174.600 0.286 0.000 1.149 90 S CA -1.217 57.175 58.200 0.320 0.000 0.888 90 S CB 1.539 64.830 63.200 0.152 0.000 1.110 90 S HN 0.545 nan 8.310 nan 0.000 0.463 91 Q N 1.020 120.904 119.800 0.139 0.000 2.274 91 Q HA 0.286 4.626 4.340 0.000 0.000 0.280 91 Q C 0.438 176.354 176.000 -0.140 0.000 1.047 91 Q CA 0.068 55.713 55.803 -0.262 0.000 0.907 91 Q CB 0.256 28.696 28.738 -0.496 0.000 1.171 91 Q HN 0.815 nan 8.270 nan 0.000 0.381 92 I N 0.544 121.024 120.570 -0.149 0.000 4.154 92 I HA 0.599 4.769 4.170 0.000 0.000 0.334 92 I C -0.045 176.035 176.117 -0.061 0.000 1.371 92 I CA -0.208 61.048 61.300 -0.074 0.000 1.110 92 I CB 0.996 38.970 38.000 -0.043 0.000 1.085 92 I HN 0.411 nan 8.210 nan 0.000 0.398 93 A N 0.087 122.845 122.820 -0.104 0.000 2.544 93 A HA 0.793 5.113 4.320 0.000 0.000 0.291 93 A C -1.754 175.780 177.584 -0.083 0.000 1.055 93 A CA -0.385 51.642 52.037 -0.015 0.000 0.651 93 A CB 1.495 20.597 19.000 0.169 0.000 1.296 93 A HN 0.269 nan 8.150 nan 0.000 0.431 94 V N 0.598 120.501 119.914 -0.019 0.000 2.817 94 V HA 0.676 4.796 4.120 0.000 0.000 0.303 94 V C -1.834 174.290 176.094 0.050 0.000 1.151 94 V CA -0.340 61.940 62.300 -0.034 0.000 0.929 94 V CB 2.073 33.844 31.823 -0.087 0.000 1.030 94 V HN 1.498 nan 8.190 nan 0.000 0.427 95 H N 5.314 124.352 119.070 -0.055 0.000 2.646 95 H HA 0.832 5.388 4.556 0.000 0.000 0.328 95 H C -0.258 175.036 175.328 -0.058 0.000 0.998 95 H CA 0.217 56.220 56.048 -0.074 0.000 1.225 95 H CB 1.814 31.523 29.762 -0.088 0.000 1.457 95 H HN 0.915 nan 8.280 nan 0.000 0.505 96 A N 4.904 127.494 122.820 -0.383 0.000 3.266 96 A HA 0.357 4.677 4.320 0.000 0.000 0.310 96 A C 0.189 177.545 177.584 -0.380 0.000 1.066 96 A CA 0.040 51.880 52.037 -0.329 0.000 0.839 96 A CB -0.431 18.476 19.000 -0.155 0.000 1.192 96 A HN 0.719 nan 8.150 nan 0.000 0.496 97 V N -2.338 117.198 119.914 -0.629 0.000 3.483 97 V HA 0.363 4.483 4.120 0.000 0.000 0.301 97 V C 0.098 175.878 176.094 -0.523 0.000 1.389 97 V CA 0.052 62.037 62.300 -0.524 0.000 1.101 97 V CB -0.879 30.618 31.823 -0.543 0.000 0.971 97 V HN 0.590 nan 8.190 nan 0.000 0.434 98 H N 1.415 120.368 119.070 -0.195 0.000 2.458 98 H HA 0.492 5.048 4.556 0.000 0.000 0.330 98 H C 0.945 176.203 175.328 -0.117 0.000 1.111 98 H CA 0.414 56.379 56.048 -0.138 0.000 1.245 98 H CB 2.174 31.856 29.762 -0.133 0.000 1.456 98 H HN 0.435 nan 8.280 nan 0.000 0.488 99 S N 0.918 116.641 115.700 0.038 0.000 2.631 99 S HA 0.449 4.919 4.470 0.000 0.000 0.217 99 S C 0.759 175.333 174.600 -0.043 0.000 0.958 99 S CA 0.042 58.231 58.200 -0.019 0.000 0.920 99 S CB 0.204 63.392 63.200 -0.021 0.000 0.776 99 S HN 0.706 nan 8.310 nan 0.000 0.517 100 A N 0.902 123.696 122.820 -0.043 0.000 2.529 100 A HA 0.773 5.093 4.320 0.000 0.000 0.296 100 A C -0.196 177.323 177.584 -0.109 0.000 1.205 100 A CA -0.443 51.535 52.037 -0.098 0.000 0.671 100 A CB 0.274 19.223 19.000 -0.084 0.000 1.301 100 A HN 0.317 nan 8.150 nan 0.000 0.450 101 S N -0.633 114.994 115.700 -0.122 0.000 2.558 101 S HA 0.345 4.815 4.470 0.000 0.000 0.291 101 S C -0.203 174.388 174.600 -0.015 0.000 1.306 101 S CA 0.017 58.204 58.200 -0.023 0.000 1.056 101 S CB -0.163 63.153 63.200 0.193 0.000 0.836 101 S HN 1.198 nan 8.310 nan 0.000 0.504 102 V N 6.121 126.065 119.914 0.050 0.000 2.370 102 V HA 0.342 4.462 4.120 0.000 0.000 0.283 102 V C 0.620 176.790 176.094 0.127 0.000 1.023 102 V CA -0.761 61.535 62.300 -0.007 0.000 0.857 102 V CB 1.487 33.312 31.823 0.003 0.000 0.985 102 V HN 0.934 nan 8.190 nan 0.000 0.443 103 N N 2.266 120.974 118.700 0.012 0.000 2.415 103 N HA 0.052 4.792 4.740 0.000 0.000 0.174 103 N C 0.561 176.079 175.510 0.014 0.000 1.048 103 N CA 0.471 53.523 53.050 0.003 0.000 0.895 103 N CB 0.684 39.091 38.487 -0.134 0.000 1.036 103 N HN 0.738 nan 8.380 nan 0.000 0.449 104 S N -0.317 115.372 115.700 -0.018 0.000 2.579 104 S HA 0.720 5.190 4.470 0.000 0.000 0.272 104 S C -0.728 173.852 174.600 -0.034 0.000 1.141 104 S CA -0.847 57.348 58.200 -0.009 0.000 0.843 104 S CB 2.342 65.527 63.200 -0.025 0.000 1.122 104 S HN -0.008 nan 8.310 nan 0.000 0.468 105 V N -1.415 118.487 119.914 -0.020 0.000 2.817 105 V HA 0.795 4.915 4.120 0.000 0.000 0.303 105 V C -1.237 174.833 176.094 -0.039 0.000 1.151 105 V CA -0.482 61.778 62.300 -0.068 0.000 0.929 105 V CB 1.100 32.878 31.823 -0.075 0.000 1.030 105 V HN 1.166 nan 8.190 nan 0.000 0.427 106 Q N 3.130 122.911 119.800 -0.031 0.000 2.289 106 Q HA 0.496 4.836 4.340 0.000 0.000 0.270 106 Q C -1.802 174.341 176.000 0.238 0.000 1.038 106 Q CA -0.571 55.320 55.803 0.147 0.000 0.812 106 Q CB 2.361 31.256 28.738 0.262 0.000 1.300 106 Q HN 0.856 nan 8.270 nan 0.000 0.427 107 W N 1.943 123.416 121.300 0.288 0.000 2.190 107 W HA 0.471 5.131 4.660 0.000 0.000 0.330 107 W C 0.633 177.125 176.519 -0.046 0.000 1.299 107 W CA -0.202 57.249 57.345 0.177 0.000 1.215 107 W CB 0.755 30.326 29.460 0.185 0.000 1.147 107 W HN 0.669 nan 8.180 nan 0.000 0.563 108 A N 4.550 127.241 122.820 -0.215 0.000 2.296 108 A HA 0.492 4.812 4.320 0.000 0.000 0.264 108 A C -2.219 174.987 177.584 -0.631 0.000 1.097 108 A CA -1.316 49.979 52.037 -1.236 0.000 0.811 108 A CB -0.526 17.567 19.000 -1.512 0.000 1.072 108 A HN 0.429 nan 8.150 nan 0.000 0.495 109 P HA -0.009 nan 4.420 nan 0.000 0.265 109 P C 0.705 177.722 177.300 -0.473 0.000 1.187 109 P CA 0.368 63.087 63.100 -0.635 0.000 0.766 109 P CB 0.209 31.325 31.700 -0.974 0.000 0.820 110 H N 2.449 121.414 119.070 -0.175 0.000 2.387 110 H HA -0.163 4.393 4.556 0.000 0.000 0.299 110 H C 0.752 176.074 175.328 -0.010 0.000 1.099 110 H CA 1.497 57.505 56.048 -0.066 0.000 1.315 110 H CB -0.430 29.061 29.762 -0.450 0.000 1.380 110 H HN 0.352 nan 8.280 nan 0.000 0.513 111 E N 1.197 121.214 120.200 -0.305 0.000 2.187 111 E HA -0.194 4.156 4.350 0.000 0.000 0.199 111 E C 1.773 178.509 176.600 0.226 0.000 1.004 111 E CA 1.511 57.908 56.400 -0.005 0.000 0.813 111 E CB -0.572 29.115 29.700 -0.023 0.000 0.736 111 E HN 0.751 nan 8.360 nan 0.000 0.468 112 Y N -0.139 120.125 120.300 -0.060 0.000 2.578 112 Y HA 0.113 4.663 4.550 0.000 0.000 0.297 112 Y C 1.344 177.242 175.900 -0.003 0.000 1.176 112 Y CA -0.390 57.673 58.100 -0.062 0.000 1.315 112 Y CB 0.076 38.430 38.460 -0.177 0.000 1.031 112 Y HN 0.113 nan 8.280 nan 0.000 0.524 113 G N 1.112 110.065 108.800 0.255 0.000 2.728 113 G HA2 -0.213 3.747 3.960 0.000 0.000 0.294 113 G HA3 -0.213 3.747 3.960 0.000 0.000 0.294 113 G C -2.873 171.984 174.900 -0.072 0.000 1.342 113 G CA -0.973 44.234 45.100 0.178 0.000 0.866 113 G HN 0.033 nan 8.290 nan 0.000 0.534 117 L N 5.337 126.584 121.223 0.040 0.000 2.272 117 L HA 0.854 5.194 4.340 0.000 0.000 0.289 117 L C -1.088 175.601 176.870 -0.301 0.000 1.032 117 L CA -0.142 54.490 54.840 -0.346 0.000 0.810 117 L CB 1.528 43.065 42.059 -0.870 0.000 1.205 117 L HN 0.334 nan 8.230 nan 0.000 0.422 118 V N 4.746 124.492 119.914 -0.280 0.000 2.540 118 V HA 0.862 4.982 4.120 0.000 0.000 0.302 118 V C -0.094 175.885 176.094 -0.192 0.000 1.035 118 V CA -0.479 61.736 62.300 -0.142 0.000 0.873 118 V CB 1.468 33.337 31.823 0.076 0.000 0.992 118 V HN 0.960 nan 8.190 nan 0.000 0.428 119 A N 3.120 125.819 122.820 -0.202 0.000 2.331 119 A HA 0.882 5.202 4.320 0.000 0.000 0.320 119 A C -0.282 177.123 177.584 -0.299 0.000 1.138 119 A CA -0.431 51.466 52.037 -0.232 0.000 0.790 119 A CB 1.729 20.631 19.000 -0.163 0.000 1.206 119 A HN 0.835 nan 8.150 nan 0.000 0.470 120 S N 0.897 116.353 115.700 -0.406 0.000 2.599 120 S HA 0.502 4.972 4.470 0.000 0.000 0.294 120 S C 0.783 175.232 174.600 -0.251 0.000 1.094 120 S CA -0.122 57.826 58.200 -0.421 0.000 0.931 120 S CB 1.690 64.375 63.200 -0.859 0.000 1.093 120 S HN 0.668 nan 8.310 nan 0.000 0.488 121 S N 1.588 117.173 115.700 -0.192 0.000 2.603 121 S HA -0.036 4.434 4.470 0.000 0.000 0.229 121 S C 0.900 175.423 174.600 -0.127 0.000 0.972 121 S CA 0.832 58.936 58.200 -0.161 0.000 0.935 121 S CB -0.444 62.675 63.200 -0.134 0.000 0.769 121 S HN 0.824 nan 8.310 nan 0.000 0.536 122 D N 0.495 120.824 120.400 -0.118 0.000 2.347 122 D HA 0.155 4.795 4.640 0.000 0.000 0.213 122 D C 1.367 177.641 176.300 -0.043 0.000 0.985 122 D CA 0.825 54.790 54.000 -0.059 0.000 0.879 122 D CB -0.531 40.265 40.800 -0.007 0.000 0.919 122 D HN 0.372 nan 8.370 nan 0.000 0.526 123 G N -0.414 108.349 108.800 -0.061 0.000 2.201 123 G HA2 -0.236 3.724 3.960 0.000 0.000 0.212 123 G HA3 -0.236 3.724 3.960 0.000 0.000 0.212 123 G C 0.130 175.023 174.900 -0.012 0.000 0.994 123 G CA -0.043 45.048 45.100 -0.015 0.000 0.644 123 G HN 0.464 nan 8.290 nan 0.000 0.508 124 K N -0.210 120.167 120.400 -0.039 0.000 2.166 124 K HA 0.779 5.099 4.320 0.000 0.000 0.245 124 K C -0.454 176.100 176.600 -0.076 0.000 0.967 124 K CA -0.872 55.400 56.287 -0.026 0.000 0.863 124 K CB 2.890 35.438 32.500 0.080 0.000 1.107 124 K HN 0.030 nan 8.250 nan 0.000 0.436 125 V N 1.194 121.053 119.914 -0.092 0.000 2.715 125 V HA 0.442 4.562 4.120 0.000 0.000 0.310 125 V C -0.784 175.284 176.094 -0.044 0.000 1.054 125 V CA -0.637 61.576 62.300 -0.145 0.000 0.928 125 V CB 1.894 33.540 31.823 -0.295 0.000 1.007 125 V HN 0.974 nan 8.190 nan 0.000 0.437 126 S N 2.795 118.489 115.700 -0.011 0.000 2.538 126 S HA 0.811 5.281 4.470 0.000 0.000 0.288 126 S C -1.161 173.367 174.600 -0.121 0.000 1.108 126 S CA -0.714 57.497 58.200 0.017 0.000 0.971 126 S CB 1.803 65.123 63.200 0.201 0.000 1.041 126 S HN 0.415 nan 8.310 nan 0.000 0.483 127 V N 2.808 122.652 119.914 -0.117 0.000 2.398 127 V HA 0.651 4.771 4.120 0.000 0.000 0.286 127 V C -0.601 175.406 176.094 -0.145 0.000 1.026 127 V CA -0.565 61.665 62.300 -0.116 0.000 0.868 127 V CB 1.359 33.193 31.823 0.019 0.000 0.982 127 V HN 0.860 nan 8.190 nan 0.000 0.443 128 V N 4.262 124.033 119.914 -0.239 0.000 2.638 128 V HA 0.569 4.689 4.120 0.000 0.000 0.306 128 V C -0.298 175.552 176.094 -0.406 0.000 1.052 128 V CA -0.571 61.475 62.300 -0.423 0.000 0.885 128 V CB 1.917 33.265 31.823 -0.792 0.000 0.999 128 V HN 0.975 nan 8.190 nan 0.000 0.424 129 E N 2.580 122.537 120.200 -0.405 0.000 2.355 129 E HA 0.721 5.071 4.350 0.000 0.000 0.261 129 E C -1.808 174.474 176.600 -0.532 0.000 0.943 129 E CA -0.753 55.461 56.400 -0.309 0.000 0.806 129 E CB 2.049 31.703 29.700 -0.076 0.000 1.286 129 E HN 0.460 nan 8.360 nan 0.000 0.424 130 F N 1.294 121.226 119.950 -0.029 0.000 2.444 130 F HA 0.413 4.940 4.527 0.000 0.000 0.342 130 F C 0.452 176.240 175.800 -0.020 0.000 1.121 130 F CA -0.867 57.119 58.000 -0.023 0.000 0.997 130 F CB 1.333 40.325 39.000 -0.012 0.000 1.130 130 F HN 0.201 nan 8.300 nan 0.000 0.454 131 K N 1.905 122.370 120.400 0.109 0.000 2.234 131 K HA 0.044 4.364 4.320 0.000 0.000 0.251 131 K C 0.948 177.597 176.600 0.082 0.000 1.011 131 K CA -0.492 55.835 56.287 0.067 0.000 0.889 131 K CB 0.615 33.136 32.500 0.036 0.000 1.011 131 K HN 0.550 nan 8.250 nan 0.000 0.505 132 E N 1.539 121.771 120.200 0.053 0.000 2.058 132 E HA -0.216 4.134 4.350 0.000 0.000 0.194 132 E C 1.561 178.186 176.600 0.041 0.000 0.997 132 E CA 1.981 58.407 56.400 0.044 0.000 0.801 132 E CB -0.564 29.154 29.700 0.031 0.000 0.746 132 E HN 0.645 nan 8.360 nan 0.000 0.450 133 N N -0.298 118.424 118.700 0.037 0.000 2.166 133 N HA -0.111 4.629 4.740 0.000 0.000 0.186 133 N C 1.456 176.990 175.510 0.041 0.000 1.019 133 N CA 2.124 55.193 53.050 0.031 0.000 0.856 133 N CB -0.245 38.257 38.487 0.024 0.000 0.993 133 N HN 0.270 nan 8.380 nan 0.000 0.426 134 G N -1.391 107.449 108.800 0.067 0.000 3.465 134 G HA2 -0.208 3.752 3.960 0.000 0.000 0.196 134 G HA3 -0.208 3.752 3.960 0.000 0.000 0.196 134 G C 0.461 175.446 174.900 0.142 0.000 1.170 134 G CA 0.107 45.262 45.100 0.092 0.000 0.887 134 G HN 0.707 nan 8.290 nan 0.000 0.444 135 T N 0.456 115.060 114.554 0.084 0.000 2.625 135 T HA 0.443 4.793 4.350 0.000 0.000 0.357 135 T C 0.609 175.331 174.700 0.037 0.000 1.053 135 T CA 1.480 63.617 62.100 0.061 0.000 1.037 135 T CB 0.636 69.517 68.868 0.021 0.000 1.123 135 T HN 1.702 nan 8.240 nan 0.000 0.520 136 T N -2.820 111.705 114.554 -0.048 0.000 2.909 136 T HA 0.576 4.926 4.350 0.000 0.000 0.299 136 T C -0.734 173.883 174.700 -0.138 0.000 1.073 136 T CA -0.856 61.134 62.100 -0.183 0.000 0.999 136 T CB 1.871 70.512 68.868 -0.378 0.000 1.098 136 T HN 0.729 nan 8.240 nan 0.000 0.477 137 S N 3.530 119.136 115.700 -0.158 0.000 2.594 137 S HA 0.661 5.131 4.470 0.000 0.000 0.322 137 S C -2.659 171.866 174.600 -0.125 0.000 1.085 137 S CA -1.172 56.968 58.200 -0.099 0.000 1.116 137 S CB 0.467 63.630 63.200 -0.060 0.000 0.979 137 S HN 0.758 nan 8.310 nan 0.000 0.465 138 P HA 0.543 nan 4.420 nan 0.000 0.292 138 P C -1.042 176.245 177.300 -0.022 0.000 1.300 138 P CA -0.791 62.253 63.100 -0.093 0.000 0.900 138 P CB 1.320 32.995 31.700 -0.042 0.000 1.139 139 I N 2.667 123.237 120.570 0.001 0.000 2.359 139 I HA 0.351 4.522 4.170 0.000 0.000 0.294 139 I C 0.062 176.198 176.117 0.031 0.000 0.987 139 I CA -0.842 60.491 61.300 0.056 0.000 1.225 139 I CB 1.142 39.235 38.000 0.155 0.000 1.366 139 I HN 0.084 nan 8.210 nan 0.000 0.466 140 I N 7.648 128.232 120.570 0.022 0.000 2.465 140 I HA 0.513 4.683 4.170 0.000 0.000 0.291 140 I C -0.281 175.830 176.117 -0.009 0.000 1.014 140 I CA -0.654 60.645 61.300 -0.002 0.000 1.093 140 I CB 1.612 39.596 38.000 -0.025 0.000 1.267 140 I HN 0.476 nan 8.210 nan 0.000 0.431 141 I N 1.692 122.231 120.570 -0.053 0.000 2.686 141 I HA 0.554 4.724 4.170 0.000 0.000 0.295 141 I C -0.995 175.047 176.117 -0.125 0.000 1.114 141 I CA -0.653 60.588 61.300 -0.098 0.000 1.038 141 I CB 2.797 40.675 38.000 -0.204 0.000 1.238 141 I HN 0.265 nan 8.210 nan 0.000 0.420 142 D N 5.434 125.794 120.400 -0.067 0.000 2.339 142 D HA 0.341 4.981 4.640 0.000 0.000 0.256 142 D C 0.608 176.873 176.300 -0.059 0.000 1.214 142 D CA 0.099 54.078 54.000 -0.035 0.000 0.877 142 D CB 2.110 42.919 40.800 0.014 0.000 1.111 142 D HN 0.778 nan 8.370 nan 0.000 0.478 143 A N 3.350 126.110 122.820 -0.099 0.000 2.127 143 A HA 0.067 4.387 4.320 0.000 0.000 0.204 143 A C 0.494 177.999 177.584 -0.132 0.000 1.243 143 A CA 0.511 52.482 52.037 -0.110 0.000 0.887 143 A CB 0.447 19.241 19.000 -0.344 0.000 0.933 143 A HN 0.562 nan 8.150 nan 0.000 0.479 144 H N -1.559 117.569 119.070 0.098 0.000 3.046 144 H HA 0.550 5.106 4.556 0.000 0.000 0.363 144 H C -0.373 174.967 175.328 0.020 0.000 1.203 144 H CA -0.431 55.658 56.048 0.069 0.000 1.169 144 H CB 1.637 31.419 29.762 0.033 0.000 1.851 144 H HN 0.313 nan 8.280 nan 0.000 0.546 145 A N 1.751 124.666 122.820 0.159 0.000 2.346 145 A HA 0.447 4.767 4.320 0.000 0.000 0.252 145 A C 1.327 178.929 177.584 0.030 0.000 1.089 145 A CA 0.375 52.457 52.037 0.075 0.000 0.797 145 A CB -0.081 18.959 19.000 0.066 0.000 1.047 145 A HN 0.909 nan 8.150 nan 0.000 0.494 146 I N -1.232 119.330 120.570 -0.013 0.000 4.135 146 I HA -0.368 3.802 4.170 0.000 0.000 0.105 146 I C 0.943 176.967 176.117 -0.156 0.000 0.503 146 I CA 1.730 62.979 61.300 -0.084 0.000 1.179 146 I CB -1.409 36.525 38.000 -0.110 0.000 1.044 146 I HN 1.516 nan 8.210 nan 0.000 0.188 147 G N -0.268 108.446 108.800 -0.143 0.000 2.340 147 G HA2 0.504 4.464 3.960 0.000 0.000 0.300 147 G HA3 0.504 4.464 3.960 0.000 0.000 0.300 147 G C -1.556 173.241 174.900 -0.171 0.000 1.488 147 G CA -0.175 44.816 45.100 -0.181 0.000 0.878 147 G HN 0.214 nan 8.290 nan 0.000 0.618 148 V N 0.095 119.918 119.914 -0.153 0.000 2.604 148 V HA 0.503 4.623 4.120 0.000 0.000 0.305 148 V C 0.422 176.413 176.094 -0.172 0.000 1.043 148 V CA -0.688 61.537 62.300 -0.125 0.000 0.888 148 V CB 1.915 33.722 31.823 -0.025 0.000 0.995 148 V HN 0.881 nan 8.190 nan 0.000 0.429 149 N N 1.209 119.808 118.700 -0.169 0.000 2.257 149 N HA 0.204 4.944 4.740 0.000 0.000 0.200 149 N C 0.091 175.541 175.510 -0.101 0.000 1.163 149 N CA 0.135 53.094 53.050 -0.152 0.000 0.891 149 N CB 1.042 39.437 38.487 -0.154 0.000 1.067 149 N HN 0.597 nan 8.380 nan 0.000 0.497 150 S N -0.214 115.440 115.700 -0.076 0.000 2.567 150 S HA 0.767 5.237 4.470 0.000 0.000 0.270 150 S C -2.108 172.481 174.600 -0.017 0.000 1.152 150 S CA -0.504 57.673 58.200 -0.039 0.000 0.835 150 S CB 1.633 64.825 63.200 -0.013 0.000 1.115 150 S HN 0.130 nan 8.310 nan 0.000 0.459 151 A N 1.783 124.582 122.820 -0.035 0.000 2.512 151 A HA 0.762 5.082 4.320 0.000 0.000 0.294 151 A C -0.755 176.780 177.584 -0.081 0.000 1.054 151 A CA -0.275 51.722 52.037 -0.067 0.000 0.756 151 A CB 1.430 20.262 19.000 -0.280 0.000 1.293 151 A HN 1.128 nan 8.150 nan 0.000 0.395 152 S N 1.443 117.172 115.700 0.049 0.000 2.526 152 S HA 0.765 5.235 4.470 0.000 0.000 0.293 152 S C -1.235 173.481 174.600 0.193 0.000 1.092 152 S CA -0.382 57.907 58.200 0.149 0.000 0.980 152 S CB 0.577 63.960 63.200 0.305 0.000 1.048 152 S HN 0.619 nan 8.310 nan 0.000 0.483 153 W N 2.691 124.108 121.300 0.195 0.000 2.251 153 W HA 0.631 5.291 4.660 0.000 0.000 0.329 153 W C 0.664 177.158 176.519 -0.042 0.000 1.234 153 W CA -0.385 57.036 57.345 0.127 0.000 1.228 153 W CB 0.758 30.245 29.460 0.044 0.000 1.135 153 W HN 0.840 nan 8.180 nan 0.000 0.576 154 A N 3.923 126.655 122.820 -0.146 0.000 2.286 154 A HA 0.652 4.973 4.320 0.000 0.000 0.286 154 A C -2.275 175.110 177.584 -0.331 0.000 1.097 154 A CA -1.464 49.969 52.037 -1.006 0.000 0.821 154 A CB -0.240 17.714 19.000 -1.744 0.000 1.076 154 A HN 0.414 nan 8.150 nan 0.000 0.490 155 P HA 0.309 nan 4.420 nan 0.000 0.270 155 P C -0.396 176.871 177.300 -0.055 0.000 1.223 155 P CA 0.039 63.082 63.100 -0.095 0.000 0.785 155 P CB 0.460 32.151 31.700 -0.014 0.000 0.923 156 A N 1.732 124.515 122.820 -0.062 0.000 2.450 156 A HA 0.298 4.618 4.320 0.000 0.000 0.255 156 A C 0.285 177.912 177.584 0.072 0.000 1.096 156 A CA 0.010 52.078 52.037 0.051 0.000 0.778 156 A CB -0.840 18.141 19.000 -0.031 0.000 1.031 156 A HN 0.566 nan 8.150 nan 0.000 0.494 157 T N 2.515 117.139 114.554 0.116 0.000 2.946 157 T HA 0.328 4.678 4.350 0.000 0.000 0.312 157 T C 0.321 175.062 174.700 0.067 0.000 1.066 157 T CA 0.786 62.939 62.100 0.089 0.000 1.138 157 T CB -0.137 68.786 68.868 0.091 0.000 1.014 157 T HN 0.442 nan 8.240 nan 0.000 0.544 167 T N 0.820 115.371 114.554 -0.005 0.000 2.853 167 T HA 0.241 4.591 4.350 0.000 0.000 0.298 167 T C 1.575 176.252 174.700 -0.039 0.000 0.978 167 T CA 0.415 62.511 62.100 -0.007 0.000 1.152 167 T CB 0.688 69.564 68.868 0.015 0.000 0.914 167 T HN 0.238 nan 8.240 nan 0.000 0.539 168 K N 3.060 123.439 120.400 -0.035 0.000 2.217 168 K HA -0.047 4.273 4.320 0.000 0.000 0.202 168 K C 1.907 178.569 176.600 0.103 0.000 1.051 168 K CA 1.110 57.354 56.287 -0.073 0.000 0.952 168 K CB 0.142 32.586 32.500 -0.093 0.000 0.736 168 K HN 0.642 nan 8.250 nan 0.000 0.453 169 E N 0.625 120.911 120.200 0.142 0.000 2.265 169 E HA -0.121 4.229 4.350 0.000 0.000 0.196 169 E C 1.597 178.257 176.600 0.100 0.000 0.996 169 E CA 1.264 57.738 56.400 0.124 0.000 0.832 169 E CB -0.041 29.681 29.700 0.037 0.000 0.756 169 E HN 0.243 nan 8.360 nan 0.000 0.491 170 S N 0.215 115.963 115.700 0.080 0.000 2.650 170 S HA 0.084 4.554 4.470 0.000 0.000 0.219 170 S C 0.553 175.244 174.600 0.152 0.000 0.960 170 S CA -0.392 57.869 58.200 0.100 0.000 0.925 170 S CB -0.049 63.200 63.200 0.082 0.000 0.775 170 S HN 0.010 nan 8.310 nan 0.000 0.525 171 R N 1.490 122.094 120.500 0.174 0.000 2.234 171 R HA 0.518 4.858 4.340 0.000 0.000 0.324 171 R C -0.460 176.133 176.300 0.488 0.000 1.054 171 R CA -0.039 56.265 56.100 0.341 0.000 0.912 171 R CB 0.765 31.221 30.300 0.262 0.000 1.030 171 R HN 0.319 nan 8.270 nan 0.000 0.455 172 K N 2.640 123.299 120.400 0.431 0.000 2.443 172 K HA 0.566 4.886 4.320 0.000 0.000 0.251 172 K C -1.093 175.675 176.600 0.281 0.000 0.972 172 K CA -0.822 55.641 56.287 0.294 0.000 0.833 172 K CB 1.895 34.494 32.500 0.165 0.000 1.317 172 K HN 0.406 nan 8.250 nan 0.000 0.441 173 F N -2.121 117.942 119.950 0.189 0.000 2.678 173 F HA 0.604 5.131 4.527 0.000 0.000 0.308 173 F C -1.711 174.287 175.800 0.331 0.000 1.118 173 F CA -1.231 56.816 58.000 0.078 0.000 0.959 173 F CB 0.692 39.424 39.000 -0.446 0.000 1.305 173 F HN 0.221 nan 8.300 nan 0.000 0.443 174 V N 2.107 122.429 119.914 0.680 0.000 2.581 174 V HA 0.859 4.979 4.120 0.000 0.000 0.303 174 V C -0.532 175.813 176.094 0.419 0.000 1.041 174 V CA 0.368 62.945 62.300 0.461 0.000 0.907 174 V CB 1.942 33.903 31.823 0.229 0.000 0.994 174 V HN 1.312 nan 8.190 nan 0.000 0.442 175 T N 2.684 117.486 114.554 0.412 0.000 2.940 175 T HA 0.900 5.250 4.350 0.000 0.000 0.288 175 T C -0.145 174.727 174.700 0.286 0.000 1.045 175 T CA -0.370 61.956 62.100 0.376 0.000 1.018 175 T CB 1.798 70.997 68.868 0.551 0.000 1.151 175 T HN 1.352 nan 8.240 nan 0.000 0.529 176 G N -0.978 107.898 108.800 0.126 0.000 2.740 176 G HA2 0.669 4.629 3.960 0.000 0.000 0.296 176 G HA3 0.669 4.629 3.960 0.000 0.000 0.296 176 G C -0.549 174.109 174.900 -0.403 0.000 1.439 176 G CA -0.456 44.578 45.100 -0.110 0.000 1.066 176 G HN 1.032 nan 8.290 nan 0.000 0.527 177 G N -0.557 107.780 108.800 -0.772 0.000 2.816 177 G HA2 0.675 4.635 3.960 0.000 0.000 0.288 177 G HA3 0.675 4.635 3.960 0.000 0.000 0.288 177 G C 0.577 175.258 174.900 -0.365 0.000 1.334 177 G CA 0.217 44.895 45.100 -0.704 0.000 0.978 177 G HN 1.318 nan 8.290 nan 0.000 0.493 178 A N -0.494 122.104 122.820 -0.370 0.000 2.265 178 A HA 0.233 4.553 4.320 0.000 0.000 0.213 178 A C 1.175 178.720 177.584 -0.064 0.000 1.255 178 A CA 1.304 53.061 52.037 -0.466 0.000 0.862 178 A CB -0.314 18.048 19.000 -1.064 0.000 0.852 178 A HN 0.544 nan 8.150 nan 0.000 0.484 179 D N -2.029 118.360 120.400 -0.019 0.000 2.398 179 D HA 0.033 4.673 4.640 0.000 0.000 0.210 179 D C 0.354 176.721 176.300 0.112 0.000 1.094 179 D CA 0.201 54.252 54.000 0.086 0.000 0.839 179 D CB -0.985 39.873 40.800 0.097 0.000 0.963 179 D HN 0.517 nan 8.370 nan 0.000 0.506 180 N N -1.087 117.676 118.700 0.104 0.000 2.984 180 N HA -0.150 4.591 4.740 0.000 0.000 0.227 180 N C -0.575 174.999 175.510 0.106 0.000 0.903 180 N CA 0.405 53.525 53.050 0.115 0.000 0.995 180 N CB -1.221 37.346 38.487 0.134 0.000 1.065 180 N HN 0.227 nan 8.380 nan 0.000 0.585 181 L N 1.300 122.565 121.223 0.070 0.000 2.399 181 L HA 0.635 4.976 4.340 0.000 0.000 0.265 181 L C 0.399 177.314 176.870 0.074 0.000 1.089 181 L CA -0.841 54.054 54.840 0.092 0.000 0.802 181 L CB 1.308 43.449 42.059 0.137 0.000 1.180 181 L HN -0.193 nan 8.230 nan 0.000 0.454 182 V N 1.858 121.763 119.914 -0.015 0.000 2.448 182 V HA 0.426 4.546 4.120 0.000 0.000 0.295 182 V C -0.224 175.745 176.094 -0.209 0.000 1.025 182 V CA -0.726 61.501 62.300 -0.121 0.000 0.859 182 V CB 1.678 33.285 31.823 -0.359 0.000 0.988 182 V HN 0.672 nan 8.190 nan 0.000 0.431 183 K N 4.705 125.050 120.400 -0.092 0.000 2.385 183 K HA 0.729 5.049 4.320 0.000 0.000 0.248 183 K C -1.339 175.036 176.600 -0.375 0.000 0.955 183 K CA -0.724 55.376 56.287 -0.311 0.000 0.816 183 K CB 2.864 35.152 32.500 -0.353 0.000 1.250 183 K HN 0.485 nan 8.250 nan 0.000 0.434 184 I N 1.890 122.096 120.570 -0.607 0.000 2.436 184 I HA 0.369 4.539 4.170 0.000 0.000 0.289 184 I C -1.297 174.482 176.117 -0.563 0.000 1.010 184 I CA -0.744 60.327 61.300 -0.382 0.000 1.098 184 I CB 1.064 38.924 38.000 -0.232 0.000 1.266 184 I HN 0.445 nan 8.210 nan 0.000 0.434 185 W N 5.768 126.899 121.300 -0.282 0.000 2.666 185 W HA 0.622 5.282 4.660 0.000 0.000 0.334 185 W C -0.205 176.222 176.519 -0.152 0.000 1.051 185 W CA -0.740 56.404 57.345 -0.336 0.000 1.224 185 W CB 1.336 30.358 29.460 -0.731 0.000 1.405 185 W HN 0.220 nan 8.180 nan 0.000 0.513 186 K N 2.002 122.541 120.400 0.230 0.000 2.371 186 K HA 0.333 4.653 4.320 0.000 0.000 0.251 186 K C -1.394 175.288 176.600 0.136 0.000 0.934 186 K CA -1.071 55.357 56.287 0.234 0.000 0.798 186 K CB 1.758 34.337 32.500 0.131 0.000 1.204 186 K HN 0.501 nan 8.250 nan 0.000 0.427 187 Y N 3.436 123.626 120.300 -0.182 0.000 2.425 187 Y HA 0.107 4.657 4.550 0.000 0.000 0.331 187 Y C -0.422 175.339 175.900 -0.231 0.000 1.157 187 Y CA 0.219 57.983 58.100 -0.560 0.000 1.372 187 Y CB 0.569 38.604 38.460 -0.709 0.000 1.253 187 Y HN 0.553 nan 8.280 nan 0.000 0.536 188 N N 3.991 122.151 118.700 -0.900 0.000 2.399 188 N HA 0.116 4.856 4.740 0.000 0.000 0.280 188 N C -0.019 174.969 175.510 -0.870 0.000 1.008 188 N CA -0.123 52.546 53.050 -0.635 0.000 0.894 188 N CB 1.833 40.127 38.487 -0.321 0.000 1.273 188 N HN 0.805 nan 8.380 nan 0.000 0.486 189 S N 3.154 118.509 115.700 -0.576 0.000 2.359 189 S HA -0.179 4.291 4.470 0.000 0.000 0.222 189 S C 0.787 175.249 174.600 -0.231 0.000 1.038 189 S CA 1.633 59.629 58.200 -0.340 0.000 1.051 189 S CB -0.193 62.933 63.200 -0.123 0.000 0.944 189 S HN 0.670 nan 8.310 nan 0.000 0.433 190 D N 1.267 121.564 120.400 -0.172 0.000 2.106 190 D HA -0.088 4.552 4.640 0.000 0.000 0.191 190 D C 2.013 178.246 176.300 -0.111 0.000 0.997 190 D CA 1.480 55.413 54.000 -0.111 0.000 0.834 190 D CB -0.363 40.385 40.800 -0.087 0.000 0.956 190 D HN 0.419 nan 8.370 nan 0.000 0.448 191 A N -0.312 122.418 122.820 -0.150 0.000 2.119 191 A HA -0.111 4.209 4.320 0.000 0.000 0.217 191 A C 0.795 178.316 177.584 -0.104 0.000 1.153 191 A CA 0.793 52.763 52.037 -0.112 0.000 0.692 191 A CB -0.047 18.887 19.000 -0.110 0.000 0.799 191 A HN 0.165 nan 8.150 nan 0.000 0.458 192 Q N -1.096 118.600 119.800 -0.174 0.000 2.494 192 Q HA -0.162 4.178 4.340 0.000 0.000 0.272 192 Q C 0.130 176.162 176.000 0.053 0.000 1.145 192 Q CA 1.433 57.206 55.803 -0.051 0.000 0.943 192 Q CB -2.393 26.356 28.738 0.019 0.000 1.338 192 Q HN 0.757 nan 8.270 nan 0.000 0.492 193 T N -2.406 112.091 114.554 -0.095 0.000 2.658 193 T HA 0.500 4.850 4.350 0.000 0.000 0.306 193 T C -1.783 172.914 174.700 -0.005 0.000 1.544 193 T CA -0.589 61.583 62.100 0.120 0.000 0.991 193 T CB 0.652 69.601 68.868 0.135 0.000 1.774 193 T HN 0.078 nan 8.240 nan 0.000 0.479 194 Y N 1.278 121.709 120.300 0.217 0.000 2.313 194 Y HA 0.548 5.098 4.550 0.000 0.000 0.332 194 Y C 0.589 176.611 175.900 0.203 0.000 1.071 194 Y CA -0.170 58.050 58.100 0.201 0.000 1.169 194 Y CB 1.259 39.822 38.460 0.172 0.000 1.192 194 Y HN 0.514 nan 8.280 nan 0.000 0.487 195 V N 2.076 122.174 119.914 0.307 0.000 2.864 195 V HA 0.509 4.629 4.120 0.000 0.000 0.314 195 V C -0.656 175.567 176.094 0.214 0.000 1.073 195 V CA -1.513 60.958 62.300 0.284 0.000 0.956 195 V CB 1.790 33.660 31.823 0.079 0.000 1.023 195 V HN 0.569 nan 8.190 nan 0.000 0.435 196 L N 2.744 123.964 121.223 -0.004 0.000 2.615 196 L HA 0.281 4.621 4.340 0.000 0.000 0.271 196 L C 1.197 177.878 176.870 -0.315 0.000 1.183 196 L CA 1.045 55.562 54.840 -0.540 0.000 0.933 196 L CB -0.099 41.619 42.059 -0.569 0.000 1.199 196 L HN 0.884 nan 8.230 nan 0.000 0.487 197 E N 1.912 121.909 120.200 -0.339 0.000 2.132 197 E HA 0.197 4.547 4.350 0.000 0.000 0.193 197 E C -0.170 176.329 176.600 -0.169 0.000 0.951 197 E CA 0.643 56.948 56.400 -0.159 0.000 0.843 197 E CB 0.479 30.150 29.700 -0.048 0.000 0.807 197 E HN 0.754 nan 8.360 nan 0.000 0.467 198 S N -0.813 114.719 115.700 -0.280 0.000 2.570 198 S HA 0.520 4.990 4.470 0.000 0.000 0.270 198 S C -0.716 173.668 174.600 -0.360 0.000 1.149 198 S CA -0.864 57.192 58.200 -0.240 0.000 0.837 198 S CB 2.285 65.411 63.200 -0.123 0.000 1.124 198 S HN -0.127 nan 8.310 nan 0.000 0.465 199 T N 2.171 116.557 114.554 -0.280 0.000 2.812 199 T HA 0.544 4.894 4.350 0.000 0.000 0.282 199 T C -0.901 173.633 174.700 -0.276 0.000 0.990 199 T CA -0.527 61.406 62.100 -0.277 0.000 0.960 199 T CB 0.454 69.209 68.868 -0.188 0.000 0.948 199 T HN 0.460 nan 8.240 nan 0.000 0.438 200 L N 3.604 124.586 121.223 -0.402 0.000 2.295 200 L HA 0.464 4.804 4.340 0.000 0.000 0.281 200 L C 0.360 177.092 176.870 -0.230 0.000 1.018 200 L CA -0.715 53.794 54.840 -0.551 0.000 0.841 200 L CB 1.033 42.204 42.059 -1.481 0.000 1.218 200 L HN 0.554 nan 8.230 nan 0.000 0.424 201 E N 2.101 122.305 120.200 0.007 0.000 2.266 201 E HA 0.553 4.903 4.350 0.000 0.000 0.277 201 E C 0.620 177.362 176.600 0.238 0.000 1.018 201 E CA -0.172 56.292 56.400 0.107 0.000 0.840 201 E CB 1.992 31.731 29.700 0.064 0.000 1.082 201 E HN 0.816 nan 8.360 nan 0.000 0.395 202 G N 2.421 111.309 108.800 0.148 0.000 4.511 202 G HA2 -0.059 3.901 3.960 0.000 0.000 0.220 202 G HA3 -0.059 3.901 3.960 0.000 0.000 0.220 202 G C -0.339 174.421 174.900 -0.233 0.000 0.733 202 G CA -0.464 44.630 45.100 -0.011 0.000 0.897 202 G HN 0.471 nan 8.290 nan 0.000 0.691 203 H N 0.392 119.516 119.070 0.090 0.000 2.679 203 H HA 0.570 5.126 4.556 0.000 0.000 0.367 203 H C 0.322 175.658 175.328 0.013 0.000 1.162 203 H CA 0.218 56.287 56.048 0.035 0.000 1.181 203 H CB 2.314 32.102 29.762 0.043 0.000 1.693 203 H HN 0.084 nan 8.280 nan 0.000 0.538 204 S N 0.507 116.275 115.700 0.114 0.000 2.523 204 S HA 0.093 4.563 4.470 0.000 0.000 0.217 204 S C 0.304 174.896 174.600 -0.013 0.000 0.996 204 S CA -0.214 58.006 58.200 0.033 0.000 0.921 204 S CB 0.904 64.100 63.200 -0.006 0.000 0.829 204 S HN 0.543 nan 8.310 nan 0.000 0.495 205 D N -0.629 119.758 120.400 -0.021 0.000 2.610 205 D HA 0.300 4.940 4.640 0.000 0.000 0.271 205 D C -1.177 175.101 176.300 -0.037 0.000 1.174 205 D CA -0.796 53.115 54.000 -0.147 0.000 0.949 205 D CB 0.830 41.456 40.800 -0.290 0.000 1.430 205 D HN -0.040 nan 8.370 nan 0.000 0.467 206 W N 0.910 122.133 121.300 -0.128 0.000 2.560 206 W HA 0.056 4.716 4.660 0.000 0.000 0.335 206 W C 0.122 176.485 176.519 -0.261 0.000 1.147 206 W CA -0.478 56.763 57.345 -0.174 0.000 1.277 206 W CB -0.823 28.540 29.460 -0.161 0.000 1.152 206 W HN -0.070 nan 8.180 nan 0.000 0.561 207 V N 6.569 126.446 119.914 -0.061 0.000 2.488 207 V HA 0.157 4.277 4.120 0.000 0.000 0.277 207 V C 1.396 177.399 176.094 -0.151 0.000 1.046 207 V CA -0.449 61.712 62.300 -0.232 0.000 0.986 207 V CB 1.196 32.895 31.823 -0.206 0.000 0.989 207 V HN 0.449 nan 8.190 nan 0.000 0.475 208 R N 1.861 122.260 120.500 -0.168 0.000 2.237 208 R HA 0.268 4.608 4.340 0.000 0.000 0.195 208 R C -0.091 176.180 176.300 -0.048 0.000 0.956 208 R CA 0.299 56.346 56.100 -0.090 0.000 1.029 208 R CB 0.265 30.496 30.300 -0.114 0.000 0.972 208 R HN 0.802 nan 8.270 nan 0.000 0.493 209 D N -0.812 119.547 120.400 -0.068 0.000 2.623 209 D HA 0.282 4.922 4.640 0.000 0.000 0.241 209 D C -1.526 174.769 176.300 -0.009 0.000 1.241 209 D CA -0.480 53.508 54.000 -0.020 0.000 0.788 209 D CB 2.330 43.130 40.800 0.001 0.000 1.413 209 D HN -0.165 nan 8.370 nan 0.000 0.429 210 V N -0.952 118.990 119.914 0.046 0.000 2.888 210 V HA 1.045 5.165 4.120 0.000 0.000 0.309 210 V C -1.237 174.960 176.094 0.172 0.000 1.114 210 V CA -0.755 61.602 62.300 0.096 0.000 0.940 210 V CB 1.270 33.146 31.823 0.087 0.000 1.021 210 V HN 0.859 nan 8.190 nan 0.000 0.426 211 A N 3.870 126.849 122.820 0.264 0.000 2.455 211 A HA 0.759 5.079 4.320 0.000 0.000 0.300 211 A C -1.501 176.467 177.584 0.640 0.000 1.040 211 A CA -0.433 51.856 52.037 0.420 0.000 0.697 211 A CB 1.832 21.034 19.000 0.336 0.000 1.265 211 A HN 1.279 nan 8.150 nan 0.000 0.407 212 W N 2.611 124.156 121.300 0.408 0.000 2.433 212 W HA 0.545 5.205 4.660 0.000 0.000 0.315 212 W C 0.237 176.846 176.519 0.150 0.000 1.087 212 W CA -0.384 57.138 57.345 0.296 0.000 1.205 212 W CB 2.010 31.622 29.460 0.254 0.000 1.288 212 W HN 0.715 nan 8.180 nan 0.000 0.504 213 S N 6.070 121.786 115.700 0.027 0.000 2.564 213 S HA 0.195 4.665 4.470 0.000 0.000 0.278 213 S C -1.026 173.626 174.600 0.087 0.000 1.333 213 S CA -0.991 56.896 58.200 -0.523 0.000 1.048 213 S CB 1.215 63.713 63.200 -1.171 0.000 0.900 213 S HN 0.413 nan 8.310 nan 0.000 0.505 214 P HA 0.055 nan 4.420 nan 0.000 0.251 214 P C 0.496 177.854 177.300 0.096 0.000 1.223 214 P CA 0.066 63.244 63.100 0.129 0.000 0.796 214 P CB -0.352 31.438 31.700 0.150 0.000 1.068 215 T N 1.026 115.607 114.554 0.045 0.000 2.867 215 T HA -0.005 4.345 4.350 0.000 0.000 0.290 215 T C 0.391 175.148 174.700 0.095 0.000 1.025 215 T CA 0.364 62.488 62.100 0.040 0.000 1.146 215 T CB -0.219 68.617 68.868 -0.054 0.000 1.024 215 T HN -0.211 nan 8.240 nan 0.000 0.519 216 V N 7.980 127.944 119.914 0.083 0.000 2.180 216 V HA 0.432 4.552 4.120 0.000 0.000 0.265 216 V C -0.024 176.122 176.094 0.087 0.000 1.214 216 V CA -0.269 62.084 62.300 0.088 0.000 1.130 216 V CB -0.717 31.149 31.823 0.071 0.000 1.266 216 V HN 0.686 nan 8.190 nan 0.000 0.473 217 L N 2.557 123.846 121.223 0.111 0.000 2.614 217 L HA 0.389 4.729 4.340 0.000 0.000 0.264 217 L C 0.621 177.567 176.870 0.127 0.000 0.940 217 L CA -0.675 54.228 54.840 0.106 0.000 0.903 217 L CB 2.307 44.426 42.059 0.100 0.000 1.306 217 L HN 0.249 nan 8.230 nan 0.000 0.410 218 L N 0.759 122.034 121.223 0.087 0.000 3.600 218 L HA -0.379 3.961 4.340 0.000 0.000 0.056 218 L C 1.130 178.038 176.870 0.063 0.000 4.125 218 L CA 1.597 56.475 54.840 0.063 0.000 0.980 218 L CB -0.793 41.294 42.059 0.048 0.000 3.352 218 L HN 0.694 nan 8.230 nan 0.000 0.677 219 R N 0.522 121.056 120.500 0.058 0.000 2.698 219 R HA 0.145 4.485 4.340 0.000 0.000 0.266 219 R C -0.125 176.210 176.300 0.058 0.000 1.026 219 R CA 0.074 56.148 56.100 -0.044 0.000 1.102 219 R CB 0.392 30.565 30.300 -0.213 0.000 0.978 219 R HN 0.280 nan 8.270 nan 0.000 0.436 220 S N 1.276 116.940 115.700 -0.060 0.000 2.565 220 S HA 0.502 4.972 4.470 0.000 0.000 0.290 220 S C -1.133 173.516 174.600 0.082 0.000 1.150 220 S CA -0.571 57.742 58.200 0.189 0.000 1.058 220 S CB 0.778 64.129 63.200 0.252 0.000 1.032 220 S HN 0.339 nan 8.310 nan 0.000 0.510 224 S N 0.457 116.299 115.700 0.237 0.000 2.537 224 S HA 0.886 5.356 4.470 0.000 0.000 0.301 224 S C -0.676 173.954 174.600 0.051 0.000 1.092 224 S CA -0.844 57.486 58.200 0.216 0.000 1.048 224 S CB 1.923 65.437 63.200 0.523 0.000 1.053 224 S HN 1.579 nan 8.310 nan 0.000 0.501 225 V N 1.415 121.256 119.914 -0.122 0.000 2.709 225 V HA 0.799 4.919 4.120 0.000 0.000 0.308 225 V C -0.350 175.524 176.094 -0.367 0.000 1.062 225 V CA -0.250 61.914 62.300 -0.226 0.000 0.901 225 V CB 2.167 33.865 31.823 -0.208 0.000 1.003 225 V HN 1.101 nan 8.190 nan 0.000 0.425 226 S N 2.610 118.069 115.700 -0.402 0.000 2.667 226 S HA 0.420 4.890 4.470 0.000 0.000 0.292 226 S C 0.405 174.786 174.600 -0.365 0.000 1.126 226 S CA -0.318 57.623 58.200 -0.433 0.000 0.881 226 S CB 2.169 65.041 63.200 -0.546 0.000 1.132 226 S HN 0.785 nan 8.310 nan 0.000 0.492 227 Q N 0.796 120.395 119.800 -0.334 0.000 2.297 227 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 227 Q C 0.766 176.603 176.000 -0.271 0.000 0.962 227 Q CA 2.073 57.659 55.803 -0.363 0.000 0.879 227 Q CB -0.157 28.378 28.738 -0.338 0.000 0.947 227 Q HN 0.768 nan 8.270 nan 0.000 0.462 228 D N -0.862 119.423 120.400 -0.190 0.000 2.338 228 D HA -0.084 4.556 4.640 0.000 0.000 0.239 228 D C -0.267 175.992 176.300 -0.069 0.000 1.095 228 D CA 0.059 53.994 54.000 -0.109 0.000 0.888 228 D CB -0.235 40.547 40.800 -0.029 0.000 0.899 228 D HN 0.271 nan 8.370 nan 0.000 0.525 229 R N -1.353 119.078 120.500 -0.115 0.000 3.875 229 R HA -0.152 4.188 4.340 0.000 0.000 0.321 229 R C -0.245 176.077 176.300 0.036 0.000 1.196 229 R CA 1.256 57.321 56.100 -0.057 0.000 0.868 229 R CB -3.018 27.287 30.300 0.008 0.000 1.333 229 R HN 0.586 nan 8.270 nan 0.000 0.522 230 T N -3.599 110.956 114.554 0.002 0.000 2.942 230 T HA 0.637 4.987 4.350 0.000 0.000 0.289 230 T C -0.139 174.544 174.700 -0.027 0.000 1.044 230 T CA -0.687 61.444 62.100 0.051 0.000 1.023 230 T CB 2.667 71.576 68.868 0.068 0.000 1.123 230 T HN 0.275 nan 8.240 nan 0.000 0.512 231 C N 2.460 121.707 119.300 -0.088 0.000 2.364 231 C HA 0.783 5.244 4.460 0.000 0.000 0.324 231 C C -0.660 174.207 174.990 -0.204 0.000 1.234 231 C CA -0.826 58.085 59.018 -0.178 0.000 1.417 231 C CB -1.245 26.267 27.740 -0.380 0.000 2.101 231 C HN 0.912 nan 8.230 nan 0.000 0.466 232 I N 6.435 126.896 120.570 -0.181 0.000 2.493 232 I HA 0.514 4.684 4.170 0.000 0.000 0.298 232 I C -0.345 175.496 176.117 -0.461 0.000 0.998 232 I CA -0.524 60.504 61.300 -0.453 0.000 1.137 232 I CB 1.608 39.174 38.000 -0.724 0.000 1.310 232 I HN 0.450 nan 8.210 nan 0.000 0.445 233 I N 4.769 125.026 120.570 -0.521 0.000 2.354 233 I HA 0.210 4.380 4.170 0.000 0.000 0.286 233 I C -1.002 174.965 176.117 -0.249 0.000 1.007 233 I CA -0.484 60.655 61.300 -0.268 0.000 1.167 233 I CB 0.794 38.617 38.000 -0.295 0.000 1.320 233 I HN 0.499 nan 8.210 nan 0.000 0.458 234 W N 5.483 126.823 121.300 0.067 0.000 2.376 234 W HA 0.540 5.200 4.660 0.000 0.000 0.322 234 W C 0.527 177.229 176.519 0.305 0.000 1.160 234 W CA -0.303 57.127 57.345 0.143 0.000 1.218 234 W CB 1.289 30.720 29.460 -0.049 0.000 1.205 234 W HN 0.458 nan 8.180 nan 0.000 0.559 235 T N -0.136 114.710 114.554 0.487 0.000 2.906 235 T HA 0.623 4.973 4.350 0.000 0.000 0.295 235 T C -1.144 173.433 174.700 -0.204 0.000 1.061 235 T CA -1.110 61.032 62.100 0.071 0.000 1.000 235 T CB 2.265 71.020 68.868 -0.188 0.000 1.103 235 T HN 0.517 nan 8.240 nan 0.000 0.486 236 Q N 0.379 119.803 119.800 -0.626 0.000 2.289 236 Q HA 0.346 4.686 4.340 0.000 0.000 0.270 236 Q C -0.953 174.766 176.000 -0.468 0.000 1.038 236 Q CA -0.691 54.618 55.803 -0.823 0.000 0.812 236 Q CB 1.899 29.582 28.738 -1.759 0.000 1.300 236 Q HN 0.763 nan 8.270 nan 0.000 0.427 237 D N 1.555 121.765 120.400 -0.316 0.000 2.422 237 D HA 0.099 4.739 4.640 0.000 0.000 0.218 237 D C -0.426 175.784 176.300 -0.150 0.000 1.047 237 D CA 0.355 54.242 54.000 -0.188 0.000 0.885 237 D CB 0.656 41.379 40.800 -0.130 0.000 1.035 237 D HN 0.407 nan 8.370 nan 0.000 0.502 238 N N 1.559 120.152 118.700 -0.178 0.000 2.372 238 N HA 0.120 4.860 4.740 0.000 0.000 0.291 238 N C 0.801 176.234 175.510 -0.129 0.000 1.024 238 N CA -0.183 52.795 53.050 -0.120 0.000 0.873 238 N CB 2.574 41.005 38.487 -0.094 0.000 1.206 238 N HN 0.013 nan 8.380 nan 0.000 0.486 239 E N 1.021 121.183 120.200 -0.064 0.000 2.068 239 E HA -0.254 4.097 4.350 0.000 0.000 0.207 239 E C 0.624 177.214 176.600 -0.016 0.000 1.032 239 E CA 1.502 57.890 56.400 -0.020 0.000 0.839 239 E CB 0.096 29.805 29.700 0.014 0.000 0.758 239 E HN 0.535 nan 8.360 nan 0.000 0.457 240 Q N 0.122 119.909 119.800 -0.021 0.000 2.360 240 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 240 Q C 0.860 176.841 176.000 -0.032 0.000 0.915 240 Q CA 0.346 56.143 55.803 -0.009 0.000 0.943 240 Q CB 0.734 29.470 28.738 -0.004 0.000 1.064 240 Q HN 0.141 nan 8.270 nan 0.000 0.511 241 G N 3.264 112.018 108.800 -0.077 0.000 2.651 241 G HA2 0.258 4.218 3.960 0.000 0.000 0.260 241 G HA3 0.258 4.218 3.960 0.000 0.000 0.260 241 G C -2.230 172.605 174.900 -0.109 0.000 1.216 241 G CA -0.668 44.377 45.100 -0.092 0.000 0.913 241 G HN 0.018 nan 8.290 nan 0.000 0.535 242 P HA 0.167 nan 4.420 nan 0.000 0.276 242 P C -1.250 176.027 177.300 -0.038 0.000 1.244 242 P CA -0.481 62.624 63.100 0.008 0.000 0.801 242 P CB 1.046 32.767 31.700 0.034 0.000 1.006 243 W N 1.369 122.685 121.300 0.026 0.000 2.433 243 W HA 0.409 5.069 4.660 0.000 0.000 0.315 243 W C 0.880 177.500 176.519 0.168 0.000 1.087 243 W CA -0.257 57.137 57.345 0.081 0.000 1.205 243 W CB 1.165 30.669 29.460 0.074 0.000 1.288 243 W HN 0.251 nan 8.180 nan 0.000 0.504 244 K N 4.136 124.727 120.400 0.318 0.000 2.234 244 K HA 0.190 4.510 4.320 0.000 0.000 0.282 244 K C -0.118 176.571 176.600 0.149 0.000 1.039 244 K CA -0.566 55.837 56.287 0.192 0.000 0.928 244 K CB 0.676 33.217 32.500 0.069 0.000 1.039 244 K HN 0.454 nan 8.250 nan 0.000 0.470 245 K N 3.022 123.413 120.400 -0.015 0.000 2.258 245 K HA 0.142 4.462 4.320 0.000 0.000 0.284 245 K C -1.367 175.048 176.600 -0.307 0.000 1.051 245 K CA -0.150 55.880 56.287 -0.428 0.000 0.923 245 K CB 1.054 33.303 32.500 -0.419 0.000 1.046 245 K HN 0.515 nan 8.250 nan 0.000 0.474 246 T N 5.503 119.831 114.554 -0.377 0.000 2.985 246 T HA 0.244 4.594 4.350 0.000 0.000 0.315 246 T C -0.261 174.290 174.700 -0.247 0.000 1.001 246 T CA -0.656 61.330 62.100 -0.190 0.000 1.016 246 T CB 0.479 69.344 68.868 -0.004 0.000 0.993 246 T HN 0.528 nan 8.240 nan 0.000 0.454 247 L N 3.571 124.666 121.223 -0.212 0.000 2.540 247 L HA 0.078 4.418 4.340 0.000 0.000 0.276 247 L C 1.723 178.487 176.870 -0.176 0.000 1.212 247 L CA -0.335 54.381 54.840 -0.207 0.000 0.893 247 L CB 0.424 42.397 42.059 -0.144 0.000 1.138 247 L HN 0.578 nan 8.230 nan 0.000 0.491 248 L N 3.871 124.932 121.223 -0.269 0.000 2.079 248 L HA -0.135 4.205 4.340 0.000 0.000 0.210 248 L C 0.833 177.550 176.870 -0.254 0.000 1.081 248 L CA 1.810 56.420 54.840 -0.382 0.000 0.752 248 L CB -0.252 41.452 42.059 -0.591 0.000 0.896 248 L HN 0.735 nan 8.230 nan 0.000 0.433 249 K N -2.677 117.620 120.400 -0.172 0.000 2.562 249 K HA 0.210 4.530 4.320 0.000 0.000 0.267 249 K C 0.196 176.744 176.600 -0.086 0.000 0.938 249 K CA -0.547 55.673 56.287 -0.111 0.000 0.840 249 K CB 0.870 33.273 32.500 -0.162 0.000 1.390 249 K HN -0.111 nan 8.250 nan 0.000 0.428 250 E N 0.578 120.744 120.200 -0.057 0.000 2.209 250 E HA -0.170 4.180 4.350 0.000 0.000 0.196 250 E C -0.535 176.028 176.600 -0.062 0.000 0.993 250 E CA 1.503 57.871 56.400 -0.052 0.000 0.819 250 E CB 0.075 29.755 29.700 -0.034 0.000 0.745 250 E HN 0.538 nan 8.360 nan 0.000 0.477 251 E N 0.699 120.846 120.200 -0.088 0.000 2.212 251 E HA 0.274 4.624 4.350 0.000 0.000 0.270 251 E C -0.634 175.901 176.600 -0.108 0.000 0.956 251 E CA -0.686 55.659 56.400 -0.090 0.000 0.825 251 E CB 0.888 30.531 29.700 -0.095 0.000 1.167 251 E HN -0.141 nan 8.360 nan 0.000 0.400 252 K N 1.140 121.510 120.400 -0.051 0.000 2.380 252 K HA 0.127 4.447 4.320 0.000 0.000 0.267 252 K C -0.347 176.243 176.600 -0.017 0.000 0.990 252 K CA 0.042 56.337 56.287 0.014 0.000 0.946 252 K CB 0.245 32.755 32.500 0.017 0.000 0.937 252 K HN 0.336 nan 8.250 nan 0.000 0.491 253 F N 2.685 122.618 119.950 -0.029 0.000 2.403 253 F HA 0.078 4.605 4.527 0.000 0.000 0.320 253 F C -0.726 175.070 175.800 -0.008 0.000 1.176 253 F CA -1.686 56.312 58.000 -0.003 0.000 1.206 253 F CB 0.156 39.151 39.000 -0.008 0.000 1.235 253 F HN 0.502 nan 8.300 nan 0.000 0.565 254 P HA -0.175 nan 4.420 nan 0.000 0.216 254 P C 0.022 177.376 177.300 0.089 0.000 1.153 254 P CA 1.652 64.813 63.100 0.102 0.000 0.858 254 P CB 0.403 32.164 31.700 0.101 0.000 0.789 255 D N -2.080 118.386 120.400 0.110 0.000 2.714 255 D HA 0.232 4.872 4.640 0.000 0.000 0.278 255 D C -0.548 175.729 176.300 -0.039 0.000 1.102 255 D CA -0.903 53.121 54.000 0.040 0.000 1.108 255 D CB 2.321 43.161 40.800 0.067 0.000 1.444 255 D HN -0.352 nan 8.370 nan 0.000 0.568 256 V N 1.136 120.958 119.914 -0.154 0.000 2.901 256 V HA 0.075 4.195 4.120 0.000 0.000 0.307 256 V C 0.371 176.156 176.094 -0.514 0.000 1.084 256 V CA 0.321 62.375 62.300 -0.411 0.000 1.184 256 V CB 0.300 31.716 31.823 -0.678 0.000 0.941 256 V HN 0.266 nan 8.190 nan 0.000 0.493 257 L N 3.054 123.923 121.223 -0.589 0.000 2.317 257 L HA 0.348 4.688 4.340 0.000 0.000 0.281 257 L C -0.021 176.515 176.870 -0.556 0.000 1.024 257 L CA -0.111 54.442 54.840 -0.479 0.000 0.810 257 L CB 1.663 43.453 42.059 -0.450 0.000 1.240 257 L HN 0.754 nan 8.230 nan 0.000 0.427 258 W N 1.017 122.243 121.300 -0.123 0.000 2.866 258 W HA 0.255 4.915 4.660 0.000 0.000 0.258 258 W C 0.611 177.071 176.519 -0.098 0.000 1.183 258 W CA -0.291 56.992 57.345 -0.103 0.000 1.451 258 W CB 0.583 29.995 29.460 -0.080 0.000 0.959 258 W HN 0.261 nan 8.180 nan 0.000 0.622 259 R N 0.130 120.699 120.500 0.115 0.000 2.774 259 R HA 0.761 5.101 4.340 0.000 0.000 0.272 259 R C -1.086 175.189 176.300 -0.043 0.000 1.000 259 R CA -0.839 55.287 56.100 0.042 0.000 0.906 259 R CB 1.396 31.737 30.300 0.069 0.000 1.227 259 R HN -0.141 nan 8.270 nan 0.000 0.468 260 A N 0.321 123.097 122.820 -0.074 0.000 2.475 260 A HA 0.722 5.042 4.320 0.000 0.000 0.301 260 A C -1.089 176.390 177.584 -0.174 0.000 1.059 260 A CA -0.610 51.315 52.037 -0.187 0.000 0.710 260 A CB 2.055 20.896 19.000 -0.265 0.000 1.288 260 A HN 0.566 nan 8.150 nan 0.000 0.408 261 S N 0.681 116.223 115.700 -0.263 0.000 2.566 261 S HA 0.655 5.125 4.470 0.000 0.000 0.273 261 S C -1.754 172.726 174.600 -0.200 0.000 1.157 261 S CA -0.408 57.709 58.200 -0.138 0.000 0.938 261 S CB 0.434 63.638 63.200 0.007 0.000 1.087 261 S HN 0.648 nan 8.310 nan 0.000 0.474 262 W N 3.072 124.452 121.300 0.134 0.000 2.375 262 W HA 0.568 5.228 4.660 0.000 0.000 0.336 262 W C 0.888 177.480 176.519 0.122 0.000 1.160 262 W CA -0.548 56.878 57.345 0.135 0.000 1.266 262 W CB 1.140 30.693 29.460 0.156 0.000 1.195 262 W HN 0.769 nan 8.180 nan 0.000 0.599 263 S N 1.440 117.361 115.700 0.368 0.000 2.617 263 S HA 0.275 4.745 4.470 0.000 0.000 0.269 263 S C 0.753 175.483 174.600 0.217 0.000 1.292 263 S CA -0.713 57.627 58.200 0.233 0.000 1.010 263 S CB 0.765 64.077 63.200 0.185 0.000 0.944 263 S HN 0.564 nan 8.310 nan 0.000 0.536 264 L N 0.889 122.199 121.223 0.145 0.000 2.131 264 L HA 0.018 4.358 4.340 0.000 0.000 0.210 264 L C 1.121 178.052 176.870 0.102 0.000 1.092 264 L CA 0.901 55.810 54.840 0.114 0.000 0.759 264 L CB -0.951 41.143 42.059 0.059 0.000 0.903 264 L HN 0.917 nan 8.230 nan 0.000 0.435 265 S N -2.412 113.347 115.700 0.099 0.000 2.541 265 S HA 0.668 5.138 4.470 0.000 0.000 0.271 265 S C 0.242 174.897 174.600 0.091 0.000 1.133 265 S CA -0.114 58.134 58.200 0.081 0.000 0.876 265 S CB 2.247 65.482 63.200 0.058 0.000 1.105 265 S HN 0.306 nan 8.310 nan 0.000 0.470 266 G N 1.693 110.539 108.800 0.077 0.000 2.234 266 G HA2 -0.262 3.698 3.960 0.000 0.000 0.235 266 G HA3 -0.262 3.698 3.960 0.000 0.000 0.235 266 G C 0.317 175.279 174.900 0.105 0.000 0.997 266 G CA 0.276 45.423 45.100 0.079 0.000 0.623 266 G HN 1.885 nan 8.290 nan 0.000 0.514 267 N N -1.161 117.623 118.700 0.140 0.000 2.727 267 N HA -0.144 4.596 4.740 0.000 0.000 0.251 267 N C -0.101 175.676 175.510 0.445 0.000 1.040 267 N CA 1.091 54.262 53.050 0.203 0.000 0.712 267 N CB -1.237 37.216 38.487 -0.057 0.000 0.912 267 N HN 1.159 nan 8.380 nan 0.000 0.545 268 V N 1.420 121.583 119.914 0.416 0.000 2.407 268 V HA 0.464 4.584 4.120 0.000 0.000 0.278 268 V C 0.697 177.000 176.094 0.347 0.000 1.037 268 V CA -0.853 61.681 62.300 0.390 0.000 0.900 268 V CB 1.448 33.412 31.823 0.236 0.000 0.983 268 V HN 0.327 nan 8.190 nan 0.000 0.459 269 L N 4.887 126.259 121.223 0.249 0.000 2.334 269 L HA 0.814 5.155 4.340 0.000 0.000 0.277 269 L C 0.269 177.148 176.870 0.015 0.000 1.075 269 L CA 0.122 54.855 54.840 -0.179 0.000 0.804 269 L CB 1.359 43.088 42.059 -0.551 0.000 1.174 269 L HN 0.752 nan 8.230 nan 0.000 0.438 270 A N 5.423 128.193 122.820 -0.083 0.000 2.340 270 A HA 0.609 4.929 4.320 0.000 0.000 0.297 270 A C -1.274 176.298 177.584 -0.021 0.000 1.195 270 A CA -0.476 51.570 52.037 0.014 0.000 0.769 270 A CB 0.719 19.728 19.000 0.015 0.000 1.163 270 A HN 0.650 nan 8.150 nan 0.000 0.472 271 L N 2.060 123.322 121.223 0.066 0.000 2.343 271 L HA 0.741 5.081 4.340 0.000 0.000 0.275 271 L C 0.014 176.898 176.870 0.023 0.000 1.056 271 L CA 0.439 55.278 54.840 -0.001 0.000 0.804 271 L CB 1.937 44.009 42.059 0.022 0.000 1.203 271 L HN 0.511 nan 8.230 nan 0.000 0.440 272 S N 2.292 117.989 115.700 -0.005 0.000 2.647 272 S HA 0.811 5.281 4.470 0.000 0.000 0.300 272 S C -0.123 174.528 174.600 0.084 0.000 1.129 272 S CA -0.410 57.826 58.200 0.061 0.000 1.029 272 S CB 1.429 64.681 63.200 0.087 0.000 1.007 272 S HN 0.963 nan 8.310 nan 0.000 0.484 273 G N 1.142 110.009 108.800 0.112 0.000 2.932 273 G HA2 0.585 4.545 3.960 0.000 0.000 0.283 273 G HA3 0.585 4.545 3.960 0.000 0.000 0.283 273 G C 0.886 175.949 174.900 0.273 0.000 1.336 273 G CA -0.335 44.837 45.100 0.121 0.000 1.056 273 G HN 0.710 nan 8.290 nan 0.000 0.522 274 G N -0.277 108.670 108.800 0.245 0.000 2.422 274 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 274 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 274 G C 1.051 176.062 174.900 0.184 0.000 1.140 274 G CA 1.392 46.686 45.100 0.323 0.000 0.775 274 G HN 0.670 nan 8.290 nan 0.000 0.545 275 D N -0.239 120.244 120.400 0.140 0.000 2.348 275 D HA -0.026 4.614 4.640 0.000 0.000 0.248 275 D C 0.971 177.325 176.300 0.089 0.000 1.142 275 D CA -0.060 54.001 54.000 0.103 0.000 0.904 275 D CB -0.952 39.908 40.800 0.100 0.000 0.901 275 D HN 0.268 nan 8.370 nan 0.000 0.523 276 N N -1.184 117.576 118.700 0.101 0.000 2.725 276 N HA -0.269 4.471 4.740 0.000 0.000 0.249 276 N C -0.849 174.701 175.510 0.067 0.000 1.103 276 N CA 0.926 54.018 53.050 0.071 0.000 0.707 276 N CB -0.657 37.853 38.487 0.039 0.000 1.043 276 N HN 0.275 nan 8.380 nan 0.000 0.553 277 K N -0.670 119.785 120.400 0.091 0.000 2.208 277 K HA 0.733 5.053 4.320 0.000 0.000 0.247 277 K C -1.107 175.552 176.600 0.098 0.000 0.953 277 K CA -0.782 55.559 56.287 0.090 0.000 0.837 277 K CB 1.694 34.260 32.500 0.111 0.000 1.131 277 K HN -0.038 nan 8.250 nan 0.000 0.431 278 V N 2.949 122.915 119.914 0.087 0.000 2.443 278 V HA 0.425 4.545 4.120 0.000 0.000 0.293 278 V C -0.752 175.391 176.094 0.081 0.000 1.021 278 V CA -0.799 61.549 62.300 0.081 0.000 0.848 278 V CB 1.512 33.368 31.823 0.056 0.000 0.998 278 V HN 0.977 nan 8.190 nan 0.000 0.424 279 T N 3.723 118.342 114.554 0.109 0.000 2.855 279 T HA 0.823 5.173 4.350 0.000 0.000 0.281 279 T C -0.643 174.014 174.700 -0.072 0.000 1.007 279 T CA -0.712 61.388 62.100 0.000 0.000 1.009 279 T CB 1.625 70.571 68.868 0.131 0.000 0.983 279 T HN 0.324 nan 8.240 nan 0.000 0.455 280 L N 2.077 123.120 121.223 -0.300 0.000 2.317 280 L HA 0.705 5.045 4.340 0.000 0.000 0.281 280 L C -1.121 175.558 176.870 -0.319 0.000 1.024 280 L CA -0.914 53.834 54.840 -0.154 0.000 0.810 280 L CB 1.324 43.336 42.059 -0.078 0.000 1.240 280 L HN 0.709 nan 8.230 nan 0.000 0.427 281 W N 2.308 123.690 121.300 0.137 0.000 3.032 281 W HA 0.631 5.291 4.660 0.000 0.000 0.335 281 W C -0.682 176.078 176.519 0.402 0.000 1.154 281 W CA -0.695 56.807 57.345 0.262 0.000 1.204 281 W CB 1.812 31.454 29.460 0.302 0.000 1.416 281 W HN 0.321 nan 8.180 nan 0.000 0.521 282 K N 0.072 120.846 120.400 0.624 0.000 2.482 282 K HA 0.641 4.961 4.320 0.000 0.000 0.257 282 K C -1.199 175.344 176.600 -0.095 0.000 0.969 282 K CA -1.109 55.377 56.287 0.332 0.000 0.842 282 K CB 2.798 35.389 32.500 0.151 0.000 1.359 282 K HN 0.453 nan 8.250 nan 0.000 0.441 283 E N 1.609 121.423 120.200 -0.643 0.000 2.197 283 E HA 0.107 4.457 4.350 0.000 0.000 0.281 283 E C -0.906 175.453 176.600 -0.401 0.000 0.995 283 E CA -0.674 55.134 56.400 -0.986 0.000 0.808 283 E CB 0.873 29.827 29.700 -1.244 0.000 1.093 283 E HN 0.673 nan 8.360 nan 0.000 0.394 284 N N 3.136 121.656 118.700 -0.300 0.000 2.530 284 N HA 0.134 4.874 4.740 0.000 0.000 0.283 284 N C 0.952 176.392 175.510 -0.116 0.000 1.238 284 N CA -0.568 52.396 53.050 -0.144 0.000 0.971 284 N CB 0.449 38.889 38.487 -0.078 0.000 1.195 284 N HN 0.453 nan 8.380 nan 0.000 0.583 285 L N -0.780 120.404 121.223 -0.065 0.000 2.013 285 L HA -0.146 4.194 4.340 0.000 0.000 0.212 285 L C 1.430 178.277 176.870 -0.038 0.000 1.073 285 L CA 1.454 56.269 54.840 -0.042 0.000 0.753 285 L CB -0.490 41.554 42.059 -0.025 0.000 0.890 285 L HN 0.595 nan 8.230 nan 0.000 0.432 286 E N 0.484 120.662 120.200 -0.036 0.000 2.533 286 E HA -0.094 4.256 4.350 0.000 0.000 0.203 286 E C 1.548 178.131 176.600 -0.028 0.000 1.101 286 E CA 0.815 57.201 56.400 -0.023 0.000 0.894 286 E CB -0.643 29.050 29.700 -0.012 0.000 0.843 286 E HN 0.563 nan 8.360 nan 0.000 0.552 287 G N 1.195 109.960 108.800 -0.057 0.000 2.168 287 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 287 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 287 G C 0.299 175.152 174.900 -0.078 0.000 0.997 287 G CA 0.967 46.032 45.100 -0.059 0.000 0.708 287 G HN 0.310 nan 8.290 nan 0.000 0.520 288 K N -1.579 118.755 120.400 -0.110 0.000 2.245 288 K HA 0.619 4.939 4.320 0.000 0.000 0.234 288 K C -0.595 175.875 176.600 -0.216 0.000 1.021 288 K CA -0.945 55.322 56.287 -0.034 0.000 0.898 288 K CB 1.034 33.564 32.500 0.051 0.000 1.163 288 K HN 0.114 nan 8.250 nan 0.000 0.459 289 W N 1.641 123.001 121.300 0.101 0.000 2.520 289 W HA 0.280 4.940 4.660 0.000 0.000 0.323 289 W C -0.123 176.576 176.519 0.300 0.000 1.062 289 W CA -0.265 57.186 57.345 0.177 0.000 1.215 289 W CB 1.137 30.651 29.460 0.090 0.000 1.340 289 W HN 0.542 nan 8.180 nan 0.000 0.516 290 E N 1.632 122.168 120.200 0.560 0.000 2.429 290 E HA 0.560 4.910 4.350 0.000 0.000 0.276 290 E C -2.867 173.952 176.600 0.364 0.000 0.953 290 E CA -2.753 53.933 56.400 0.477 0.000 0.787 290 E CB 1.929 31.750 29.700 0.201 0.000 1.307 290 E HN -0.058 nan 8.360 nan 0.000 0.458 291 P HA -0.036 nan 4.420 nan 0.000 0.264 291 P C -0.287 176.952 177.300 -0.101 0.000 1.183 291 P CA 0.476 63.394 63.100 -0.303 0.000 0.763 291 P CB 0.721 32.208 31.700 -0.355 0.000 0.807 292 A N 3.169 125.929 122.820 -0.100 0.000 2.267 292 A HA 0.456 4.776 4.320 0.000 0.000 0.213 292 A C 0.939 178.493 177.584 -0.051 0.000 1.192 292 A CA 0.922 52.950 52.037 -0.015 0.000 0.851 292 A CB -0.302 18.733 19.000 0.058 0.000 0.881 292 A HN 0.597 nan 8.150 nan 0.000 0.494 293 G N 0.534 109.266 108.800 -0.113 0.000 2.659 293 G HA2 0.455 4.415 3.960 0.000 0.000 0.291 293 G HA3 0.455 4.415 3.960 0.000 0.000 0.291 293 G C -0.633 174.159 174.900 -0.181 0.000 1.379 293 G CA -0.154 44.881 45.100 -0.108 0.000 1.254 293 G HN 0.625 nan 8.290 nan 0.000 0.590 294 E N 0.813 120.910 120.200 -0.173 0.000 0.724 294 E HA -0.184 4.166 4.350 0.000 0.000 0.339 294 E C 0.299 176.622 176.600 -0.460 0.000 0.770 294 E CA 0.055 56.306 56.400 -0.249 0.000 1.262 294 E CB -0.986 28.591 29.700 -0.205 0.000 0.520 294 E HN 0.374 nan 8.360 nan 0.000 0.346 295 V N 2.997 122.692 119.914 -0.365 0.000 3.432 295 V HA 0.068 4.188 4.120 0.000 0.000 0.304 295 V C 0.932 176.732 176.094 -0.490 0.000 1.107 295 V CA 0.338 62.409 62.300 -0.383 0.000 1.153 295 V CB 0.446 32.134 31.823 -0.226 0.000 1.072 295 V HN 0.680 nan 8.190 nan 0.000 0.485 296 H N 0.000 119.028 119.070 -0.070 0.000 2.539 296 H HA 0.000 4.556 4.556 0.000 0.000 0.296 296 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 296 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 296 H HN 0.000 nan 8.280 nan 0.000 0.496