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 3b4f_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.364 175.328 0.060 0.000 0.993 4 H CA 0.000 56.071 56.048 0.039 0.000 1.023 4 H CB 0.000 29.778 29.762 0.026 0.000 1.292 5 W N 1.723 123.158 121.300 0.224 0.000 2.158 5 W HA 0.498 5.151 4.660 -0.011 0.000 0.339 5 W C -0.474 176.100 176.519 0.091 0.000 1.294 5 W CA 0.394 57.801 57.345 0.102 0.000 1.231 5 W CB -0.121 29.252 29.460 -0.144 0.000 1.143 5 W HN 0.677 nan 8.180 nan 0.000 0.571 6 G N 1.714 110.678 108.800 0.273 0.000 2.772 6 G HA2 0.408 4.337 3.960 -0.053 0.000 0.284 6 G HA3 0.408 4.337 3.960 -0.053 0.000 0.284 6 G C -1.628 173.265 174.900 -0.012 0.000 1.217 6 G CA -0.695 44.371 45.100 -0.057 0.000 0.831 6 G HN 0.495 nan 8.290 nan 0.000 0.523 7 Y N 0.493 120.807 120.300 0.023 0.000 2.527 7 Y HA 0.417 4.927 4.550 -0.066 0.000 0.247 7 Y C 1.663 177.511 175.900 -0.086 0.000 1.138 7 Y CA -0.106 58.000 58.100 0.010 0.000 1.228 7 Y CB 1.087 39.549 38.460 0.004 0.000 1.252 7 Y HN 0.637 nan 8.280 nan 0.000 0.531 8 G N 0.127 108.931 108.800 0.006 0.000 2.588 8 G HA2 0.078 4.007 3.960 -0.053 0.000 0.281 8 G HA3 0.078 4.007 3.960 -0.053 0.000 0.281 8 G C 0.895 175.763 174.900 -0.054 0.000 1.236 8 G CA -0.378 44.715 45.100 -0.011 0.000 0.969 8 G HN 0.054 nan 8.290 nan 0.000 0.504 9 K N -1.013 119.319 120.400 -0.113 0.000 2.209 9 K HA -0.101 4.187 4.320 -0.053 0.000 0.204 9 K C 1.796 178.203 176.600 -0.322 0.000 1.048 9 K CA 1.243 57.388 56.287 -0.236 0.000 0.940 9 K CB -0.043 32.242 32.500 -0.357 0.000 0.729 9 K HN 0.647 nan 8.250 nan 0.000 0.451 10 H N -1.066 117.940 119.070 -0.107 0.000 2.592 10 H HA 0.037 4.560 4.556 -0.055 0.000 0.265 10 H C 0.690 175.619 175.328 -0.665 0.000 0.955 10 H CA 0.660 56.501 56.048 -0.345 0.000 1.175 10 H CB 0.367 30.017 29.762 -0.186 0.000 1.433 10 H HN 0.284 nan 8.280 nan 0.000 0.537 11 N N -0.502 118.055 118.700 -0.239 0.000 2.167 11 N HA 0.105 4.813 4.740 -0.053 0.000 0.234 11 N C 0.608 176.232 175.510 0.191 0.000 1.312 11 N CA 0.192 53.203 53.050 -0.065 0.000 0.861 11 N CB 0.029 38.532 38.487 0.028 0.000 1.217 11 N HN 0.151 nan 8.380 nan 0.000 0.504 12 G N 1.175 110.019 108.800 0.074 0.000 2.535 12 G HA2 0.340 4.269 3.960 -0.053 0.000 0.282 12 G HA3 0.340 4.269 3.960 -0.053 0.000 0.282 12 G C -1.499 172.970 174.900 -0.718 0.000 1.350 12 G CA -1.261 43.768 45.100 -0.119 0.000 1.039 12 G HN -0.106 nan 8.290 nan 0.000 0.509 13 P HA -0.139 nan 4.420 nan 0.000 0.218 13 P C 1.125 177.952 177.300 -0.787 0.000 1.152 13 P CA 1.500 63.545 63.100 -1.759 0.000 0.857 13 P CB 0.159 31.212 31.700 -1.077 0.000 0.787 14 E N -2.629 117.318 120.200 -0.422 0.000 2.476 14 E HA -0.045 4.273 4.350 -0.053 0.000 0.191 14 E C 1.355 177.870 176.600 -0.143 0.000 1.064 14 E CA 0.159 56.426 56.400 -0.222 0.000 0.866 14 E CB -0.363 29.207 29.700 -0.217 0.000 0.952 14 E HN 0.494 nan 8.360 nan 0.000 0.492 15 H N -1.565 117.475 119.070 -0.051 0.000 2.595 15 H HA 0.015 4.541 4.556 -0.051 0.000 0.265 15 H C 0.800 176.224 175.328 0.160 0.000 0.953 15 H CA 0.251 56.334 56.048 0.059 0.000 1.197 15 H CB 0.285 30.090 29.762 0.071 0.000 1.438 15 H HN 0.316 nan 8.280 nan 0.000 0.531 16 W N 1.808 123.198 121.300 0.151 0.000 2.374 16 W HA -0.142 4.487 4.660 -0.052 0.000 0.288 16 W C 2.441 179.035 176.519 0.125 0.000 1.218 16 W CA 1.359 58.788 57.345 0.139 0.000 1.245 16 W CB -1.234 28.262 29.460 0.060 0.000 1.126 16 W HN 0.563 nan 8.180 nan 0.000 0.545 17 H N -0.631 118.603 119.070 0.272 0.000 2.457 17 H HA -0.065 4.460 4.556 -0.052 0.000 0.297 17 H C 1.832 177.219 175.328 0.098 0.000 1.092 17 H CA 1.949 58.094 56.048 0.162 0.000 1.309 17 H CB -0.572 29.238 29.762 0.081 0.000 1.382 17 H HN 0.036 nan 8.280 nan 0.000 0.535 18 K N 0.140 120.233 120.400 -0.511 0.000 2.025 18 K HA -0.105 4.184 4.320 -0.053 0.000 0.207 18 K C 1.515 177.976 176.600 -0.233 0.000 1.049 18 K CA 1.465 57.524 56.287 -0.380 0.000 0.933 18 K CB 0.089 32.382 32.500 -0.345 0.000 0.714 18 K HN 0.332 nan 8.250 nan 0.000 0.438 19 D N -0.526 119.713 120.400 -0.269 0.000 2.249 19 D HA -0.010 4.598 4.640 -0.053 0.000 0.205 19 D C -0.230 175.560 176.300 -0.851 0.000 0.962 19 D CA 0.880 54.528 54.000 -0.588 0.000 0.860 19 D CB 0.322 40.653 40.800 -0.782 0.000 0.955 19 D HN 0.038 nan 8.370 nan 0.000 0.505 20 F N -0.314 119.624 119.950 -0.021 0.000 2.686 20 F HA 0.304 4.798 4.527 -0.055 0.000 0.365 20 F C -1.817 174.006 175.800 0.039 0.000 1.196 20 F CA -2.058 55.932 58.000 -0.015 0.000 1.198 20 F CB 1.898 40.853 39.000 -0.075 0.000 1.454 20 F HN -0.241 nan 8.300 nan 0.000 0.539 21 P HA -0.191 nan 4.420 nan 0.000 0.219 21 P C 1.981 179.366 177.300 0.142 0.000 1.146 21 P CA 1.024 64.206 63.100 0.137 0.000 0.808 21 P CB 0.362 32.109 31.700 0.079 0.000 0.779 22 I N -0.260 120.392 120.570 0.137 0.000 2.800 22 I HA -0.198 3.941 4.170 -0.053 0.000 0.266 22 I C 1.890 178.078 176.117 0.120 0.000 1.249 22 I CA 0.543 61.909 61.300 0.110 0.000 1.458 22 I CB -0.935 37.119 38.000 0.090 0.000 1.093 22 I HN -0.139 nan 8.210 nan 0.000 0.466 23 A N -0.271 122.650 122.820 0.168 0.000 2.076 23 A HA -0.210 4.079 4.320 -0.053 0.000 0.220 23 A C 2.070 179.725 177.584 0.117 0.000 1.160 23 A CA 1.523 53.667 52.037 0.178 0.000 0.653 23 A CB -0.465 18.702 19.000 0.279 0.000 0.801 23 A HN 0.503 nan 8.150 nan 0.000 0.455 24 K N -0.223 120.233 120.400 0.094 0.000 2.498 24 K HA 0.241 4.530 4.320 -0.053 0.000 0.207 24 K C 0.923 177.548 176.600 0.042 0.000 1.033 24 K CA 0.083 56.395 56.287 0.041 0.000 1.138 24 K CB 0.588 33.091 32.500 0.006 0.000 0.860 24 K HN 0.393 nan 8.250 nan 0.000 0.490 25 G N 0.807 109.643 108.800 0.060 0.000 2.553 25 G HA2 -0.022 3.907 3.960 -0.053 0.000 0.278 25 G HA3 -0.022 3.907 3.960 -0.053 0.000 0.278 25 G C 0.505 175.437 174.900 0.053 0.000 1.349 25 G CA -0.311 44.822 45.100 0.056 0.000 1.037 25 G HN 0.082 nan 8.290 nan 0.000 0.508 26 E N -0.631 119.603 120.200 0.055 0.000 2.447 26 E HA 0.006 4.325 4.350 -0.053 0.000 0.195 26 E C 1.184 177.831 176.600 0.078 0.000 1.028 26 E CA 0.242 56.676 56.400 0.056 0.000 0.876 26 E CB 0.375 30.104 29.700 0.048 0.000 0.885 26 E HN 0.631 nan 8.360 nan 0.000 0.500 27 R N 0.529 121.087 120.500 0.097 0.000 2.701 27 R HA 0.272 4.580 4.340 -0.053 0.000 0.281 27 R C -0.146 176.255 176.300 0.168 0.000 1.367 27 R CA -0.412 55.773 56.100 0.142 0.000 1.510 27 R CB 0.354 30.739 30.300 0.141 0.000 1.306 27 R HN -0.235 nan 8.270 nan 0.000 0.682 28 Q N 0.834 120.720 119.800 0.143 0.000 2.260 28 Q HA 0.410 4.719 4.340 -0.053 0.000 0.242 28 Q C -0.466 175.632 176.000 0.163 0.000 0.932 28 Q CA -0.196 55.692 55.803 0.142 0.000 0.891 28 Q CB 2.106 30.903 28.738 0.098 0.000 1.222 28 Q HN 0.355 nan 8.270 nan 0.000 0.453 29 S N 1.758 117.545 115.700 0.144 0.000 2.570 29 S HA 0.632 5.071 4.470 -0.053 0.000 0.286 29 S C -2.403 172.168 174.600 -0.048 0.000 1.099 29 S CA -1.101 57.123 58.200 0.040 0.000 0.913 29 S CB 2.182 65.420 63.200 0.064 0.000 1.085 29 S HN 0.432 nan 8.310 nan 0.000 0.480 30 P HA 0.480 nan 4.420 nan 0.000 0.279 30 P C -0.908 176.199 177.300 -0.321 0.000 1.282 30 P CA -0.429 62.298 63.100 -0.620 0.000 0.788 30 P CB 0.567 31.740 31.700 -0.879 0.000 1.139 31 V N -4.104 115.608 119.914 -0.337 0.000 3.130 31 V HA 0.548 4.636 4.120 -0.053 0.000 0.310 31 V C -0.733 175.271 176.094 -0.149 0.000 1.158 31 V CA -1.118 61.044 62.300 -0.229 0.000 1.029 31 V CB 1.478 33.072 31.823 -0.382 0.000 1.057 31 V HN 0.413 nan 8.190 nan 0.000 0.436 32 D N 0.981 121.300 120.400 -0.134 0.000 2.350 32 D HA 0.398 5.007 4.640 -0.053 0.000 0.249 32 D C -0.340 175.853 176.300 -0.179 0.000 1.119 32 D CA 0.014 53.947 54.000 -0.113 0.000 0.886 32 D CB 0.839 41.582 40.800 -0.094 0.000 1.195 32 D HN 0.632 nan 8.370 nan 0.000 0.437 33 I N 3.716 124.159 120.570 -0.212 0.000 2.287 33 I HA 0.102 4.240 4.170 -0.053 0.000 0.290 33 I C 0.276 176.181 176.117 -0.353 0.000 1.069 33 I CA -0.365 60.708 61.300 -0.379 0.000 1.237 33 I CB 0.780 38.386 38.000 -0.657 0.000 1.418 33 I HN 0.357 nan 8.210 nan 0.000 0.481 34 D N 5.596 125.848 120.400 -0.247 0.000 2.374 34 D HA 0.012 4.620 4.640 -0.053 0.000 0.240 34 D C 1.409 177.612 176.300 -0.162 0.000 1.229 34 D CA -0.042 53.868 54.000 -0.151 0.000 0.895 34 D CB 1.259 42.016 40.800 -0.072 0.000 1.046 34 D HN 0.649 nan 8.370 nan 0.000 0.498 35 T N 1.259 115.700 114.554 -0.189 0.000 2.881 35 T HA -0.174 4.145 4.350 -0.053 0.000 0.270 35 T C 1.385 175.985 174.700 -0.165 0.000 1.068 35 T CA 0.962 62.963 62.100 -0.165 0.000 1.131 35 T CB -0.153 68.644 68.868 -0.118 0.000 0.871 35 T HN 0.493 nan 8.240 nan 0.000 0.479 36 H N 0.318 119.404 119.070 0.026 0.000 2.539 36 H HA 0.235 4.759 4.556 -0.053 0.000 0.267 36 H C 1.458 176.794 175.328 0.013 0.000 0.982 36 H CA 0.955 57.020 56.048 0.029 0.000 1.146 36 H CB 0.252 30.025 29.762 0.019 0.000 1.382 36 H HN 0.458 nan 8.280 nan 0.000 0.577 37 T N -0.379 114.217 114.554 0.071 0.000 3.000 37 T HA 0.243 4.561 4.350 -0.053 0.000 0.248 37 T C 1.127 175.842 174.700 0.024 0.000 1.034 37 T CA 0.107 62.230 62.100 0.038 0.000 1.060 37 T CB 0.361 69.235 68.868 0.010 0.000 0.983 37 T HN 0.293 nan 8.240 nan 0.000 0.482 38 A N 2.107 124.936 122.820 0.016 0.000 2.477 38 A HA 0.452 4.741 4.320 -0.053 0.000 0.246 38 A C 0.200 177.815 177.584 0.051 0.000 1.078 38 A CA 0.011 52.078 52.037 0.049 0.000 0.770 38 A CB 0.153 19.219 19.000 0.110 0.000 1.011 38 A HN 0.270 nan 8.150 nan 0.000 0.494 39 K N 2.217 122.640 120.400 0.039 0.000 2.182 39 K HA 0.316 4.605 4.320 -0.053 0.000 0.262 39 K C -0.910 175.685 176.600 -0.009 0.000 0.957 39 K CA -0.583 55.717 56.287 0.022 0.000 0.842 39 K CB 0.880 33.390 32.500 0.015 0.000 1.099 39 K HN 0.728 nan 8.250 nan 0.000 0.438 40 Y N 3.016 123.236 120.300 -0.134 0.000 2.620 40 Y HA -0.051 4.467 4.550 -0.053 0.000 0.330 40 Y C -0.326 175.510 175.900 -0.106 0.000 1.186 40 Y CA 0.394 58.384 58.100 -0.183 0.000 1.467 40 Y CB 0.629 38.982 38.460 -0.178 0.000 1.262 40 Y HN 0.535 nan 8.280 nan 0.000 0.550 41 D N 8.388 128.282 120.400 -0.844 0.000 2.453 41 D HA 0.290 4.899 4.640 -0.053 0.000 0.238 41 D C -2.208 173.574 176.300 -0.865 0.000 1.088 41 D CA -2.542 51.071 54.000 -0.645 0.000 0.854 41 D CB 1.823 42.451 40.800 -0.287 0.000 1.076 41 D HN 0.339 nan 8.370 nan 0.000 0.533 42 P HA -0.049 nan 4.420 nan 0.000 0.226 42 P C 1.058 178.245 177.300 -0.188 0.000 1.153 42 P CA 0.568 63.418 63.100 -0.417 0.000 0.777 42 P CB 0.180 31.782 31.700 -0.163 0.000 0.794 43 S N -1.721 113.878 115.700 -0.168 0.000 2.603 43 S HA 0.046 4.484 4.470 -0.053 0.000 0.220 43 S C 0.661 175.225 174.600 -0.060 0.000 0.967 43 S CA -0.019 58.130 58.200 -0.085 0.000 0.920 43 S CB -0.871 62.290 63.200 -0.064 0.000 0.773 43 S HN -0.108 nan 8.310 nan 0.000 0.529 44 L N 2.709 123.884 121.223 -0.080 0.000 2.313 44 L HA 0.489 4.797 4.340 -0.053 0.000 0.282 44 L C 0.234 177.112 176.870 0.014 0.000 1.092 44 L CA -0.018 54.814 54.840 -0.013 0.000 0.831 44 L CB 0.636 42.693 42.059 -0.002 0.000 1.159 44 L HN 0.065 nan 8.230 nan 0.000 0.442 45 K N 4.722 125.139 120.400 0.028 0.000 2.276 45 K HA 0.259 4.548 4.320 -0.053 0.000 0.259 45 K C -2.166 174.468 176.600 0.058 0.000 1.001 45 K CA -1.024 55.279 56.287 0.027 0.000 0.927 45 K CB -0.154 32.351 32.500 0.009 0.000 0.969 45 K HN 0.341 nan 8.250 nan 0.000 0.490 46 P HA -0.010 nan 4.420 nan 0.000 0.269 46 P C -0.559 176.764 177.300 0.039 0.000 1.215 46 P CA -0.216 62.920 63.100 0.059 0.000 0.780 46 P CB 0.472 32.188 31.700 0.027 0.000 0.898 47 L N 1.673 122.932 121.223 0.060 0.000 2.380 47 L HA 0.246 4.555 4.340 -0.053 0.000 0.273 47 L C 0.364 177.178 176.870 -0.093 0.000 1.138 47 L CA 0.164 54.974 54.840 -0.051 0.000 0.832 47 L CB 0.770 42.784 42.059 -0.076 0.000 1.124 47 L HN 0.360 nan 8.230 nan 0.000 0.454 48 S N 3.661 119.275 115.700 -0.143 0.000 2.669 48 S HA 0.458 4.896 4.470 -0.053 0.000 0.315 48 S C -0.796 173.671 174.600 -0.221 0.000 1.106 48 S CA -0.598 57.513 58.200 -0.148 0.000 1.107 48 S CB 0.876 64.011 63.200 -0.108 0.000 0.990 48 S HN 0.324 nan 8.310 nan 0.000 0.471 49 V N 5.105 124.855 119.914 -0.274 0.000 2.311 49 V HA 0.440 4.529 4.120 -0.053 0.000 0.275 49 V C -0.101 175.750 176.094 -0.404 0.000 1.022 49 V CA -0.583 61.441 62.300 -0.460 0.000 0.830 49 V CB 1.198 32.675 31.823 -0.578 0.000 1.012 49 V HN 0.849 nan 8.190 nan 0.000 0.452 50 S N 4.775 120.300 115.700 -0.291 0.000 2.505 50 S HA 0.457 4.895 4.470 -0.053 0.000 0.280 50 S C 0.128 174.785 174.600 0.095 0.000 1.197 50 S CA -0.435 57.705 58.200 -0.100 0.000 1.138 50 S CB 0.040 63.215 63.200 -0.042 0.000 1.010 50 S HN 0.750 nan 8.310 nan 0.000 0.480 51 Y N 0.763 121.043 120.300 -0.033 0.000 2.531 51 Y HA 0.010 4.530 4.550 -0.050 0.000 0.249 51 Y C 1.661 177.555 175.900 -0.010 0.000 1.168 51 Y CA -0.599 57.484 58.100 -0.029 0.000 1.226 51 Y CB 0.226 38.664 38.460 -0.036 0.000 1.177 51 Y HN 0.610 nan 8.280 nan 0.000 0.527 52 D N 0.404 120.882 120.400 0.131 0.000 2.149 52 D HA -0.254 4.354 4.640 -0.053 0.000 0.198 52 D C 1.338 177.681 176.300 0.071 0.000 0.990 52 D CA 1.336 55.382 54.000 0.076 0.000 0.839 52 D CB -0.191 40.633 40.800 0.040 0.000 0.948 52 D HN 0.172 nan 8.370 nan 0.000 0.460 53 Q N -0.119 119.727 119.800 0.076 0.000 2.212 53 Q HA 0.410 4.719 4.340 -0.053 0.000 0.213 53 Q C -0.473 175.583 176.000 0.093 0.000 0.874 53 Q CA -0.252 55.593 55.803 0.070 0.000 0.965 53 Q CB 0.719 29.490 28.738 0.055 0.000 1.074 53 Q HN 0.426 nan 8.270 nan 0.000 0.473 54 A N 0.328 123.215 122.820 0.111 0.000 2.511 54 A HA 0.260 4.549 4.320 -0.053 0.000 0.242 54 A C -0.079 177.658 177.584 0.254 0.000 1.069 54 A CA 0.267 52.398 52.037 0.156 0.000 0.763 54 A CB 0.321 19.369 19.000 0.080 0.000 1.001 54 A HN 0.204 nan 8.150 nan 0.000 0.498 55 T N 2.603 117.361 114.554 0.340 0.000 2.977 55 T HA 0.427 4.746 4.350 -0.053 0.000 0.346 55 T C 0.206 175.031 174.700 0.208 0.000 1.140 55 T CA -0.144 62.097 62.100 0.236 0.000 1.040 55 T CB 0.407 69.362 68.868 0.145 0.000 1.046 55 T HN 0.893 nan 8.240 nan 0.000 0.494 56 S N 3.264 118.952 115.700 -0.019 0.000 2.576 56 S HA 0.466 4.905 4.470 -0.053 0.000 0.276 56 S C 0.925 175.402 174.600 -0.204 0.000 1.339 56 S CA -0.816 57.091 58.200 -0.489 0.000 1.039 56 S CB 0.885 63.788 63.200 -0.496 0.000 0.902 56 S HN 0.564 nan 8.310 nan 0.000 0.516 57 L N 0.907 122.002 121.223 -0.214 0.000 2.488 57 L HA 0.392 4.700 4.340 -0.053 0.000 0.186 57 L C 0.722 177.561 176.870 -0.051 0.000 1.124 57 L CA -0.020 54.767 54.840 -0.087 0.000 0.838 57 L CB -0.125 41.900 42.059 -0.056 0.000 1.107 57 L HN 0.835 nan 8.230 nan 0.000 0.494 58 R N -0.867 119.591 120.500 -0.071 0.000 2.728 58 R HA 0.523 4.832 4.340 -0.053 0.000 0.274 58 R C -1.420 174.813 176.300 -0.112 0.000 1.030 58 R CA -0.614 55.473 56.100 -0.022 0.000 0.876 58 R CB 1.371 31.654 30.300 -0.027 0.000 1.259 58 R HN -0.020 nan 8.270 nan 0.000 0.468 59 I N 1.377 121.856 120.570 -0.152 0.000 2.441 59 I HA 0.583 4.722 4.170 -0.053 0.000 0.295 59 I C -1.496 174.521 176.117 -0.167 0.000 0.994 59 I CA -1.481 59.651 61.300 -0.280 0.000 1.144 59 I CB 1.719 39.349 38.000 -0.618 0.000 1.314 59 I HN 0.675 nan 8.210 nan 0.000 0.445 60 L N 8.207 129.369 121.223 -0.101 0.000 2.409 60 L HA 0.505 4.813 4.340 -0.053 0.000 0.272 60 L C -1.056 175.827 176.870 0.022 0.000 0.980 60 L CA -0.309 54.503 54.840 -0.048 0.000 0.826 60 L CB 1.606 43.641 42.059 -0.040 0.000 1.268 60 L HN 0.559 nan 8.230 nan 0.000 0.407 61 N N 2.786 121.491 118.700 0.009 0.000 2.406 61 N HA 0.133 4.841 4.740 -0.053 0.000 0.251 61 N C -0.125 175.398 175.510 0.022 0.000 1.069 61 N CA -0.090 52.992 53.050 0.054 0.000 0.947 61 N CB 0.692 39.191 38.487 0.019 0.000 1.111 61 N HN 0.785 nan 8.380 nan 0.000 0.497 62 N N 2.698 121.423 118.700 0.042 0.000 2.251 62 N HA 0.167 4.875 4.740 -0.053 0.000 0.217 62 N C 0.982 176.397 175.510 -0.158 0.000 1.124 62 N CA 0.131 53.176 53.050 -0.009 0.000 0.843 62 N CB 0.092 38.620 38.487 0.068 0.000 1.024 62 N HN 0.600 nan 8.380 nan 0.000 0.501 63 G N -0.418 108.311 108.800 -0.118 0.000 2.184 63 G HA2 -0.331 3.597 3.960 -0.053 0.000 0.264 63 G HA3 -0.331 3.597 3.960 -0.053 0.000 0.264 63 G C 0.517 175.256 174.900 -0.270 0.000 0.975 63 G CA 0.861 45.836 45.100 -0.208 0.000 0.642 63 G HN 0.573 nan 8.290 nan 0.000 0.536 64 H N -1.144 118.024 119.070 0.164 0.000 2.176 64 H HA 0.625 5.183 4.556 0.004 0.000 0.228 64 H C 1.373 176.885 175.328 0.306 0.000 0.879 64 H CA 1.243 57.448 56.048 0.261 0.000 1.027 64 H CB 0.425 30.252 29.762 0.109 0.000 1.356 64 H HN 0.943 nan 8.280 nan 0.000 0.425 65 A N 0.850 123.847 122.820 0.294 0.000 2.765 65 A HA 0.543 4.832 4.320 -0.053 0.000 0.305 65 A C -1.697 176.031 177.584 0.240 0.000 1.229 65 A CA -0.595 51.548 52.037 0.176 0.000 0.653 65 A CB 0.513 19.522 19.000 0.014 0.000 1.375 65 A HN 0.128 nan 8.150 nan 0.000 0.540 66 F N -0.229 119.849 119.950 0.213 0.000 2.508 66 F HA 0.749 5.231 4.527 -0.075 0.000 0.325 66 F C -0.642 175.188 175.800 0.049 0.000 1.090 66 F CA -0.993 57.044 58.000 0.060 0.000 0.945 66 F CB 1.121 40.086 39.000 -0.058 0.000 1.156 66 F HN 0.459 nan 8.300 nan 0.000 0.463 67 N N 1.764 120.526 118.700 0.102 0.000 2.400 67 N HA 0.562 5.270 4.740 -0.053 0.000 0.288 67 N C -1.567 173.852 175.510 -0.151 0.000 1.024 67 N CA -0.986 52.046 53.050 -0.030 0.000 0.894 67 N CB 2.469 40.932 38.487 -0.040 0.000 1.173 67 N HN 0.457 nan 8.380 nan 0.000 0.487 68 V N 2.285 121.944 119.914 -0.425 0.000 2.364 68 V HA 0.185 4.274 4.120 -0.053 0.000 0.272 68 V C -0.060 175.775 176.094 -0.432 0.000 1.036 68 V CA -0.417 61.507 62.300 -0.627 0.000 0.880 68 V CB 0.738 31.832 31.823 -1.214 0.000 0.991 68 V HN 0.679 nan 8.190 nan 0.000 0.460 69 E N 4.223 124.234 120.200 -0.316 0.000 2.214 69 E HA 0.673 4.991 4.350 -0.053 0.000 0.274 69 E C -1.333 175.112 176.600 -0.259 0.000 0.977 69 E CA -0.381 55.934 56.400 -0.143 0.000 0.827 69 E CB 1.802 31.446 29.700 -0.095 0.000 1.130 69 E HN 0.491 nan 8.360 nan 0.000 0.394 70 F N 0.468 120.415 119.950 -0.005 0.000 2.561 70 F HA 0.194 4.690 4.527 -0.052 0.000 0.321 70 F C -0.015 175.816 175.800 0.053 0.000 1.065 70 F CA -1.142 56.880 58.000 0.036 0.000 0.934 70 F CB 1.545 40.566 39.000 0.034 0.000 1.215 70 F HN 0.335 nan 8.300 nan 0.000 0.471 71 D N 1.535 122.076 120.400 0.234 0.000 2.338 71 D HA 0.088 4.697 4.640 -0.053 0.000 0.255 71 D C -0.036 176.392 176.300 0.212 0.000 1.237 71 D CA -0.108 53.998 54.000 0.178 0.000 0.883 71 D CB 0.450 41.325 40.800 0.126 0.000 1.087 71 D HN 0.501 nan 8.370 nan 0.000 0.485 72 D N 1.100 121.644 120.400 0.239 0.000 2.559 72 D HA -0.037 4.571 4.640 -0.053 0.000 0.234 72 D C 0.680 177.162 176.300 0.304 0.000 1.226 72 D CA -0.220 53.953 54.000 0.288 0.000 0.830 72 D CB -0.399 40.699 40.800 0.497 0.000 1.028 72 D HN 0.191 nan 8.370 nan 0.000 0.492 73 S N -1.306 114.517 115.700 0.207 0.000 2.631 73 S HA 0.122 4.560 4.470 -0.053 0.000 0.217 73 S C 0.570 175.249 174.600 0.132 0.000 0.958 73 S CA -0.209 58.096 58.200 0.176 0.000 0.920 73 S CB -0.009 63.265 63.200 0.123 0.000 0.776 73 S HN 0.263 nan 8.310 nan 0.000 0.517 74 Q N -0.048 119.818 119.800 0.110 0.000 2.534 74 Q HA 0.310 4.618 4.340 -0.053 0.000 0.290 74 Q C -1.971 174.050 176.000 0.034 0.000 0.991 74 Q CA -0.868 54.974 55.803 0.065 0.000 0.783 74 Q CB 1.299 30.071 28.738 0.056 0.000 1.470 74 Q HN 0.074 nan 8.270 nan 0.000 0.406 75 D N 1.856 122.258 120.400 0.004 0.000 2.416 75 D HA 0.084 4.692 4.640 -0.053 0.000 0.240 75 D C 0.061 176.364 176.300 0.005 0.000 1.250 75 D CA 0.612 54.597 54.000 -0.024 0.000 0.967 75 D CB 0.613 41.391 40.800 -0.038 0.000 1.059 75 D HN 0.326 nan 8.370 nan 0.000 0.512 76 K N 0.510 120.921 120.400 0.020 0.000 2.362 76 K HA 0.266 4.555 4.320 -0.053 0.000 0.203 76 K C 0.350 176.985 176.600 0.059 0.000 1.198 76 K CA 0.012 56.326 56.287 0.045 0.000 0.908 76 K CB 0.851 33.392 32.500 0.068 0.000 1.236 76 K HN 0.185 nan 8.250 nan 0.000 0.487 77 A N 2.196 125.046 122.820 0.050 0.000 2.323 77 A HA 0.498 4.787 4.320 -0.053 0.000 0.305 77 A C -0.572 177.104 177.584 0.153 0.000 1.275 77 A CA -0.612 51.494 52.037 0.114 0.000 0.804 77 A CB 0.592 19.535 19.000 -0.095 0.000 1.152 77 A HN 0.045 nan 8.150 nan 0.000 0.487 78 V N 0.900 120.914 119.914 0.166 0.000 2.823 78 V HA 0.766 4.854 4.120 -0.053 0.000 0.312 78 V C -0.640 175.454 176.094 0.000 0.000 1.072 78 V CA -0.978 61.369 62.300 0.079 0.000 0.937 78 V CB 1.784 33.599 31.823 -0.014 0.000 1.013 78 V HN 0.718 nan 8.190 nan 0.000 0.430 79 L N 4.282 125.450 121.223 -0.092 0.000 2.313 79 L HA 0.730 5.038 4.340 -0.053 0.000 0.283 79 L C -0.141 176.629 176.870 -0.166 0.000 1.013 79 L CA -0.418 54.252 54.840 -0.283 0.000 0.816 79 L CB 1.594 43.253 42.059 -0.668 0.000 1.236 79 L HN 1.091 nan 8.230 nan 0.000 0.419 80 K N 2.604 122.904 120.400 -0.168 0.000 2.466 80 K HA 0.861 5.149 4.320 -0.053 0.000 0.277 80 K C -0.060 176.463 176.600 -0.129 0.000 1.039 80 K CA -0.278 55.946 56.287 -0.104 0.000 0.904 80 K CB 1.617 34.086 32.500 -0.052 0.000 1.506 80 K HN 0.626 nan 8.250 nan 0.000 0.441 81 G N -0.518 108.232 108.800 -0.085 0.000 2.645 81 G HA2 0.126 4.054 3.960 -0.053 0.000 0.239 81 G HA3 0.126 4.054 3.960 -0.053 0.000 0.239 81 G C 0.625 175.469 174.900 -0.094 0.000 1.331 81 G CA 0.464 45.523 45.100 -0.069 0.000 0.890 81 G HN 1.792 nan 8.290 nan 0.000 0.572 82 G N -0.801 107.980 108.800 -0.032 0.000 2.622 82 G HA2 -0.090 3.838 3.960 -0.053 0.000 0.307 82 G HA3 -0.090 3.838 3.960 -0.053 0.000 0.307 82 G C -0.328 174.582 174.900 0.017 0.000 1.226 82 G CA 1.801 46.919 45.100 0.028 0.000 0.997 82 G HN 1.597 nan 8.290 nan 0.000 0.551 83 P HA 0.270 nan 4.420 nan 0.000 0.255 83 P C 0.599 177.865 177.300 -0.057 0.000 1.248 83 P CA 0.332 63.422 63.100 -0.017 0.000 0.807 83 P CB 0.030 31.725 31.700 -0.008 0.000 1.150 84 L N 0.516 121.677 121.223 -0.103 0.000 2.312 84 L HA 0.371 4.679 4.340 -0.053 0.000 0.281 84 L C 0.277 177.161 176.870 0.024 0.000 1.070 84 L CA -0.547 54.246 54.840 -0.079 0.000 0.805 84 L CB 0.575 42.503 42.059 -0.218 0.000 1.174 84 L HN -0.265 nan 8.230 nan 0.000 0.434 85 D N 2.274 122.733 120.400 0.098 0.000 2.233 85 D HA 0.535 5.144 4.640 -0.053 0.000 0.240 85 D C 0.562 176.915 176.300 0.087 0.000 1.074 85 D CA 0.557 54.597 54.000 0.067 0.000 0.838 85 D CB 1.895 42.720 40.800 0.042 0.000 1.124 85 D HN 0.763 nan 8.370 nan 0.000 0.475 86 G N 2.365 111.179 108.800 0.023 0.000 2.542 86 G HA2 -0.187 3.741 3.960 -0.053 0.000 0.235 86 G HA3 -0.187 3.741 3.960 -0.053 0.000 0.235 86 G C -0.484 174.419 174.900 0.004 0.000 1.286 86 G CA -0.453 44.628 45.100 -0.032 0.000 0.904 86 G HN 0.530 nan 8.290 nan 0.000 0.577 87 T N 0.637 115.131 114.554 -0.099 0.000 2.824 87 T HA 0.619 4.938 4.350 -0.053 0.000 0.282 87 T C -1.091 173.483 174.700 -0.211 0.000 0.993 87 T CA -0.080 61.970 62.100 -0.083 0.000 0.967 87 T CB 1.323 70.117 68.868 -0.123 0.000 0.960 87 T HN 0.505 nan 8.240 nan 0.000 0.441 88 Y N 1.703 121.887 120.300 -0.192 0.000 2.341 88 Y HA 0.488 5.006 4.550 -0.054 0.000 0.338 88 Y C 0.860 176.626 175.900 -0.223 0.000 0.965 88 Y CA -1.106 56.871 58.100 -0.205 0.000 1.108 88 Y CB 1.399 39.774 38.460 -0.141 0.000 1.180 88 Y HN 0.287 nan 8.280 nan 0.000 0.458 89 R N 2.664 122.941 120.500 -0.372 0.000 2.297 89 R HA 0.308 4.617 4.340 -0.053 0.000 0.308 89 R C -0.959 175.235 176.300 -0.177 0.000 1.029 89 R CA -1.100 54.771 56.100 -0.382 0.000 0.929 89 R CB 1.131 30.947 30.300 -0.807 0.000 1.046 89 R HN 0.543 nan 8.270 nan 0.000 0.461 90 L N 4.441 125.649 121.223 -0.024 0.000 2.513 90 L HA 0.030 4.338 4.340 -0.053 0.000 0.272 90 L C 0.595 177.416 176.870 -0.082 0.000 1.187 90 L CA 0.940 55.628 54.840 -0.254 0.000 0.895 90 L CB 0.426 42.194 42.059 -0.484 0.000 1.147 90 L HN 0.786 nan 8.230 nan 0.000 0.483 91 I N 2.539 123.128 120.570 0.031 0.000 3.445 91 I HA 0.164 4.303 4.170 -0.053 0.000 0.288 91 I C -0.164 176.066 176.117 0.188 0.000 1.198 91 I CA 0.107 61.532 61.300 0.208 0.000 1.417 91 I CB 0.278 38.466 38.000 0.314 0.000 1.205 91 I HN 0.903 nan 8.210 nan 0.000 0.448 92 Q N 0.208 120.081 119.800 0.122 0.000 2.633 92 Q HA 0.380 4.689 4.340 -0.053 0.000 0.289 92 Q C -1.274 174.833 176.000 0.178 0.000 0.940 92 Q CA -0.840 55.074 55.803 0.183 0.000 0.785 92 Q CB 1.361 30.134 28.738 0.060 0.000 1.467 92 Q HN 0.147 nan 8.270 nan 0.000 0.401 93 F N -1.169 118.886 119.950 0.174 0.000 2.603 93 F HA 0.934 5.434 4.527 -0.045 0.000 0.317 93 F C -0.734 175.046 175.800 -0.033 0.000 1.066 93 F CA -0.604 57.391 58.000 -0.009 0.000 0.941 93 F CB 1.936 40.889 39.000 -0.078 0.000 1.291 93 F HN 0.892 nan 8.300 nan 0.000 0.472 94 H N -0.886 118.216 119.070 0.052 0.000 2.948 94 H HA 0.604 5.132 4.556 -0.048 0.000 0.315 94 H C -2.327 172.792 175.328 -0.348 0.000 1.360 94 H CA -1.159 54.781 56.048 -0.180 0.000 1.125 94 H CB 1.596 31.277 29.762 -0.134 0.000 1.844 94 H HN 0.670 nan 8.280 nan 0.000 0.529 95 F N -0.141 119.785 119.950 -0.041 0.000 2.611 95 F HA 0.497 4.988 4.527 -0.060 0.000 0.324 95 F C 0.140 175.969 175.800 0.048 0.000 1.061 95 F CA -0.688 57.382 58.000 0.116 0.000 0.954 95 F CB 1.919 41.175 39.000 0.426 0.000 1.301 95 F HN 0.415 nan 8.300 nan 0.000 0.482 96 H N -0.038 119.364 119.070 0.554 0.000 2.637 96 H HA 0.413 4.940 4.556 -0.048 0.000 0.363 96 H C -1.472 174.179 175.328 0.537 0.000 1.131 96 H CA -0.928 55.340 56.048 0.367 0.000 1.183 96 H CB 2.263 32.193 29.762 0.280 0.000 1.637 96 H HN 0.827 nan 8.280 nan 0.000 0.531 97 W N 1.089 122.625 121.300 0.393 0.000 3.025 97 W HA 0.662 5.280 4.660 -0.069 0.000 0.343 97 W C -0.873 175.833 176.519 0.311 0.000 1.246 97 W CA -1.325 56.190 57.345 0.283 0.000 1.178 97 W CB 0.522 30.140 29.460 0.264 0.000 1.463 97 W HN 0.712 nan 8.180 nan 0.000 0.578 98 G N -0.189 108.871 108.800 0.434 0.000 2.601 98 G HA2 0.424 4.352 3.960 -0.053 0.000 0.317 98 G HA3 0.424 4.352 3.960 -0.053 0.000 0.317 98 G C 0.264 175.382 174.900 0.364 0.000 1.246 98 G CA -0.417 44.900 45.100 0.362 0.000 1.012 98 G HN 0.949 nan 8.290 nan 0.000 0.494 99 S N -1.404 114.470 115.700 0.290 0.000 2.528 99 S HA 0.254 4.693 4.470 -0.053 0.000 0.219 99 S C 0.506 175.208 174.600 0.171 0.000 0.985 99 S CA 0.241 58.576 58.200 0.224 0.000 0.914 99 S CB -0.098 63.215 63.200 0.188 0.000 0.776 99 S HN 0.188 nan 8.310 nan 0.000 0.526 100 L N 1.426 122.743 121.223 0.157 0.000 2.415 100 L HA 0.494 4.802 4.340 -0.053 0.000 0.256 100 L C -0.005 176.912 176.870 0.077 0.000 1.010 100 L CA -0.425 54.475 54.840 0.100 0.000 0.826 100 L CB 1.493 43.603 42.059 0.084 0.000 1.405 100 L HN -0.079 nan 8.230 nan 0.000 0.410 101 D N 1.327 121.753 120.400 0.044 0.000 2.218 101 D HA -0.084 4.525 4.640 -0.053 0.000 0.204 101 D C 1.681 177.976 176.300 -0.010 0.000 0.976 101 D CA 1.415 55.427 54.000 0.020 0.000 0.853 101 D CB 0.237 41.040 40.800 0.005 0.000 0.939 101 D HN 0.841 nan 8.370 nan 0.000 0.481 102 G N -0.044 108.746 108.800 -0.017 0.000 2.848 102 G HA2 -0.046 3.882 3.960 -0.053 0.000 0.208 102 G HA3 -0.046 3.882 3.960 -0.053 0.000 0.208 102 G C 0.485 175.330 174.900 -0.092 0.000 1.152 102 G CA 0.091 45.158 45.100 -0.056 0.000 0.789 102 G HN 0.388 nan 8.290 nan 0.000 0.531 103 Q N -3.500 116.247 119.800 -0.088 0.000 2.590 103 Q HA 0.591 4.899 4.340 -0.053 0.000 0.295 103 Q C 0.120 175.953 176.000 -0.278 0.000 0.973 103 Q CA -0.481 55.177 55.803 -0.242 0.000 0.768 103 Q CB 1.456 30.119 28.738 -0.125 0.000 1.479 103 Q HN 0.408 nan 8.270 nan 0.000 0.419 104 G N 0.540 108.887 108.800 -0.755 0.000 3.006 104 G HA2 -0.180 3.748 3.960 -0.053 0.000 0.195 104 G HA3 -0.180 3.748 3.960 -0.053 0.000 0.195 104 G C 0.073 174.765 174.900 -0.345 0.000 1.034 104 G CA 0.068 44.865 45.100 -0.504 0.000 0.807 104 G HN 1.170 nan 8.290 nan 0.000 0.469 105 S N 0.472 116.040 115.700 -0.221 0.000 2.603 105 S HA 0.615 5.053 4.470 -0.053 0.000 0.268 105 S C 0.834 175.444 174.600 0.017 0.000 1.317 105 S CA 0.619 58.877 58.200 0.096 0.000 1.012 105 S CB 2.135 65.557 63.200 0.369 0.000 0.926 105 S HN 0.377 nan 8.310 nan 0.000 0.539 106 E N 0.720 121.041 120.200 0.202 0.000 2.065 106 E HA 0.035 4.353 4.350 -0.053 0.000 0.191 106 E C -0.129 176.490 176.600 0.031 0.000 0.960 106 E CA 0.426 56.904 56.400 0.130 0.000 0.824 106 E CB -0.226 29.507 29.700 0.056 0.000 0.793 106 E HN 0.781 nan 8.360 nan 0.000 0.459 107 H N 0.775 119.965 119.070 0.200 0.000 2.771 107 H HA 0.099 4.624 4.556 -0.053 0.000 0.364 107 H C 0.148 175.644 175.328 0.281 0.000 1.133 107 H CA 0.544 56.717 56.048 0.208 0.000 1.423 107 H CB 0.770 30.676 29.762 0.240 0.000 1.425 107 H HN 0.053 nan 8.280 nan 0.000 0.606 108 T N -1.139 113.543 114.554 0.213 0.000 2.916 108 T HA 0.627 4.945 4.350 -0.053 0.000 0.292 108 T C -0.802 173.883 174.700 -0.025 0.000 1.055 108 T CA -1.028 61.100 62.100 0.046 0.000 1.009 108 T CB 1.282 70.129 68.868 -0.036 0.000 1.118 108 T HN 0.279 nan 8.240 nan 0.000 0.497 109 V N 2.362 122.206 119.914 -0.116 0.000 2.376 109 V HA 0.344 4.433 4.120 -0.053 0.000 0.287 109 V C -0.603 175.410 176.094 -0.135 0.000 1.015 109 V CA -0.663 61.539 62.300 -0.164 0.000 0.834 109 V CB 0.771 32.533 31.823 -0.101 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 5.110 125.429 120.400 -0.135 0.000 2.686 110 D HA -0.180 4.429 4.640 -0.053 0.000 0.235 110 D C 1.068 177.323 176.300 -0.075 0.000 1.160 110 D CA 0.906 54.860 54.000 -0.077 0.000 0.645 110 D CB -0.429 40.352 40.800 -0.031 0.000 1.039 110 D HN 0.795 nan 8.370 nan 0.000 0.423 111 K N -2.698 117.651 120.400 -0.085 0.000 3.547 111 K HA -0.266 4.023 4.320 -0.053 0.000 0.309 111 K C 0.572 177.105 176.600 -0.111 0.000 1.324 111 K CA 1.359 57.599 56.287 -0.079 0.000 0.988 111 K CB -1.388 31.078 32.500 -0.057 0.000 1.261 111 K HN 0.610 nan 8.250 nan 0.000 0.444 112 K N 2.534 122.842 120.400 -0.153 0.000 2.383 112 K HA 0.105 4.394 4.320 -0.053 0.000 0.286 112 K C -0.481 175.942 176.600 -0.295 0.000 1.051 112 K CA 0.168 56.308 56.287 -0.244 0.000 0.974 112 K CB 0.437 32.744 32.500 -0.322 0.000 0.968 112 K HN -0.005 nan 8.250 nan 0.000 0.475 113 K N 3.718 123.942 120.400 -0.293 0.000 2.183 113 K HA 0.169 4.457 4.320 -0.053 0.000 0.274 113 K C -0.804 175.590 176.600 -0.343 0.000 1.009 113 K CA -0.573 55.549 56.287 -0.274 0.000 0.888 113 K CB 0.799 33.126 32.500 -0.289 0.000 1.078 113 K HN 0.374 nan 8.250 nan 0.000 0.459 114 Y N 0.170 120.347 120.300 -0.205 0.000 2.340 114 Y HA 0.153 4.670 4.550 -0.054 0.000 0.327 114 Y C 1.489 177.352 175.900 -0.061 0.000 1.321 114 Y CA -0.072 57.961 58.100 -0.112 0.000 1.433 114 Y CB 0.894 39.329 38.460 -0.040 0.000 1.373 114 Y HN 0.733 nan 8.280 nan 0.000 0.538 115 A N 0.721 123.643 122.820 0.169 0.000 2.015 115 A HA 0.377 4.666 4.320 -0.053 0.000 0.219 115 A C 0.770 178.453 177.584 0.164 0.000 1.163 115 A CA 1.537 53.635 52.037 0.103 0.000 0.646 115 A CB -0.536 18.507 19.000 0.072 0.000 0.806 115 A HN 0.749 nan 8.150 nan 0.000 0.448 116 A N -1.696 121.270 122.820 0.243 0.000 2.564 116 A HA 0.662 4.950 4.320 -0.053 0.000 0.291 116 A C -1.076 176.733 177.584 0.375 0.000 1.102 116 A CA -0.275 51.961 52.037 0.331 0.000 0.660 116 A CB 0.703 19.887 19.000 0.307 0.000 1.283 116 A HN 0.201 nan 8.150 nan 0.000 0.430 117 E N -0.000 120.442 120.200 0.404 0.000 2.278 117 E HA 0.506 4.824 4.350 -0.053 0.000 0.272 117 E C -1.974 174.730 176.600 0.172 0.000 0.890 117 E CA -0.655 55.910 56.400 0.273 0.000 0.770 117 E CB 1.770 31.613 29.700 0.239 0.000 1.212 117 E HN 0.749 nan 8.360 nan 0.000 0.415 118 L N 4.651 125.917 121.223 0.072 0.000 2.289 118 L HA 0.412 4.720 4.340 -0.053 0.000 0.285 118 L C -1.444 175.361 176.870 -0.108 0.000 1.049 118 L CA -0.027 54.681 54.840 -0.221 0.000 0.804 118 L CB 0.870 42.805 42.059 -0.207 0.000 1.195 118 L HN 0.624 nan 8.230 nan 0.000 0.428 119 H N 5.570 124.476 119.070 -0.272 0.000 2.646 119 H HA 0.461 4.985 4.556 -0.054 0.000 0.328 119 H C -1.056 174.138 175.328 -0.223 0.000 0.998 119 H CA -0.858 55.081 56.048 -0.182 0.000 1.225 119 H CB 1.365 31.019 29.762 -0.181 0.000 1.457 119 H HN 0.496 nan 8.280 nan 0.000 0.505 120 L N 4.629 125.886 121.223 0.057 0.000 2.262 120 L HA 0.275 4.583 4.340 -0.053 0.000 0.288 120 L C -0.441 176.382 176.870 -0.079 0.000 1.035 120 L CA -0.672 54.180 54.840 0.019 0.000 0.820 120 L CB 1.120 43.248 42.059 0.114 0.000 1.204 120 L HN 0.358 nan 8.230 nan 0.000 0.424 121 V N 2.780 122.605 119.914 -0.147 0.000 2.407 121 V HA 0.392 4.481 4.120 -0.053 0.000 0.278 121 V C -0.532 175.456 176.094 -0.177 0.000 1.037 121 V CA -0.653 61.625 62.300 -0.037 0.000 0.900 121 V CB 0.980 32.894 31.823 0.152 0.000 0.983 121 V HN 0.638 nan 8.190 nan 0.000 0.459 122 H N 3.386 122.551 119.070 0.158 0.000 2.717 122 H HA 0.613 5.139 4.556 -0.050 0.000 0.366 122 H C -0.815 174.730 175.328 0.362 0.000 1.132 122 H CA -0.650 55.507 56.048 0.182 0.000 1.180 122 H CB 1.567 31.383 29.762 0.089 0.000 1.678 122 H HN 0.790 nan 8.280 nan 0.000 0.537 123 W N 1.428 122.947 121.300 0.366 0.000 2.666 123 W HA 0.422 5.050 4.660 -0.054 0.000 0.334 123 W C -0.586 175.946 176.519 0.021 0.000 1.051 123 W CA -0.948 56.546 57.345 0.248 0.000 1.224 123 W CB 0.855 30.453 29.460 0.230 0.000 1.405 123 W HN 0.468 nan 8.180 nan 0.000 0.513 124 N N 3.338 122.008 118.700 -0.049 0.000 2.429 124 N HA -0.033 4.676 4.740 -0.053 0.000 0.271 124 N C 0.628 176.024 175.510 -0.190 0.000 1.272 124 N CA 0.635 53.298 53.050 -0.645 0.000 0.921 124 N CB 0.765 38.910 38.487 -0.569 0.000 1.128 124 N HN 0.543 nan 8.380 nan 0.000 0.481 128 Y N 1.160 121.500 120.300 0.067 0.000 2.467 128 Y HA 0.328 4.846 4.550 -0.053 0.000 0.250 128 Y C 1.737 177.680 175.900 0.071 0.000 1.155 128 Y CA -0.023 58.111 58.100 0.056 0.000 1.249 128 Y CB 1.649 40.121 38.460 0.021 0.000 1.146 128 Y HN 0.387 nan 8.280 nan 0.000 0.524 129 G N 1.163 110.131 108.800 0.279 0.000 2.708 129 G HA2 -0.366 3.562 3.960 -0.053 0.000 0.229 129 G HA3 -0.366 3.562 3.960 -0.053 0.000 0.229 129 G C -0.099 174.823 174.900 0.036 0.000 1.236 129 G CA 0.859 46.078 45.100 0.198 0.000 0.749 129 G HN 0.494 nan 8.290 nan 0.000 0.515 130 D N -1.891 118.350 120.400 -0.266 0.000 2.643 130 D HA 0.559 5.167 4.640 -0.053 0.000 0.283 130 D C 0.597 176.357 176.300 -0.900 0.000 1.242 130 D CA -0.250 53.230 54.000 -0.866 0.000 0.863 130 D CB -0.084 40.468 40.800 -0.414 0.000 1.382 130 D HN 0.277 nan 8.370 nan 0.000 0.444 131 F N 0.811 120.024 119.950 -1.229 0.000 2.102 131 F HA 0.070 4.568 4.527 -0.047 0.000 0.298 131 F C 2.219 177.824 175.800 -0.326 0.000 1.105 131 F CA 2.529 60.085 58.000 -0.740 0.000 1.239 131 F CB -0.407 38.251 39.000 -0.570 0.000 0.991 131 F HN 0.506 nan 8.300 nan 0.000 0.474 132 G N 0.412 109.136 108.800 -0.126 0.000 2.442 132 G HA2 -0.254 3.675 3.960 -0.053 0.000 0.219 132 G HA3 -0.254 3.675 3.960 -0.053 0.000 0.219 132 G C 1.768 176.548 174.900 -0.200 0.000 1.141 132 G CA 0.803 45.837 45.100 -0.110 0.000 0.763 132 G HN 0.217 nan 8.290 nan 0.000 0.554 133 K N 0.620 120.900 120.400 -0.200 0.000 2.116 133 K HA 0.175 4.463 4.320 -0.053 0.000 0.203 133 K C 2.934 179.366 176.600 -0.280 0.000 1.052 133 K CA 0.910 57.087 56.287 -0.184 0.000 0.952 133 K CB -0.487 31.957 32.500 -0.092 0.000 0.729 133 K HN 0.250 nan 8.250 nan 0.000 0.446 134 A N 1.628 124.293 122.820 -0.259 0.000 1.908 134 A HA -0.142 4.147 4.320 -0.053 0.000 0.218 134 A C 2.150 179.518 177.584 -0.360 0.000 1.181 134 A CA 2.032 53.927 52.037 -0.236 0.000 0.627 134 A CB -0.865 18.127 19.000 -0.015 0.000 0.818 134 A HN 0.171 nan 8.150 nan 0.000 0.445 135 V N -2.535 117.099 119.914 -0.467 0.000 3.541 135 V HA -0.066 4.023 4.120 -0.053 0.000 0.272 135 V C 1.212 177.150 176.094 -0.260 0.000 1.215 135 V CA 1.642 63.707 62.300 -0.392 0.000 1.176 135 V CB -1.115 30.422 31.823 -0.477 0.000 0.854 135 V HN 0.622 nan 8.190 nan 0.000 0.496 136 Q N 0.045 119.680 119.800 -0.274 0.000 2.247 136 Q HA 0.276 4.584 4.340 -0.053 0.000 0.204 136 Q C -0.159 175.693 176.000 -0.248 0.000 0.872 136 Q CA -0.022 55.651 55.803 -0.218 0.000 0.951 136 Q CB 0.512 29.133 28.738 -0.194 0.000 1.099 136 Q HN 0.672 nan 8.270 nan 0.000 0.501 137 Q N 0.197 119.811 119.800 -0.311 0.000 2.365 137 Q HA 0.238 4.546 4.340 -0.053 0.000 0.269 137 Q C -2.065 173.851 176.000 -0.140 0.000 1.061 137 Q CA -2.186 53.429 55.803 -0.314 0.000 0.816 137 Q CB 1.522 29.828 28.738 -0.720 0.000 1.325 137 Q HN -0.107 nan 8.270 nan 0.000 0.446 138 P HA -0.132 nan 4.420 nan 0.000 0.222 138 P C 0.111 177.437 177.300 0.044 0.000 1.147 138 P CA 1.312 64.411 63.100 -0.000 0.000 0.790 138 P CB 0.359 32.071 31.700 0.019 0.000 0.780 139 D N -1.441 119.020 120.400 0.101 0.000 2.670 139 D HA 0.155 4.764 4.640 -0.053 0.000 0.255 139 D C 1.516 178.006 176.300 0.317 0.000 1.286 139 D CA -0.536 53.584 54.000 0.199 0.000 0.830 139 D CB -0.883 40.050 40.800 0.222 0.000 1.065 139 D HN 0.010 nan 8.370 nan 0.000 0.486 140 G N 0.173 109.082 108.800 0.181 0.000 2.430 140 G HA2 0.126 4.054 3.960 -0.053 0.000 0.216 140 G HA3 0.126 4.054 3.960 -0.053 0.000 0.216 140 G C 0.629 175.693 174.900 0.274 0.000 1.146 140 G CA 0.251 45.463 45.100 0.186 0.000 0.793 140 G HN 0.289 nan 8.290 nan 0.000 0.537 141 L N -0.111 121.250 121.223 0.230 0.000 2.341 141 L HA 0.744 5.053 4.340 -0.053 0.000 0.267 141 L C -0.635 176.287 176.870 0.087 0.000 1.009 141 L CA -1.129 53.849 54.840 0.229 0.000 0.819 141 L CB 2.433 44.519 42.059 0.044 0.000 1.323 141 L HN 0.031 nan 8.230 nan 0.000 0.425 142 A N 2.097 124.913 122.820 -0.007 0.000 2.335 142 A HA 0.747 5.035 4.320 -0.053 0.000 0.304 142 A C -1.026 176.418 177.584 -0.233 0.000 1.118 142 A CA -0.453 51.357 52.037 -0.377 0.000 0.757 142 A CB 1.535 20.035 19.000 -0.833 0.000 1.188 142 A HN 0.349 nan 8.150 nan 0.000 0.460 143 V N 3.677 123.282 119.914 -0.516 0.000 2.417 143 V HA 0.359 4.447 4.120 -0.053 0.000 0.291 143 V C -0.039 175.868 176.094 -0.312 0.000 1.024 143 V CA -0.522 61.481 62.300 -0.495 0.000 0.861 143 V CB 1.583 32.729 31.823 -1.128 0.000 0.985 143 V HN 0.825 nan 8.190 nan 0.000 0.436 144 L N 4.616 125.817 121.223 -0.037 0.000 2.261 144 L HA 0.618 4.926 4.340 -0.053 0.000 0.289 144 L C 0.702 177.643 176.870 0.120 0.000 1.059 144 L CA 0.002 54.852 54.840 0.015 0.000 0.816 144 L CB 0.786 42.889 42.059 0.073 0.000 1.191 144 L HN 0.837 nan 8.230 nan 0.000 0.431 145 G N 6.217 115.118 108.800 0.168 0.000 2.343 145 G HA2 0.610 4.539 3.960 -0.053 0.000 0.319 145 G HA3 0.610 4.539 3.960 -0.053 0.000 0.319 145 G C -0.727 174.136 174.900 -0.061 0.000 1.126 145 G CA -0.433 44.795 45.100 0.215 0.000 0.889 145 G HN 0.569 nan 8.290 nan 0.000 0.457 146 I N 1.811 122.330 120.570 -0.085 0.000 2.447 146 I HA 0.289 4.427 4.170 -0.053 0.000 0.287 146 I C -0.774 175.247 176.117 -0.160 0.000 1.023 146 I CA -0.681 60.534 61.300 -0.142 0.000 1.083 146 I CB 2.005 39.991 38.000 -0.023 0.000 1.245 146 I HN 0.241 nan 8.210 nan 0.000 0.434 147 F N 5.895 125.809 119.950 -0.060 0.000 2.418 147 F HA 0.330 4.825 4.527 -0.053 0.000 0.341 147 F C 0.031 175.767 175.800 -0.107 0.000 1.120 147 F CA -0.255 57.616 58.000 -0.214 0.000 1.232 147 F CB 0.496 38.971 39.000 -0.873 0.000 1.175 147 F HN 0.168 nan 8.300 nan 0.000 0.569 148 L N 3.359 124.716 121.223 0.223 0.000 2.341 148 L HA 0.451 4.760 4.340 -0.053 0.000 0.278 148 L C -0.317 176.692 176.870 0.232 0.000 1.005 148 L CA -0.705 54.244 54.840 0.181 0.000 0.818 148 L CB 1.696 43.845 42.059 0.150 0.000 1.259 148 L HN 0.604 nan 8.230 nan 0.000 0.418 149 K N 1.821 122.336 120.400 0.191 0.000 2.281 149 K HA 0.798 5.086 4.320 -0.053 0.000 0.242 149 K C -1.187 175.455 176.600 0.070 0.000 0.971 149 K CA -0.935 55.458 56.287 0.177 0.000 0.834 149 K CB 1.956 34.590 32.500 0.224 0.000 1.181 149 K HN 0.154 nan 8.250 nan 0.000 0.435 150 V N 1.874 121.811 119.914 0.038 0.000 2.455 150 V HA 0.452 4.541 4.120 -0.053 0.000 0.273 150 V C 0.546 176.646 176.094 0.009 0.000 1.045 150 V CA 0.710 63.011 62.300 0.002 0.000 0.976 150 V CB 0.214 32.030 31.823 -0.012 0.000 0.993 150 V HN 1.091 nan 8.190 nan 0.000 0.475 151 G N 3.725 112.527 108.800 0.002 0.000 3.218 151 G HA2 0.294 4.222 3.960 -0.053 0.000 0.143 151 G HA3 0.294 4.222 3.960 -0.053 0.000 0.143 151 G C -0.083 174.818 174.900 0.001 0.000 1.220 151 G CA 0.290 45.394 45.100 0.006 0.000 1.382 151 G HN 0.805 nan 8.290 nan 0.000 0.682 152 S N 0.530 116.233 115.700 0.006 0.000 2.592 152 S HA 0.657 5.095 4.470 -0.053 0.000 0.271 152 S C 0.573 175.175 174.600 0.002 0.000 1.326 152 S CA 0.457 58.660 58.200 0.005 0.000 1.024 152 S CB 1.300 64.506 63.200 0.009 0.000 0.921 152 S HN 1.762 nan 8.310 nan 0.000 0.527 153 A N 1.343 124.164 122.820 0.002 0.000 2.483 153 A HA 0.413 4.702 4.320 -0.053 0.000 0.238 153 A C 0.314 177.908 177.584 0.017 0.000 1.070 153 A CA -0.323 51.716 52.037 0.002 0.000 0.770 153 A CB -0.127 18.877 19.000 0.006 0.000 1.008 153 A HN 0.797 nan 8.150 nan 0.000 0.497 154 K N 2.804 123.219 120.400 0.025 0.000 2.299 154 K HA 0.439 4.727 4.320 -0.053 0.000 0.268 154 K C -2.249 174.394 176.600 0.071 0.000 1.075 154 K CA -2.166 54.151 56.287 0.050 0.000 0.936 154 K CB 1.015 33.554 32.500 0.064 0.000 1.228 154 K HN 0.289 nan 8.250 nan 0.000 0.454 155 P HA -0.106 nan 4.420 nan 0.000 0.216 155 P C 0.864 178.229 177.300 0.107 0.000 1.150 155 P CA 1.081 64.223 63.100 0.070 0.000 0.837 155 P CB 0.285 32.013 31.700 0.047 0.000 0.786 156 G N -0.852 108.016 108.800 0.114 0.000 2.679 156 G HA2 -0.163 3.765 3.960 -0.053 0.000 0.212 156 G HA3 -0.163 3.765 3.960 -0.053 0.000 0.212 156 G C 1.257 176.352 174.900 0.324 0.000 1.137 156 G CA 0.135 45.326 45.100 0.151 0.000 0.787 156 G HN 0.234 nan 8.290 nan 0.000 0.534 157 L N -0.383 121.013 121.223 0.287 0.000 2.477 157 L HA 0.306 4.615 4.340 -0.053 0.000 0.220 157 L C 2.475 179.524 176.870 0.298 0.000 1.106 157 L CA 0.953 56.000 54.840 0.345 0.000 0.851 157 L CB 0.096 42.291 42.059 0.227 0.000 0.994 157 L HN 0.172 nan 8.230 nan 0.000 0.462 158 Q N 0.261 120.197 119.800 0.227 0.000 2.124 158 Q HA -0.219 4.090 4.340 -0.053 0.000 0.202 158 Q C 2.065 178.178 176.000 0.189 0.000 0.977 158 Q CA 1.839 57.739 55.803 0.163 0.000 0.850 158 Q CB -0.053 28.752 28.738 0.113 0.000 0.901 158 Q HN 0.452 nan 8.270 nan 0.000 0.429 159 K N -1.054 119.517 120.400 0.284 0.000 2.103 159 K HA -0.120 4.168 4.320 -0.053 0.000 0.207 159 K C 1.949 178.773 176.600 0.373 0.000 1.048 159 K CA 1.460 57.939 56.287 0.319 0.000 0.930 159 K CB -0.132 32.611 32.500 0.404 0.000 0.716 159 K HN 0.061 nan 8.250 nan 0.000 0.444 160 V N 0.697 120.810 119.914 0.332 0.000 2.270 160 V HA -0.225 3.864 4.120 -0.053 0.000 0.245 160 V C 2.224 178.235 176.094 -0.138 0.000 1.043 160 V CA 1.488 63.800 62.300 0.020 0.000 1.014 160 V CB -0.355 31.506 31.823 0.064 0.000 0.645 160 V HN 0.084 nan 8.190 nan 0.000 0.447 161 V N 0.372 120.286 119.914 -0.001 0.000 2.324 161 V HA -0.308 3.780 4.120 -0.053 0.000 0.250 161 V C 2.300 178.349 176.094 -0.075 0.000 1.060 161 V CA 2.340 64.618 62.300 -0.035 0.000 1.042 161 V CB -0.739 31.121 31.823 0.062 0.000 0.650 161 V HN 0.575 nan 8.190 nan 0.000 0.450 162 D N -0.668 119.729 120.400 -0.006 0.000 2.178 162 D HA -0.120 4.488 4.640 -0.053 0.000 0.201 162 D C 1.958 178.236 176.300 -0.036 0.000 0.980 162 D CA 1.130 55.129 54.000 -0.002 0.000 0.842 162 D CB -0.085 40.745 40.800 0.049 0.000 0.948 162 D HN 0.361 nan 8.370 nan 0.000 0.472 163 V N 0.578 120.453 119.914 -0.064 0.000 3.406 163 V HA -0.012 4.076 4.120 -0.053 0.000 0.263 163 V C 2.161 178.119 176.094 -0.227 0.000 1.172 163 V CA 0.330 62.570 62.300 -0.100 0.000 1.140 163 V CB -0.074 31.726 31.823 -0.038 0.000 0.784 163 V HN 0.162 nan 8.190 nan 0.000 0.467 164 L N -0.390 120.645 121.223 -0.313 0.000 2.187 164 L HA -0.171 4.138 4.340 -0.053 0.000 0.213 164 L C 2.229 178.958 176.870 -0.235 0.000 1.100 164 L CA 1.513 56.119 54.840 -0.390 0.000 0.765 164 L CB -0.685 41.091 42.059 -0.471 0.000 0.904 164 L HN 0.339 nan 8.230 nan 0.000 0.437 165 D N -0.069 120.237 120.400 -0.158 0.000 2.123 165 D HA -0.165 4.444 4.640 -0.053 0.000 0.196 165 D C 2.333 178.577 176.300 -0.094 0.000 0.992 165 D CA 1.792 55.730 54.000 -0.103 0.000 0.833 165 D CB -0.018 40.740 40.800 -0.071 0.000 0.954 165 D HN 0.361 nan 8.370 nan 0.000 0.455 166 S N -0.041 115.598 115.700 -0.103 0.000 2.522 166 S HA -0.048 4.390 4.470 -0.053 0.000 0.227 166 S C 1.455 175.998 174.600 -0.097 0.000 0.986 166 S CA 0.017 58.167 58.200 -0.083 0.000 0.929 166 S CB -0.471 62.689 63.200 -0.067 0.000 0.769 166 S HN 0.454 nan 8.310 nan 0.000 0.529 167 I N -2.217 118.272 120.570 -0.135 0.000 3.176 167 I HA 0.501 4.640 4.170 -0.053 0.000 0.339 167 I C 1.016 177.066 176.117 -0.111 0.000 1.505 167 I CA -0.762 60.460 61.300 -0.130 0.000 0.969 167 I CB 0.497 38.391 38.000 -0.177 0.000 1.636 167 I HN -0.058 nan 8.210 nan 0.000 0.523 168 K N 1.674 122.022 120.400 -0.086 0.000 2.057 168 K HA -0.048 4.240 4.320 -0.053 0.000 0.207 168 K C 0.697 177.274 176.600 -0.038 0.000 1.049 168 K CA 1.896 58.143 56.287 -0.066 0.000 0.931 168 K CB 0.093 32.562 32.500 -0.051 0.000 0.714 168 K HN 0.693 nan 8.250 nan 0.000 0.440 169 T N -1.545 112.990 114.554 -0.031 0.000 2.942 169 T HA 0.243 4.562 4.350 -0.053 0.000 0.289 169 T C -0.642 174.048 174.700 -0.017 0.000 1.044 169 T CA -1.085 61.006 62.100 -0.015 0.000 1.023 169 T CB 1.879 70.739 68.868 -0.014 0.000 1.123 169 T HN 0.076 nan 8.240 nan 0.000 0.512 170 K N 0.139 120.531 120.400 -0.013 0.000 2.491 170 K HA 0.295 4.584 4.320 -0.053 0.000 0.279 170 K C 1.395 177.971 176.600 -0.039 0.000 1.026 170 K CA 1.340 57.607 56.287 -0.033 0.000 1.070 170 K CB -0.703 31.764 32.500 -0.055 0.000 0.887 170 K HN 1.114 nan 8.250 nan 0.000 0.481 171 G N 3.187 111.962 108.800 -0.041 0.000 2.234 171 G HA2 -0.206 3.722 3.960 -0.053 0.000 0.235 171 G HA3 -0.206 3.722 3.960 -0.053 0.000 0.235 171 G C -0.309 174.569 174.900 -0.036 0.000 0.997 171 G CA -0.175 44.901 45.100 -0.039 0.000 0.623 171 G HN 0.552 nan 8.290 nan 0.000 0.514 172 K N 1.499 121.876 120.400 -0.038 0.000 2.298 172 K HA 0.558 4.846 4.320 -0.053 0.000 0.280 172 K C 0.507 177.075 176.600 -0.053 0.000 1.032 172 K CA 0.683 56.944 56.287 -0.044 0.000 0.958 172 K CB 1.493 33.964 32.500 -0.049 0.000 0.978 172 K HN 0.813 nan 8.250 nan 0.000 0.472 173 S N -0.024 115.644 115.700 -0.054 0.000 2.627 173 S HA 0.859 5.297 4.470 -0.053 0.000 0.283 173 S C -1.205 173.359 174.600 -0.060 0.000 1.127 173 S CA -0.893 57.268 58.200 -0.065 0.000 0.863 173 S CB 2.240 65.409 63.200 -0.053 0.000 1.121 173 S HN 0.625 nan 8.310 nan 0.000 0.479 174 A N 0.792 123.573 122.820 -0.064 0.000 2.539 174 A HA 0.649 4.937 4.320 -0.053 0.000 0.296 174 A C -0.945 176.646 177.584 0.011 0.000 1.073 174 A CA -0.692 51.326 52.037 -0.030 0.000 0.700 174 A CB 1.284 20.263 19.000 -0.036 0.000 1.296 174 A HN 0.919 nan 8.150 nan 0.000 0.405 175 D N 0.317 120.735 120.400 0.029 0.000 2.493 175 D HA 0.154 4.763 4.640 -0.053 0.000 0.240 175 D C -1.333 175.053 176.300 0.143 0.000 1.142 175 D CA 1.029 55.058 54.000 0.049 0.000 0.872 175 D CB 0.247 41.058 40.800 0.019 0.000 1.173 175 D HN 0.317 nan 8.370 nan 0.000 0.467 176 F N 3.108 123.001 119.950 -0.094 0.000 2.627 176 F HA 0.101 4.603 4.527 -0.040 0.000 0.344 176 F C -0.113 175.639 175.800 -0.080 0.000 1.505 176 F CA -0.500 57.440 58.000 -0.100 0.000 1.111 176 F CB 0.478 39.375 39.000 -0.172 0.000 1.585 176 F HN 0.111 nan 8.300 nan 0.000 0.582 177 T N -1.798 112.665 114.554 -0.150 0.000 2.918 177 T HA 0.327 4.646 4.350 -0.053 0.000 0.283 177 T C 0.434 175.042 174.700 -0.154 0.000 1.001 177 T CA -0.308 61.720 62.100 -0.121 0.000 1.041 177 T CB 1.110 69.940 68.868 -0.062 0.000 1.028 177 T HN 0.435 nan 8.240 nan 0.000 0.511 178 N N -1.385 117.273 118.700 -0.070 0.000 2.725 178 N HA -0.186 4.522 4.740 -0.053 0.000 0.249 178 N C -1.010 174.476 175.510 -0.040 0.000 1.103 178 N CA 0.506 53.531 53.050 -0.042 0.000 0.707 178 N CB -1.901 36.556 38.487 -0.051 0.000 1.043 178 N HN 0.656 nan 8.380 nan 0.000 0.553 179 F N 1.435 121.287 119.950 -0.164 0.000 2.411 179 F HA 0.347 4.848 4.527 -0.044 0.000 0.350 179 F C 0.210 176.104 175.800 0.158 0.000 1.114 179 F CA -1.072 56.886 58.000 -0.070 0.000 1.135 179 F CB 0.780 39.727 39.000 -0.088 0.000 1.120 179 F HN -0.025 nan 8.300 nan 0.000 0.495 180 D N 8.778 128.763 120.400 -0.691 0.000 2.396 180 D HA 0.270 4.878 4.640 -0.053 0.000 0.225 180 D C -1.768 174.201 176.300 -0.551 0.000 1.121 180 D CA -2.499 51.261 54.000 -0.400 0.000 0.853 180 D CB 1.587 42.242 40.800 -0.243 0.000 1.043 180 D HN 0.294 nan 8.370 nan 0.000 0.500 181 P HA -0.063 nan 4.420 nan 0.000 0.230 181 P C 1.093 178.447 177.300 0.089 0.000 1.158 181 P CA 0.348 63.472 63.100 0.039 0.000 0.769 181 P CB 0.445 32.105 31.700 -0.066 0.000 0.807 182 R N -0.068 120.490 120.500 0.097 0.000 2.159 182 R HA -0.048 4.261 4.340 -0.053 0.000 0.237 182 R C 2.465 178.782 176.300 0.028 0.000 1.131 182 R CA 1.408 57.566 56.100 0.098 0.000 0.982 182 R CB -1.078 29.257 30.300 0.059 0.000 0.868 182 R HN 0.244 nan 8.270 nan 0.000 0.453 183 G N 0.243 109.026 108.800 -0.028 0.000 2.679 183 G HA2 -0.109 3.820 3.960 -0.053 0.000 0.212 183 G HA3 -0.109 3.820 3.960 -0.053 0.000 0.212 183 G C 1.149 176.088 174.900 0.064 0.000 1.137 183 G CA 0.163 45.261 45.100 -0.003 0.000 0.787 183 G HN 0.184 nan 8.290 nan 0.000 0.534 184 L N -0.109 121.161 121.223 0.078 0.000 2.640 184 L HA 0.379 4.687 4.340 -0.053 0.000 0.230 184 L C 0.512 177.422 176.870 0.067 0.000 1.123 184 L CA -0.213 54.687 54.840 0.100 0.000 0.900 184 L CB 0.107 42.208 42.059 0.070 0.000 1.146 184 L HN 0.051 nan 8.230 nan 0.000 0.484 185 L N 1.628 122.881 121.223 0.050 0.000 2.350 185 L HA 0.349 4.658 4.340 -0.053 0.000 0.275 185 L C -1.858 175.022 176.870 0.015 0.000 1.099 185 L CA -1.828 53.027 54.840 0.025 0.000 0.808 185 L CB 0.435 42.496 42.059 0.003 0.000 1.149 185 L HN -0.149 nan 8.230 nan 0.000 0.442 186 P HA 0.146 nan 4.420 nan 0.000 0.279 186 P C 0.031 177.322 177.300 -0.016 0.000 1.282 186 P CA -0.436 62.664 63.100 0.000 0.000 0.788 186 P CB 0.989 32.687 31.700 -0.003 0.000 1.139 187 E N -0.586 119.602 120.200 -0.021 0.000 2.031 187 E HA -0.079 4.240 4.350 -0.053 0.000 0.193 187 E C 0.859 177.433 176.600 -0.045 0.000 0.994 187 E CA 1.108 57.490 56.400 -0.030 0.000 0.800 187 E CB -0.302 29.380 29.700 -0.030 0.000 0.752 187 E HN 0.325 nan 8.360 nan 0.000 0.447 188 S N -0.158 115.507 115.700 -0.058 0.000 2.562 188 S HA 0.205 4.643 4.470 -0.053 0.000 0.275 188 S C 0.450 175.009 174.600 -0.068 0.000 1.281 188 S CA -0.480 57.673 58.200 -0.079 0.000 1.045 188 S CB 0.595 63.719 63.200 -0.127 0.000 0.962 188 S HN 0.153 nan 8.310 nan 0.000 0.503 189 L N 2.930 124.122 121.223 -0.051 0.000 2.741 189 L HA 0.291 4.599 4.340 -0.053 0.000 0.237 189 L C -0.126 176.780 176.870 0.060 0.000 1.178 189 L CA -0.286 54.554 54.840 -0.001 0.000 0.973 189 L CB -0.059 42.003 42.059 0.005 0.000 1.255 189 L HN 0.524 nan 8.230 nan 0.000 0.498 190 D N 1.274 121.624 120.400 -0.084 0.000 2.455 190 D HA 0.174 4.783 4.640 -0.053 0.000 0.241 190 D C -0.460 175.761 176.300 -0.132 0.000 1.138 190 D CA 0.770 54.658 54.000 -0.187 0.000 0.877 190 D CB 0.614 41.076 40.800 -0.562 0.000 1.187 190 D HN 0.125 nan 8.370 nan 0.000 0.451 191 Y N -1.091 119.159 120.300 -0.083 0.000 2.625 191 Y HA 0.599 5.117 4.550 -0.052 0.000 0.338 191 Y C -1.366 174.476 175.900 -0.095 0.000 1.123 191 Y CA -1.487 56.549 58.100 -0.106 0.000 1.046 191 Y CB 0.945 39.397 38.460 -0.014 0.000 1.299 191 Y HN 0.233 nan 8.280 nan 0.000 0.464 192 W N 0.986 122.544 121.300 0.431 0.000 2.578 192 W HA 0.621 5.248 4.660 -0.054 0.000 0.346 192 W C -0.636 176.146 176.519 0.438 0.000 1.075 192 W CA -0.730 56.810 57.345 0.326 0.000 1.233 192 W CB 2.266 31.876 29.460 0.249 0.000 1.358 192 W HN 0.715 nan 8.180 nan 0.000 0.574 193 T N 2.383 117.295 114.554 0.598 0.000 2.912 193 T HA 0.650 4.969 4.350 -0.053 0.000 0.299 193 T C -1.632 173.329 174.700 0.435 0.000 1.052 193 T CA -0.270 62.097 62.100 0.445 0.000 0.996 193 T CB 1.279 70.347 68.868 0.332 0.000 1.070 193 T HN 0.338 nan 8.240 nan 0.000 0.465 194 Y N 2.201 122.635 120.300 0.223 0.000 2.592 194 Y HA 0.776 5.294 4.550 -0.053 0.000 0.334 194 Y C -3.209 172.819 175.900 0.214 0.000 1.136 194 Y CA -2.556 55.655 58.100 0.185 0.000 1.042 194 Y CB 0.985 39.541 38.460 0.160 0.000 1.325 194 Y HN 0.390 nan 8.280 nan 0.000 0.457 195 P HA 0.492 nan 4.420 nan 0.000 0.281 195 P C -0.444 176.911 177.300 0.092 0.000 1.252 195 P CA 0.403 63.527 63.100 0.041 0.000 0.778 195 P CB 1.872 33.633 31.700 0.102 0.000 0.895 196 G N 1.511 110.364 108.800 0.089 0.000 2.896 196 G HA2 0.631 4.560 3.960 -0.053 0.000 0.247 196 G HA3 0.631 4.560 3.960 -0.053 0.000 0.247 196 G C -1.040 174.024 174.900 0.272 0.000 1.187 196 G CA -0.333 44.932 45.100 0.275 0.000 0.837 196 G HN 0.664 nan 8.290 nan 0.000 0.559 197 S N -1.330 114.619 115.700 0.415 0.000 2.697 197 S HA 0.702 5.140 4.470 -0.053 0.000 0.289 197 S C -0.413 174.410 174.600 0.371 0.000 1.149 197 S CA -0.771 57.595 58.200 0.276 0.000 0.850 197 S CB 1.039 64.352 63.200 0.188 0.000 1.151 197 S HN 0.703 nan 8.310 nan 0.000 0.491 198 L N 1.780 123.115 121.223 0.187 0.000 2.514 198 L HA 0.184 4.492 4.340 -0.053 0.000 0.280 198 L C 1.804 178.798 176.870 0.207 0.000 1.223 198 L CA 0.179 55.130 54.840 0.186 0.000 0.864 198 L CB 0.164 42.241 42.059 0.031 0.000 1.118 198 L HN 1.084 nan 8.230 nan 0.000 0.494 199 T N -3.103 111.627 114.554 0.292 0.000 3.107 199 T HA 0.042 4.361 4.350 -0.053 0.000 0.249 199 T C 0.649 175.431 174.700 0.137 0.000 1.096 199 T CA 0.136 62.379 62.100 0.239 0.000 1.012 199 T CB -0.278 68.751 68.868 0.269 0.000 0.977 199 T HN 0.727 nan 8.240 nan 0.000 0.527 200 T N -0.205 114.294 114.554 -0.092 0.000 2.885 200 T HA 0.620 4.938 4.350 -0.053 0.000 0.285 200 T C -3.301 170.792 174.700 -1.011 0.000 1.019 200 T CA -2.583 59.132 62.100 -0.641 0.000 1.010 200 T CB 1.618 70.241 68.868 -0.408 0.000 1.022 200 T HN -0.196 nan 8.240 nan 0.000 0.466 201 P HA 0.114 nan 4.420 nan 0.000 0.265 201 P C -1.697 174.871 177.300 -1.219 0.000 1.187 201 P CA -1.006 60.985 63.100 -1.848 0.000 0.766 201 P CB 0.020 30.127 31.700 -2.655 0.000 0.820 202 P HA 0.093 nan 4.420 nan 0.000 0.253 202 P C 0.179 177.157 177.300 -0.536 0.000 1.281 202 P CA 0.179 62.681 63.100 -0.996 0.000 0.792 202 P CB -0.077 31.409 31.700 -0.358 0.000 1.193 203 L N -2.686 118.268 121.223 -0.448 0.000 3.843 203 L HA -0.206 4.103 4.340 -0.053 0.000 0.411 203 L C 0.247 177.077 176.870 -0.066 0.000 1.205 203 L CA 0.069 54.789 54.840 -0.199 0.000 0.945 203 L CB -2.240 39.733 42.059 -0.142 0.000 1.929 203 L HN 0.094 nan 8.230 nan 0.000 0.934 204 L N 0.714 121.892 121.223 -0.076 0.000 2.456 204 L HA 0.054 4.362 4.340 -0.053 0.000 0.272 204 L C 1.255 178.125 176.870 -0.000 0.000 1.189 204 L CA 0.333 55.151 54.840 -0.038 0.000 0.846 204 L CB 0.297 42.315 42.059 -0.068 0.000 1.111 204 L HN 0.144 nan 8.230 nan 0.000 0.475 205 E N 2.360 122.567 120.200 0.011 0.000 2.122 205 E HA 0.110 4.429 4.350 -0.053 0.000 0.288 205 E C -0.166 176.441 176.600 0.012 0.000 1.260 205 E CA -0.246 56.177 56.400 0.038 0.000 1.344 205 E CB 0.130 29.861 29.700 0.051 0.000 1.337 205 E HN 0.635 nan 8.360 nan 0.000 0.484 206 C N 0.812 120.108 119.300 -0.007 0.000 3.491 206 C HA 0.208 4.636 4.460 -0.053 0.000 0.298 206 C C 0.562 175.529 174.990 -0.038 0.000 1.424 206 C CA -0.480 58.516 59.018 -0.037 0.000 1.772 206 C CB -0.174 27.512 27.740 -0.090 0.000 2.447 206 C HN 0.252 nan 8.230 nan 0.000 0.670 207 V N 1.745 121.625 119.914 -0.057 0.000 2.398 207 V HA 0.363 4.451 4.120 -0.053 0.000 0.286 207 V C 0.132 176.094 176.094 -0.220 0.000 1.026 207 V CA 0.238 62.413 62.300 -0.209 0.000 0.868 207 V CB 1.526 33.094 31.823 -0.426 0.000 0.982 207 V HN 0.312 nan 8.190 nan 0.000 0.443 208 T N 4.799 119.188 114.554 -0.274 0.000 2.727 208 T HA 0.281 4.600 4.350 -0.053 0.000 0.298 208 T C -0.512 173.953 174.700 -0.393 0.000 0.942 208 T CA 0.019 61.960 62.100 -0.265 0.000 0.997 208 T CB 0.028 68.746 68.868 -0.250 0.000 0.917 208 T HN 0.582 nan 8.240 nan 0.000 0.487 209 W N 3.692 124.774 121.300 -0.365 0.000 2.351 209 W HA 0.577 5.202 4.660 -0.057 0.000 0.311 209 W C -0.082 176.300 176.519 -0.229 0.000 1.168 209 W CA -0.787 56.349 57.345 -0.347 0.000 1.200 209 W CB 0.633 29.747 29.460 -0.576 0.000 1.221 209 W HN 0.457 nan 8.180 nan 0.000 0.519 210 I N 4.767 125.367 120.570 0.050 0.000 2.448 210 I HA 0.239 4.377 4.170 -0.053 0.000 0.281 210 I C -0.851 175.318 176.117 0.087 0.000 1.027 210 I CA -0.906 60.375 61.300 -0.033 0.000 1.111 210 I CB 0.993 38.783 38.000 -0.350 0.000 1.236 210 I HN -0.087 nan 8.210 nan 0.000 0.452 211 V N 6.922 126.968 119.914 0.219 0.000 2.357 211 V HA 0.381 4.469 4.120 -0.053 0.000 0.284 211 V C 0.292 176.531 176.094 0.242 0.000 1.018 211 V CA -0.617 61.778 62.300 0.159 0.000 0.841 211 V CB 1.749 33.634 31.823 0.104 0.000 0.991 211 V HN 0.506 nan 8.190 nan 0.000 0.437 212 L N 4.334 125.601 121.223 0.074 0.000 2.416 212 L HA 0.268 4.577 4.340 -0.053 0.000 0.272 212 L C 1.660 178.587 176.870 0.096 0.000 1.161 212 L CA -0.001 54.872 54.840 0.054 0.000 0.845 212 L CB 0.655 42.711 42.059 -0.004 0.000 1.119 212 L HN 0.725 nan 8.230 nan 0.000 0.464 213 K N 2.537 122.861 120.400 -0.127 0.000 2.057 213 K HA -0.090 4.199 4.320 -0.053 0.000 0.206 213 K C 0.712 177.336 176.600 0.040 0.000 1.050 213 K CA 0.922 57.104 56.287 -0.175 0.000 0.935 213 K CB 0.228 32.272 32.500 -0.761 0.000 0.715 213 K HN 0.599 nan 8.250 nan 0.000 0.439 214 E N 2.432 122.605 120.200 -0.045 0.000 2.223 214 E HA 0.113 4.432 4.350 -0.053 0.000 0.282 214 E C -2.358 174.271 176.600 0.049 0.000 1.046 214 E CA -2.501 53.897 56.400 -0.003 0.000 0.857 214 E CB 0.925 30.595 29.700 -0.051 0.000 1.055 214 E HN 0.157 nan 8.360 nan 0.000 0.409 215 P HA 0.134 nan 4.420 nan 0.000 0.276 215 P C -0.194 177.143 177.300 0.061 0.000 1.252 215 P CA -0.255 62.879 63.100 0.057 0.000 0.802 215 P CB 0.717 32.440 31.700 0.037 0.000 1.035 216 I N -2.119 118.492 120.570 0.069 0.000 2.488 216 I HA 0.465 4.603 4.170 -0.053 0.000 0.299 216 I C -0.210 175.951 176.117 0.074 0.000 0.984 216 I CA -0.607 60.733 61.300 0.067 0.000 1.250 216 I CB 1.280 39.324 38.000 0.074 0.000 1.389 216 I HN 0.065 nan 8.210 nan 0.000 0.488 217 S N 4.492 120.226 115.700 0.057 0.000 2.508 217 S HA 0.612 5.050 4.470 -0.053 0.000 0.284 217 S C -0.088 174.525 174.600 0.022 0.000 1.192 217 S CA -0.717 57.510 58.200 0.045 0.000 1.070 217 S CB 1.557 64.779 63.200 0.036 0.000 1.004 217 S HN 0.628 nan 8.310 nan 0.000 0.493 218 V N 0.550 120.460 119.914 -0.006 0.000 2.960 218 V HA 0.862 4.951 4.120 -0.053 0.000 0.315 218 V C 0.172 176.233 176.094 -0.056 0.000 1.087 218 V CA -1.168 61.102 62.300 -0.050 0.000 0.982 218 V CB 1.554 33.296 31.823 -0.135 0.000 1.039 218 V HN 0.851 nan 8.190 nan 0.000 0.437 219 S N 1.030 116.693 115.700 -0.062 0.000 2.603 219 S HA 0.264 4.703 4.470 -0.053 0.000 0.268 219 S C 1.330 175.886 174.600 -0.074 0.000 1.317 219 S CA 0.436 58.606 58.200 -0.050 0.000 1.012 219 S CB 1.237 64.417 63.200 -0.034 0.000 0.926 219 S HN 1.273 nan 8.310 nan 0.000 0.539 220 S N 1.072 116.742 115.700 -0.050 0.000 2.383 220 S HA -0.152 4.286 4.470 -0.053 0.000 0.229 220 S C 1.915 176.480 174.600 -0.058 0.000 1.030 220 S CA 1.592 59.762 58.200 -0.051 0.000 1.002 220 S CB -0.755 62.429 63.200 -0.027 0.000 0.829 220 S HN 0.839 nan 8.310 nan 0.000 0.467 221 E N 0.968 121.141 120.200 -0.046 0.000 2.150 221 E HA -0.168 4.150 4.350 -0.053 0.000 0.193 221 E C 2.037 178.602 176.600 -0.058 0.000 0.985 221 E CA 0.836 57.212 56.400 -0.040 0.000 0.814 221 E CB -0.722 28.965 29.700 -0.023 0.000 0.752 221 E HN 0.652 nan 8.360 nan 0.000 0.466 222 Q N 0.793 120.541 119.800 -0.087 0.000 2.020 222 Q HA -0.095 4.213 4.340 -0.053 0.000 0.202 222 Q C 2.509 178.352 176.000 -0.260 0.000 0.982 222 Q CA 1.933 57.657 55.803 -0.131 0.000 0.838 222 Q CB -0.079 28.568 28.738 -0.151 0.000 0.899 222 Q HN 0.196 nan 8.270 nan 0.000 0.423 223 V N 0.943 120.656 119.914 -0.336 0.000 2.427 223 V HA -0.242 3.846 4.120 -0.053 0.000 0.248 223 V C 2.202 178.177 176.094 -0.197 0.000 1.051 223 V CA 1.355 63.391 62.300 -0.441 0.000 1.048 223 V CB -0.620 31.022 31.823 -0.302 0.000 0.666 223 V HN 0.317 nan 8.190 nan 0.000 0.456 224 L N -0.371 120.795 121.223 -0.095 0.000 2.079 224 L HA -0.206 4.102 4.340 -0.053 0.000 0.210 224 L C 2.651 179.520 176.870 -0.002 0.000 1.081 224 L CA 1.765 56.590 54.840 -0.024 0.000 0.752 224 L CB -0.519 41.532 42.059 -0.014 0.000 0.896 224 L HN 0.279 nan 8.230 nan 0.000 0.433 225 K N -0.881 119.516 120.400 -0.004 0.000 2.097 225 K HA -0.159 4.129 4.320 -0.053 0.000 0.206 225 K C 2.010 178.619 176.600 0.014 0.000 1.049 225 K CA 1.219 57.510 56.287 0.006 0.000 0.933 225 K CB -0.199 32.299 32.500 -0.003 0.000 0.717 225 K HN 0.040 nan 8.250 nan 0.000 0.442 226 F N 1.522 121.264 119.950 -0.346 0.000 2.120 226 F HA -0.185 4.319 4.527 -0.038 0.000 0.300 226 F C 2.009 177.672 175.800 -0.228 0.000 1.095 226 F CA 1.406 59.060 58.000 -0.577 0.000 1.249 226 F CB -0.355 37.916 39.000 -1.214 0.000 0.995 226 F HN -0.050 nan 8.300 nan 0.000 0.480 227 R N 0.018 120.589 120.500 0.119 0.000 2.339 227 R HA -0.052 4.256 4.340 -0.053 0.000 0.199 227 R C 1.629 178.010 176.300 0.134 0.000 1.018 227 R CA 0.487 56.735 56.100 0.245 0.000 1.036 227 R CB -0.219 30.199 30.300 0.196 0.000 0.899 227 R HN 0.314 nan 8.270 nan 0.000 0.473 228 K N -0.055 120.385 120.400 0.066 0.000 2.379 228 K HA 0.068 4.356 4.320 -0.053 0.000 0.194 228 K C 0.285 176.889 176.600 0.007 0.000 1.031 228 K CA -0.078 56.224 56.287 0.025 0.000 1.037 228 K CB 0.251 32.750 32.500 -0.003 0.000 0.824 228 K HN -0.060 nan 8.250 nan 0.000 0.516 229 L N 1.807 123.043 121.223 0.021 0.000 2.492 229 L HA -0.020 4.288 4.340 -0.053 0.000 0.280 229 L C 0.108 176.961 176.870 -0.028 0.000 1.240 229 L CA 0.801 55.646 54.840 0.008 0.000 0.831 229 L CB -0.034 42.085 42.059 0.100 0.000 1.100 229 L HN 0.132 nan 8.230 nan 0.000 0.505 230 N N 1.487 120.165 118.700 -0.037 0.000 2.321 230 N HA 0.256 4.964 4.740 -0.053 0.000 0.299 230 N C 0.502 176.003 175.510 -0.015 0.000 1.048 230 N CA -0.532 52.493 53.050 -0.042 0.000 0.836 230 N CB 1.273 39.762 38.487 0.003 0.000 1.269 230 N HN 0.428 nan 8.380 nan 0.000 0.486 231 F N 0.557 120.524 119.950 0.028 0.000 2.186 231 F HA -0.111 4.361 4.527 -0.092 0.000 0.299 231 F C 1.679 177.444 175.800 -0.060 0.000 1.090 231 F CA 0.228 58.215 58.000 -0.021 0.000 1.307 231 F CB 0.093 39.091 39.000 -0.003 0.000 1.019 231 F HN 0.521 nan 8.300 nan 0.000 0.489 232 N N 1.297 120.094 118.700 0.162 0.000 2.424 232 N HA 0.131 4.839 4.740 -0.053 0.000 0.257 232 N C 0.169 175.693 175.510 0.024 0.000 1.250 232 N CA 0.160 53.250 53.050 0.067 0.000 0.946 232 N CB 0.660 39.183 38.487 0.061 0.000 1.175 232 N HN 0.028 nan 8.380 nan 0.000 0.477 233 G N -0.658 108.141 108.800 -0.000 0.000 2.537 233 G HA2 0.083 4.011 3.960 -0.053 0.000 0.273 233 G HA3 0.083 4.011 3.960 -0.053 0.000 0.273 233 G C -0.308 174.589 174.900 -0.006 0.000 1.189 233 G CA -0.567 44.526 45.100 -0.012 0.000 0.881 233 G HN 0.740 nan 8.290 nan 0.000 0.535 234 E N -0.244 119.949 120.200 -0.011 0.000 2.558 234 E HA 0.263 4.581 4.350 -0.053 0.000 0.255 234 E C 1.327 177.923 176.600 -0.007 0.000 0.968 234 E CA 1.102 57.496 56.400 -0.010 0.000 0.939 234 E CB -0.035 29.656 29.700 -0.014 0.000 0.921 234 E HN 1.053 nan 8.360 nan 0.000 0.477 235 G N 3.696 112.493 108.800 -0.004 0.000 2.175 235 G HA2 -0.268 3.660 3.960 -0.053 0.000 0.244 235 G HA3 -0.268 3.660 3.960 -0.053 0.000 0.244 235 G C 0.032 174.932 174.900 0.001 0.000 0.982 235 G CA 0.337 45.436 45.100 -0.002 0.000 0.641 235 G HN 0.586 nan 8.290 nan 0.000 0.527 236 E N 0.583 120.785 120.200 0.004 0.000 2.232 236 E HA 0.514 4.832 4.350 -0.053 0.000 0.265 236 E C -2.333 174.276 176.600 0.015 0.000 1.001 236 E CA -2.056 54.349 56.400 0.008 0.000 0.870 236 E CB 1.066 30.771 29.700 0.008 0.000 1.175 236 E HN 0.096 nan 8.360 nan 0.000 0.407 237 P HA -0.047 nan 4.420 nan 0.000 0.265 237 P C -0.919 176.404 177.300 0.038 0.000 1.193 237 P CA 0.213 63.329 63.100 0.026 0.000 0.765 237 P CB 0.381 32.097 31.700 0.026 0.000 0.823 238 E N 2.408 122.631 120.200 0.038 0.000 2.351 238 E HA -0.007 4.312 4.350 -0.053 0.000 0.266 238 E C -0.410 176.231 176.600 0.068 0.000 1.031 238 E CA -0.035 56.392 56.400 0.046 0.000 0.911 238 E CB 0.277 29.997 29.700 0.034 0.000 0.986 238 E HN 0.349 nan 8.360 nan 0.000 0.446 239 E N 5.885 126.143 120.200 0.095 0.000 2.235 239 E HA 0.183 4.501 4.350 -0.053 0.000 0.252 239 E C -0.757 175.915 176.600 0.120 0.000 0.886 239 E CA -0.586 55.908 56.400 0.157 0.000 0.767 239 E CB 0.736 30.573 29.700 0.228 0.000 1.205 239 E HN 0.576 nan 8.360 nan 0.000 0.421 240 L N 4.301 125.563 121.223 0.064 0.000 2.490 240 L HA 0.127 4.435 4.340 -0.053 0.000 0.274 240 L C 0.912 177.583 176.870 -0.333 0.000 1.201 240 L CA 0.345 55.157 54.840 -0.045 0.000 0.869 240 L CB 0.463 42.536 42.059 0.023 0.000 1.123 240 L HN 0.594 nan 8.230 nan 0.000 0.484 241 M N 6.186 125.462 119.600 -0.540 0.000 2.821 241 M HA 0.297 4.745 4.480 -0.053 0.000 0.305 241 M C -0.757 175.283 176.300 -0.433 0.000 1.466 241 M CA -0.257 54.355 55.300 -1.147 0.000 1.526 241 M CB -0.195 32.034 32.600 -0.619 0.000 1.321 241 M HN 0.459 nan 8.290 nan 0.000 0.492 242 V N 0.714 120.391 119.914 -0.394 0.000 3.159 242 V HA 0.553 4.641 4.120 -0.053 0.000 0.308 242 V C -0.312 175.781 176.094 -0.001 0.000 1.190 242 V CA -0.964 61.287 62.300 -0.081 0.000 1.037 242 V CB 1.922 33.832 31.823 0.145 0.000 1.060 242 V HN 0.718 nan 8.190 nan 0.000 0.437 243 D N 2.070 122.517 120.400 0.078 0.000 2.708 243 D HA -0.159 4.449 4.640 -0.053 0.000 0.236 243 D C 0.238 176.423 176.300 -0.193 0.000 1.146 243 D CA 1.378 55.478 54.000 0.167 0.000 0.662 243 D CB -0.899 39.986 40.800 0.141 0.000 1.059 243 D HN 1.053 nan 8.370 nan 0.000 0.428 244 N N 0.427 118.924 118.700 -0.338 0.000 3.052 244 N HA 0.059 4.767 4.740 -0.053 0.000 0.302 244 N C -0.165 174.955 175.510 -0.650 0.000 1.332 244 N CA -0.523 51.895 53.050 -1.052 0.000 1.129 244 N CB -0.466 37.620 38.487 -0.667 0.000 1.436 244 N HN 0.413 nan 8.380 nan 0.000 0.536 245 W N -0.594 120.505 121.300 -0.335 0.000 2.785 245 W HA 0.514 5.141 4.660 -0.055 0.000 0.333 245 W C -0.432 176.213 176.519 0.210 0.000 1.062 245 W CA -1.092 56.271 57.345 0.030 0.000 1.233 245 W CB 0.687 30.178 29.460 0.053 0.000 1.413 245 W HN -0.129 nan 8.180 nan 0.000 0.489 246 R N 4.438 125.185 120.500 0.412 0.000 2.390 246 R HA 0.315 4.624 4.340 -0.053 0.000 0.291 246 R C -2.012 174.443 176.300 0.258 0.000 1.070 246 R CA -1.245 54.991 56.100 0.226 0.000 1.014 246 R CB 1.018 31.482 30.300 0.273 0.000 1.007 246 R HN 0.184 nan 8.270 nan 0.000 0.466 247 P HA 0.087 nan 4.420 nan 0.000 0.276 247 P C -1.045 176.310 177.300 0.092 0.000 1.261 247 P CA -0.399 62.849 63.100 0.246 0.000 0.800 247 P CB 0.564 32.350 31.700 0.143 0.000 1.066 248 A N 1.725 124.587 122.820 0.069 0.000 2.565 248 A HA 0.098 4.387 4.320 -0.053 0.000 0.237 248 A C 0.445 178.011 177.584 -0.029 0.000 1.053 248 A CA 0.349 52.374 52.037 -0.021 0.000 0.755 248 A CB -0.540 18.444 19.000 -0.028 0.000 0.980 248 A HN 0.428 nan 8.150 nan 0.000 0.506 249 Q N 1.014 120.785 119.800 -0.049 0.000 2.297 249 Q HA 0.469 4.778 4.340 -0.053 0.000 0.269 249 Q C -2.542 173.435 176.000 -0.038 0.000 1.051 249 Q CA -2.156 53.628 55.803 -0.031 0.000 0.869 249 Q CB 0.326 29.061 28.738 -0.006 0.000 1.346 249 Q HN 0.471 nan 8.270 nan 0.000 0.457 250 P HA -0.059 nan 4.420 nan 0.000 0.262 250 P C 0.555 177.840 177.300 -0.024 0.000 1.182 250 P CA 0.042 63.127 63.100 -0.026 0.000 0.761 250 P CB 0.429 32.120 31.700 -0.015 0.000 0.795 251 L N 4.142 125.339 121.223 -0.043 0.000 2.141 251 L HA -0.055 4.254 4.340 -0.053 0.000 0.209 251 L C 0.667 177.535 176.870 -0.003 0.000 1.094 251 L CA 1.368 56.179 54.840 -0.048 0.000 0.763 251 L CB -0.903 41.109 42.059 -0.078 0.000 0.908 251 L HN 0.385 nan 8.230 nan 0.000 0.437 252 K N 0.979 121.378 120.400 -0.002 0.000 3.257 252 K HA -0.266 4.023 4.320 -0.053 0.000 0.270 252 K C 0.035 176.647 176.600 0.020 0.000 0.984 252 K CA 0.639 56.933 56.287 0.012 0.000 0.739 252 K CB -2.195 30.319 32.500 0.023 0.000 1.351 252 K HN 0.850 nan 8.250 nan 0.000 0.463 253 N N -1.382 117.325 118.700 0.011 0.000 2.693 253 N HA -0.294 4.414 4.740 -0.053 0.000 0.250 253 N C -0.303 175.228 175.510 0.035 0.000 1.033 253 N CA 1.479 54.539 53.050 0.017 0.000 0.747 253 N CB -0.792 37.704 38.487 0.015 0.000 0.964 253 N HN 0.475 nan 8.380 nan 0.000 0.540 254 R N 0.098 120.626 120.500 0.047 0.000 2.707 254 R HA 0.254 4.562 4.340 -0.053 0.000 0.270 254 R C 0.203 176.541 176.300 0.064 0.000 1.083 254 R CA -0.102 56.046 56.100 0.080 0.000 1.182 254 R CB 0.470 30.851 30.300 0.135 0.000 1.084 254 R HN 0.373 nan 8.270 nan 0.000 0.528 255 Q N 1.346 121.200 119.800 0.089 0.000 2.331 255 Q HA 0.359 4.667 4.340 -0.053 0.000 0.267 255 Q C -0.965 175.107 176.000 0.120 0.000 1.006 255 Q CA -0.461 55.387 55.803 0.075 0.000 0.818 255 Q CB 1.565 30.340 28.738 0.062 0.000 1.276 255 Q HN 0.455 nan 8.270 nan 0.000 0.450 256 I N 3.883 124.508 120.570 0.092 0.000 2.342 256 I HA 0.275 4.413 4.170 -0.053 0.000 0.291 256 I C -0.096 176.113 176.117 0.155 0.000 1.010 256 I CA -0.573 60.817 61.300 0.150 0.000 1.308 256 I CB 0.660 38.689 38.000 0.048 0.000 1.400 256 I HN 0.259 nan 8.210 nan 0.000 0.488 257 K N 5.036 125.556 120.400 0.200 0.000 2.156 257 K HA 0.749 5.037 4.320 -0.053 0.000 0.254 257 K C -0.609 176.075 176.600 0.141 0.000 0.950 257 K CA -0.634 55.726 56.287 0.121 0.000 0.849 257 K CB 2.221 34.764 32.500 0.072 0.000 1.100 257 K HN 0.651 nan 8.250 nan 0.000 0.434 258 A N 0.706 123.506 122.820 -0.033 0.000 2.324 258 A HA 0.353 4.642 4.320 -0.053 0.000 0.330 258 A C 0.813 178.160 177.584 -0.394 0.000 1.165 258 A CA -0.434 51.411 52.037 -0.320 0.000 0.813 258 A CB 0.671 19.268 19.000 -0.673 0.000 1.197 258 A HN 0.719 nan 8.150 nan 0.000 0.484 259 S N 0.599 115.964 115.700 -0.559 0.000 2.593 259 S HA 0.303 4.742 4.470 -0.053 0.000 0.217 259 S C 0.226 174.861 174.600 0.059 0.000 0.966 259 S CA 0.415 58.354 58.200 -0.434 0.000 0.914 259 S CB -0.812 61.750 63.200 -1.063 0.000 0.776 259 S HN 1.072 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.947 119.950 -0.004 0.000 2.286 260 F HA 0.000 4.495 4.527 -0.053 0.000 0.279 260 F CA 0.000 57.918 58.000 -0.137 0.000 1.383 260 F CB 0.000 38.866 39.000 -0.224 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574