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 3dv7_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNA GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.357 175.328 0.048 0.000 0.993 3 H CA 0.000 56.056 56.048 0.014 0.000 1.023 3 H CB 0.000 29.767 29.762 0.009 0.000 1.292 4 H N 2.441 121.389 119.070 -0.203 0.000 2.790 4 H HA 0.045 4.600 4.556 -0.003 0.000 0.358 4 H C -0.088 175.202 175.328 -0.063 0.000 1.103 4 H CA 0.386 56.324 56.048 -0.183 0.000 1.426 4 H CB 0.201 29.813 29.762 -0.250 0.000 1.424 4 H HN 0.533 nan 8.280 nan 0.000 0.599 5 W N 4.113 125.305 121.300 -0.179 0.000 2.137 5 W HA 0.463 5.125 4.660 0.004 0.000 0.344 5 W C -0.623 175.927 176.519 0.051 0.000 1.286 5 W CA -0.145 57.156 57.345 -0.072 0.000 1.240 5 W CB -0.095 29.111 29.460 -0.424 0.000 1.141 5 W HN 0.673 nan 8.180 nan 0.000 0.579 6 G N 1.337 110.277 108.800 0.234 0.000 2.604 6 G HA2 0.375 4.314 3.960 -0.035 0.000 0.242 6 G HA3 0.375 4.314 3.960 -0.035 0.000 0.242 6 G C -1.873 172.976 174.900 -0.086 0.000 1.208 6 G CA -0.709 44.312 45.100 -0.131 0.000 0.912 6 G HN 0.447 nan 8.290 nan 0.000 0.502 7 Y N 0.880 121.180 120.300 0.001 0.000 2.707 7 Y HA 0.470 4.991 4.550 -0.047 0.000 0.249 7 Y C 1.464 177.328 175.900 -0.060 0.000 1.166 7 Y CA -0.253 57.854 58.100 0.013 0.000 1.184 7 Y CB 0.971 39.433 38.460 0.003 0.000 1.240 7 Y HN 0.664 nan 8.280 nan 0.000 0.547 8 G N 0.012 108.834 108.800 0.037 0.000 2.588 8 G HA2 0.083 4.022 3.960 -0.035 0.000 0.281 8 G HA3 0.083 4.022 3.960 -0.035 0.000 0.281 8 G C 1.005 175.942 174.900 0.062 0.000 1.236 8 G CA -0.315 44.814 45.100 0.048 0.000 0.969 8 G HN -0.017 nan 8.290 nan 0.000 0.504 9 K N -0.797 119.650 120.400 0.078 0.000 2.148 9 K HA -0.086 4.213 4.320 -0.035 0.000 0.204 9 K C 1.754 178.290 176.600 -0.105 0.000 1.050 9 K CA 1.320 57.611 56.287 0.006 0.000 0.942 9 K CB -0.157 32.349 32.500 0.010 0.000 0.724 9 K HN 0.611 nan 8.250 nan 0.000 0.446 10 H N -0.833 118.204 119.070 -0.055 0.000 2.586 10 H HA 0.101 4.635 4.556 -0.036 0.000 0.273 10 H C 0.415 175.457 175.328 -0.477 0.000 0.997 10 H CA 0.563 56.460 56.048 -0.253 0.000 1.177 10 H CB 0.343 30.010 29.762 -0.157 0.000 1.471 10 H HN 0.319 nan 8.280 nan 0.000 0.538 11 N N -0.711 117.941 118.700 -0.080 0.000 2.167 11 N HA 0.108 4.827 4.740 -0.035 0.000 0.234 11 N C 0.718 176.385 175.510 0.261 0.000 1.312 11 N CA 0.169 53.248 53.050 0.048 0.000 0.861 11 N CB -0.058 38.491 38.487 0.103 0.000 1.217 11 N HN 0.135 nan 8.380 nan 0.000 0.504 12 G N 1.369 110.277 108.800 0.180 0.000 2.653 12 G HA2 0.275 4.214 3.960 -0.035 0.000 0.265 12 G HA3 0.275 4.214 3.960 -0.035 0.000 0.265 12 G C -1.444 173.177 174.900 -0.464 0.000 1.237 12 G CA -1.038 44.067 45.100 0.010 0.000 0.946 12 G HN -0.066 nan 8.290 nan 0.000 0.522 13 P HA -0.146 nan 4.420 nan 0.000 0.218 13 P C 1.545 178.341 177.300 -0.840 0.000 1.152 13 P CA 1.169 63.156 63.100 -1.855 0.000 0.857 13 P CB 0.238 31.214 31.700 -1.207 0.000 0.787 14 E N -1.957 117.971 120.200 -0.453 0.000 2.418 14 E HA -0.142 4.187 4.350 -0.035 0.000 0.197 14 E C 1.538 178.011 176.600 -0.211 0.000 1.026 14 E CA 0.938 57.167 56.400 -0.284 0.000 0.862 14 E CB -0.595 28.922 29.700 -0.305 0.000 0.799 14 E HN 0.558 nan 8.360 nan 0.000 0.518 15 H N -2.116 116.922 119.070 -0.054 0.000 2.654 15 H HA 0.016 4.552 4.556 -0.034 0.000 0.264 15 H C 1.282 176.675 175.328 0.108 0.000 0.954 15 H CA -0.058 56.008 56.048 0.030 0.000 1.199 15 H CB 0.142 29.945 29.762 0.069 0.000 1.446 15 H HN 0.195 nan 8.280 nan 0.000 0.516 16 W N 2.025 123.385 121.300 0.101 0.000 2.331 16 W HA -0.183 4.457 4.660 -0.033 0.000 0.291 16 W C 2.450 179.017 176.519 0.080 0.000 1.214 16 W CA 1.534 58.940 57.345 0.101 0.000 1.228 16 W CB -1.314 28.168 29.460 0.038 0.000 1.135 16 W HN 0.577 nan 8.180 nan 0.000 0.537 17 H N -0.753 118.484 119.070 0.279 0.000 2.489 17 H HA -0.043 4.493 4.556 -0.034 0.000 0.295 17 H C 1.795 177.179 175.328 0.092 0.000 1.082 17 H CA 1.877 58.022 56.048 0.161 0.000 1.295 17 H CB -0.710 29.102 29.762 0.084 0.000 1.380 17 H HN 0.049 nan 8.280 nan 0.000 0.548 18 K N -0.000 120.077 120.400 -0.537 0.000 2.097 18 K HA -0.104 4.195 4.320 -0.035 0.000 0.205 18 K C 1.101 177.576 176.600 -0.209 0.000 1.050 18 K CA 1.497 57.582 56.287 -0.336 0.000 0.938 18 K CB 0.176 32.495 32.500 -0.301 0.000 0.718 18 K HN 0.471 nan 8.250 nan 0.000 0.442 19 D N -0.936 119.307 120.400 -0.261 0.000 2.380 19 D HA 0.040 4.659 4.640 -0.035 0.000 0.212 19 D C -0.309 175.473 176.300 -0.863 0.000 1.021 19 D CA 0.623 54.281 54.000 -0.570 0.000 0.884 19 D CB 0.517 40.866 40.800 -0.752 0.000 1.001 19 D HN 0.024 nan 8.370 nan 0.000 0.506 20 F N 0.364 120.276 119.950 -0.064 0.000 2.564 20 F HA 0.313 4.818 4.527 -0.037 0.000 0.361 20 F C -1.870 173.938 175.800 0.013 0.000 1.161 20 F CA -2.068 55.896 58.000 -0.060 0.000 1.198 20 F CB 1.830 40.750 39.000 -0.133 0.000 1.424 20 F HN -0.252 nan 8.300 nan 0.000 0.517 21 P HA -0.222 nan 4.420 nan 0.000 0.217 21 P C 2.050 179.425 177.300 0.124 0.000 1.148 21 P CA 1.337 64.508 63.100 0.118 0.000 0.834 21 P CB 0.373 32.110 31.700 0.061 0.000 0.783 22 I N -1.117 119.524 120.570 0.119 0.000 2.800 22 I HA -0.233 3.916 4.170 -0.035 0.000 0.266 22 I C 1.757 177.937 176.117 0.104 0.000 1.249 22 I CA 0.628 61.984 61.300 0.093 0.000 1.458 22 I CB -0.202 37.842 38.000 0.073 0.000 1.093 22 I HN -0.093 nan 8.210 nan 0.000 0.466 23 A N 0.357 123.268 122.820 0.153 0.000 2.076 23 A HA -0.200 4.099 4.320 -0.035 0.000 0.220 23 A C 1.967 179.616 177.584 0.108 0.000 1.160 23 A CA 1.382 53.517 52.037 0.164 0.000 0.653 23 A CB -0.318 18.841 19.000 0.264 0.000 0.801 23 A HN 0.479 nan 8.150 nan 0.000 0.455 24 K N -0.109 120.341 120.400 0.084 0.000 2.498 24 K HA 0.229 4.528 4.320 -0.035 0.000 0.207 24 K C 0.948 177.569 176.600 0.034 0.000 1.033 24 K CA 0.084 56.392 56.287 0.035 0.000 1.138 24 K CB 0.552 33.053 32.500 0.001 0.000 0.860 24 K HN 0.385 nan 8.250 nan 0.000 0.490 25 G N 1.082 109.912 108.800 0.051 0.000 2.631 25 G HA2 -0.067 3.872 3.960 -0.035 0.000 0.271 25 G HA3 -0.067 3.872 3.960 -0.035 0.000 0.271 25 G C 0.591 175.518 174.900 0.045 0.000 1.302 25 G CA -0.296 44.833 45.100 0.047 0.000 1.002 25 G HN 0.104 nan 8.290 nan 0.000 0.519 26 E N -0.539 119.689 120.200 0.047 0.000 2.385 26 E HA -0.018 4.312 4.350 -0.035 0.000 0.194 26 E C 1.313 177.957 176.600 0.072 0.000 1.013 26 E CA 0.403 56.833 56.400 0.050 0.000 0.866 26 E CB 0.251 29.977 29.700 0.044 0.000 0.832 26 E HN 0.659 nan 8.360 nan 0.000 0.500 27 R N 0.598 121.152 120.500 0.090 0.000 2.701 27 R HA 0.284 4.603 4.340 -0.035 0.000 0.281 27 R C -0.103 176.292 176.300 0.157 0.000 1.367 27 R CA -0.407 55.773 56.100 0.134 0.000 1.510 27 R CB 0.383 30.764 30.300 0.135 0.000 1.306 27 R HN -0.223 nan 8.270 nan 0.000 0.682 28 Q N 0.881 120.760 119.800 0.131 0.000 2.260 28 Q HA 0.410 4.729 4.340 -0.035 0.000 0.242 28 Q C -0.398 175.691 176.000 0.149 0.000 0.932 28 Q CA -0.129 55.752 55.803 0.130 0.000 0.891 28 Q CB 2.088 30.879 28.738 0.087 0.000 1.222 28 Q HN 0.351 nan 8.270 nan 0.000 0.453 29 S N 1.718 117.500 115.700 0.136 0.000 2.599 29 S HA 0.661 5.110 4.470 -0.035 0.000 0.294 29 S C -2.373 172.198 174.600 -0.048 0.000 1.094 29 S CA -1.119 57.100 58.200 0.032 0.000 0.931 29 S CB 2.122 65.331 63.200 0.014 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.513 nan 4.420 nan 0.000 0.282 30 P C -0.985 176.110 177.300 -0.342 0.000 1.287 30 P CA -0.430 62.312 63.100 -0.597 0.000 0.792 30 P CB 0.620 31.807 31.700 -0.855 0.000 1.163 31 V N -4.256 115.431 119.914 -0.378 0.000 3.160 31 V HA 0.565 4.665 4.120 -0.035 0.000 0.310 31 V C -0.896 175.099 176.094 -0.165 0.000 1.181 31 V CA -1.095 61.058 62.300 -0.245 0.000 1.047 31 V CB 1.499 33.098 31.823 -0.374 0.000 1.068 31 V HN 0.442 nan 8.190 nan 0.000 0.441 32 D N 0.744 121.055 120.400 -0.149 0.000 2.264 32 D HA 0.465 5.084 4.640 -0.035 0.000 0.250 32 D C -0.408 175.782 176.300 -0.182 0.000 1.113 32 D CA -0.219 53.707 54.000 -0.123 0.000 0.871 32 D CB 1.033 41.771 40.800 -0.104 0.000 1.167 32 D HN 0.653 nan 8.370 nan 0.000 0.447 33 I N 3.595 124.037 120.570 -0.213 0.000 2.291 33 I HA 0.114 4.263 4.170 -0.035 0.000 0.292 33 I C 0.160 176.079 176.117 -0.331 0.000 1.064 33 I CA -0.436 60.644 61.300 -0.366 0.000 1.269 33 I CB 0.882 38.499 38.000 -0.638 0.000 1.418 33 I HN 0.372 nan 8.210 nan 0.000 0.485 34 D N 5.823 126.075 120.400 -0.247 0.000 2.393 34 D HA 0.021 4.640 4.640 -0.035 0.000 0.232 34 D C 1.441 177.625 176.300 -0.194 0.000 1.192 34 D CA -0.145 53.756 54.000 -0.166 0.000 0.882 34 D CB 1.288 42.039 40.800 -0.081 0.000 1.038 34 D HN 0.671 nan 8.370 nan 0.000 0.499 35 T N 1.352 115.753 114.554 -0.256 0.000 2.897 35 T HA -0.192 4.137 4.350 -0.035 0.000 0.271 35 T C 1.319 175.883 174.700 -0.227 0.000 1.084 35 T CA 1.045 63.010 62.100 -0.225 0.000 1.123 35 T CB -0.207 68.539 68.868 -0.204 0.000 0.865 35 T HN 0.474 nan 8.240 nan 0.000 0.496 36 H N 0.320 119.392 119.070 0.004 0.000 2.551 36 H HA 0.226 4.761 4.556 -0.034 0.000 0.266 36 H C 1.598 176.925 175.328 -0.001 0.000 0.964 36 H CA 1.101 57.154 56.048 0.008 0.000 1.180 36 H CB 0.196 29.959 29.762 0.001 0.000 1.408 36 H HN 0.467 nan 8.280 nan 0.000 0.563 37 T N -0.228 114.364 114.554 0.062 0.000 2.990 37 T HA 0.275 4.604 4.350 -0.035 0.000 0.250 37 T C 1.139 175.849 174.700 0.017 0.000 1.041 37 T CA 0.122 62.242 62.100 0.033 0.000 1.010 37 T CB 0.327 69.199 68.868 0.007 0.000 1.003 37 T HN 0.298 nan 8.240 nan 0.000 0.499 38 A N 1.990 124.813 122.820 0.004 0.000 2.498 38 A HA 0.471 4.770 4.320 -0.035 0.000 0.239 38 A C 0.242 177.857 177.584 0.051 0.000 1.068 38 A CA -0.066 51.991 52.037 0.035 0.000 0.766 38 A CB 0.133 19.183 19.000 0.083 0.000 1.003 38 A HN 0.175 nan 8.150 nan 0.000 0.497 39 K N 1.781 122.215 120.400 0.056 0.000 2.240 39 K HA 0.348 4.648 4.320 -0.035 0.000 0.271 39 K C -0.971 175.652 176.600 0.039 0.000 1.018 39 K CA -0.461 55.854 56.287 0.047 0.000 0.874 39 K CB 0.335 32.854 32.500 0.032 0.000 1.098 39 K HN 0.555 nan 8.250 nan 0.000 0.458 40 Y N 3.441 123.693 120.300 -0.080 0.000 2.544 40 Y HA 0.206 4.735 4.550 -0.035 0.000 0.330 40 Y C -0.548 175.309 175.900 -0.073 0.000 1.136 40 Y CA 0.000 58.026 58.100 -0.125 0.000 1.417 40 Y CB 0.604 38.986 38.460 -0.129 0.000 1.229 40 Y HN 0.623 nan 8.280 nan 0.000 0.532 41 D N 9.176 129.154 120.400 -0.703 0.000 2.461 41 D HA 0.239 4.859 4.640 -0.035 0.000 0.240 41 D C -2.065 173.760 176.300 -0.792 0.000 1.094 41 D CA -2.132 51.523 54.000 -0.575 0.000 0.868 41 D CB 1.801 42.451 40.800 -0.250 0.000 1.062 41 D HN 0.406 nan 8.370 nan 0.000 0.530 42 P HA -0.079 nan 4.420 nan 0.000 0.234 42 P C 1.140 178.316 177.300 -0.207 0.000 1.167 42 P CA 0.353 63.176 63.100 -0.461 0.000 0.763 42 P CB 0.540 32.116 31.700 -0.207 0.000 0.835 43 S N -0.797 114.790 115.700 -0.187 0.000 2.470 43 S HA 0.038 4.488 4.470 -0.035 0.000 0.225 43 S C 0.998 175.561 174.600 -0.062 0.000 1.006 43 S CA -0.172 57.972 58.200 -0.093 0.000 0.934 43 S CB -0.769 62.388 63.200 -0.072 0.000 0.778 43 S HN 0.038 nan 8.310 nan 0.000 0.517 44 L N 2.665 123.838 121.223 -0.083 0.000 2.453 44 L HA 0.183 4.503 4.340 -0.035 0.000 0.272 44 L C 0.386 177.272 176.870 0.026 0.000 1.182 44 L CA 0.082 54.920 54.840 -0.004 0.000 0.858 44 L CB 0.474 42.530 42.059 -0.004 0.000 1.120 44 L HN 0.166 nan 8.230 nan 0.000 0.474 45 K N 3.826 124.266 120.400 0.066 0.000 2.090 45 K HA 0.418 4.717 4.320 -0.035 0.000 0.249 45 K C -2.304 174.363 176.600 0.112 0.000 0.995 45 K CA -1.707 54.614 56.287 0.057 0.000 0.914 45 K CB 0.604 33.119 32.500 0.026 0.000 1.057 45 K HN 0.270 nan 8.250 nan 0.000 0.462 46 P HA 0.058 nan 4.420 nan 0.000 0.272 46 P C -0.614 176.717 177.300 0.051 0.000 1.223 46 P CA -0.133 63.024 63.100 0.096 0.000 0.784 46 P CB 0.477 32.199 31.700 0.037 0.000 0.923 47 L N 1.126 122.371 121.223 0.037 0.000 2.439 47 L HA 0.245 4.565 4.340 -0.035 0.000 0.269 47 L C 0.825 177.623 176.870 -0.121 0.000 1.179 47 L CA 0.294 55.065 54.840 -0.116 0.000 0.828 47 L CB 0.565 42.504 42.059 -0.200 0.000 1.106 47 L HN 0.353 nan 8.230 nan 0.000 0.467 48 S N 2.243 117.846 115.700 -0.162 0.000 2.667 48 S HA 0.478 4.927 4.470 -0.035 0.000 0.304 48 S C -0.764 173.704 174.600 -0.221 0.000 1.135 48 S CA -0.642 57.466 58.200 -0.153 0.000 1.125 48 S CB 0.726 63.859 63.200 -0.112 0.000 0.996 48 S HN 0.273 nan 8.310 nan 0.000 0.474 49 V N 5.002 124.751 119.914 -0.275 0.000 2.328 49 V HA 0.450 4.549 4.120 -0.035 0.000 0.278 49 V C -0.020 175.845 176.094 -0.381 0.000 1.021 49 V CA -0.569 61.455 62.300 -0.460 0.000 0.838 49 V CB 1.314 32.760 31.823 -0.630 0.000 0.999 49 V HN 0.843 nan 8.190 nan 0.000 0.447 50 S N 5.056 120.597 115.700 -0.264 0.000 2.505 50 S HA 0.444 4.893 4.470 -0.035 0.000 0.280 50 S C -0.203 174.469 174.600 0.120 0.000 1.197 50 S CA -0.367 57.786 58.200 -0.078 0.000 1.138 50 S CB 0.099 63.283 63.200 -0.027 0.000 1.010 50 S HN 0.656 nan 8.310 nan 0.000 0.480 51 Y N 1.636 121.920 120.300 -0.026 0.000 2.531 51 Y HA 0.109 4.639 4.550 -0.032 0.000 0.249 51 Y C 1.835 177.732 175.900 -0.004 0.000 1.168 51 Y CA -1.421 56.667 58.100 -0.020 0.000 1.226 51 Y CB -0.265 38.177 38.460 -0.030 0.000 1.177 51 Y HN 0.568 nan 8.280 nan 0.000 0.527 52 D N -0.540 119.943 120.400 0.137 0.000 2.182 52 D HA -0.179 4.440 4.640 -0.035 0.000 0.201 52 D C 0.830 177.174 176.300 0.072 0.000 0.986 52 D CA 1.159 55.207 54.000 0.079 0.000 0.847 52 D CB 0.037 40.863 40.800 0.043 0.000 0.942 52 D HN 0.243 nan 8.370 nan 0.000 0.467 53 Q N 0.313 120.161 119.800 0.080 0.000 2.204 53 Q HA 0.369 4.688 4.340 -0.035 0.000 0.209 53 Q C 0.199 176.253 176.000 0.091 0.000 0.861 53 Q CA -0.224 55.621 55.803 0.070 0.000 0.971 53 Q CB 0.742 29.514 28.738 0.056 0.000 1.095 53 Q HN 0.342 nan 8.270 nan 0.000 0.486 54 A N 1.156 124.041 122.820 0.108 0.000 2.540 54 A HA 0.225 4.524 4.320 -0.035 0.000 0.239 54 A C 0.076 177.794 177.584 0.223 0.000 1.061 54 A CA 0.536 52.664 52.037 0.152 0.000 0.758 54 A CB 0.199 19.256 19.000 0.095 0.000 0.991 54 A HN 0.089 nan 8.150 nan 0.000 0.502 55 T N 2.723 117.451 114.554 0.291 0.000 2.977 55 T HA 0.422 4.752 4.350 -0.035 0.000 0.346 55 T C 0.272 175.051 174.700 0.133 0.000 1.140 55 T CA -0.031 62.179 62.100 0.183 0.000 1.040 55 T CB 0.341 69.277 68.868 0.114 0.000 1.046 55 T HN 0.936 nan 8.240 nan 0.000 0.494 56 S N 3.143 118.802 115.700 -0.068 0.000 2.592 56 S HA 0.515 4.964 4.470 -0.035 0.000 0.271 56 S C 0.813 175.266 174.600 -0.245 0.000 1.326 56 S CA -0.757 57.116 58.200 -0.545 0.000 1.024 56 S CB 0.878 63.764 63.200 -0.522 0.000 0.921 56 S HN 0.584 nan 8.310 nan 0.000 0.527 57 L N 0.425 121.502 121.223 -0.245 0.000 2.663 57 L HA 0.494 4.813 4.340 -0.035 0.000 0.218 57 L C 1.111 177.951 176.870 -0.051 0.000 1.043 57 L CA -0.052 54.727 54.840 -0.102 0.000 0.876 57 L CB 0.240 42.259 42.059 -0.067 0.000 1.263 57 L HN 0.732 nan 8.230 nan 0.000 0.486 58 R N -0.005 120.452 120.500 -0.072 0.000 2.692 58 R HA 0.529 4.848 4.340 -0.035 0.000 0.269 58 R C -2.082 174.152 176.300 -0.110 0.000 1.030 58 R CA -0.576 55.501 56.100 -0.038 0.000 0.882 58 R CB 2.779 33.047 30.300 -0.053 0.000 1.250 58 R HN -0.014 nan 8.270 nan 0.000 0.465 59 I N 3.801 124.280 120.570 -0.153 0.000 2.465 59 I HA 0.457 4.606 4.170 -0.035 0.000 0.291 59 I C -1.729 174.283 176.117 -0.176 0.000 1.014 59 I CA -1.068 60.066 61.300 -0.277 0.000 1.093 59 I CB 1.677 39.323 38.000 -0.589 0.000 1.267 59 I HN 0.586 nan 8.210 nan 0.000 0.431 60 L N 8.003 129.154 121.223 -0.120 0.000 2.408 60 L HA 0.540 4.860 4.340 -0.035 0.000 0.268 60 L C -1.132 175.715 176.870 -0.037 0.000 0.986 60 L CA -0.313 54.479 54.840 -0.081 0.000 0.820 60 L CB 1.780 43.797 42.059 -0.071 0.000 1.303 60 L HN 0.592 nan 8.230 nan 0.000 0.411 61 N N 3.576 122.248 118.700 -0.046 0.000 2.415 61 N HA 0.331 5.050 4.740 -0.035 0.000 0.246 61 N C 0.208 175.684 175.510 -0.056 0.000 1.078 61 N CA 0.436 53.475 53.050 -0.018 0.000 0.942 61 N CB 1.683 40.149 38.487 -0.035 0.000 1.140 61 N HN 0.827 nan 8.380 nan 0.000 0.501 62 A N 2.342 125.095 122.820 -0.112 0.000 2.251 62 A HA 0.388 4.687 4.320 -0.035 0.000 0.209 62 A C 1.453 178.902 177.584 -0.225 0.000 1.187 62 A CA 0.687 52.610 52.037 -0.189 0.000 0.823 62 A CB -0.330 18.501 19.000 -0.283 0.000 0.846 62 A HN 0.896 nan 8.150 nan 0.000 0.486 63 G N -0.018 108.704 108.800 -0.132 0.000 2.956 63 G HA2 -0.379 3.561 3.960 -0.035 0.000 0.210 63 G HA3 -0.379 3.561 3.960 -0.035 0.000 0.210 63 G C 0.849 175.855 174.900 0.177 0.000 1.316 63 G CA 0.928 46.021 45.100 -0.010 0.000 0.819 63 G HN 1.147 nan 8.290 nan 0.000 0.544 64 H N 0.613 119.793 119.070 0.185 0.000 2.592 64 H HA 0.802 5.349 4.556 -0.014 0.000 0.265 64 H C 0.884 176.386 175.328 0.289 0.000 0.955 64 H CA 1.203 57.467 56.048 0.360 0.000 1.175 64 H CB 0.159 30.125 29.762 0.340 0.000 1.433 64 H HN 1.462 nan 8.280 nan 0.000 0.537 65 A N 0.377 123.134 122.820 -0.104 0.000 2.483 65 A HA 0.478 4.777 4.320 -0.035 0.000 0.294 65 A C -1.806 175.793 177.584 0.025 0.000 1.077 65 A CA -0.742 51.288 52.037 -0.012 0.000 0.633 65 A CB 0.237 19.204 19.000 -0.055 0.000 1.318 65 A HN 0.351 nan 8.150 nan 0.000 0.455 66 F N 0.083 120.072 119.950 0.064 0.000 2.469 66 F HA 0.782 5.276 4.527 -0.055 0.000 0.332 66 F C -0.412 175.373 175.800 -0.025 0.000 1.103 66 F CA -0.876 57.091 58.000 -0.055 0.000 0.979 66 F CB 1.236 40.156 39.000 -0.133 0.000 1.137 66 F HN 0.507 nan 8.300 nan 0.000 0.463 67 N N 1.710 120.411 118.700 0.003 0.000 2.362 67 N HA 0.588 5.307 4.740 -0.035 0.000 0.298 67 N C -1.685 173.711 175.510 -0.190 0.000 1.048 67 N CA -1.094 51.900 53.050 -0.093 0.000 0.858 67 N CB 2.683 41.130 38.487 -0.068 0.000 1.218 67 N HN 0.458 nan 8.380 nan 0.000 0.488 68 V N 2.128 121.779 119.914 -0.439 0.000 2.318 68 V HA 0.165 4.265 4.120 -0.035 0.000 0.271 68 V C -0.101 175.755 176.094 -0.397 0.000 1.030 68 V CA -0.491 61.459 62.300 -0.583 0.000 0.844 68 V CB 0.390 31.529 31.823 -1.141 0.000 1.015 68 V HN 0.664 nan 8.190 nan 0.000 0.460 69 E N 4.180 124.215 120.200 -0.276 0.000 2.277 69 E HA 0.603 4.932 4.350 -0.035 0.000 0.274 69 E C -1.244 175.206 176.600 -0.251 0.000 1.022 69 E CA -0.336 55.990 56.400 -0.123 0.000 0.853 69 E CB 1.491 31.141 29.700 -0.083 0.000 1.086 69 E HN 0.473 nan 8.360 nan 0.000 0.397 70 F N 0.383 120.324 119.950 -0.015 0.000 2.579 70 F HA 0.171 4.678 4.527 -0.034 0.000 0.324 70 F C 0.143 175.964 175.800 0.035 0.000 1.058 70 F CA -1.191 56.821 58.000 0.020 0.000 0.944 70 F CB 1.280 40.288 39.000 0.013 0.000 1.245 70 F HN 0.323 nan 8.300 nan 0.000 0.477 71 D N 1.209 121.741 120.400 0.220 0.000 2.338 71 D HA 0.103 4.722 4.640 -0.035 0.000 0.255 71 D C -0.162 176.249 176.300 0.186 0.000 1.237 71 D CA -0.181 53.913 54.000 0.157 0.000 0.883 71 D CB 0.403 41.270 40.800 0.112 0.000 1.087 71 D HN 0.510 nan 8.370 nan 0.000 0.485 72 D N 1.349 121.874 120.400 0.208 0.000 2.643 72 D HA -0.030 4.589 4.640 -0.035 0.000 0.244 72 D C 0.608 177.068 176.300 0.266 0.000 1.257 72 D CA -0.241 53.908 54.000 0.249 0.000 0.831 72 D CB -0.344 40.715 40.800 0.431 0.000 1.043 72 D HN 0.214 nan 8.370 nan 0.000 0.488 73 S N -1.133 114.676 115.700 0.182 0.000 2.558 73 S HA 0.080 4.530 4.470 -0.035 0.000 0.217 73 S C 0.660 175.331 174.600 0.118 0.000 0.975 73 S CA -0.053 58.243 58.200 0.160 0.000 0.912 73 S CB 0.040 63.308 63.200 0.114 0.000 0.776 73 S HN 0.298 nan 8.310 nan 0.000 0.526 74 Q N -0.134 119.720 119.800 0.089 0.000 2.590 74 Q HA 0.324 4.643 4.340 -0.035 0.000 0.295 74 Q C -1.853 174.156 176.000 0.015 0.000 0.973 74 Q CA -0.927 54.904 55.803 0.047 0.000 0.768 74 Q CB 0.983 29.747 28.738 0.045 0.000 1.479 74 Q HN 0.046 nan 8.270 nan 0.000 0.419 75 D N 1.620 122.015 120.400 -0.009 0.000 2.671 75 D HA 0.067 4.687 4.640 -0.035 0.000 0.228 75 D C 0.224 176.528 176.300 0.005 0.000 1.102 75 D CA 0.421 54.404 54.000 -0.028 0.000 1.044 75 D CB 0.390 41.165 40.800 -0.041 0.000 1.113 75 D HN 0.307 nan 8.370 nan 0.000 0.480 76 K N 0.258 120.674 120.400 0.026 0.000 2.099 76 K HA 0.129 4.428 4.320 -0.035 0.000 0.203 76 K C 0.824 177.463 176.600 0.065 0.000 1.047 76 K CA 0.491 56.807 56.287 0.049 0.000 0.963 76 K CB 0.511 33.052 32.500 0.069 0.000 0.759 76 K HN 0.099 nan 8.250 nan 0.000 0.451 77 A N 1.949 124.804 122.820 0.059 0.000 2.323 77 A HA 0.478 4.777 4.320 -0.035 0.000 0.305 77 A C -0.476 177.201 177.584 0.156 0.000 1.275 77 A CA -0.688 51.418 52.037 0.115 0.000 0.804 77 A CB 0.644 19.586 19.000 -0.097 0.000 1.152 77 A HN 0.047 nan 8.150 nan 0.000 0.487 78 V N 0.520 120.548 119.914 0.191 0.000 3.074 78 V HA 0.914 5.013 4.120 -0.035 0.000 0.314 78 V C -0.991 175.141 176.094 0.063 0.000 1.117 78 V CA -1.055 61.320 62.300 0.126 0.000 1.014 78 V CB 1.738 33.570 31.823 0.015 0.000 1.057 78 V HN 0.941 nan 8.190 nan 0.000 0.438 79 L N 2.244 123.444 121.223 -0.038 0.000 2.362 79 L HA 0.836 5.155 4.340 -0.035 0.000 0.275 79 L C -0.354 176.421 176.870 -0.158 0.000 0.998 79 L CA 0.026 54.724 54.840 -0.237 0.000 0.820 79 L CB 1.468 43.160 42.059 -0.612 0.000 1.270 79 L HN 0.977 nan 8.230 nan 0.000 0.415 80 K N 2.762 123.061 120.400 -0.169 0.000 2.466 80 K HA 0.855 5.154 4.320 -0.035 0.000 0.277 80 K C -0.298 176.217 176.600 -0.140 0.000 1.039 80 K CA -0.680 55.542 56.287 -0.108 0.000 0.904 80 K CB 1.609 34.072 32.500 -0.063 0.000 1.506 80 K HN 0.899 nan 8.250 nan 0.000 0.441 81 G N -0.034 108.710 108.800 -0.095 0.000 2.598 81 G HA2 0.046 3.985 3.960 -0.035 0.000 0.244 81 G HA3 0.046 3.985 3.960 -0.035 0.000 0.244 81 G C 0.496 175.328 174.900 -0.114 0.000 1.302 81 G CA 0.148 45.198 45.100 -0.083 0.000 0.903 81 G HN 1.357 nan 8.290 nan 0.000 0.575 82 G N -0.849 107.911 108.800 -0.067 0.000 2.583 82 G HA2 -0.041 3.898 3.960 -0.035 0.000 0.292 82 G HA3 -0.041 3.898 3.960 -0.035 0.000 0.292 82 G C -0.417 174.479 174.900 -0.007 0.000 1.203 82 G CA 1.687 46.758 45.100 -0.049 0.000 0.987 82 G HN 1.604 nan 8.290 nan 0.000 0.554 83 P HA 0.285 nan 4.420 nan 0.000 0.261 83 P C 0.628 177.897 177.300 -0.052 0.000 1.268 83 P CA 0.116 63.211 63.100 -0.009 0.000 0.833 83 P CB 0.044 31.760 31.700 0.027 0.000 1.231 84 L N 0.500 121.657 121.223 -0.109 0.000 2.375 84 L HA 0.369 4.688 4.340 -0.035 0.000 0.271 84 L C 0.364 177.242 176.870 0.014 0.000 1.107 84 L CA -0.153 54.635 54.840 -0.088 0.000 0.806 84 L CB 0.465 42.382 42.059 -0.237 0.000 1.146 84 L HN -0.224 nan 8.230 nan 0.000 0.447 85 D N 2.338 122.794 120.400 0.093 0.000 2.440 85 D HA 0.564 5.183 4.640 -0.035 0.000 0.239 85 D C 0.270 176.631 176.300 0.101 0.000 1.084 85 D CA 0.324 54.366 54.000 0.069 0.000 0.843 85 D CB 1.987 42.815 40.800 0.046 0.000 1.097 85 D HN 0.773 nan 8.370 nan 0.000 0.531 86 G N 1.790 110.620 108.800 0.051 0.000 2.483 86 G HA2 -0.108 3.831 3.960 -0.035 0.000 0.521 86 G HA3 -0.108 3.831 3.960 -0.035 0.000 0.521 86 G C -0.741 174.179 174.900 0.034 0.000 1.278 86 G CA -0.933 44.162 45.100 -0.009 0.000 0.965 86 G HN 0.362 nan 8.290 nan 0.000 0.504 87 T N 0.723 115.226 114.554 -0.084 0.000 2.797 87 T HA 0.637 4.966 4.350 -0.035 0.000 0.279 87 T C -1.227 173.369 174.700 -0.172 0.000 0.991 87 T CA -0.048 62.019 62.100 -0.056 0.000 0.979 87 T CB 1.220 70.023 68.868 -0.108 0.000 0.943 87 T HN 0.495 nan 8.240 nan 0.000 0.444 88 Y N 1.894 122.090 120.300 -0.174 0.000 2.328 88 Y HA 0.467 4.995 4.550 -0.036 0.000 0.336 88 Y C 0.794 176.590 175.900 -0.174 0.000 0.960 88 Y CA -1.124 56.867 58.100 -0.183 0.000 1.134 88 Y CB 1.167 39.554 38.460 -0.121 0.000 1.166 88 Y HN 0.354 nan 8.280 nan 0.000 0.464 89 R N 2.664 122.981 120.500 -0.305 0.000 2.349 89 R HA 0.376 4.696 4.340 -0.035 0.000 0.299 89 R C -0.865 175.364 176.300 -0.117 0.000 1.027 89 R CA -1.096 54.831 56.100 -0.289 0.000 0.958 89 R CB 1.125 31.048 30.300 -0.630 0.000 1.047 89 R HN 0.541 nan 8.270 nan 0.000 0.468 90 L N 4.203 125.406 121.223 -0.033 0.000 2.410 90 L HA 0.102 4.421 4.340 -0.035 0.000 0.273 90 L C 0.501 177.301 176.870 -0.115 0.000 1.144 90 L CA 0.805 55.460 54.840 -0.309 0.000 0.863 90 L CB 0.534 42.268 42.059 -0.542 0.000 1.140 90 L HN 0.812 nan 8.230 nan 0.000 0.463 91 I N 2.455 123.017 120.570 -0.014 0.000 3.971 91 I HA 0.202 4.351 4.170 -0.035 0.000 0.303 91 I C -0.343 175.862 176.117 0.146 0.000 1.233 91 I CA 0.066 61.456 61.300 0.150 0.000 1.346 91 I CB 0.294 38.421 38.000 0.212 0.000 1.273 91 I HN 0.903 nan 8.210 nan 0.000 0.448 92 Q N 0.545 120.397 119.800 0.086 0.000 2.702 92 Q HA 0.387 4.706 4.340 -0.035 0.000 0.289 92 Q C -1.351 174.752 176.000 0.172 0.000 0.923 92 Q CA -0.811 55.085 55.803 0.156 0.000 0.787 92 Q CB 1.395 30.168 28.738 0.057 0.000 1.476 92 Q HN 0.156 nan 8.270 nan 0.000 0.402 93 F N -1.045 118.994 119.950 0.149 0.000 2.599 93 F HA 0.919 5.430 4.527 -0.028 0.000 0.311 93 F C -1.022 174.765 175.800 -0.022 0.000 1.076 93 F CA -0.577 57.417 58.000 -0.010 0.000 0.937 93 F CB 1.919 40.878 39.000 -0.069 0.000 1.282 93 F HN 0.893 nan 8.300 nan 0.000 0.460 94 H N -0.370 118.785 119.070 0.142 0.000 2.960 94 H HA 0.650 5.189 4.556 -0.029 0.000 0.323 94 H C -2.250 172.958 175.328 -0.200 0.000 1.326 94 H CA -1.102 54.891 56.048 -0.092 0.000 1.124 94 H CB 1.784 31.489 29.762 -0.094 0.000 1.853 94 H HN 0.647 nan 8.280 nan 0.000 0.536 95 F N -0.322 119.593 119.950 -0.059 0.000 2.631 95 F HA 0.500 5.003 4.527 -0.041 0.000 0.328 95 F C 0.135 176.005 175.800 0.116 0.000 1.067 95 F CA -0.655 57.429 58.000 0.140 0.000 0.969 95 F CB 1.805 41.054 39.000 0.415 0.000 1.332 95 F HN 0.421 nan 8.300 nan 0.000 0.490 96 H N -0.025 119.414 119.070 0.615 0.000 2.667 96 H HA 0.354 4.892 4.556 -0.029 0.000 0.353 96 H C -1.515 174.145 175.328 0.553 0.000 1.072 96 H CA -0.884 55.378 56.048 0.357 0.000 1.214 96 H CB 2.089 32.014 29.762 0.271 0.000 1.600 96 H HN 0.805 nan 8.280 nan 0.000 0.527 97 W N 1.658 123.216 121.300 0.431 0.000 3.018 97 W HA 0.700 5.329 4.660 -0.053 0.000 0.352 97 W C -0.778 175.952 176.519 0.352 0.000 1.230 97 W CA -1.317 56.232 57.345 0.340 0.000 1.162 97 W CB 0.524 30.191 29.460 0.345 0.000 1.483 97 W HN 0.686 nan 8.180 nan 0.000 0.584 98 G N -0.305 108.772 108.800 0.463 0.000 2.667 98 G HA2 0.429 4.369 3.960 -0.035 0.000 0.310 98 G HA3 0.429 4.369 3.960 -0.035 0.000 0.310 98 G C 0.180 175.313 174.900 0.387 0.000 1.259 98 G CA -0.431 44.905 45.100 0.394 0.000 1.019 98 G HN 0.932 nan 8.290 nan 0.000 0.496 99 S N -1.486 114.401 115.700 0.311 0.000 2.528 99 S HA 0.295 4.744 4.470 -0.035 0.000 0.219 99 S C 0.639 175.350 174.600 0.184 0.000 0.985 99 S CA 0.066 58.413 58.200 0.244 0.000 0.914 99 S CB -0.322 63.002 63.200 0.206 0.000 0.776 99 S HN 0.312 nan 8.310 nan 0.000 0.526 100 L N 0.606 121.931 121.223 0.170 0.000 2.376 100 L HA 0.489 4.809 4.340 -0.035 0.000 0.258 100 L C -0.103 176.821 176.870 0.090 0.000 1.013 100 L CA -0.936 53.970 54.840 0.111 0.000 0.822 100 L CB 1.568 43.682 42.059 0.092 0.000 1.388 100 L HN -0.178 nan 8.230 nan 0.000 0.413 101 D N 1.175 121.608 120.400 0.055 0.000 2.264 101 D HA -0.080 4.539 4.640 -0.035 0.000 0.208 101 D C 1.708 178.013 176.300 0.008 0.000 0.966 101 D CA 1.232 55.254 54.000 0.036 0.000 0.864 101 D CB 0.092 40.903 40.800 0.019 0.000 0.933 101 D HN 0.820 nan 8.370 nan 0.000 0.499 102 G N 0.026 108.824 108.800 -0.004 0.000 2.920 102 G HA2 -0.027 3.912 3.960 -0.035 0.000 0.208 102 G HA3 -0.027 3.912 3.960 -0.035 0.000 0.208 102 G C 0.475 175.320 174.900 -0.093 0.000 1.159 102 G CA 0.017 45.089 45.100 -0.048 0.000 0.784 102 G HN 0.361 nan 8.290 nan 0.000 0.535 103 Q N -3.385 116.363 119.800 -0.087 0.000 2.534 103 Q HA 0.595 4.914 4.340 -0.035 0.000 0.290 103 Q C 0.066 175.915 176.000 -0.252 0.000 0.991 103 Q CA -0.505 55.149 55.803 -0.249 0.000 0.783 103 Q CB 1.464 30.094 28.738 -0.181 0.000 1.470 103 Q HN 0.369 nan 8.270 nan 0.000 0.406 104 G N 0.554 108.966 108.800 -0.647 0.000 3.382 104 G HA2 -0.155 3.784 3.960 -0.035 0.000 0.214 104 G HA3 -0.155 3.784 3.960 -0.035 0.000 0.214 104 G C 0.062 174.829 174.900 -0.223 0.000 1.025 104 G CA 0.108 44.996 45.100 -0.353 0.000 0.869 104 G HN 1.127 nan 8.290 nan 0.000 0.458 105 S N 0.447 116.062 115.700 -0.142 0.000 2.603 105 S HA 0.607 5.056 4.470 -0.035 0.000 0.268 105 S C 0.823 175.438 174.600 0.025 0.000 1.317 105 S CA 0.583 58.861 58.200 0.131 0.000 1.012 105 S CB 2.115 65.540 63.200 0.375 0.000 0.926 105 S HN 0.352 nan 8.310 nan 0.000 0.539 106 E N 0.581 120.893 120.200 0.186 0.000 2.079 106 E HA 0.041 4.370 4.350 -0.035 0.000 0.191 106 E C -0.093 176.526 176.600 0.031 0.000 0.961 106 E CA 0.495 56.959 56.400 0.106 0.000 0.823 106 E CB -0.157 29.556 29.700 0.022 0.000 0.789 106 E HN 0.766 nan 8.360 nan 0.000 0.459 107 H N 0.549 119.745 119.070 0.210 0.000 2.615 107 H HA 0.162 4.697 4.556 -0.035 0.000 0.363 107 H C 0.069 175.545 175.328 0.246 0.000 1.148 107 H CA 0.394 56.565 56.048 0.205 0.000 1.401 107 H CB 1.044 30.975 29.762 0.281 0.000 1.461 107 H HN 0.015 nan 8.280 nan 0.000 0.588 108 T N -1.153 113.513 114.554 0.186 0.000 2.916 108 T HA 0.615 4.945 4.350 -0.035 0.000 0.292 108 T C -0.934 173.732 174.700 -0.056 0.000 1.055 108 T CA -1.007 61.090 62.100 -0.004 0.000 1.009 108 T CB 1.199 70.020 68.868 -0.078 0.000 1.118 108 T HN 0.273 nan 8.240 nan 0.000 0.497 109 V N 2.360 122.183 119.914 -0.152 0.000 2.350 109 V HA 0.366 4.465 4.120 -0.035 0.000 0.285 109 V C -0.464 175.538 176.094 -0.154 0.000 1.014 109 V CA -0.636 61.561 62.300 -0.171 0.000 0.831 109 V CB 0.810 32.573 31.823 -0.100 0.000 1.000 109 V HN 1.119 nan 8.190 nan 0.000 0.433 110 D N 4.791 125.101 120.400 -0.151 0.000 2.708 110 D HA -0.180 4.439 4.640 -0.035 0.000 0.236 110 D C 1.062 177.305 176.300 -0.095 0.000 1.146 110 D CA 0.980 54.919 54.000 -0.102 0.000 0.662 110 D CB -0.446 40.310 40.800 -0.074 0.000 1.059 110 D HN 0.851 nan 8.370 nan 0.000 0.428 111 K N -2.796 117.540 120.400 -0.107 0.000 3.547 111 K HA -0.261 4.039 4.320 -0.035 0.000 0.309 111 K C 0.584 177.098 176.600 -0.143 0.000 1.324 111 K CA 1.327 57.552 56.287 -0.103 0.000 0.988 111 K CB -1.298 31.158 32.500 -0.075 0.000 1.261 111 K HN 0.566 nan 8.250 nan 0.000 0.444 112 K N 2.413 122.699 120.400 -0.191 0.000 2.322 112 K HA 0.149 4.448 4.320 -0.035 0.000 0.283 112 K C -0.327 176.045 176.600 -0.380 0.000 1.042 112 K CA 0.047 56.157 56.287 -0.294 0.000 0.958 112 K CB 0.581 32.864 32.500 -0.362 0.000 0.984 112 K HN -0.014 nan 8.250 nan 0.000 0.473 113 K N 3.048 123.219 120.400 -0.382 0.000 2.123 113 K HA 0.236 4.535 4.320 -0.035 0.000 0.259 113 K C -0.990 175.331 176.600 -0.465 0.000 0.960 113 K CA -0.683 55.392 56.287 -0.353 0.000 0.872 113 K CB 0.984 33.300 32.500 -0.306 0.000 1.079 113 K HN 0.388 nan 8.250 nan 0.000 0.440 114 Y N -0.434 119.753 120.300 -0.189 0.000 2.568 114 Y HA 0.247 4.776 4.550 -0.036 0.000 0.327 114 Y C 1.194 177.074 175.900 -0.033 0.000 1.163 114 Y CA -0.356 57.687 58.100 -0.096 0.000 1.219 114 Y CB 1.501 39.935 38.460 -0.043 0.000 1.308 114 Y HN 0.750 nan 8.280 nan 0.000 0.503 115 A N 1.071 124.013 122.820 0.204 0.000 2.019 115 A HA 0.327 4.626 4.320 -0.035 0.000 0.219 115 A C 0.774 178.488 177.584 0.217 0.000 1.164 115 A CA 1.794 53.917 52.037 0.144 0.000 0.644 115 A CB -0.522 18.545 19.000 0.112 0.000 0.805 115 A HN 0.792 nan 8.150 nan 0.000 0.449 116 A N -1.915 121.084 122.820 0.298 0.000 2.564 116 A HA 0.662 4.961 4.320 -0.035 0.000 0.291 116 A C -1.049 176.794 177.584 0.431 0.000 1.102 116 A CA -0.181 52.098 52.037 0.404 0.000 0.660 116 A CB 0.676 19.942 19.000 0.442 0.000 1.283 116 A HN 0.223 nan 8.150 nan 0.000 0.430 117 E N -0.030 120.443 120.200 0.455 0.000 2.278 117 E HA 0.502 4.831 4.350 -0.035 0.000 0.272 117 E C -2.010 174.684 176.600 0.156 0.000 0.890 117 E CA -0.625 55.956 56.400 0.300 0.000 0.770 117 E CB 1.726 31.583 29.700 0.263 0.000 1.212 117 E HN 0.757 nan 8.360 nan 0.000 0.415 118 L N 4.657 125.893 121.223 0.021 0.000 2.289 118 L HA 0.427 4.746 4.340 -0.035 0.000 0.285 118 L C -1.435 175.362 176.870 -0.121 0.000 1.049 118 L CA -0.033 54.621 54.840 -0.310 0.000 0.804 118 L CB 0.927 42.762 42.059 -0.373 0.000 1.195 118 L HN 0.633 nan 8.230 nan 0.000 0.428 119 H N 5.497 124.398 119.070 -0.281 0.000 2.646 119 H HA 0.466 5.001 4.556 -0.036 0.000 0.328 119 H C -1.097 174.112 175.328 -0.199 0.000 0.998 119 H CA -0.860 55.086 56.048 -0.170 0.000 1.225 119 H CB 1.457 31.122 29.762 -0.161 0.000 1.457 119 H HN 0.489 nan 8.280 nan 0.000 0.505 120 L N 4.592 125.846 121.223 0.052 0.000 2.262 120 L HA 0.266 4.585 4.340 -0.035 0.000 0.288 120 L C -0.425 176.438 176.870 -0.011 0.000 1.035 120 L CA -0.680 54.174 54.840 0.024 0.000 0.820 120 L CB 1.238 43.346 42.059 0.082 0.000 1.204 120 L HN 0.363 nan 8.230 nan 0.000 0.424 121 V N 2.917 122.797 119.914 -0.058 0.000 2.432 121 V HA 0.350 4.449 4.120 -0.035 0.000 0.275 121 V C -0.448 175.591 176.094 -0.093 0.000 1.043 121 V CA -0.585 61.730 62.300 0.025 0.000 0.925 121 V CB 0.804 32.725 31.823 0.165 0.000 0.985 121 V HN 0.632 nan 8.190 nan 0.000 0.466 122 H N 3.435 122.604 119.070 0.166 0.000 2.690 122 H HA 0.654 5.191 4.556 -0.032 0.000 0.368 122 H C -0.736 174.841 175.328 0.415 0.000 1.150 122 H CA -0.681 55.494 56.048 0.211 0.000 1.174 122 H CB 1.619 31.454 29.762 0.122 0.000 1.684 122 H HN 0.783 nan 8.280 nan 0.000 0.538 123 W N 1.089 122.631 121.300 0.402 0.000 2.761 123 W HA 0.434 5.073 4.660 -0.035 0.000 0.340 123 W C -0.730 175.802 176.519 0.022 0.000 1.072 123 W CA -0.921 56.602 57.345 0.296 0.000 1.215 123 W CB 0.984 30.633 29.460 0.315 0.000 1.420 123 W HN 0.448 nan 8.180 nan 0.000 0.519 124 N N 3.050 121.710 118.700 -0.068 0.000 2.438 124 N HA 0.001 4.720 4.740 -0.035 0.000 0.267 124 N C 0.613 176.011 175.510 -0.187 0.000 1.222 124 N CA 0.564 53.226 53.050 -0.647 0.000 0.930 124 N CB 0.899 39.062 38.487 -0.539 0.000 1.083 124 N HN 0.534 nan 8.380 nan 0.000 0.476 128 Y N 1.778 122.133 120.300 0.092 0.000 2.457 128 Y HA 0.344 4.873 4.550 -0.035 0.000 0.263 128 Y C 1.834 177.793 175.900 0.099 0.000 1.164 128 Y CA 0.553 58.700 58.100 0.080 0.000 1.274 128 Y CB 0.954 39.443 38.460 0.049 0.000 1.097 128 Y HN 0.466 nan 8.280 nan 0.000 0.523 129 G N 0.736 109.716 108.800 0.300 0.000 2.990 129 G HA2 -0.360 3.579 3.960 -0.035 0.000 0.225 129 G HA3 -0.360 3.579 3.960 -0.035 0.000 0.225 129 G C -0.022 174.964 174.900 0.143 0.000 1.304 129 G CA 0.733 45.972 45.100 0.232 0.000 0.816 129 G HN 0.518 nan 8.290 nan 0.000 0.528 130 D N -2.040 118.264 120.400 -0.160 0.000 2.615 130 D HA 0.578 5.197 4.640 -0.035 0.000 0.267 130 D C 0.568 176.337 176.300 -0.886 0.000 1.236 130 D CA -0.306 53.288 54.000 -0.677 0.000 0.839 130 D CB 0.077 40.702 40.800 -0.293 0.000 1.380 130 D HN 0.266 nan 8.370 nan 0.000 0.433 131 F N 0.988 120.161 119.950 -1.294 0.000 2.126 131 F HA 0.059 4.567 4.527 -0.032 0.000 0.299 131 F C 2.150 177.719 175.800 -0.385 0.000 1.096 131 F CA 2.404 59.869 58.000 -0.891 0.000 1.255 131 F CB -0.433 38.135 39.000 -0.721 0.000 0.997 131 F HN 0.532 nan 8.300 nan 0.000 0.479 132 G N 0.395 109.044 108.800 -0.251 0.000 2.442 132 G HA2 -0.238 3.701 3.960 -0.035 0.000 0.219 132 G HA3 -0.238 3.701 3.960 -0.035 0.000 0.219 132 G C 1.769 176.508 174.900 -0.269 0.000 1.141 132 G CA 0.746 45.713 45.100 -0.222 0.000 0.763 132 G HN 0.203 nan 8.290 nan 0.000 0.554 133 K N 0.863 121.120 120.400 -0.237 0.000 2.062 133 K HA 0.162 4.461 4.320 -0.035 0.000 0.205 133 K C 2.905 179.322 176.600 -0.305 0.000 1.051 133 K CA 1.009 57.174 56.287 -0.202 0.000 0.941 133 K CB -0.832 31.615 32.500 -0.088 0.000 0.719 133 K HN 0.237 nan 8.250 nan 0.000 0.440 134 A N 1.739 124.392 122.820 -0.277 0.000 1.917 134 A HA -0.157 4.142 4.320 -0.035 0.000 0.219 134 A C 2.296 179.667 177.584 -0.355 0.000 1.182 134 A CA 2.198 54.089 52.037 -0.243 0.000 0.633 134 A CB -0.940 18.067 19.000 0.012 0.000 0.819 134 A HN 0.176 nan 8.150 nan 0.000 0.448 135 V N -3.082 116.547 119.914 -0.474 0.000 3.078 135 V HA -0.109 3.990 4.120 -0.035 0.000 0.265 135 V C 1.416 177.349 176.094 -0.269 0.000 1.122 135 V CA 1.657 63.721 62.300 -0.393 0.000 1.141 135 V CB -0.710 30.826 31.823 -0.477 0.000 0.735 135 V HN 0.518 nan 8.190 nan 0.000 0.498 136 Q N 0.212 119.840 119.800 -0.286 0.000 2.320 136 Q HA 0.299 4.618 4.340 -0.035 0.000 0.201 136 Q C 0.104 175.954 176.000 -0.249 0.000 0.910 136 Q CA 0.279 55.947 55.803 -0.226 0.000 0.946 136 Q CB 0.403 29.019 28.738 -0.203 0.000 1.062 136 Q HN 0.699 nan 8.270 nan 0.000 0.503 137 Q N 0.544 120.154 119.800 -0.317 0.000 2.345 137 Q HA 0.271 4.590 4.340 -0.035 0.000 0.268 137 Q C -1.803 174.117 176.000 -0.133 0.000 1.054 137 Q CA -1.966 53.653 55.803 -0.307 0.000 0.835 137 Q CB 1.829 30.147 28.738 -0.699 0.000 1.339 137 Q HN -0.100 nan 8.270 nan 0.000 0.447 138 P HA -0.134 nan 4.420 nan 0.000 0.222 138 P C 0.099 177.427 177.300 0.047 0.000 1.147 138 P CA 1.315 64.417 63.100 0.004 0.000 0.790 138 P CB 0.410 32.123 31.700 0.021 0.000 0.780 139 D N -1.573 118.888 120.400 0.102 0.000 2.696 139 D HA 0.149 4.769 4.640 -0.035 0.000 0.269 139 D C 1.520 178.006 176.300 0.310 0.000 1.319 139 D CA -0.510 53.606 54.000 0.194 0.000 0.826 139 D CB -0.857 40.072 40.800 0.216 0.000 1.086 139 D HN 0.007 nan 8.370 nan 0.000 0.481 140 G N 0.232 109.143 108.800 0.185 0.000 2.430 140 G HA2 0.135 4.075 3.960 -0.035 0.000 0.216 140 G HA3 0.135 4.075 3.960 -0.035 0.000 0.216 140 G C 0.641 175.723 174.900 0.304 0.000 1.146 140 G CA 0.299 45.520 45.100 0.203 0.000 0.793 140 G HN 0.286 nan 8.290 nan 0.000 0.537 141 L N -0.262 121.109 121.223 0.247 0.000 2.341 141 L HA 0.752 5.071 4.340 -0.035 0.000 0.267 141 L C -0.670 176.263 176.870 0.105 0.000 1.009 141 L CA -1.150 53.850 54.840 0.267 0.000 0.819 141 L CB 2.449 44.570 42.059 0.103 0.000 1.323 141 L HN 0.029 nan 8.230 nan 0.000 0.425 142 A N 1.930 124.760 122.820 0.017 0.000 2.357 142 A HA 0.728 5.027 4.320 -0.035 0.000 0.295 142 A C -1.128 176.322 177.584 -0.222 0.000 1.121 142 A CA -0.423 51.409 52.037 -0.342 0.000 0.742 142 A CB 1.518 20.034 19.000 -0.806 0.000 1.181 142 A HN 0.339 nan 8.150 nan 0.000 0.454 143 V N 3.351 122.984 119.914 -0.468 0.000 2.448 143 V HA 0.397 4.496 4.120 -0.035 0.000 0.295 143 V C -0.552 175.357 176.094 -0.309 0.000 1.025 143 V CA -0.549 61.477 62.300 -0.457 0.000 0.859 143 V CB 1.444 32.612 31.823 -1.092 0.000 0.988 143 V HN 0.809 nan 8.190 nan 0.000 0.431 144 L N 5.010 126.196 121.223 -0.062 0.000 2.265 144 L HA 0.787 5.106 4.340 -0.035 0.000 0.288 144 L C 0.572 177.496 176.870 0.089 0.000 1.058 144 L CA 0.417 55.252 54.840 -0.008 0.000 0.809 144 L CB 0.871 42.950 42.059 0.033 0.000 1.179 144 L HN 0.719 nan 8.230 nan 0.000 0.429 145 G N 6.327 115.205 108.800 0.130 0.000 2.372 145 G HA2 0.645 4.584 3.960 -0.035 0.000 0.323 145 G HA3 0.645 4.584 3.960 -0.035 0.000 0.323 145 G C -0.963 173.884 174.900 -0.088 0.000 1.152 145 G CA -0.419 44.786 45.100 0.175 0.000 0.906 145 G HN 0.576 nan 8.290 nan 0.000 0.460 146 I N 1.562 122.065 120.570 -0.112 0.000 2.466 146 I HA 0.337 4.486 4.170 -0.035 0.000 0.289 146 I C -0.830 175.185 176.117 -0.170 0.000 1.026 146 I CA -0.687 60.512 61.300 -0.169 0.000 1.078 146 I CB 2.129 40.095 38.000 -0.055 0.000 1.249 146 I HN 0.245 nan 8.210 nan 0.000 0.429 147 F N 5.849 125.768 119.950 -0.052 0.000 2.389 147 F HA 0.431 4.937 4.527 -0.035 0.000 0.337 147 F C -0.081 175.643 175.800 -0.128 0.000 1.112 147 F CA -0.460 57.429 58.000 -0.185 0.000 1.192 147 F CB 0.709 39.264 39.000 -0.741 0.000 1.185 147 F HN 0.142 nan 8.300 nan 0.000 0.552 148 L N 3.230 124.578 121.223 0.208 0.000 2.333 148 L HA 0.446 4.765 4.340 -0.035 0.000 0.280 148 L C -0.379 176.613 176.870 0.204 0.000 1.004 148 L CA -0.690 54.255 54.840 0.174 0.000 0.820 148 L CB 1.727 43.906 42.059 0.200 0.000 1.247 148 L HN 0.595 nan 8.230 nan 0.000 0.416 149 K N 2.125 122.626 120.400 0.168 0.000 2.259 149 K HA 0.777 5.076 4.320 -0.035 0.000 0.249 149 K C -1.171 175.487 176.600 0.098 0.000 0.942 149 K CA -0.886 55.523 56.287 0.204 0.000 0.816 149 K CB 2.032 34.681 32.500 0.249 0.000 1.155 149 K HN 0.176 nan 8.250 nan 0.000 0.428 150 V N 2.240 122.195 119.914 0.069 0.000 2.488 150 V HA 0.440 4.539 4.120 -0.035 0.000 0.277 150 V C 0.621 176.729 176.094 0.023 0.000 1.046 150 V CA 0.835 63.148 62.300 0.023 0.000 0.986 150 V CB 0.327 32.154 31.823 0.007 0.000 0.989 150 V HN 1.109 nan 8.190 nan 0.000 0.475 151 G N 3.722 112.529 108.800 0.012 0.000 3.074 151 G HA2 0.209 4.148 3.960 -0.035 0.000 0.127 151 G HA3 0.209 4.148 3.960 -0.035 0.000 0.127 151 G C -0.284 174.619 174.900 0.005 0.000 1.216 151 G CA -0.102 45.006 45.100 0.013 0.000 1.390 151 G HN 0.550 nan 8.290 nan 0.000 0.676 152 S N 0.843 116.549 115.700 0.010 0.000 2.592 152 S HA 0.626 5.076 4.470 -0.035 0.000 0.271 152 S C 0.652 175.255 174.600 0.005 0.000 1.326 152 S CA 0.194 58.399 58.200 0.007 0.000 1.024 152 S CB 1.341 64.548 63.200 0.011 0.000 0.921 152 S HN 1.179 nan 8.310 nan 0.000 0.527 153 A N 1.768 124.589 122.820 0.003 0.000 2.425 153 A HA 0.393 4.692 4.320 -0.035 0.000 0.242 153 A C 0.190 177.785 177.584 0.019 0.000 1.077 153 A CA -0.113 51.925 52.037 0.003 0.000 0.781 153 A CB 0.006 19.008 19.000 0.003 0.000 1.020 153 A HN 0.577 nan 8.150 nan 0.000 0.494 154 K N 2.665 123.082 120.400 0.029 0.000 2.347 154 K HA 0.452 4.751 4.320 -0.035 0.000 0.262 154 K C -2.283 174.360 176.600 0.072 0.000 1.052 154 K CA -2.197 54.123 56.287 0.054 0.000 0.946 154 K CB 1.056 33.601 32.500 0.074 0.000 1.220 154 K HN 0.286 nan 8.250 nan 0.000 0.450 155 P HA -0.165 nan 4.420 nan 0.000 0.216 155 P C 0.889 178.254 177.300 0.107 0.000 1.157 155 P CA 1.396 64.538 63.100 0.069 0.000 0.880 155 P CB 0.234 31.963 31.700 0.048 0.000 0.791 156 G N -1.043 107.825 108.800 0.114 0.000 2.625 156 G HA2 -0.180 3.759 3.960 -0.035 0.000 0.214 156 G HA3 -0.180 3.759 3.960 -0.035 0.000 0.214 156 G C 1.277 176.370 174.900 0.322 0.000 1.132 156 G CA 0.213 45.407 45.100 0.157 0.000 0.782 156 G HN 0.250 nan 8.290 nan 0.000 0.538 157 L N -0.592 120.800 121.223 0.282 0.000 2.463 157 L HA 0.330 4.650 4.340 -0.035 0.000 0.219 157 L C 2.457 179.496 176.870 0.281 0.000 1.088 157 L CA 0.914 55.959 54.840 0.341 0.000 0.849 157 L CB 0.064 42.269 42.059 0.243 0.000 1.012 157 L HN 0.148 nan 8.230 nan 0.000 0.468 158 Q N 0.209 120.133 119.800 0.207 0.000 2.152 158 Q HA -0.223 4.096 4.340 -0.035 0.000 0.206 158 Q C 1.978 178.089 176.000 0.185 0.000 0.985 158 Q CA 1.732 57.626 55.803 0.152 0.000 0.863 158 Q CB -0.074 28.729 28.738 0.108 0.000 0.904 158 Q HN 0.280 nan 8.270 nan 0.000 0.422 159 K N -0.638 119.935 120.400 0.288 0.000 2.103 159 K HA -0.093 4.206 4.320 -0.035 0.000 0.207 159 K C 2.042 178.851 176.600 0.348 0.000 1.048 159 K CA 1.291 57.782 56.287 0.339 0.000 0.930 159 K CB -0.618 32.169 32.500 0.478 0.000 0.716 159 K HN 0.182 nan 8.250 nan 0.000 0.444 160 V N 0.963 121.046 119.914 0.281 0.000 2.379 160 V HA -0.171 3.929 4.120 -0.035 0.000 0.245 160 V C 2.509 178.526 176.094 -0.129 0.000 1.044 160 V CA 1.165 63.463 62.300 -0.004 0.000 1.036 160 V CB -0.367 31.501 31.823 0.076 0.000 0.664 160 V HN -0.046 nan 8.190 nan 0.000 0.453 161 V N 0.309 120.223 119.914 -0.001 0.000 2.332 161 V HA -0.269 3.831 4.120 -0.035 0.000 0.248 161 V C 2.236 178.278 176.094 -0.086 0.000 1.055 161 V CA 2.205 64.479 62.300 -0.042 0.000 1.038 161 V CB -0.711 31.131 31.823 0.033 0.000 0.651 161 V HN 0.567 nan 8.190 nan 0.000 0.450 162 D N -0.547 119.840 120.400 -0.022 0.000 2.264 162 D HA -0.104 4.516 4.640 -0.035 0.000 0.208 162 D C 1.900 178.166 176.300 -0.057 0.000 0.966 162 D CA 1.092 55.079 54.000 -0.022 0.000 0.864 162 D CB 0.102 40.920 40.800 0.029 0.000 0.933 162 D HN 0.393 nan 8.370 nan 0.000 0.499 163 V N 0.610 120.465 119.914 -0.099 0.000 3.506 163 V HA 0.010 4.109 4.120 -0.035 0.000 0.263 163 V C 2.084 178.026 176.094 -0.253 0.000 1.203 163 V CA 0.266 62.481 62.300 -0.141 0.000 1.133 163 V CB -0.131 31.611 31.823 -0.134 0.000 0.802 163 V HN 0.115 nan 8.190 nan 0.000 0.459 164 L N -0.303 120.719 121.223 -0.334 0.000 2.127 164 L HA -0.179 4.140 4.340 -0.035 0.000 0.211 164 L C 2.249 178.962 176.870 -0.261 0.000 1.089 164 L CA 1.800 56.393 54.840 -0.412 0.000 0.757 164 L CB -0.765 40.998 42.059 -0.493 0.000 0.899 164 L HN 0.353 nan 8.230 nan 0.000 0.434 165 D N -0.124 120.168 120.400 -0.179 0.000 2.221 165 D HA -0.145 4.474 4.640 -0.035 0.000 0.204 165 D C 2.282 178.515 176.300 -0.112 0.000 0.982 165 D CA 1.772 55.698 54.000 -0.123 0.000 0.857 165 D CB 0.063 40.811 40.800 -0.086 0.000 0.934 165 D HN 0.427 nan 8.370 nan 0.000 0.475 166 S N 0.402 116.028 115.700 -0.122 0.000 2.527 166 S HA -0.037 4.412 4.470 -0.035 0.000 0.222 166 S C 1.544 176.077 174.600 -0.112 0.000 0.985 166 S CA -0.088 58.052 58.200 -0.100 0.000 0.921 166 S CB -0.406 62.743 63.200 -0.085 0.000 0.772 166 S HN 0.438 nan 8.310 nan 0.000 0.529 167 I N -2.215 118.263 120.570 -0.153 0.000 3.176 167 I HA 0.502 4.651 4.170 -0.035 0.000 0.339 167 I C 1.027 177.063 176.117 -0.135 0.000 1.505 167 I CA -0.779 60.434 61.300 -0.145 0.000 0.969 167 I CB 0.455 38.343 38.000 -0.187 0.000 1.636 167 I HN -0.045 nan 8.210 nan 0.000 0.523 168 K N 1.838 122.172 120.400 -0.111 0.000 2.063 168 K HA -0.085 4.214 4.320 -0.035 0.000 0.208 168 K C 0.870 177.435 176.600 -0.059 0.000 1.048 168 K CA 2.010 58.243 56.287 -0.090 0.000 0.928 168 K CB 0.023 32.482 32.500 -0.069 0.000 0.713 168 K HN 0.704 nan 8.250 nan 0.000 0.442 169 T N -1.435 113.091 114.554 -0.047 0.000 2.945 169 T HA 0.240 4.569 4.350 -0.035 0.000 0.286 169 T C -0.529 174.156 174.700 -0.026 0.000 1.025 169 T CA -1.092 60.993 62.100 -0.025 0.000 1.039 169 T CB 1.785 70.642 68.868 -0.019 0.000 1.068 169 T HN 0.116 nan 8.240 nan 0.000 0.497 170 K N 0.165 120.559 120.400 -0.011 0.000 2.511 170 K HA 0.312 4.611 4.320 -0.035 0.000 0.280 170 K C 1.423 178.002 176.600 -0.034 0.000 1.008 170 K CA 1.300 57.574 56.287 -0.022 0.000 1.050 170 K CB -0.641 31.847 32.500 -0.020 0.000 0.889 170 K HN 1.106 nan 8.250 nan 0.000 0.484 171 G N 2.976 111.752 108.800 -0.041 0.000 2.234 171 G HA2 -0.203 3.736 3.960 -0.035 0.000 0.235 171 G HA3 -0.203 3.736 3.960 -0.035 0.000 0.235 171 G C -0.359 174.516 174.900 -0.041 0.000 0.997 171 G CA -0.133 44.943 45.100 -0.039 0.000 0.623 171 G HN 0.542 nan 8.290 nan 0.000 0.514 172 K N 1.499 121.871 120.400 -0.047 0.000 2.270 172 K HA 0.600 4.899 4.320 -0.035 0.000 0.276 172 K C 0.461 177.022 176.600 -0.066 0.000 1.023 172 K CA 0.598 56.853 56.287 -0.054 0.000 0.955 172 K CB 1.515 33.979 32.500 -0.060 0.000 0.975 172 K HN 0.833 nan 8.250 nan 0.000 0.471 173 S N -0.282 115.380 115.700 -0.063 0.000 2.595 173 S HA 0.864 5.313 4.470 -0.035 0.000 0.281 173 S C -1.188 173.373 174.600 -0.066 0.000 1.117 173 S CA -0.979 57.178 58.200 -0.072 0.000 0.873 173 S CB 2.220 65.386 63.200 -0.058 0.000 1.108 173 S HN 0.623 nan 8.310 nan 0.000 0.477 174 A N 1.039 123.816 122.820 -0.072 0.000 2.549 174 A HA 0.677 4.976 4.320 -0.035 0.000 0.297 174 A C -1.253 176.331 177.584 -0.001 0.000 1.061 174 A CA -0.843 51.169 52.037 -0.041 0.000 0.690 174 A CB 0.945 19.913 19.000 -0.055 0.000 1.287 174 A HN 0.817 nan 8.150 nan 0.000 0.402 175 D N 0.584 120.998 120.400 0.023 0.000 2.455 175 D HA 0.262 4.881 4.640 -0.035 0.000 0.241 175 D C -1.217 175.170 176.300 0.145 0.000 1.138 175 D CA 1.382 55.410 54.000 0.047 0.000 0.877 175 D CB 0.655 41.468 40.800 0.022 0.000 1.187 175 D HN 0.327 nan 8.370 nan 0.000 0.451 176 F N 2.018 121.912 119.950 -0.094 0.000 2.872 176 F HA 0.091 4.604 4.527 -0.023 0.000 0.365 176 F C -0.173 175.578 175.800 -0.082 0.000 1.296 176 F CA -0.574 57.367 58.000 -0.098 0.000 1.199 176 F CB 0.571 39.472 39.000 -0.164 0.000 1.687 176 F HN 0.085 nan 8.300 nan 0.000 0.604 177 T N -0.863 113.580 114.554 -0.184 0.000 2.927 177 T HA 0.376 4.705 4.350 -0.035 0.000 0.281 177 T C 0.315 174.895 174.700 -0.200 0.000 0.998 177 T CA -0.456 61.548 62.100 -0.161 0.000 1.019 177 T CB 1.327 70.146 68.868 -0.081 0.000 1.061 177 T HN 0.472 nan 8.240 nan 0.000 0.518 178 N N -1.179 117.456 118.700 -0.108 0.000 2.725 178 N HA -0.181 4.538 4.740 -0.035 0.000 0.249 178 N C -1.070 174.397 175.510 -0.072 0.000 1.103 178 N CA 0.479 53.486 53.050 -0.071 0.000 0.707 178 N CB -1.739 36.707 38.487 -0.068 0.000 1.043 178 N HN 0.638 nan 8.380 nan 0.000 0.553 179 F N 1.384 121.208 119.950 -0.211 0.000 2.404 179 F HA 0.354 4.865 4.527 -0.026 0.000 0.345 179 F C 0.203 176.066 175.800 0.104 0.000 1.110 179 F CA -1.115 56.809 58.000 -0.126 0.000 1.130 179 F CB 0.815 39.703 39.000 -0.186 0.000 1.129 179 F HN -0.037 nan 8.300 nan 0.000 0.500 180 D N 8.453 128.438 120.400 -0.692 0.000 2.359 180 D HA 0.253 4.872 4.640 -0.035 0.000 0.230 180 D C -1.765 174.231 176.300 -0.507 0.000 1.118 180 D CA -2.281 51.491 54.000 -0.380 0.000 0.844 180 D CB 1.784 42.435 40.800 -0.249 0.000 1.059 180 D HN 0.320 nan 8.370 nan 0.000 0.493 181 P HA -0.040 nan 4.420 nan 0.000 0.230 181 P C 1.029 178.374 177.300 0.075 0.000 1.158 181 P CA 0.284 63.421 63.100 0.062 0.000 0.769 181 P CB 0.498 32.193 31.700 -0.010 0.000 0.807 182 R N -0.096 120.454 120.500 0.083 0.000 2.193 182 R HA -0.011 4.308 4.340 -0.035 0.000 0.229 182 R C 2.470 178.785 176.300 0.026 0.000 1.110 182 R CA 1.252 57.411 56.100 0.099 0.000 0.988 182 R CB -0.949 29.391 30.300 0.067 0.000 0.871 182 R HN 0.237 nan 8.270 nan 0.000 0.458 183 G N 0.376 109.159 108.800 -0.028 0.000 2.679 183 G HA2 -0.122 3.817 3.960 -0.035 0.000 0.212 183 G HA3 -0.122 3.817 3.960 -0.035 0.000 0.212 183 G C 1.171 176.103 174.900 0.053 0.000 1.137 183 G CA 0.180 45.277 45.100 -0.006 0.000 0.787 183 G HN 0.183 nan 8.290 nan 0.000 0.534 184 L N -0.012 121.251 121.223 0.066 0.000 2.640 184 L HA 0.376 4.695 4.340 -0.035 0.000 0.230 184 L C 0.514 177.410 176.870 0.045 0.000 1.123 184 L CA -0.243 54.645 54.840 0.080 0.000 0.900 184 L CB 0.064 42.151 42.059 0.047 0.000 1.146 184 L HN 0.059 nan 8.230 nan 0.000 0.484 185 L N 1.415 122.658 121.223 0.033 0.000 2.375 185 L HA 0.356 4.675 4.340 -0.035 0.000 0.271 185 L C -1.820 175.051 176.870 0.001 0.000 1.107 185 L CA -1.783 53.062 54.840 0.010 0.000 0.806 185 L CB 0.432 42.487 42.059 -0.006 0.000 1.146 185 L HN -0.138 nan 8.230 nan 0.000 0.447 186 P HA 0.078 nan 4.420 nan 0.000 0.279 186 P C 0.127 177.409 177.300 -0.029 0.000 1.282 186 P CA -0.471 62.619 63.100 -0.016 0.000 0.788 186 P CB 1.101 32.787 31.700 -0.024 0.000 1.139 187 E N -0.119 120.062 120.200 -0.031 0.000 2.047 187 E HA -0.079 4.251 4.350 -0.035 0.000 0.191 187 E C 0.633 177.202 176.600 -0.052 0.000 0.987 187 E CA 0.702 57.080 56.400 -0.037 0.000 0.799 187 E CB -0.080 29.600 29.700 -0.033 0.000 0.752 187 E HN 0.386 nan 8.360 nan 0.000 0.449 188 S N -0.607 115.051 115.700 -0.069 0.000 2.585 188 S HA 0.288 4.737 4.470 -0.035 0.000 0.277 188 S C 0.331 174.877 174.600 -0.091 0.000 1.241 188 S CA -0.672 57.474 58.200 -0.091 0.000 1.041 188 S CB 1.010 64.130 63.200 -0.133 0.000 0.987 188 S HN 0.304 nan 8.310 nan 0.000 0.512 189 L N 2.660 123.838 121.223 -0.076 0.000 2.965 189 L HA 0.344 4.663 4.340 -0.035 0.000 0.254 189 L C -0.300 176.583 176.870 0.023 0.000 1.220 189 L CA -0.339 54.480 54.840 -0.035 0.000 1.023 189 L CB 0.113 42.157 42.059 -0.026 0.000 1.355 189 L HN 0.532 nan 8.230 nan 0.000 0.545 190 D N 1.235 121.559 120.400 -0.127 0.000 2.414 190 D HA 0.245 4.864 4.640 -0.035 0.000 0.242 190 D C -0.460 175.718 176.300 -0.204 0.000 1.129 190 D CA 0.685 54.539 54.000 -0.244 0.000 0.885 190 D CB 0.877 41.303 40.800 -0.623 0.000 1.198 190 D HN 0.118 nan 8.370 nan 0.000 0.437 191 Y N -1.527 118.692 120.300 -0.134 0.000 2.655 191 Y HA 0.606 5.136 4.550 -0.034 0.000 0.336 191 Y C -1.284 174.596 175.900 -0.033 0.000 1.154 191 Y CA -1.473 56.554 58.100 -0.122 0.000 1.055 191 Y CB 1.005 39.448 38.460 -0.028 0.000 1.295 191 Y HN 0.238 nan 8.280 nan 0.000 0.465 192 W N 0.706 122.273 121.300 0.444 0.000 2.578 192 W HA 0.635 5.273 4.660 -0.036 0.000 0.346 192 W C -0.667 176.117 176.519 0.441 0.000 1.075 192 W CA -0.728 56.825 57.345 0.347 0.000 1.233 192 W CB 2.211 31.833 29.460 0.269 0.000 1.358 192 W HN 0.712 nan 8.180 nan 0.000 0.574 193 T N 2.051 116.968 114.554 0.606 0.000 2.923 193 T HA 0.628 4.957 4.350 -0.035 0.000 0.311 193 T C -1.787 173.188 174.700 0.458 0.000 1.183 193 T CA -0.260 62.121 62.100 0.470 0.000 1.020 193 T CB 1.383 70.469 68.868 0.364 0.000 1.165 193 T HN 0.341 nan 8.240 nan 0.000 0.482 194 Y N 1.812 122.254 120.300 0.238 0.000 2.641 194 Y HA 0.753 5.281 4.550 -0.035 0.000 0.333 194 Y C -3.280 172.757 175.900 0.229 0.000 1.174 194 Y CA -2.485 55.732 58.100 0.195 0.000 1.057 194 Y CB 0.641 39.199 38.460 0.164 0.000 1.322 194 Y HN 0.408 nan 8.280 nan 0.000 0.457 195 P HA 0.484 nan 4.420 nan 0.000 0.282 195 P C -0.439 176.910 177.300 0.082 0.000 1.262 195 P CA 0.477 63.602 63.100 0.042 0.000 0.773 195 P CB 1.863 33.627 31.700 0.107 0.000 0.879 196 G N 1.891 110.742 108.800 0.085 0.000 3.003 196 G HA2 0.656 4.595 3.960 -0.035 0.000 0.243 196 G HA3 0.656 4.595 3.960 -0.035 0.000 0.243 196 G C -0.945 174.123 174.900 0.279 0.000 1.176 196 G CA -0.392 44.870 45.100 0.270 0.000 0.812 196 G HN 0.646 nan 8.290 nan 0.000 0.584 197 S N -1.508 114.436 115.700 0.407 0.000 2.697 197 S HA 0.719 5.168 4.470 -0.035 0.000 0.289 197 S C -0.786 174.041 174.600 0.378 0.000 1.149 197 S CA -0.755 57.612 58.200 0.278 0.000 0.850 197 S CB 1.160 64.467 63.200 0.179 0.000 1.151 197 S HN 0.602 nan 8.310 nan 0.000 0.491 198 L N 1.815 123.158 121.223 0.200 0.000 2.380 198 L HA 0.311 4.630 4.340 -0.035 0.000 0.273 198 L C 1.657 178.649 176.870 0.203 0.000 1.138 198 L CA -0.155 54.810 54.840 0.208 0.000 0.832 198 L CB 0.822 42.925 42.059 0.074 0.000 1.124 198 L HN 1.069 nan 8.230 nan 0.000 0.454 199 T N -2.910 111.831 114.554 0.312 0.000 3.129 199 T HA 0.049 4.379 4.350 -0.035 0.000 0.251 199 T C 0.590 175.411 174.700 0.202 0.000 1.117 199 T CA 0.160 62.426 62.100 0.276 0.000 1.034 199 T CB -0.466 68.592 68.868 0.317 0.000 0.968 199 T HN 0.715 nan 8.240 nan 0.000 0.526 200 T N -1.276 113.244 114.554 -0.058 0.000 2.907 200 T HA 0.625 4.954 4.350 -0.035 0.000 0.292 200 T C -3.372 170.761 174.700 -0.945 0.000 1.043 200 T CA -2.502 59.241 62.100 -0.595 0.000 1.003 200 T CB 1.780 70.373 68.868 -0.458 0.000 1.084 200 T HN -0.241 nan 8.240 nan 0.000 0.483 201 P HA 0.124 nan 4.420 nan 0.000 0.266 201 P C -1.578 175.108 177.300 -1.023 0.000 1.193 201 P CA -1.003 61.017 63.100 -1.800 0.000 0.770 201 P CB 0.084 30.057 31.700 -2.878 0.000 0.836 202 P HA 0.045 nan 4.420 nan 0.000 0.252 202 P C 0.166 177.194 177.300 -0.453 0.000 1.265 202 P CA 0.298 62.983 63.100 -0.693 0.000 0.775 202 P CB -0.173 31.389 31.700 -0.229 0.000 1.128 203 L N -2.591 118.376 121.223 -0.427 0.000 3.839 203 L HA -0.213 4.106 4.340 -0.035 0.000 0.416 203 L C 0.464 177.293 176.870 -0.069 0.000 1.195 203 L CA 0.100 54.825 54.840 -0.193 0.000 0.946 203 L CB -2.233 39.734 42.059 -0.152 0.000 1.891 203 L HN 0.112 nan 8.230 nan 0.000 0.963 204 L N 0.803 121.979 121.223 -0.078 0.000 2.525 204 L HA -0.003 4.316 4.340 -0.035 0.000 0.278 204 L C 1.245 178.114 176.870 -0.002 0.000 1.218 204 L CA 0.448 55.262 54.840 -0.043 0.000 0.878 204 L CB 0.162 42.175 42.059 -0.076 0.000 1.127 204 L HN 0.181 nan 8.230 nan 0.000 0.492 205 E N 2.637 122.843 120.200 0.010 0.000 2.028 205 E HA 0.086 4.416 4.350 -0.035 0.000 0.275 205 E C 0.191 176.799 176.600 0.013 0.000 1.171 205 E CA -0.243 56.180 56.400 0.039 0.000 1.186 205 E CB 0.086 29.816 29.700 0.050 0.000 1.256 205 E HN 0.718 nan 8.360 nan 0.000 0.474 206 C N -1.228 118.068 119.300 -0.005 0.000 3.240 206 C HA 0.414 4.853 4.460 -0.035 0.000 0.271 206 C C 0.401 175.373 174.990 -0.030 0.000 1.534 206 C CA -0.650 58.350 59.018 -0.031 0.000 1.796 206 C CB -1.015 26.676 27.740 -0.082 0.000 2.892 206 C HN 0.153 nan 8.230 nan 0.000 0.566 207 V N 1.884 121.770 119.914 -0.046 0.000 2.459 207 V HA 0.476 4.575 4.120 -0.035 0.000 0.295 207 V C 0.107 176.077 176.094 -0.207 0.000 1.029 207 V CA 0.288 62.478 62.300 -0.183 0.000 0.874 207 V CB 1.810 33.401 31.823 -0.387 0.000 0.985 207 V HN 0.435 nan 8.190 nan 0.000 0.438 208 T N 4.396 118.793 114.554 -0.262 0.000 2.738 208 T HA 0.307 4.637 4.350 -0.035 0.000 0.298 208 T C -0.570 173.907 174.700 -0.372 0.000 0.962 208 T CA -0.036 61.918 62.100 -0.243 0.000 0.972 208 T CB 0.070 68.816 68.868 -0.203 0.000 0.928 208 T HN 0.558 nan 8.240 nan 0.000 0.474 209 W N 3.491 124.584 121.300 -0.345 0.000 2.315 209 W HA 0.573 5.210 4.660 -0.039 0.000 0.316 209 W C 0.002 176.410 176.519 -0.186 0.000 1.211 209 W CA -0.783 56.374 57.345 -0.314 0.000 1.201 209 W CB 0.570 29.724 29.460 -0.510 0.000 1.184 209 W HN 0.454 nan 8.180 nan 0.000 0.544 210 I N 4.503 125.119 120.570 0.077 0.000 2.466 210 I HA 0.201 4.350 4.170 -0.035 0.000 0.279 210 I C -0.832 175.354 176.117 0.115 0.000 1.033 210 I CA -0.849 60.458 61.300 0.012 0.000 1.123 210 I CB 0.912 38.743 38.000 -0.282 0.000 1.237 210 I HN -0.080 nan 8.210 nan 0.000 0.460 211 V N 6.955 127.014 119.914 0.241 0.000 2.347 211 V HA 0.366 4.466 4.120 -0.035 0.000 0.280 211 V C 0.389 176.619 176.094 0.226 0.000 1.021 211 V CA -0.601 61.799 62.300 0.166 0.000 0.847 211 V CB 1.566 33.475 31.823 0.143 0.000 0.990 211 V HN 0.492 nan 8.190 nan 0.000 0.444 212 L N 4.445 125.702 121.223 0.055 0.000 2.426 212 L HA 0.262 4.581 4.340 -0.035 0.000 0.271 212 L C 1.675 178.570 176.870 0.042 0.000 1.169 212 L CA -0.002 54.849 54.840 0.018 0.000 0.836 212 L CB 0.488 42.526 42.059 -0.034 0.000 1.112 212 L HN 0.709 nan 8.230 nan 0.000 0.465 213 K N 2.348 122.627 120.400 -0.202 0.000 2.103 213 K HA -0.069 4.230 4.320 -0.035 0.000 0.204 213 K C 0.681 177.269 176.600 -0.019 0.000 1.052 213 K CA 0.851 56.978 56.287 -0.266 0.000 0.945 213 K CB 0.257 32.245 32.500 -0.853 0.000 0.722 213 K HN 0.624 nan 8.250 nan 0.000 0.443 214 E N 2.015 122.162 120.200 -0.088 0.000 2.194 214 E HA 0.162 4.491 4.350 -0.035 0.000 0.284 214 E C -2.431 174.175 176.600 0.010 0.000 1.035 214 E CA -2.545 53.833 56.400 -0.038 0.000 0.836 214 E CB 1.124 30.777 29.700 -0.078 0.000 1.070 214 E HN 0.109 nan 8.360 nan 0.000 0.401 215 P HA 0.213 nan 4.420 nan 0.000 0.278 215 P C -0.629 176.684 177.300 0.021 0.000 1.258 215 P CA -0.332 62.767 63.100 -0.001 0.000 0.811 215 P CB 0.609 32.247 31.700 -0.103 0.000 1.063 216 I N -2.176 118.417 120.570 0.038 0.000 2.607 216 I HA 0.675 4.824 4.170 -0.035 0.000 0.305 216 I C -0.198 175.955 176.117 0.060 0.000 0.995 216 I CA -0.880 60.449 61.300 0.049 0.000 1.148 216 I CB 2.043 40.081 38.000 0.063 0.000 1.323 216 I HN 0.225 nan 8.210 nan 0.000 0.461 217 S N 4.469 120.199 115.700 0.051 0.000 2.525 217 S HA 0.830 5.279 4.470 -0.035 0.000 0.290 217 S C -0.268 174.351 174.600 0.032 0.000 1.152 217 S CA -0.518 57.710 58.200 0.046 0.000 1.072 217 S CB 1.666 64.889 63.200 0.038 0.000 1.027 217 S HN 0.978 nan 8.310 nan 0.000 0.500 218 V N -0.421 119.499 119.914 0.010 0.000 3.040 218 V HA 0.896 4.995 4.120 -0.035 0.000 0.312 218 V C 0.079 176.146 176.094 -0.045 0.000 1.115 218 V CA -0.761 61.521 62.300 -0.030 0.000 0.998 218 V CB 1.235 33.004 31.823 -0.091 0.000 1.042 218 V HN 1.181 nan 8.190 nan 0.000 0.433 219 S N 0.713 116.377 115.700 -0.060 0.000 2.632 219 S HA 0.334 4.783 4.470 -0.035 0.000 0.267 219 S C 1.351 175.903 174.600 -0.081 0.000 1.276 219 S CA 0.393 58.562 58.200 -0.053 0.000 0.998 219 S CB 1.295 64.472 63.200 -0.039 0.000 0.953 219 S HN 1.467 nan 8.310 nan 0.000 0.547 220 S N 0.648 116.314 115.700 -0.056 0.000 2.382 220 S HA -0.145 4.304 4.470 -0.035 0.000 0.228 220 S C 1.538 176.092 174.600 -0.077 0.000 1.027 220 S CA 1.733 59.898 58.200 -0.059 0.000 0.991 220 S CB -0.852 62.329 63.200 -0.032 0.000 0.823 220 S HN 0.786 nan 8.310 nan 0.000 0.469 221 E N 1.233 121.394 120.200 -0.065 0.000 2.110 221 E HA -0.101 4.228 4.350 -0.035 0.000 0.193 221 E C 2.355 178.896 176.600 -0.099 0.000 0.988 221 E CA 1.276 57.637 56.400 -0.064 0.000 0.804 221 E CB -0.300 29.375 29.700 -0.043 0.000 0.745 221 E HN 0.647 nan 8.360 nan 0.000 0.458 222 Q N -0.087 119.634 119.800 -0.132 0.000 2.046 222 Q HA -0.094 4.225 4.340 -0.035 0.000 0.200 222 Q C 2.213 177.979 176.000 -0.391 0.000 0.975 222 Q CA 1.540 57.224 55.803 -0.199 0.000 0.836 222 Q CB -0.040 28.582 28.738 -0.194 0.000 0.896 222 Q HN 0.192 nan 8.270 nan 0.000 0.428 223 V N 1.243 120.889 119.914 -0.445 0.000 2.515 223 V HA -0.201 3.898 4.120 -0.035 0.000 0.250 223 V C 2.153 178.054 176.094 -0.322 0.000 1.058 223 V CA 0.912 62.847 62.300 -0.609 0.000 1.064 223 V CB -0.505 31.094 31.823 -0.373 0.000 0.675 223 V HN 0.392 nan 8.190 nan 0.000 0.461 224 L N 0.622 121.742 121.223 -0.172 0.000 2.079 224 L HA -0.158 4.161 4.340 -0.035 0.000 0.210 224 L C 2.398 179.234 176.870 -0.056 0.000 1.081 224 L CA 2.045 56.840 54.840 -0.075 0.000 0.752 224 L CB -0.881 41.148 42.059 -0.051 0.000 0.896 224 L HN 0.374 nan 8.230 nan 0.000 0.433 225 K N -1.486 118.873 120.400 -0.069 0.000 2.211 225 K HA -0.163 4.136 4.320 -0.035 0.000 0.203 225 K C 1.962 178.548 176.600 -0.023 0.000 1.050 225 K CA 0.826 57.089 56.287 -0.040 0.000 0.945 225 K CB -0.145 32.331 32.500 -0.041 0.000 0.732 225 K HN 0.139 nan 8.250 nan 0.000 0.451 226 F N 1.640 121.339 119.950 -0.418 0.000 2.171 226 F HA -0.087 4.428 4.527 -0.021 0.000 0.300 226 F C 1.961 177.529 175.800 -0.387 0.000 1.090 226 F CA 1.124 58.697 58.000 -0.712 0.000 1.293 226 F CB -0.360 37.840 39.000 -1.334 0.000 1.013 226 F HN -0.082 nan 8.300 nan 0.000 0.486 227 R N 0.034 120.555 120.500 0.034 0.000 2.339 227 R HA -0.051 4.268 4.340 -0.035 0.000 0.199 227 R C 1.493 177.863 176.300 0.116 0.000 1.018 227 R CA 0.489 56.714 56.100 0.208 0.000 1.036 227 R CB -0.206 30.201 30.300 0.180 0.000 0.899 227 R HN 0.259 nan 8.270 nan 0.000 0.473 228 K N 0.232 120.654 120.400 0.037 0.000 2.367 228 K HA 0.148 4.448 4.320 -0.035 0.000 0.194 228 K C 0.308 176.899 176.600 -0.015 0.000 1.027 228 K CA -0.002 56.288 56.287 0.005 0.000 1.075 228 K CB 0.379 32.864 32.500 -0.024 0.000 0.845 228 K HN 0.073 nan 8.250 nan 0.000 0.529 229 L N 1.291 122.509 121.223 -0.008 0.000 2.472 229 L HA 0.058 4.377 4.340 -0.035 0.000 0.260 229 L C 0.075 176.919 176.870 -0.043 0.000 1.209 229 L CA 0.021 54.844 54.840 -0.029 0.000 0.817 229 L CB 0.365 42.436 42.059 0.020 0.000 1.106 229 L HN 0.139 nan 8.230 nan 0.000 0.479 230 N N -0.232 118.439 118.700 -0.049 0.000 2.314 230 N HA 0.260 4.979 4.740 -0.035 0.000 0.304 230 N C -0.053 175.455 175.510 -0.003 0.000 1.073 230 N CA -0.696 52.333 53.050 -0.035 0.000 0.822 230 N CB 1.686 40.178 38.487 0.008 0.000 1.280 230 N HN 0.365 nan 8.380 nan 0.000 0.489 231 F N 0.654 120.635 119.950 0.051 0.000 2.234 231 F HA -0.041 4.442 4.527 -0.073 0.000 0.296 231 F C 1.648 177.439 175.800 -0.015 0.000 1.089 231 F CA 0.352 58.369 58.000 0.028 0.000 1.343 231 F CB -0.226 38.799 39.000 0.043 0.000 1.040 231 F HN 0.502 nan 8.300 nan 0.000 0.498 232 N N 0.716 119.530 118.700 0.190 0.000 2.424 232 N HA 0.184 4.903 4.740 -0.035 0.000 0.257 232 N C 0.379 175.910 175.510 0.035 0.000 1.250 232 N CA 0.287 53.386 53.050 0.081 0.000 0.946 232 N CB 0.738 39.265 38.487 0.067 0.000 1.175 232 N HN 0.096 nan 8.380 nan 0.000 0.477 233 G N -0.763 108.041 108.800 0.006 0.000 2.477 233 G HA2 0.176 4.115 3.960 -0.035 0.000 0.304 233 G HA3 0.176 4.115 3.960 -0.035 0.000 0.304 233 G C -0.379 174.518 174.900 -0.006 0.000 1.175 233 G CA -0.612 44.483 45.100 -0.008 0.000 0.907 233 G HN 0.779 nan 8.290 nan 0.000 0.509 234 E N -0.633 119.560 120.200 -0.012 0.000 2.467 234 E HA 0.292 4.622 4.350 -0.035 0.000 0.264 234 E C 1.417 178.011 176.600 -0.009 0.000 1.020 234 E CA 0.956 57.349 56.400 -0.011 0.000 0.945 234 E CB 0.046 29.736 29.700 -0.016 0.000 0.942 234 E HN 1.181 nan 8.360 nan 0.000 0.449 235 G N 2.998 111.793 108.800 -0.007 0.000 2.184 235 G HA2 -0.296 3.643 3.960 -0.035 0.000 0.264 235 G HA3 -0.296 3.643 3.960 -0.035 0.000 0.264 235 G C -0.066 174.831 174.900 -0.005 0.000 0.975 235 G CA 0.599 45.695 45.100 -0.007 0.000 0.642 235 G HN 0.599 nan 8.290 nan 0.000 0.536 236 E N 0.332 120.531 120.200 -0.002 0.000 2.243 236 E HA 0.487 4.816 4.350 -0.035 0.000 0.260 236 E C -2.602 174.003 176.600 0.008 0.000 0.985 236 E CA -2.273 54.127 56.400 -0.000 0.000 0.858 236 E CB 1.062 30.762 29.700 -0.001 0.000 1.210 236 E HN 0.051 nan 8.360 nan 0.000 0.411 237 P HA -0.056 nan 4.420 nan 0.000 0.263 237 P C -0.778 176.542 177.300 0.034 0.000 1.195 237 P CA 0.350 63.460 63.100 0.017 0.000 0.762 237 P CB 0.312 32.020 31.700 0.013 0.000 0.799 238 E N 3.307 123.528 120.200 0.035 0.000 2.351 238 E HA -0.006 4.323 4.350 -0.035 0.000 0.266 238 E C -0.610 176.035 176.600 0.075 0.000 1.031 238 E CA 0.097 56.526 56.400 0.048 0.000 0.911 238 E CB 0.286 30.007 29.700 0.035 0.000 0.986 238 E HN 0.390 nan 8.360 nan 0.000 0.446 239 E N 4.837 125.103 120.200 0.111 0.000 2.220 239 E HA 0.237 4.566 4.350 -0.035 0.000 0.256 239 E C -0.633 176.062 176.600 0.159 0.000 0.881 239 E CA -0.534 55.974 56.400 0.180 0.000 0.766 239 E CB 1.429 31.291 29.700 0.269 0.000 1.187 239 E HN 0.496 nan 8.360 nan 0.000 0.419 240 L N 2.968 124.254 121.223 0.106 0.000 2.456 240 L HA 0.168 4.487 4.340 -0.035 0.000 0.272 240 L C 0.578 177.324 176.870 -0.207 0.000 1.189 240 L CA 0.216 55.061 54.840 0.008 0.000 0.846 240 L CB 0.299 42.393 42.059 0.058 0.000 1.111 240 L HN 0.533 nan 8.230 nan 0.000 0.475 241 M N 5.925 125.269 119.600 -0.427 0.000 2.557 241 M HA 0.352 4.811 4.480 -0.035 0.000 0.328 241 M C -0.826 175.284 176.300 -0.318 0.000 1.423 241 M CA -0.344 54.339 55.300 -1.028 0.000 1.418 241 M CB -0.058 32.181 32.600 -0.602 0.000 1.381 241 M HN 0.462 nan 8.290 nan 0.000 0.467 242 V N 0.949 120.710 119.914 -0.254 0.000 3.114 242 V HA 0.559 4.658 4.120 -0.035 0.000 0.308 242 V C -0.450 175.654 176.094 0.017 0.000 1.168 242 V CA -0.970 61.326 62.300 -0.007 0.000 1.015 242 V CB 1.943 33.880 31.823 0.190 0.000 1.050 242 V HN 0.749 nan 8.190 nan 0.000 0.433 243 D N 2.224 122.662 120.400 0.062 0.000 2.689 243 D HA -0.152 4.467 4.640 -0.035 0.000 0.237 243 D C 0.226 176.344 176.300 -0.304 0.000 1.148 243 D CA 1.362 55.436 54.000 0.125 0.000 0.656 243 D CB -0.884 39.980 40.800 0.106 0.000 1.050 243 D HN 1.060 nan 8.370 nan 0.000 0.426 244 N N 0.380 118.841 118.700 -0.398 0.000 3.052 244 N HA 0.065 4.784 4.740 -0.035 0.000 0.302 244 N C -0.072 175.131 175.510 -0.512 0.000 1.332 244 N CA -0.547 51.874 53.050 -1.048 0.000 1.129 244 N CB -0.414 37.682 38.487 -0.652 0.000 1.436 244 N HN 0.425 nan 8.380 nan 0.000 0.536 245 W N -0.495 120.634 121.300 -0.286 0.000 2.761 245 W HA 0.552 5.190 4.660 -0.036 0.000 0.340 245 W C -0.459 176.163 176.519 0.172 0.000 1.072 245 W CA -1.095 56.276 57.345 0.044 0.000 1.215 245 W CB 0.744 30.235 29.460 0.051 0.000 1.420 245 W HN -0.122 nan 8.180 nan 0.000 0.519 246 R N 3.855 124.581 120.500 0.377 0.000 2.368 246 R HA 0.425 4.744 4.340 -0.035 0.000 0.302 246 R C -2.143 174.298 176.300 0.236 0.000 1.002 246 R CA -1.526 54.680 56.100 0.177 0.000 0.929 246 R CB 1.593 32.008 30.300 0.191 0.000 1.073 246 R HN 0.185 nan 8.270 nan 0.000 0.464 247 P HA 0.074 nan 4.420 nan 0.000 0.274 247 P C -0.942 176.399 177.300 0.069 0.000 1.246 247 P CA -0.315 62.907 63.100 0.202 0.000 0.795 247 P CB 0.720 32.479 31.700 0.098 0.000 1.006 248 A N 2.265 125.112 122.820 0.045 0.000 2.540 248 A HA 0.094 4.393 4.320 -0.035 0.000 0.239 248 A C 0.524 178.084 177.584 -0.040 0.000 1.061 248 A CA 0.237 52.253 52.037 -0.036 0.000 0.758 248 A CB -0.425 18.547 19.000 -0.047 0.000 0.991 248 A HN 0.449 nan 8.150 nan 0.000 0.502 249 Q N 0.938 120.704 119.800 -0.057 0.000 2.241 249 Q HA 0.476 4.795 4.340 -0.035 0.000 0.262 249 Q C -2.505 173.468 176.000 -0.044 0.000 1.014 249 Q CA -2.077 53.703 55.803 -0.038 0.000 0.885 249 Q CB 0.233 28.963 28.738 -0.014 0.000 1.311 249 Q HN 0.479 nan 8.270 nan 0.000 0.461 250 P HA -0.003 nan 4.420 nan 0.000 0.268 250 P C 0.453 177.736 177.300 -0.027 0.000 1.204 250 P CA -0.102 62.980 63.100 -0.031 0.000 0.768 250 P CB 0.499 32.186 31.700 -0.021 0.000 0.842 251 L N 3.828 125.025 121.223 -0.043 0.000 2.156 251 L HA -0.076 4.244 4.340 -0.035 0.000 0.208 251 L C 1.044 177.913 176.870 -0.002 0.000 1.095 251 L CA 1.517 56.331 54.840 -0.044 0.000 0.770 251 L CB -0.670 41.344 42.059 -0.075 0.000 0.914 251 L HN 0.405 nan 8.230 nan 0.000 0.439 252 K N -1.116 119.282 120.400 -0.003 0.000 1.844 252 K HA -0.342 3.957 4.320 -0.035 0.000 0.160 252 K C 0.442 177.051 176.600 0.015 0.000 1.448 252 K CA 1.445 57.737 56.287 0.009 0.000 0.446 252 K CB -1.470 31.043 32.500 0.021 0.000 0.635 252 K HN 0.295 nan 8.250 nan 0.000 0.848 253 N N 2.843 121.559 118.700 0.027 0.000 3.052 253 N HA 0.079 4.798 4.740 -0.035 0.000 0.302 253 N C -0.834 174.704 175.510 0.047 0.000 1.332 253 N CA 0.304 53.373 53.050 0.031 0.000 1.129 253 N CB -0.070 38.434 38.487 0.029 0.000 1.436 253 N HN 0.191 nan 8.380 nan 0.000 0.536 254 R N 0.285 120.815 120.500 0.050 0.000 2.807 254 R HA 0.300 4.619 4.340 -0.035 0.000 0.276 254 R C -0.915 175.422 176.300 0.061 0.000 0.979 254 R CA -0.780 55.367 56.100 0.079 0.000 0.928 254 R CB 1.717 32.092 30.300 0.125 0.000 1.191 254 R HN 0.145 nan 8.270 nan 0.000 0.471 255 Q N 2.111 121.963 119.800 0.086 0.000 2.331 255 Q HA 0.411 4.731 4.340 -0.035 0.000 0.267 255 Q C -1.347 174.721 176.000 0.113 0.000 1.006 255 Q CA -0.355 55.491 55.803 0.073 0.000 0.818 255 Q CB 1.385 30.161 28.738 0.064 0.000 1.276 255 Q HN 0.535 nan 8.270 nan 0.000 0.450 256 I N 3.950 124.568 120.570 0.080 0.000 2.342 256 I HA 0.343 4.493 4.170 -0.035 0.000 0.291 256 I C -0.014 176.193 176.117 0.151 0.000 1.010 256 I CA -0.571 60.808 61.300 0.131 0.000 1.308 256 I CB 1.158 39.166 38.000 0.013 0.000 1.400 256 I HN 0.466 nan 8.210 nan 0.000 0.488 257 K N 5.024 125.549 120.400 0.209 0.000 2.156 257 K HA 0.809 5.108 4.320 -0.035 0.000 0.254 257 K C -0.728 175.988 176.600 0.194 0.000 0.950 257 K CA -0.728 55.649 56.287 0.150 0.000 0.849 257 K CB 2.226 34.787 32.500 0.102 0.000 1.100 257 K HN 0.658 nan 8.250 nan 0.000 0.434 258 A N 0.628 123.476 122.820 0.048 0.000 2.350 258 A HA 0.310 4.609 4.320 -0.035 0.000 0.324 258 A C 0.567 177.998 177.584 -0.255 0.000 1.118 258 A CA -0.667 51.280 52.037 -0.150 0.000 0.783 258 A CB 1.107 19.867 19.000 -0.400 0.000 1.236 258 A HN 0.769 nan 8.150 nan 0.000 0.457 259 S N 0.651 116.119 115.700 -0.387 0.000 2.593 259 S HA 0.315 4.764 4.470 -0.035 0.000 0.217 259 S C 0.119 174.764 174.600 0.076 0.000 0.966 259 S CA 0.242 58.229 58.200 -0.355 0.000 0.914 259 S CB -0.747 61.864 63.200 -0.982 0.000 0.776 259 S HN 1.160 nan 8.310 nan 0.000 0.523 260 F N 0.656 120.586 119.950 -0.033 0.000 2.603 260 F HA 0.872 5.378 4.527 -0.035 0.000 0.317 260 F C -0.669 175.069 175.800 -0.103 0.000 1.066 260 F CA -1.584 56.396 58.000 -0.034 0.000 0.941 260 F CB 1.194 40.089 39.000 -0.175 0.000 1.291 260 F HN 0.050 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.179 120.400 -0.369 0.000 2.780 261 K HA 0.000 4.299 4.320 -0.035 0.000 0.191 261 K CA 0.000 55.966 56.287 -0.535 0.000 0.838 261 K CB 0.000 31.861 32.500 -1.064 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543