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 2hd6_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN 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 NRQIKASF 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 0.000 175.372 175.328 0.073 0.000 0.993 3 H CA 0.000 56.067 56.048 0.032 0.000 1.023 3 H CB 0.000 29.764 29.762 0.004 0.000 1.292 4 H N 2.678 121.640 119.070 -0.181 0.000 2.551 4 H HA 0.076 4.605 4.556 -0.045 0.000 0.358 4 H C 0.221 175.412 175.328 -0.229 0.000 1.151 4 H CA -0.075 55.878 56.048 -0.158 0.000 1.374 4 H CB 0.736 30.387 29.762 -0.185 0.000 1.473 4 H HN 0.665 nan 8.280 nan 0.000 0.574 5 W N 3.858 124.856 121.300 -0.504 0.000 2.148 5 W HA 0.418 5.054 4.660 -0.039 0.000 0.347 5 W C -0.734 175.722 176.519 -0.104 0.000 1.288 5 W CA -0.030 57.140 57.345 -0.293 0.000 1.252 5 W CB -0.114 29.043 29.460 -0.506 0.000 1.156 5 W HN 0.666 nan 8.180 nan 0.000 0.580 6 G N 1.550 110.459 108.800 0.182 0.000 2.694 6 G HA2 0.391 4.305 3.960 -0.077 0.000 0.246 6 G HA3 0.391 4.305 3.960 -0.077 0.000 0.246 6 G C -1.770 173.104 174.900 -0.043 0.000 1.205 6 G CA -0.714 44.322 45.100 -0.107 0.000 0.891 6 G HN 0.465 nan 8.290 nan 0.000 0.515 7 Y N 0.820 121.104 120.300 -0.027 0.000 2.707 7 Y HA 0.470 4.967 4.550 -0.090 0.000 0.249 7 Y C 1.423 177.268 175.900 -0.090 0.000 1.166 7 Y CA -0.227 57.860 58.100 -0.023 0.000 1.184 7 Y CB 1.037 39.464 38.460 -0.056 0.000 1.240 7 Y HN 0.641 nan 8.280 nan 0.000 0.547 8 G N 0.135 108.942 108.800 0.011 0.000 2.557 8 G HA2 0.128 4.042 3.960 -0.077 0.000 0.292 8 G HA3 0.128 4.042 3.960 -0.077 0.000 0.292 8 G C 0.784 175.686 174.900 0.003 0.000 1.237 8 G CA -0.472 44.639 45.100 0.018 0.000 0.978 8 G HN 0.206 nan 8.290 nan 0.000 0.498 9 K N -1.316 119.073 120.400 -0.019 0.000 2.148 9 K HA -0.093 4.180 4.320 -0.077 0.000 0.204 9 K C 1.702 178.188 176.600 -0.191 0.000 1.050 9 K CA 1.317 57.528 56.287 -0.127 0.000 0.942 9 K CB -0.071 32.288 32.500 -0.234 0.000 0.724 9 K HN 0.642 nan 8.250 nan 0.000 0.446 10 H N -1.011 118.059 119.070 -0.000 0.000 2.551 10 H HA 0.087 4.595 4.556 -0.079 0.000 0.271 10 H C 0.360 175.402 175.328 -0.477 0.000 0.984 10 H CA 0.588 56.524 56.048 -0.187 0.000 1.164 10 H CB 0.441 30.191 29.762 -0.020 0.000 1.437 10 H HN 0.358 nan 8.280 nan 0.000 0.550 11 N N -0.594 118.017 118.700 -0.149 0.000 2.081 11 N HA 0.088 4.782 4.740 -0.077 0.000 0.230 11 N C 0.713 176.319 175.510 0.159 0.000 1.351 11 N CA 0.239 53.235 53.050 -0.090 0.000 0.840 11 N CB -0.070 38.280 38.487 -0.228 0.000 1.189 11 N HN 0.154 nan 8.380 nan 0.000 0.503 12 G N 1.500 110.358 108.800 0.096 0.000 2.570 12 G HA2 0.285 4.199 3.960 -0.077 0.000 0.276 12 G HA3 0.285 4.199 3.960 -0.077 0.000 0.276 12 G C -1.453 173.049 174.900 -0.664 0.000 1.346 12 G CA -0.985 44.049 45.100 -0.110 0.000 1.034 12 G HN -0.070 nan 8.290 nan 0.000 0.512 13 P HA -0.145 nan 4.420 nan 0.000 0.218 13 P C 1.501 178.302 177.300 -0.832 0.000 1.152 13 P CA 1.242 63.267 63.100 -1.791 0.000 0.857 13 P CB 0.219 31.245 31.700 -1.122 0.000 0.787 14 E N -2.109 117.816 120.200 -0.458 0.000 2.478 14 E HA -0.125 4.179 4.350 -0.077 0.000 0.198 14 E C 1.519 178.016 176.600 -0.172 0.000 1.046 14 E CA 0.846 57.086 56.400 -0.266 0.000 0.870 14 E CB -0.595 28.937 29.700 -0.281 0.000 0.818 14 E HN 0.555 nan 8.360 nan 0.000 0.527 15 H N -1.935 117.102 119.070 -0.055 0.000 2.639 15 H HA 0.017 4.528 4.556 -0.075 0.000 0.267 15 H C 1.307 176.732 175.328 0.161 0.000 0.958 15 H CA -0.007 56.084 56.048 0.072 0.000 1.221 15 H CB 0.161 29.998 29.762 0.125 0.000 1.446 15 H HN 0.194 nan 8.280 nan 0.000 0.512 16 W N 2.059 123.440 121.300 0.136 0.000 2.308 16 W HA -0.194 4.421 4.660 -0.076 0.000 0.301 16 W C 2.482 179.070 176.519 0.114 0.000 1.220 16 W CA 1.573 58.987 57.345 0.115 0.000 1.240 16 W CB -1.386 28.078 29.460 0.006 0.000 1.142 16 W HN 0.582 nan 8.180 nan 0.000 0.521 17 H N -0.689 118.554 119.070 0.288 0.000 2.457 17 H HA -0.065 4.446 4.556 -0.076 0.000 0.297 17 H C 1.869 177.262 175.328 0.110 0.000 1.092 17 H CA 1.967 58.118 56.048 0.172 0.000 1.309 17 H CB -0.679 29.137 29.762 0.089 0.000 1.382 17 H HN 0.051 nan 8.280 nan 0.000 0.535 18 K N 0.001 120.074 120.400 -0.545 0.000 2.026 18 K HA -0.125 4.149 4.320 -0.077 0.000 0.208 18 K C 1.406 177.883 176.600 -0.204 0.000 1.048 18 K CA 1.655 57.728 56.287 -0.357 0.000 0.929 18 K CB 0.047 32.370 32.500 -0.296 0.000 0.713 18 K HN 0.321 nan 8.250 nan 0.000 0.439 19 D N -0.878 119.378 120.400 -0.241 0.000 2.271 19 D HA 0.019 4.613 4.640 -0.077 0.000 0.206 19 D C -0.306 175.476 176.300 -0.864 0.000 0.967 19 D CA 0.761 54.422 54.000 -0.565 0.000 0.867 19 D CB 0.362 40.710 40.800 -0.753 0.000 0.960 19 D HN 0.014 nan 8.370 nan 0.000 0.509 20 F N -0.455 119.466 119.950 -0.049 0.000 2.564 20 F HA 0.325 4.805 4.527 -0.079 0.000 0.361 20 F C -1.812 174.001 175.800 0.023 0.000 1.161 20 F CA -2.106 55.866 58.000 -0.047 0.000 1.198 20 F CB 1.910 40.835 39.000 -0.125 0.000 1.424 20 F HN -0.222 nan 8.300 nan 0.000 0.517 21 P HA -0.218 nan 4.420 nan 0.000 0.218 21 P C 2.024 179.404 177.300 0.133 0.000 1.146 21 P CA 1.318 64.497 63.100 0.131 0.000 0.813 21 P CB 0.349 32.092 31.700 0.072 0.000 0.778 22 I N -1.251 119.396 120.570 0.128 0.000 3.010 22 I HA -0.211 3.913 4.170 -0.077 0.000 0.271 22 I C 1.736 177.918 176.117 0.109 0.000 1.293 22 I CA 0.584 61.944 61.300 0.100 0.000 1.452 22 I CB -0.166 37.883 38.000 0.083 0.000 1.082 22 I HN -0.092 nan 8.210 nan 0.000 0.484 23 A N 0.524 123.438 122.820 0.157 0.000 2.024 23 A HA -0.193 4.081 4.320 -0.077 0.000 0.220 23 A C 1.954 179.603 177.584 0.109 0.000 1.164 23 A CA 1.349 53.486 52.037 0.166 0.000 0.643 23 A CB -0.293 18.868 19.000 0.268 0.000 0.806 23 A HN 0.473 nan 8.150 nan 0.000 0.451 24 K N 0.079 120.530 120.400 0.086 0.000 2.570 24 K HA 0.246 4.519 4.320 -0.077 0.000 0.210 24 K C 0.900 177.521 176.600 0.036 0.000 1.048 24 K CA 0.043 56.350 56.287 0.033 0.000 1.167 24 K CB 0.487 32.984 32.500 -0.006 0.000 0.892 24 K HN 0.394 nan 8.250 nan 0.000 0.480 25 G N 0.887 109.719 108.800 0.054 0.000 2.631 25 G HA2 -0.059 3.855 3.960 -0.077 0.000 0.271 25 G HA3 -0.059 3.855 3.960 -0.077 0.000 0.271 25 G C 0.556 175.484 174.900 0.046 0.000 1.302 25 G CA -0.319 44.812 45.100 0.051 0.000 1.002 25 G HN 0.118 nan 8.290 nan 0.000 0.519 26 E N -0.561 119.669 120.200 0.049 0.000 2.442 26 E HA -0.009 4.295 4.350 -0.077 0.000 0.195 26 E C 1.250 177.893 176.600 0.072 0.000 1.030 26 E CA 0.357 56.787 56.400 0.050 0.000 0.869 26 E CB 0.274 30.001 29.700 0.044 0.000 0.857 26 E HN 0.644 nan 8.360 nan 0.000 0.505 27 R N 0.494 121.049 120.500 0.092 0.000 2.638 27 R HA 0.286 4.579 4.340 -0.077 0.000 0.269 27 R C -0.148 176.251 176.300 0.164 0.000 1.393 27 R CA -0.412 55.771 56.100 0.138 0.000 1.531 27 R CB 0.374 30.759 30.300 0.142 0.000 1.327 27 R HN -0.233 nan 8.270 nan 0.000 0.709 28 Q N 0.914 120.795 119.800 0.134 0.000 2.260 28 Q HA 0.415 4.709 4.340 -0.077 0.000 0.242 28 Q C -0.433 175.655 176.000 0.147 0.000 0.932 28 Q CA -0.169 55.713 55.803 0.131 0.000 0.891 28 Q CB 2.161 30.950 28.738 0.086 0.000 1.222 28 Q HN 0.367 nan 8.270 nan 0.000 0.453 29 S N 2.094 117.874 115.700 0.134 0.000 2.600 29 S HA 0.655 5.078 4.470 -0.077 0.000 0.300 29 S C -2.343 172.219 174.600 -0.064 0.000 1.087 29 S CA -1.121 57.091 58.200 0.021 0.000 0.965 29 S CB 2.096 65.301 63.200 0.008 0.000 1.089 29 S HN 0.451 nan 8.310 nan 0.000 0.496 30 P HA 0.518 nan 4.420 nan 0.000 0.293 30 P C -0.984 176.120 177.300 -0.327 0.000 1.304 30 P CA -0.434 62.289 63.100 -0.628 0.000 0.767 30 P CB 0.621 31.768 31.700 -0.923 0.000 1.247 31 V N -4.369 115.348 119.914 -0.328 0.000 3.159 31 V HA 0.554 4.628 4.120 -0.077 0.000 0.308 31 V C -0.871 175.144 176.094 -0.131 0.000 1.190 31 V CA -1.091 61.079 62.300 -0.215 0.000 1.037 31 V CB 1.461 33.066 31.823 -0.364 0.000 1.060 31 V HN 0.444 nan 8.190 nan 0.000 0.437 32 D N 0.868 121.193 120.400 -0.126 0.000 2.304 32 D HA 0.435 5.028 4.640 -0.077 0.000 0.250 32 D C -0.382 175.819 176.300 -0.165 0.000 1.107 32 D CA -0.136 53.802 54.000 -0.102 0.000 0.885 32 D CB 1.020 41.765 40.800 -0.091 0.000 1.192 32 D HN 0.657 nan 8.370 nan 0.000 0.436 33 I N 3.361 123.813 120.570 -0.197 0.000 2.307 33 I HA 0.106 4.230 4.170 -0.077 0.000 0.287 33 I C -0.039 175.855 176.117 -0.371 0.000 1.054 33 I CA -0.593 60.489 61.300 -0.364 0.000 1.218 33 I CB 0.881 38.521 38.000 -0.600 0.000 1.398 33 I HN 0.359 nan 8.210 nan 0.000 0.475 34 D N 5.321 125.563 120.400 -0.263 0.000 2.374 34 D HA 0.000 4.594 4.640 -0.077 0.000 0.240 34 D C 1.532 177.707 176.300 -0.208 0.000 1.229 34 D CA -0.121 53.774 54.000 -0.175 0.000 0.895 34 D CB 1.109 41.858 40.800 -0.084 0.000 1.046 34 D HN 0.653 nan 8.370 nan 0.000 0.498 35 T N 1.408 115.801 114.554 -0.270 0.000 2.849 35 T HA -0.217 4.087 4.350 -0.077 0.000 0.270 35 T C 1.509 176.125 174.700 -0.139 0.000 1.066 35 T CA 1.082 63.065 62.100 -0.196 0.000 1.130 35 T CB -0.268 68.512 68.868 -0.146 0.000 0.864 35 T HN 0.470 nan 8.240 nan 0.000 0.481 36 H N 0.738 119.826 119.070 0.029 0.000 2.470 36 H HA 0.127 4.637 4.556 -0.077 0.000 0.289 36 H C 2.244 177.583 175.328 0.019 0.000 1.033 36 H CA 1.591 57.660 56.048 0.035 0.000 1.331 36 H CB -0.298 29.476 29.762 0.020 0.000 1.414 36 H HN 0.448 nan 8.280 nan 0.000 0.545 37 T N 0.521 115.129 114.554 0.090 0.000 3.054 37 T HA 0.207 4.510 4.350 -0.077 0.000 0.259 37 T C 1.123 175.840 174.700 0.028 0.000 1.092 37 T CA 0.324 62.451 62.100 0.047 0.000 1.121 37 T CB -0.067 68.810 68.868 0.015 0.000 0.912 37 T HN 0.315 nan 8.240 nan 0.000 0.489 38 A N 2.053 124.883 122.820 0.017 0.000 2.511 38 A HA 0.375 4.649 4.320 -0.077 0.000 0.242 38 A C 0.292 177.906 177.584 0.050 0.000 1.069 38 A CA 0.049 52.112 52.037 0.044 0.000 0.763 38 A CB 0.088 19.145 19.000 0.094 0.000 1.001 38 A HN 0.326 nan 8.150 nan 0.000 0.498 39 K N 2.171 122.593 120.400 0.036 0.000 2.221 39 K HA 0.360 4.634 4.320 -0.077 0.000 0.258 39 K C -0.921 175.668 176.600 -0.019 0.000 0.944 39 K CA -0.631 55.667 56.287 0.019 0.000 0.823 39 K CB 0.952 33.461 32.500 0.015 0.000 1.113 39 K HN 0.714 nan 8.250 nan 0.000 0.431 40 Y N 2.970 123.191 120.300 -0.131 0.000 2.620 40 Y HA -0.007 4.497 4.550 -0.077 0.000 0.330 40 Y C -0.402 175.436 175.900 -0.102 0.000 1.186 40 Y CA 0.293 58.284 58.100 -0.181 0.000 1.467 40 Y CB 0.673 39.032 38.460 -0.170 0.000 1.262 40 Y HN 0.547 nan 8.280 nan 0.000 0.550 41 D N 9.037 128.918 120.400 -0.865 0.000 2.460 41 D HA 0.236 4.829 4.640 -0.077 0.000 0.232 41 D C -1.976 173.770 176.300 -0.924 0.000 1.079 41 D CA -2.559 51.038 54.000 -0.673 0.000 0.864 41 D CB 1.563 42.182 40.800 -0.301 0.000 1.048 41 D HN 0.399 nan 8.370 nan 0.000 0.523 42 P HA -0.092 nan 4.420 nan 0.000 0.230 42 P C 0.965 178.157 177.300 -0.181 0.000 1.158 42 P CA 0.456 63.301 63.100 -0.424 0.000 0.769 42 P CB 0.241 31.877 31.700 -0.107 0.000 0.807 43 S N -0.946 114.651 115.700 -0.173 0.000 2.561 43 S HA 0.027 4.451 4.470 -0.077 0.000 0.225 43 S C 0.967 175.530 174.600 -0.061 0.000 0.977 43 S CA -0.186 57.964 58.200 -0.084 0.000 0.926 43 S CB -1.106 62.054 63.200 -0.065 0.000 0.769 43 S HN 0.054 nan 8.310 nan 0.000 0.533 44 L N 2.342 123.513 121.223 -0.087 0.000 2.410 44 L HA 0.277 4.570 4.340 -0.077 0.000 0.273 44 L C 0.346 177.224 176.870 0.014 0.000 1.152 44 L CA -0.247 54.584 54.840 -0.016 0.000 0.855 44 L CB 0.576 42.633 42.059 -0.003 0.000 1.129 44 L HN 0.171 nan 8.230 nan 0.000 0.463 45 K N 3.768 124.187 120.400 0.031 0.000 2.090 45 K HA 0.392 4.666 4.320 -0.077 0.000 0.250 45 K C -2.348 174.284 176.600 0.052 0.000 1.004 45 K CA -1.789 54.514 56.287 0.028 0.000 0.919 45 K CB 0.151 32.656 32.500 0.008 0.000 1.045 45 K HN 0.272 nan 8.250 nan 0.000 0.471 46 P HA -0.074 nan 4.420 nan 0.000 0.265 46 P C -0.893 176.424 177.300 0.028 0.000 1.193 46 P CA -0.215 62.912 63.100 0.045 0.000 0.765 46 P CB 0.323 32.033 31.700 0.017 0.000 0.823 47 L N 3.357 124.613 121.223 0.055 0.000 2.380 47 L HA 0.378 4.672 4.340 -0.077 0.000 0.273 47 L C 0.126 176.945 176.870 -0.084 0.000 1.138 47 L CA 0.498 55.313 54.840 -0.041 0.000 0.832 47 L CB 0.586 42.613 42.059 -0.053 0.000 1.124 47 L HN 0.242 nan 8.230 nan 0.000 0.454 48 S N 4.319 119.938 115.700 -0.134 0.000 2.596 48 S HA 0.655 5.079 4.470 -0.077 0.000 0.318 48 S C -1.140 173.332 174.600 -0.213 0.000 1.097 48 S CA -0.649 57.466 58.200 -0.141 0.000 1.080 48 S CB 0.773 63.911 63.200 -0.104 0.000 0.991 48 S HN 0.429 nan 8.310 nan 0.000 0.471 49 V N 5.129 124.885 119.914 -0.262 0.000 2.313 49 V HA 0.462 4.536 4.120 -0.077 0.000 0.278 49 V C -0.237 175.620 176.094 -0.395 0.000 1.017 49 V CA -0.596 61.439 62.300 -0.442 0.000 0.823 49 V CB 1.308 32.793 31.823 -0.563 0.000 1.010 49 V HN 0.879 nan 8.190 nan 0.000 0.443 50 S N 4.725 120.254 115.700 -0.285 0.000 2.516 50 S HA 0.451 4.875 4.470 -0.077 0.000 0.268 50 S C 0.117 174.769 174.600 0.086 0.000 1.251 50 S CA -0.445 57.691 58.200 -0.106 0.000 1.153 50 S CB 0.073 63.245 63.200 -0.046 0.000 1.009 50 S HN 0.742 nan 8.310 nan 0.000 0.479 51 Y N 1.232 121.511 120.300 -0.035 0.000 2.507 51 Y HA 0.013 4.519 4.550 -0.074 0.000 0.254 51 Y C 2.018 177.910 175.900 -0.014 0.000 1.171 51 Y CA -0.635 57.445 58.100 -0.033 0.000 1.238 51 Y CB 0.328 38.764 38.460 -0.041 0.000 1.148 51 Y HN 0.587 nan 8.280 nan 0.000 0.525 52 D N 0.158 120.635 120.400 0.128 0.000 2.182 52 D HA -0.211 4.383 4.640 -0.077 0.000 0.201 52 D C 1.081 177.422 176.300 0.068 0.000 0.986 52 D CA 1.286 55.330 54.000 0.073 0.000 0.847 52 D CB -0.058 40.764 40.800 0.037 0.000 0.942 52 D HN 0.295 nan 8.370 nan 0.000 0.467 53 Q N 0.305 120.150 119.800 0.075 0.000 2.220 53 Q HA 0.374 4.668 4.340 -0.077 0.000 0.205 53 Q C 0.253 176.305 176.000 0.087 0.000 0.865 53 Q CA -0.180 55.663 55.803 0.067 0.000 0.960 53 Q CB 0.670 29.439 28.738 0.052 0.000 1.097 53 Q HN 0.371 nan 8.270 nan 0.000 0.493 54 A N 1.824 124.705 122.820 0.102 0.000 2.531 54 A HA 0.252 4.526 4.320 -0.077 0.000 0.236 54 A C 0.478 178.206 177.584 0.239 0.000 1.062 54 A CA 0.432 52.550 52.037 0.136 0.000 0.760 54 A CB 0.043 19.073 19.000 0.049 0.000 0.995 54 A HN 0.235 nan 8.150 nan 0.000 0.501 55 T N 0.327 115.086 114.554 0.340 0.000 3.009 55 T HA 0.546 4.850 4.350 -0.077 0.000 0.346 55 T C -0.067 174.746 174.700 0.189 0.000 1.092 55 T CA 0.019 62.255 62.100 0.226 0.000 1.080 55 T CB 0.226 69.173 68.868 0.132 0.000 1.037 55 T HN 1.200 nan 8.240 nan 0.000 0.487 56 S N 3.469 119.139 115.700 -0.050 0.000 2.593 56 S HA 0.558 4.982 4.470 -0.077 0.000 0.269 56 S C 0.747 175.212 174.600 -0.225 0.000 1.334 56 S CA -0.867 57.008 58.200 -0.543 0.000 1.015 56 S CB 0.818 63.675 63.200 -0.572 0.000 0.912 56 S HN 0.699 nan 8.310 nan 0.000 0.541 57 L N 0.010 121.106 121.223 -0.212 0.000 2.713 57 L HA 0.491 4.785 4.340 -0.077 0.000 0.223 57 L C 1.100 177.947 176.870 -0.039 0.000 1.040 57 L CA -0.099 54.690 54.840 -0.084 0.000 0.894 57 L CB 0.210 42.240 42.059 -0.048 0.000 1.361 57 L HN 0.720 nan 8.230 nan 0.000 0.490 58 R N 0.034 120.502 120.500 -0.052 0.000 2.734 58 R HA 0.580 4.874 4.340 -0.077 0.000 0.271 58 R C -2.079 174.177 176.300 -0.073 0.000 1.021 58 R CA -0.592 55.499 56.100 -0.016 0.000 0.893 58 R CB 2.913 33.191 30.300 -0.038 0.000 1.244 58 R HN -0.008 nan 8.270 nan 0.000 0.464 59 I N 3.074 123.572 120.570 -0.119 0.000 2.545 59 I HA 0.487 4.610 4.170 -0.077 0.000 0.292 59 I C -1.803 174.219 176.117 -0.158 0.000 1.040 59 I CA -1.076 60.074 61.300 -0.251 0.000 1.068 59 I CB 1.840 39.490 38.000 -0.583 0.000 1.251 59 I HN 0.588 nan 8.210 nan 0.000 0.424 60 L N 7.824 128.989 121.223 -0.097 0.000 2.431 60 L HA 0.544 4.838 4.340 -0.077 0.000 0.266 60 L C -1.412 175.468 176.870 0.016 0.000 0.978 60 L CA -0.312 54.499 54.840 -0.049 0.000 0.822 60 L CB 1.860 43.896 42.059 -0.040 0.000 1.310 60 L HN 0.609 nan 8.230 nan 0.000 0.409 61 N N 2.605 121.306 118.700 0.002 0.000 2.462 61 N HA 0.168 4.861 4.740 -0.077 0.000 0.242 61 N C -0.312 175.205 175.510 0.011 0.000 1.010 61 N CA -0.254 52.820 53.050 0.041 0.000 0.939 61 N CB 0.702 39.190 38.487 0.001 0.000 1.127 61 N HN 0.799 nan 8.380 nan 0.000 0.509 62 N N 2.921 121.643 118.700 0.035 0.000 2.314 62 N HA 0.148 4.842 4.740 -0.077 0.000 0.200 62 N C 1.056 176.480 175.510 -0.143 0.000 1.135 62 N CA 0.298 53.361 53.050 0.022 0.000 0.835 62 N CB 0.072 38.637 38.487 0.131 0.000 0.989 62 N HN 0.632 nan 8.380 nan 0.000 0.478 63 G N -0.332 108.346 108.800 -0.204 0.000 2.176 63 G HA2 -0.306 3.608 3.960 -0.077 0.000 0.253 63 G HA3 -0.306 3.608 3.960 -0.077 0.000 0.253 63 G C 0.581 175.100 174.900 -0.635 0.000 0.979 63 G CA 0.622 45.469 45.100 -0.421 0.000 0.641 63 G HN 0.586 nan 8.290 nan 0.000 0.530 64 H N -0.870 118.311 119.070 0.185 0.000 3.067 64 H HA 0.640 5.179 4.556 -0.028 0.000 0.241 64 H C 1.205 176.688 175.328 0.258 0.000 0.961 64 H CA 1.192 57.423 56.048 0.305 0.000 1.123 64 H CB 0.825 30.748 29.762 0.268 0.000 1.448 64 H HN 1.215 nan 8.280 nan 0.000 0.457 65 A N 0.949 123.896 122.820 0.211 0.000 2.457 65 A HA 0.467 4.741 4.320 -0.077 0.000 0.305 65 A C -1.924 175.779 177.584 0.199 0.000 1.110 65 A CA -0.704 51.418 52.037 0.141 0.000 0.616 65 A CB 0.315 19.310 19.000 -0.008 0.000 1.371 65 A HN 0.113 nan 8.150 nan 0.000 0.525 66 F N 0.193 120.248 119.950 0.174 0.000 2.507 66 F HA 0.757 5.225 4.527 -0.098 0.000 0.325 66 F C -0.608 175.204 175.800 0.020 0.000 1.116 66 F CA -0.933 57.083 58.000 0.026 0.000 0.930 66 F CB 1.210 40.157 39.000 -0.088 0.000 1.146 66 F HN 0.477 nan 8.300 nan 0.000 0.447 67 N N 2.416 121.167 118.700 0.086 0.000 2.408 67 N HA 0.525 5.218 4.740 -0.077 0.000 0.280 67 N C -1.550 173.868 175.510 -0.153 0.000 1.002 67 N CA -0.962 52.064 53.050 -0.041 0.000 0.907 67 N CB 2.503 40.964 38.487 -0.045 0.000 1.161 67 N HN 0.449 nan 8.380 nan 0.000 0.488 68 V N 2.720 122.382 119.914 -0.419 0.000 2.348 68 V HA 0.143 4.216 4.120 -0.077 0.000 0.270 68 V C -0.034 175.811 176.094 -0.414 0.000 1.037 68 V CA -0.388 61.554 62.300 -0.597 0.000 0.872 68 V CB 0.555 31.632 31.823 -1.244 0.000 1.002 68 V HN 0.659 nan 8.190 nan 0.000 0.464 69 E N 4.371 124.403 120.200 -0.279 0.000 2.242 69 E HA 0.616 4.920 4.350 -0.077 0.000 0.275 69 E C -1.261 175.189 176.600 -0.250 0.000 1.002 69 E CA -0.376 55.951 56.400 -0.122 0.000 0.841 69 E CB 1.576 31.229 29.700 -0.077 0.000 1.109 69 E HN 0.479 nan 8.360 nan 0.000 0.394 70 F N 0.475 120.423 119.950 -0.003 0.000 2.556 70 F HA 0.181 4.663 4.527 -0.076 0.000 0.327 70 F C 0.340 176.168 175.800 0.046 0.000 1.059 70 F CA -1.051 56.968 58.000 0.031 0.000 0.953 70 F CB 1.256 40.271 39.000 0.025 0.000 1.227 70 F HN 0.302 nan 8.300 nan 0.000 0.478 71 D N 1.825 122.360 120.400 0.225 0.000 2.336 71 D HA 0.062 4.656 4.640 -0.077 0.000 0.249 71 D C -0.297 176.124 176.300 0.201 0.000 1.213 71 D CA 0.001 54.099 54.000 0.164 0.000 0.870 71 D CB 0.639 41.509 40.800 0.116 0.000 1.076 71 D HN 0.598 nan 8.370 nan 0.000 0.483 72 D N 1.117 121.654 120.400 0.228 0.000 2.643 72 D HA -0.046 4.548 4.640 -0.077 0.000 0.244 72 D C 0.965 177.445 176.300 0.301 0.000 1.257 72 D CA -0.317 53.852 54.000 0.281 0.000 0.831 72 D CB -0.125 40.957 40.800 0.470 0.000 1.043 72 D HN 0.167 nan 8.370 nan 0.000 0.488 73 S N -1.267 114.553 115.700 0.200 0.000 2.527 73 S HA 0.042 4.466 4.470 -0.077 0.000 0.222 73 S C 0.745 175.430 174.600 0.142 0.000 0.985 73 S CA 0.001 58.304 58.200 0.171 0.000 0.921 73 S CB -0.029 63.240 63.200 0.114 0.000 0.772 73 S HN 0.280 nan 8.310 nan 0.000 0.529 74 Q N 0.355 120.227 119.800 0.120 0.000 2.528 74 Q HA 0.349 4.643 4.340 -0.077 0.000 0.289 74 Q C -1.753 174.277 176.000 0.049 0.000 1.091 74 Q CA -0.905 54.945 55.803 0.079 0.000 0.797 74 Q CB 1.200 29.975 28.738 0.062 0.000 1.466 74 Q HN 0.110 nan 8.270 nan 0.000 0.436 75 D N 1.738 122.152 120.400 0.023 0.000 2.489 75 D HA 0.084 4.677 4.640 -0.077 0.000 0.237 75 D C -1.069 175.232 176.300 0.002 0.000 1.212 75 D CA 0.582 54.576 54.000 -0.010 0.000 1.058 75 D CB -0.144 40.647 40.800 -0.015 0.000 1.098 75 D HN 0.217 nan 8.370 nan 0.000 0.509 76 K N 0.928 121.332 120.400 0.006 0.000 2.482 76 K HA 0.703 4.977 4.320 -0.077 0.000 0.257 76 K C -0.699 175.916 176.600 0.024 0.000 0.969 76 K CA -1.270 55.033 56.287 0.028 0.000 0.842 76 K CB 1.945 34.476 32.500 0.052 0.000 1.359 76 K HN 0.123 nan 8.250 nan 0.000 0.441 77 A N 0.417 123.274 122.820 0.062 0.000 1.786 77 A HA -0.089 4.185 4.320 -0.077 0.000 0.237 77 A C -0.176 177.495 177.584 0.146 0.000 1.309 77 A CA 0.650 52.760 52.037 0.122 0.000 0.713 77 A CB -1.850 17.079 19.000 -0.118 0.000 1.194 77 A HN 0.698 nan 8.150 nan 0.000 0.252 78 V N 0.639 120.651 119.914 0.163 0.000 2.914 78 V HA 0.940 5.014 4.120 -0.077 0.000 0.314 78 V C -0.274 175.838 176.094 0.029 0.000 1.084 78 V CA -1.031 61.321 62.300 0.087 0.000 0.963 78 V CB 2.056 33.871 31.823 -0.013 0.000 1.025 78 V HN 1.610 nan 8.190 nan 0.000 0.432 79 L N 3.818 125.005 121.223 -0.061 0.000 2.341 79 L HA 0.890 5.184 4.340 -0.077 0.000 0.278 79 L C -0.299 176.467 176.870 -0.174 0.000 1.005 79 L CA 0.032 54.717 54.840 -0.257 0.000 0.818 79 L CB 1.362 43.025 42.059 -0.660 0.000 1.259 79 L HN 1.115 nan 8.230 nan 0.000 0.418 80 K N 3.111 123.405 120.400 -0.176 0.000 2.507 80 K HA 0.923 5.197 4.320 -0.077 0.000 0.284 80 K C -0.195 176.326 176.600 -0.132 0.000 1.038 80 K CA -0.556 55.665 56.287 -0.110 0.000 0.903 80 K CB 0.931 33.397 32.500 -0.056 0.000 1.531 80 K HN 1.025 nan 8.250 nan 0.000 0.430 81 G N -0.538 108.209 108.800 -0.088 0.000 2.693 81 G HA2 0.191 4.105 3.960 -0.077 0.000 0.226 81 G HA3 0.191 4.105 3.960 -0.077 0.000 0.226 81 G C 0.582 175.427 174.900 -0.092 0.000 1.354 81 G CA 0.380 45.438 45.100 -0.071 0.000 0.873 81 G HN 1.879 nan 8.290 nan 0.000 0.562 82 G N -0.850 107.931 108.800 -0.031 0.000 2.583 82 G HA2 -0.050 3.863 3.960 -0.077 0.000 0.292 82 G HA3 -0.050 3.863 3.960 -0.077 0.000 0.292 82 G C -0.360 174.544 174.900 0.005 0.000 1.203 82 G CA 1.634 46.746 45.100 0.021 0.000 0.987 82 G HN 1.590 nan 8.290 nan 0.000 0.554 83 P HA 0.236 nan 4.420 nan 0.000 0.255 83 P C 0.743 178.004 177.300 -0.065 0.000 1.248 83 P CA 0.279 63.365 63.100 -0.023 0.000 0.807 83 P CB 0.029 31.727 31.700 -0.003 0.000 1.150 84 L N 0.795 121.946 121.223 -0.120 0.000 2.371 84 L HA 0.337 4.631 4.340 -0.077 0.000 0.272 84 L C 0.468 177.348 176.870 0.017 0.000 1.124 84 L CA -0.388 54.393 54.840 -0.098 0.000 0.816 84 L CB 0.243 42.154 42.059 -0.246 0.000 1.129 84 L HN -0.158 nan 8.230 nan 0.000 0.448 85 D N 1.956 122.418 120.400 0.104 0.000 2.414 85 D HA 0.591 5.185 4.640 -0.077 0.000 0.232 85 D C 0.198 176.548 176.300 0.084 0.000 1.070 85 D CA 0.567 54.608 54.000 0.069 0.000 0.839 85 D CB 1.259 42.088 40.800 0.048 0.000 1.079 85 D HN 0.764 nan 8.370 nan 0.000 0.521 86 G N 2.432 111.250 108.800 0.031 0.000 2.548 86 G HA2 -0.063 3.851 3.960 -0.077 0.000 0.208 86 G HA3 -0.063 3.851 3.960 -0.077 0.000 0.208 86 G C -0.577 174.330 174.900 0.011 0.000 1.308 86 G CA -0.344 44.741 45.100 -0.024 0.000 0.924 86 G HN 0.630 nan 8.290 nan 0.000 0.540 87 T N 0.663 115.165 114.554 -0.087 0.000 2.797 87 T HA 0.636 4.940 4.350 -0.077 0.000 0.279 87 T C -0.974 173.614 174.700 -0.186 0.000 0.991 87 T CA -0.011 62.047 62.100 -0.069 0.000 0.979 87 T CB 1.257 70.057 68.868 -0.113 0.000 0.943 87 T HN 0.488 nan 8.240 nan 0.000 0.444 88 Y N 1.508 121.690 120.300 -0.197 0.000 2.352 88 Y HA 0.533 5.036 4.550 -0.078 0.000 0.339 88 Y C 0.601 176.362 175.900 -0.232 0.000 0.992 88 Y CA -1.086 56.887 58.100 -0.212 0.000 1.100 88 Y CB 1.576 39.936 38.460 -0.166 0.000 1.192 88 Y HN 0.368 nan 8.280 nan 0.000 0.458 89 R N 3.310 123.590 120.500 -0.366 0.000 2.346 89 R HA 0.430 4.724 4.340 -0.077 0.000 0.311 89 R C -1.270 174.889 176.300 -0.234 0.000 0.983 89 R CA -1.039 54.818 56.100 -0.405 0.000 0.880 89 R CB 0.887 30.671 30.300 -0.861 0.000 1.100 89 R HN 0.705 nan 8.270 nan 0.000 0.453 90 L N 5.711 126.884 121.223 -0.083 0.000 2.462 90 L HA 0.115 4.409 4.340 -0.077 0.000 0.272 90 L C 0.381 177.177 176.870 -0.123 0.000 1.166 90 L CA 0.858 55.511 54.840 -0.310 0.000 0.880 90 L CB 0.723 42.446 42.059 -0.560 0.000 1.142 90 L HN 0.880 nan 8.230 nan 0.000 0.473 91 I N 2.441 123.013 120.570 0.003 0.000 4.244 91 I HA 0.198 4.322 4.170 -0.077 0.000 0.318 91 I C -0.415 175.819 176.117 0.196 0.000 1.282 91 I CA 0.047 61.468 61.300 0.203 0.000 1.276 91 I CB 0.237 38.441 38.000 0.340 0.000 1.183 91 I HN 0.906 nan 8.210 nan 0.000 0.431 92 Q N 0.501 120.385 119.800 0.139 0.000 2.776 92 Q HA 0.367 4.661 4.340 -0.077 0.000 0.289 92 Q C -1.348 174.785 176.000 0.221 0.000 0.912 92 Q CA -0.820 55.111 55.803 0.214 0.000 0.789 92 Q CB 1.140 29.931 28.738 0.088 0.000 1.498 92 Q HN 0.139 nan 8.270 nan 0.000 0.408 93 F N -1.099 118.967 119.950 0.194 0.000 2.613 93 F HA 0.935 5.420 4.527 -0.070 0.000 0.310 93 F C -1.052 174.745 175.800 -0.005 0.000 1.085 93 F CA -0.522 57.493 58.000 0.025 0.000 0.945 93 F CB 1.883 40.857 39.000 -0.044 0.000 1.298 93 F HN 0.923 nan 8.300 nan 0.000 0.455 94 H N -0.472 118.656 119.070 0.097 0.000 2.905 94 H HA 0.666 5.180 4.556 -0.071 0.000 0.280 94 H C -2.229 172.882 175.328 -0.362 0.000 1.445 94 H CA -1.141 54.797 56.048 -0.182 0.000 1.165 94 H CB 1.687 31.358 29.762 -0.152 0.000 1.857 94 H HN 0.657 nan 8.280 nan 0.000 0.567 95 F N -0.550 119.309 119.950 -0.152 0.000 2.640 95 F HA 0.525 5.002 4.527 -0.084 0.000 0.324 95 F C -0.031 175.768 175.800 -0.002 0.000 1.077 95 F CA -0.697 57.317 58.000 0.023 0.000 0.965 95 F CB 1.819 40.994 39.000 0.292 0.000 1.351 95 F HN 0.421 nan 8.300 nan 0.000 0.487 96 H N -0.082 119.327 119.070 0.564 0.000 2.667 96 H HA 0.349 4.861 4.556 -0.072 0.000 0.353 96 H C -1.601 174.039 175.328 0.520 0.000 1.072 96 H CA -0.914 55.332 56.048 0.331 0.000 1.214 96 H CB 2.081 31.998 29.762 0.259 0.000 1.600 96 H HN 0.806 nan 8.280 nan 0.000 0.527 97 W N 1.766 123.309 121.300 0.404 0.000 3.047 97 W HA 0.707 5.310 4.660 -0.096 0.000 0.341 97 W C -0.668 176.055 176.519 0.340 0.000 1.225 97 W CA -1.339 56.199 57.345 0.321 0.000 1.150 97 W CB 0.516 30.177 29.460 0.334 0.000 1.470 97 W HN 0.672 nan 8.180 nan 0.000 0.578 98 G N -0.225 108.844 108.800 0.447 0.000 2.705 98 G HA2 0.417 4.331 3.960 -0.077 0.000 0.299 98 G HA3 0.417 4.331 3.960 -0.077 0.000 0.299 98 G C 0.256 175.382 174.900 0.377 0.000 1.315 98 G CA -0.406 44.926 45.100 0.386 0.000 1.045 98 G HN 0.919 nan 8.290 nan 0.000 0.517 99 S N -1.520 114.359 115.700 0.299 0.000 2.528 99 S HA 0.294 4.718 4.470 -0.077 0.000 0.219 99 S C 0.638 175.345 174.600 0.179 0.000 0.985 99 S CA 0.040 58.380 58.200 0.232 0.000 0.914 99 S CB -0.318 62.998 63.200 0.193 0.000 0.776 99 S HN 0.315 nan 8.310 nan 0.000 0.526 100 L N 0.516 121.839 121.223 0.168 0.000 2.376 100 L HA 0.501 4.795 4.340 -0.077 0.000 0.258 100 L C -0.091 176.834 176.870 0.091 0.000 1.013 100 L CA -0.949 53.957 54.840 0.110 0.000 0.822 100 L CB 1.520 43.634 42.059 0.092 0.000 1.388 100 L HN -0.192 nan 8.230 nan 0.000 0.413 101 D N 1.244 121.677 120.400 0.054 0.000 2.218 101 D HA -0.094 4.500 4.640 -0.077 0.000 0.204 101 D C 1.815 178.120 176.300 0.009 0.000 0.976 101 D CA 1.404 55.424 54.000 0.033 0.000 0.853 101 D CB 0.066 40.874 40.800 0.012 0.000 0.939 101 D HN 0.825 nan 8.370 nan 0.000 0.481 102 G N -0.151 108.651 108.800 0.003 0.000 2.776 102 G HA2 -0.082 3.832 3.960 -0.077 0.000 0.209 102 G HA3 -0.082 3.832 3.960 -0.077 0.000 0.209 102 G C 0.502 175.362 174.900 -0.067 0.000 1.145 102 G CA 0.241 45.321 45.100 -0.033 0.000 0.791 102 G HN 0.397 nan 8.290 nan 0.000 0.530 103 Q N -3.688 116.079 119.800 -0.056 0.000 2.590 103 Q HA 0.601 4.895 4.340 -0.077 0.000 0.295 103 Q C 0.094 175.965 176.000 -0.214 0.000 0.973 103 Q CA -0.524 55.162 55.803 -0.194 0.000 0.768 103 Q CB 1.474 30.157 28.738 -0.092 0.000 1.479 103 Q HN 0.361 nan 8.270 nan 0.000 0.419 104 G N 0.473 108.889 108.800 -0.640 0.000 3.382 104 G HA2 -0.158 3.756 3.960 -0.077 0.000 0.214 104 G HA3 -0.158 3.756 3.960 -0.077 0.000 0.214 104 G C 0.073 174.778 174.900 -0.325 0.000 1.025 104 G CA 0.084 44.938 45.100 -0.410 0.000 0.869 104 G HN 1.114 nan 8.290 nan 0.000 0.458 105 S N 0.514 116.093 115.700 -0.202 0.000 2.593 105 S HA 0.589 5.013 4.470 -0.077 0.000 0.269 105 S C 0.834 175.428 174.600 -0.010 0.000 1.334 105 S CA 0.624 58.881 58.200 0.095 0.000 1.015 105 S CB 2.052 65.470 63.200 0.363 0.000 0.912 105 S HN 0.374 nan 8.310 nan 0.000 0.541 106 E N 0.663 120.971 120.200 0.179 0.000 2.065 106 E HA 0.041 4.345 4.350 -0.077 0.000 0.191 106 E C -0.067 176.557 176.600 0.039 0.000 0.960 106 E CA 0.462 56.933 56.400 0.119 0.000 0.824 106 E CB -0.185 29.530 29.700 0.026 0.000 0.793 106 E HN 0.770 nan 8.360 nan 0.000 0.459 107 H N 0.613 119.806 119.070 0.204 0.000 2.607 107 H HA 0.147 4.656 4.556 -0.077 0.000 0.367 107 H C 0.026 175.519 175.328 0.275 0.000 1.181 107 H CA 0.475 56.646 56.048 0.205 0.000 1.402 107 H CB 0.964 30.879 29.762 0.255 0.000 1.474 107 H HN 0.025 nan 8.280 nan 0.000 0.596 108 T N -1.160 113.528 114.554 0.223 0.000 2.906 108 T HA 0.581 4.885 4.350 -0.077 0.000 0.295 108 T C -0.923 173.759 174.700 -0.031 0.000 1.061 108 T CA -1.031 61.095 62.100 0.043 0.000 1.000 108 T CB 1.198 70.044 68.868 -0.037 0.000 1.103 108 T HN 0.269 nan 8.240 nan 0.000 0.486 109 V N 2.483 122.321 119.914 -0.127 0.000 2.350 109 V HA 0.361 4.435 4.120 -0.077 0.000 0.285 109 V C -0.383 175.618 176.094 -0.155 0.000 1.014 109 V CA -0.555 61.637 62.300 -0.181 0.000 0.831 109 V CB 0.617 32.371 31.823 -0.114 0.000 1.000 109 V HN 1.114 nan 8.190 nan 0.000 0.433 110 D N 4.710 125.014 120.400 -0.160 0.000 2.708 110 D HA -0.177 4.417 4.640 -0.077 0.000 0.236 110 D C 1.050 177.298 176.300 -0.086 0.000 1.146 110 D CA 0.980 54.919 54.000 -0.102 0.000 0.662 110 D CB -0.472 40.285 40.800 -0.073 0.000 1.059 110 D HN 0.834 nan 8.370 nan 0.000 0.428 111 K N -2.859 117.485 120.400 -0.094 0.000 3.553 111 K HA -0.247 4.027 4.320 -0.077 0.000 0.303 111 K C 0.551 177.084 176.600 -0.112 0.000 1.327 111 K CA 1.172 57.409 56.287 -0.083 0.000 0.983 111 K CB -1.224 31.240 32.500 -0.059 0.000 1.275 111 K HN 0.529 nan 8.250 nan 0.000 0.453 112 K N 2.518 122.825 120.400 -0.155 0.000 2.322 112 K HA 0.139 4.413 4.320 -0.077 0.000 0.283 112 K C -0.404 176.027 176.600 -0.281 0.000 1.042 112 K CA 0.076 56.222 56.287 -0.236 0.000 0.958 112 K CB 0.522 32.833 32.500 -0.317 0.000 0.984 112 K HN -0.000 nan 8.250 nan 0.000 0.473 113 K N 3.645 123.877 120.400 -0.280 0.000 2.183 113 K HA 0.183 4.457 4.320 -0.077 0.000 0.274 113 K C -0.757 175.662 176.600 -0.302 0.000 1.009 113 K CA -0.576 55.557 56.287 -0.256 0.000 0.888 113 K CB 0.853 33.185 32.500 -0.280 0.000 1.078 113 K HN 0.378 nan 8.250 nan 0.000 0.459 114 Y N 0.082 120.265 120.300 -0.195 0.000 2.392 114 Y HA 0.154 4.657 4.550 -0.078 0.000 0.323 114 Y C 1.469 177.345 175.900 -0.041 0.000 1.291 114 Y CA -0.048 57.992 58.100 -0.100 0.000 1.345 114 Y CB 0.987 39.430 38.460 -0.028 0.000 1.320 114 Y HN 0.740 nan 8.280 nan 0.000 0.518 115 A N 0.783 123.716 122.820 0.189 0.000 2.015 115 A HA 0.345 4.618 4.320 -0.077 0.000 0.219 115 A C 0.793 178.499 177.584 0.205 0.000 1.163 115 A CA 1.654 53.770 52.037 0.132 0.000 0.646 115 A CB -0.565 18.495 19.000 0.100 0.000 0.806 115 A HN 0.768 nan 8.150 nan 0.000 0.448 116 A N -1.852 121.142 122.820 0.290 0.000 2.511 116 A HA 0.666 4.939 4.320 -0.077 0.000 0.293 116 A C -1.074 176.761 177.584 0.418 0.000 1.098 116 A CA -0.159 52.109 52.037 0.386 0.000 0.643 116 A CB 0.641 19.894 19.000 0.422 0.000 1.302 116 A HN 0.224 nan 8.150 nan 0.000 0.446 117 E N -0.127 120.338 120.200 0.442 0.000 2.291 117 E HA 0.487 4.790 4.350 -0.077 0.000 0.276 117 E C -2.052 174.657 176.600 0.181 0.000 0.896 117 E CA -0.630 55.945 56.400 0.292 0.000 0.774 117 E CB 1.724 31.565 29.700 0.235 0.000 1.227 117 E HN 0.800 nan 8.360 nan 0.000 0.413 118 L N 4.629 125.903 121.223 0.085 0.000 2.292 118 L HA 0.421 4.715 4.340 -0.077 0.000 0.284 118 L C -1.414 175.393 176.870 -0.105 0.000 1.065 118 L CA 0.006 54.707 54.840 -0.232 0.000 0.806 118 L CB 0.884 42.806 42.059 -0.229 0.000 1.175 118 L HN 0.625 nan 8.230 nan 0.000 0.431 119 H N 5.641 124.524 119.070 -0.311 0.000 2.708 119 H HA 0.446 4.955 4.556 -0.078 0.000 0.320 119 H C -1.059 174.149 175.328 -0.201 0.000 0.991 119 H CA -0.841 55.092 56.048 -0.192 0.000 1.243 119 H CB 1.361 30.994 29.762 -0.215 0.000 1.446 119 H HN 0.501 nan 8.280 nan 0.000 0.502 120 L N 4.750 126.008 121.223 0.059 0.000 2.262 120 L HA 0.260 4.553 4.340 -0.077 0.000 0.288 120 L C -0.377 176.464 176.870 -0.049 0.000 1.035 120 L CA -0.733 54.121 54.840 0.023 0.000 0.820 120 L CB 1.107 43.228 42.059 0.103 0.000 1.204 120 L HN 0.353 nan 8.230 nan 0.000 0.424 121 V N 2.764 122.624 119.914 -0.091 0.000 2.432 121 V HA 0.323 4.397 4.120 -0.077 0.000 0.275 121 V C -0.419 175.575 176.094 -0.166 0.000 1.043 121 V CA -0.568 61.727 62.300 -0.008 0.000 0.925 121 V CB 0.719 32.647 31.823 0.176 0.000 0.985 121 V HN 0.624 nan 8.190 nan 0.000 0.466 122 H N 3.221 122.378 119.070 0.145 0.000 2.768 122 H HA 0.621 5.133 4.556 -0.074 0.000 0.371 122 H C -0.763 174.773 175.328 0.347 0.000 1.151 122 H CA -0.739 55.411 56.048 0.169 0.000 1.165 122 H CB 1.491 31.305 29.762 0.087 0.000 1.722 122 H HN 0.787 nan 8.280 nan 0.000 0.543 123 W N 1.115 122.624 121.300 0.349 0.000 2.666 123 W HA 0.427 5.040 4.660 -0.078 0.000 0.334 123 W C -0.547 175.963 176.519 -0.015 0.000 1.051 123 W CA -0.919 56.556 57.345 0.217 0.000 1.224 123 W CB 0.856 30.439 29.460 0.205 0.000 1.405 123 W HN 0.467 nan 8.180 nan 0.000 0.513 124 N N 3.303 121.962 118.700 -0.069 0.000 2.429 124 N HA -0.031 4.663 4.740 -0.077 0.000 0.271 124 N C 0.672 176.072 175.510 -0.184 0.000 1.272 124 N CA 0.611 53.256 53.050 -0.675 0.000 0.921 124 N CB 0.802 38.936 38.487 -0.589 0.000 1.128 124 N HN 0.542 nan 8.380 nan 0.000 0.481 128 Y N 1.581 121.921 120.300 0.068 0.000 2.524 128 Y HA 0.271 4.774 4.550 -0.077 0.000 0.266 128 Y C 1.719 177.647 175.900 0.047 0.000 1.180 128 Y CA 0.128 58.254 58.100 0.043 0.000 1.244 128 Y CB 1.451 39.918 38.460 0.011 0.000 1.125 128 Y HN 0.448 nan 8.280 nan 0.000 0.524 129 G N 1.149 110.085 108.800 0.227 0.000 2.990 129 G HA2 -0.368 3.546 3.960 -0.077 0.000 0.225 129 G HA3 -0.368 3.546 3.960 -0.077 0.000 0.225 129 G C -0.064 174.828 174.900 -0.014 0.000 1.304 129 G CA 0.873 46.062 45.100 0.148 0.000 0.816 129 G HN 0.477 nan 8.290 nan 0.000 0.528 130 D N -1.868 118.333 120.400 -0.331 0.000 2.692 130 D HA 0.509 5.103 4.640 -0.077 0.000 0.303 130 D C 0.626 176.352 176.300 -0.957 0.000 1.278 130 D CA -0.146 53.221 54.000 -1.056 0.000 0.852 130 D CB -0.171 40.310 40.800 -0.532 0.000 1.375 130 D HN 0.367 nan 8.370 nan 0.000 0.453 131 F N 0.906 120.086 119.950 -1.283 0.000 2.126 131 F HA 0.062 4.546 4.527 -0.071 0.000 0.299 131 F C 2.211 177.825 175.800 -0.310 0.000 1.096 131 F CA 2.669 60.255 58.000 -0.690 0.000 1.255 131 F CB -0.436 38.247 39.000 -0.528 0.000 0.997 131 F HN 0.505 nan 8.300 nan 0.000 0.479 132 G N -0.129 108.606 108.800 -0.108 0.000 2.476 132 G HA2 -0.382 3.532 3.960 -0.077 0.000 0.218 132 G HA3 -0.382 3.532 3.960 -0.077 0.000 0.218 132 G C 1.605 176.390 174.900 -0.192 0.000 1.164 132 G CA 1.255 46.295 45.100 -0.100 0.000 0.768 132 G HN 0.339 nan 8.290 nan 0.000 0.560 133 K N 1.022 121.310 120.400 -0.186 0.000 2.167 133 K HA 0.307 4.580 4.320 -0.077 0.000 0.203 133 K C 2.621 179.063 176.600 -0.264 0.000 1.052 133 K CA 1.302 57.487 56.287 -0.171 0.000 0.956 133 K CB -0.561 31.889 32.500 -0.083 0.000 0.735 133 K HN 0.161 nan 8.250 nan 0.000 0.451 134 A N 0.543 123.216 122.820 -0.245 0.000 1.908 134 A HA -0.113 4.161 4.320 -0.077 0.000 0.218 134 A C 1.918 179.291 177.584 -0.352 0.000 1.181 134 A CA 1.850 53.748 52.037 -0.231 0.000 0.627 134 A CB -0.991 17.994 19.000 -0.026 0.000 0.818 134 A HN 0.287 nan 8.150 nan 0.000 0.445 135 V N -2.753 116.891 119.914 -0.450 0.000 3.590 135 V HA 0.000 4.074 4.120 -0.077 0.000 0.272 135 V C 1.072 177.012 176.094 -0.256 0.000 1.233 135 V CA 1.459 63.530 62.300 -0.381 0.000 1.182 135 V CB -1.037 30.505 31.823 -0.470 0.000 0.901 135 V HN 0.605 nan 8.190 nan 0.000 0.485 136 Q N -0.121 119.512 119.800 -0.277 0.000 2.194 136 Q HA 0.285 4.579 4.340 -0.077 0.000 0.214 136 Q C -0.186 175.655 176.000 -0.265 0.000 0.838 136 Q CA -0.095 55.573 55.803 -0.224 0.000 0.972 136 Q CB 0.698 29.315 28.738 -0.201 0.000 1.131 136 Q HN 0.684 nan 8.270 nan 0.000 0.498 137 Q N -0.529 119.068 119.800 -0.338 0.000 2.377 137 Q HA 0.280 4.574 4.340 -0.077 0.000 0.271 137 Q C -2.213 173.695 176.000 -0.153 0.000 1.077 137 Q CA -2.246 53.349 55.803 -0.346 0.000 0.820 137 Q CB 1.260 29.518 28.738 -0.800 0.000 1.347 137 Q HN -0.145 nan 8.270 nan 0.000 0.444 138 P HA -0.121 nan 4.420 nan 0.000 0.220 138 P C 0.066 177.391 177.300 0.041 0.000 1.148 138 P CA 1.336 64.434 63.100 -0.003 0.000 0.803 138 P CB 0.320 32.031 31.700 0.018 0.000 0.782 139 D N -2.344 118.113 120.400 0.095 0.000 2.788 139 D HA 0.153 4.747 4.640 -0.077 0.000 0.289 139 D C 1.435 177.916 176.300 0.302 0.000 1.340 139 D CA -0.444 53.670 54.000 0.191 0.000 0.831 139 D CB -0.902 40.030 40.800 0.220 0.000 1.103 139 D HN -0.007 nan 8.370 nan 0.000 0.476 140 G N 0.143 109.042 108.800 0.165 0.000 2.464 140 G HA2 0.150 4.064 3.960 -0.077 0.000 0.217 140 G HA3 0.150 4.064 3.960 -0.077 0.000 0.217 140 G C 0.595 175.645 174.900 0.250 0.000 1.138 140 G CA 0.336 45.541 45.100 0.176 0.000 0.793 140 G HN 0.303 nan 8.290 nan 0.000 0.539 141 L N -0.609 120.748 121.223 0.224 0.000 2.333 141 L HA 0.773 5.067 4.340 -0.077 0.000 0.263 141 L C -0.662 176.272 176.870 0.107 0.000 1.014 141 L CA -1.206 53.778 54.840 0.240 0.000 0.820 141 L CB 2.508 44.601 42.059 0.057 0.000 1.352 141 L HN -0.005 nan 8.230 nan 0.000 0.421 142 A N 1.509 124.331 122.820 0.003 0.000 2.375 142 A HA 0.744 5.018 4.320 -0.077 0.000 0.295 142 A C -1.260 176.172 177.584 -0.253 0.000 1.066 142 A CA -0.426 51.385 52.037 -0.377 0.000 0.722 142 A CB 1.587 20.070 19.000 -0.860 0.000 1.206 142 A HN 0.324 nan 8.150 nan 0.000 0.435 143 V N 3.201 122.790 119.914 -0.541 0.000 2.448 143 V HA 0.423 4.497 4.120 -0.077 0.000 0.295 143 V C -0.540 175.344 176.094 -0.350 0.000 1.025 143 V CA -0.542 61.450 62.300 -0.514 0.000 0.859 143 V CB 1.440 32.541 31.823 -1.204 0.000 0.988 143 V HN 0.818 nan 8.190 nan 0.000 0.431 144 L N 5.281 126.465 121.223 -0.064 0.000 2.261 144 L HA 0.791 5.085 4.340 -0.077 0.000 0.289 144 L C 0.547 177.472 176.870 0.091 0.000 1.059 144 L CA 0.367 55.199 54.840 -0.014 0.000 0.816 144 L CB 0.689 42.769 42.059 0.035 0.000 1.191 144 L HN 0.703 nan 8.230 nan 0.000 0.431 145 G N 6.335 115.219 108.800 0.140 0.000 2.356 145 G HA2 0.641 4.555 3.960 -0.077 0.000 0.322 145 G HA3 0.641 4.555 3.960 -0.077 0.000 0.322 145 G C -0.904 173.958 174.900 -0.063 0.000 1.125 145 G CA -0.470 44.752 45.100 0.202 0.000 0.885 145 G HN 0.604 nan 8.290 nan 0.000 0.467 146 I N 1.492 122.010 120.570 -0.087 0.000 2.499 146 I HA 0.306 4.430 4.170 -0.077 0.000 0.288 146 I C -0.811 175.217 176.117 -0.149 0.000 1.048 146 I CA -0.668 60.546 61.300 -0.143 0.000 1.062 146 I CB 2.106 40.091 38.000 -0.024 0.000 1.238 146 I HN 0.243 nan 8.210 nan 0.000 0.426 147 F N 5.784 125.696 119.950 -0.063 0.000 2.418 147 F HA 0.392 4.873 4.527 -0.078 0.000 0.341 147 F C -0.023 175.720 175.800 -0.094 0.000 1.120 147 F CA -0.296 57.576 58.000 -0.214 0.000 1.232 147 F CB 0.594 39.055 39.000 -0.898 0.000 1.175 147 F HN 0.154 nan 8.300 nan 0.000 0.569 148 L N 3.016 124.390 121.223 0.252 0.000 2.362 148 L HA 0.461 4.754 4.340 -0.077 0.000 0.275 148 L C -0.426 176.606 176.870 0.270 0.000 0.998 148 L CA -0.725 54.249 54.840 0.223 0.000 0.820 148 L CB 1.834 44.025 42.059 0.219 0.000 1.270 148 L HN 0.601 nan 8.230 nan 0.000 0.415 149 K N 1.799 122.333 120.400 0.224 0.000 2.328 149 K HA 0.816 5.090 4.320 -0.077 0.000 0.246 149 K C -1.252 175.405 176.600 0.094 0.000 0.955 149 K CA -0.926 55.489 56.287 0.212 0.000 0.817 149 K CB 2.088 34.737 32.500 0.248 0.000 1.208 149 K HN 0.161 nan 8.250 nan 0.000 0.432 150 V N 1.847 121.792 119.914 0.053 0.000 2.432 150 V HA 0.492 4.566 4.120 -0.077 0.000 0.271 150 V C 0.504 176.605 176.094 0.012 0.000 1.046 150 V CA 0.646 62.952 62.300 0.010 0.000 0.945 150 V CB 0.276 32.095 31.823 -0.007 0.000 0.992 150 V HN 1.100 nan 8.190 nan 0.000 0.471 151 G N 3.610 112.413 108.800 0.005 0.000 3.074 151 G HA2 0.218 4.132 3.960 -0.077 0.000 0.127 151 G HA3 0.218 4.132 3.960 -0.077 0.000 0.127 151 G C -0.276 174.625 174.900 0.001 0.000 1.216 151 G CA -0.165 44.939 45.100 0.007 0.000 1.390 151 G HN 0.526 nan 8.290 nan 0.000 0.676 152 S N 0.843 116.548 115.700 0.008 0.000 2.585 152 S HA 0.590 5.014 4.470 -0.077 0.000 0.273 152 S C 0.731 175.334 174.600 0.004 0.000 1.339 152 S CA 0.203 58.407 58.200 0.006 0.000 1.028 152 S CB 1.223 64.430 63.200 0.012 0.000 0.906 152 S HN 1.145 nan 8.310 nan 0.000 0.528 153 A N 1.860 124.681 122.820 0.001 0.000 2.406 153 A HA 0.416 4.689 4.320 -0.077 0.000 0.243 153 A C 0.194 177.789 177.584 0.019 0.000 1.082 153 A CA -0.129 51.907 52.037 -0.001 0.000 0.786 153 A CB 0.057 19.057 19.000 -0.001 0.000 1.029 153 A HN 0.560 nan 8.150 nan 0.000 0.495 154 K N 2.105 122.523 120.400 0.029 0.000 2.347 154 K HA 0.454 4.728 4.320 -0.077 0.000 0.262 154 K C -2.317 174.329 176.600 0.076 0.000 1.052 154 K CA -2.293 54.029 56.287 0.058 0.000 0.946 154 K CB 1.036 33.585 32.500 0.081 0.000 1.220 154 K HN 0.269 nan 8.250 nan 0.000 0.450 155 P HA -0.156 nan 4.420 nan 0.000 0.216 155 P C 0.890 178.258 177.300 0.113 0.000 1.154 155 P CA 1.328 64.472 63.100 0.073 0.000 0.865 155 P CB 0.272 32.002 31.700 0.051 0.000 0.789 156 G N -0.957 107.918 108.800 0.124 0.000 2.559 156 G HA2 -0.175 3.739 3.960 -0.077 0.000 0.216 156 G HA3 -0.175 3.739 3.960 -0.077 0.000 0.216 156 G C 1.265 176.377 174.900 0.354 0.000 1.126 156 G CA 0.187 45.389 45.100 0.171 0.000 0.778 156 G HN 0.256 nan 8.290 nan 0.000 0.543 157 L N -0.493 120.916 121.223 0.309 0.000 2.513 157 L HA 0.332 4.626 4.340 -0.077 0.000 0.222 157 L C 2.425 179.468 176.870 0.288 0.000 1.096 157 L CA 0.868 55.928 54.840 0.366 0.000 0.857 157 L CB 0.113 42.327 42.059 0.258 0.000 1.026 157 L HN 0.138 nan 8.230 nan 0.000 0.469 158 Q N 0.447 120.377 119.800 0.216 0.000 2.135 158 Q HA -0.237 4.057 4.340 -0.077 0.000 0.204 158 Q C 2.065 178.174 176.000 0.182 0.000 0.981 158 Q CA 1.910 57.804 55.803 0.153 0.000 0.856 158 Q CB -0.099 28.704 28.738 0.109 0.000 0.902 158 Q HN 0.474 nan 8.270 nan 0.000 0.425 159 K N -1.057 119.516 120.400 0.289 0.000 2.147 159 K HA -0.097 4.177 4.320 -0.077 0.000 0.205 159 K C 1.940 178.741 176.600 0.335 0.000 1.049 159 K CA 1.325 57.809 56.287 0.329 0.000 0.936 159 K CB -0.032 32.731 32.500 0.437 0.000 0.722 159 K HN 0.086 nan 8.250 nan 0.000 0.446 160 V N 0.738 120.806 119.914 0.256 0.000 2.323 160 V HA -0.195 3.879 4.120 -0.077 0.000 0.244 160 V C 2.231 178.211 176.094 -0.191 0.000 1.041 160 V CA 1.311 63.566 62.300 -0.074 0.000 1.025 160 V CB -0.204 31.614 31.823 -0.008 0.000 0.656 160 V HN 0.060 nan 8.190 nan 0.000 0.451 161 V N 0.355 120.252 119.914 -0.029 0.000 2.332 161 V HA -0.270 3.804 4.120 -0.077 0.000 0.248 161 V C 2.113 178.147 176.094 -0.099 0.000 1.055 161 V CA 2.210 64.477 62.300 -0.056 0.000 1.038 161 V CB -0.661 31.176 31.823 0.023 0.000 0.651 161 V HN 0.585 nan 8.190 nan 0.000 0.450 162 D N -0.845 119.534 120.400 -0.035 0.000 2.348 162 D HA -0.049 4.544 4.640 -0.077 0.000 0.216 162 D C 1.768 178.032 176.300 -0.061 0.000 0.970 162 D CA 0.754 54.736 54.000 -0.030 0.000 0.889 162 D CB 0.497 41.311 40.800 0.024 0.000 0.912 162 D HN 0.386 nan 8.370 nan 0.000 0.524 163 V N 0.443 120.285 119.914 -0.121 0.000 3.590 163 V HA 0.037 4.111 4.120 -0.077 0.000 0.265 163 V C 2.039 177.971 176.094 -0.271 0.000 1.239 163 V CA 0.234 62.439 62.300 -0.159 0.000 1.117 163 V CB 0.012 31.730 31.823 -0.174 0.000 0.818 163 V HN 0.102 nan 8.190 nan 0.000 0.451 164 L N 1.013 122.025 121.223 -0.350 0.000 2.127 164 L HA -0.153 4.140 4.340 -0.077 0.000 0.211 164 L C 2.390 179.113 176.870 -0.245 0.000 1.089 164 L CA 1.981 56.579 54.840 -0.404 0.000 0.757 164 L CB -0.834 40.944 42.059 -0.469 0.000 0.899 164 L HN 0.531 nan 8.230 nan 0.000 0.434 165 D N -0.514 119.784 120.400 -0.171 0.000 2.263 165 D HA -0.173 4.420 4.640 -0.077 0.000 0.208 165 D C 1.934 178.172 176.300 -0.103 0.000 0.971 165 D CA 1.441 55.372 54.000 -0.115 0.000 0.867 165 D CB -0.210 40.541 40.800 -0.082 0.000 0.929 165 D HN 0.418 nan 8.370 nan 0.000 0.492 166 S N 0.347 115.976 115.700 -0.118 0.000 2.558 166 S HA 0.055 4.479 4.470 -0.077 0.000 0.217 166 S C 1.575 176.111 174.600 -0.106 0.000 0.975 166 S CA -0.257 57.886 58.200 -0.095 0.000 0.912 166 S CB -0.710 62.441 63.200 -0.082 0.000 0.776 166 S HN 0.543 nan 8.310 nan 0.000 0.526 167 I N -2.185 118.300 120.570 -0.141 0.000 3.083 167 I HA 0.498 4.622 4.170 -0.077 0.000 0.336 167 I C 0.984 177.032 176.117 -0.116 0.000 1.497 167 I CA -0.753 60.469 61.300 -0.130 0.000 0.936 167 I CB 0.470 38.370 38.000 -0.167 0.000 1.671 167 I HN -0.048 nan 8.210 nan 0.000 0.535 168 K N 1.828 122.170 120.400 -0.097 0.000 2.103 168 K HA -0.070 4.203 4.320 -0.077 0.000 0.207 168 K C 0.776 177.344 176.600 -0.053 0.000 1.048 168 K CA 1.965 58.206 56.287 -0.078 0.000 0.930 168 K CB 0.072 32.535 32.500 -0.063 0.000 0.716 168 K HN 0.702 nan 8.250 nan 0.000 0.444 169 T N -1.395 113.131 114.554 -0.047 0.000 2.940 169 T HA 0.239 4.542 4.350 -0.077 0.000 0.288 169 T C -0.539 174.138 174.700 -0.039 0.000 1.033 169 T CA -1.094 60.985 62.100 -0.035 0.000 1.033 169 T CB 1.889 70.739 68.868 -0.030 0.000 1.079 169 T HN 0.079 nan 8.240 nan 0.000 0.496 170 K N 0.152 120.528 120.400 -0.040 0.000 2.511 170 K HA 0.282 4.556 4.320 -0.077 0.000 0.280 170 K C 1.425 177.989 176.600 -0.060 0.000 1.008 170 K CA 1.364 57.614 56.287 -0.062 0.000 1.050 170 K CB -0.622 31.821 32.500 -0.095 0.000 0.889 170 K HN 1.109 nan 8.250 nan 0.000 0.484 171 G N 3.173 111.939 108.800 -0.056 0.000 2.234 171 G HA2 -0.249 3.665 3.960 -0.077 0.000 0.235 171 G HA3 -0.249 3.665 3.960 -0.077 0.000 0.235 171 G C -0.249 174.625 174.900 -0.043 0.000 0.997 171 G CA 0.009 45.080 45.100 -0.048 0.000 0.623 171 G HN 0.593 nan 8.290 nan 0.000 0.514 172 K N 1.388 121.760 120.400 -0.046 0.000 2.218 172 K HA 0.539 4.813 4.320 -0.077 0.000 0.276 172 K C 0.306 176.872 176.600 -0.057 0.000 1.022 172 K CA 0.610 56.867 56.287 -0.050 0.000 0.946 172 K CB 1.332 33.798 32.500 -0.056 0.000 1.000 172 K HN 0.580 nan 8.250 nan 0.000 0.468 173 S N 0.248 115.914 115.700 -0.057 0.000 2.595 173 S HA 0.835 5.259 4.470 -0.077 0.000 0.281 173 S C -1.273 173.291 174.600 -0.061 0.000 1.117 173 S CA -0.973 57.189 58.200 -0.065 0.000 0.873 173 S CB 2.192 65.362 63.200 -0.050 0.000 1.108 173 S HN 0.658 nan 8.310 nan 0.000 0.477 174 A N 1.055 123.835 122.820 -0.066 0.000 2.572 174 A HA 0.691 4.965 4.320 -0.077 0.000 0.295 174 A C -1.294 176.293 177.584 0.005 0.000 1.072 174 A CA -0.853 51.162 52.037 -0.037 0.000 0.691 174 A CB 0.927 19.895 19.000 -0.052 0.000 1.291 174 A HN 0.816 nan 8.150 nan 0.000 0.404 175 D N 0.238 120.655 120.400 0.028 0.000 2.472 175 D HA 0.301 4.895 4.640 -0.077 0.000 0.237 175 D C -1.139 175.255 176.300 0.156 0.000 1.141 175 D CA 1.385 55.416 54.000 0.053 0.000 0.875 175 D CB 0.631 41.447 40.800 0.027 0.000 1.192 175 D HN 0.344 nan 8.370 nan 0.000 0.450 176 F N 1.535 121.433 119.950 -0.088 0.000 2.946 176 F HA 0.064 4.552 4.527 -0.065 0.000 0.375 176 F C -0.216 175.537 175.800 -0.079 0.000 1.320 176 F CA -0.530 57.415 58.000 -0.092 0.000 1.181 176 F CB 0.379 39.285 39.000 -0.156 0.000 2.051 176 F HN 0.109 nan 8.300 nan 0.000 0.622 177 T N -1.348 113.092 114.554 -0.191 0.000 2.902 177 T HA 0.365 4.669 4.350 -0.077 0.000 0.280 177 T C 0.470 175.043 174.700 -0.211 0.000 0.992 177 T CA -0.198 61.802 62.100 -0.167 0.000 1.015 177 T CB 1.273 70.092 68.868 -0.082 0.000 1.044 177 T HN 0.449 nan 8.240 nan 0.000 0.520 178 N N -1.405 117.226 118.700 -0.115 0.000 2.714 178 N HA -0.187 4.506 4.740 -0.077 0.000 0.250 178 N C -0.948 174.511 175.510 -0.085 0.000 1.117 178 N CA 0.581 53.584 53.050 -0.078 0.000 0.719 178 N CB -1.793 36.650 38.487 -0.073 0.000 1.081 178 N HN 0.645 nan 8.380 nan 0.000 0.557 179 F N 1.527 121.338 119.950 -0.230 0.000 2.420 179 F HA 0.332 4.818 4.527 -0.068 0.000 0.352 179 F C 0.248 176.119 175.800 0.117 0.000 1.108 179 F CA -1.064 56.854 58.000 -0.136 0.000 1.162 179 F CB 0.748 39.627 39.000 -0.202 0.000 1.118 179 F HN -0.043 nan 8.300 nan 0.000 0.510 180 D N 8.739 128.701 120.400 -0.729 0.000 2.412 180 D HA 0.248 4.842 4.640 -0.077 0.000 0.224 180 D C -1.722 174.275 176.300 -0.504 0.000 1.093 180 D CA -2.393 51.371 54.000 -0.393 0.000 0.850 180 D CB 1.605 42.259 40.800 -0.243 0.000 1.046 180 D HN 0.320 nan 8.370 nan 0.000 0.507 181 P HA -0.079 nan 4.420 nan 0.000 0.230 181 P C 1.008 178.376 177.300 0.113 0.000 1.158 181 P CA 0.352 63.511 63.100 0.099 0.000 0.769 181 P CB 0.440 32.174 31.700 0.057 0.000 0.807 182 R N -0.160 120.402 120.500 0.103 0.000 2.193 182 R HA -0.007 4.287 4.340 -0.077 0.000 0.229 182 R C 2.375 178.695 176.300 0.034 0.000 1.110 182 R CA 1.208 57.368 56.100 0.100 0.000 0.988 182 R CB -0.886 29.450 30.300 0.060 0.000 0.871 182 R HN 0.239 nan 8.270 nan 0.000 0.458 183 G N 0.046 108.837 108.800 -0.015 0.000 2.848 183 G HA2 -0.041 3.873 3.960 -0.077 0.000 0.208 183 G HA3 -0.041 3.873 3.960 -0.077 0.000 0.208 183 G C 1.044 175.990 174.900 0.076 0.000 1.152 183 G CA 0.038 45.142 45.100 0.007 0.000 0.789 183 G HN 0.172 nan 8.290 nan 0.000 0.531 184 L N -0.083 121.194 121.223 0.090 0.000 2.766 184 L HA 0.403 4.696 4.340 -0.077 0.000 0.242 184 L C 0.272 177.185 176.870 0.072 0.000 1.136 184 L CA -0.144 54.763 54.840 0.113 0.000 0.933 184 L CB 0.282 42.399 42.059 0.097 0.000 1.241 184 L HN 0.038 nan 8.230 nan 0.000 0.522 185 L N 2.018 123.272 121.223 0.052 0.000 2.312 185 L HA 0.393 4.687 4.340 -0.077 0.000 0.281 185 L C -1.847 175.032 176.870 0.015 0.000 1.070 185 L CA -1.752 53.102 54.840 0.023 0.000 0.805 185 L CB 0.674 42.731 42.059 -0.003 0.000 1.174 185 L HN -0.141 nan 8.230 nan 0.000 0.434 186 P HA 0.149 nan 4.420 nan 0.000 0.279 186 P C 0.012 177.303 177.300 -0.015 0.000 1.282 186 P CA -0.429 62.673 63.100 0.003 0.000 0.788 186 P CB 1.158 32.859 31.700 0.002 0.000 1.139 187 E N -0.553 119.636 120.200 -0.019 0.000 2.028 187 E HA -0.067 4.237 4.350 -0.077 0.000 0.191 187 E C 0.922 177.496 176.600 -0.044 0.000 0.988 187 E CA 1.034 57.416 56.400 -0.029 0.000 0.799 187 E CB -0.243 29.441 29.700 -0.027 0.000 0.755 187 E HN 0.343 nan 8.360 nan 0.000 0.447 188 S N -0.193 115.472 115.700 -0.057 0.000 2.586 188 S HA 0.210 4.634 4.470 -0.077 0.000 0.274 188 S C 0.448 175.005 174.600 -0.070 0.000 1.281 188 S CA -0.503 57.650 58.200 -0.078 0.000 1.035 188 S CB 0.632 63.759 63.200 -0.123 0.000 0.962 188 S HN 0.162 nan 8.310 nan 0.000 0.512 189 L N 2.659 123.850 121.223 -0.053 0.000 2.818 189 L HA 0.291 4.585 4.340 -0.077 0.000 0.243 189 L C -0.183 176.720 176.870 0.055 0.000 1.185 189 L CA -0.269 54.570 54.840 -0.002 0.000 0.988 189 L CB -0.037 42.026 42.059 0.007 0.000 1.292 189 L HN 0.543 nan 8.230 nan 0.000 0.519 190 D N 1.250 121.592 120.400 -0.098 0.000 2.488 190 D HA 0.180 4.774 4.640 -0.077 0.000 0.238 190 D C -0.431 175.770 176.300 -0.165 0.000 1.138 190 D CA 0.835 54.700 54.000 -0.226 0.000 0.873 190 D CB 0.560 40.993 40.800 -0.612 0.000 1.183 190 D HN 0.131 nan 8.370 nan 0.000 0.458 191 Y N -1.120 119.117 120.300 -0.104 0.000 2.670 191 Y HA 0.623 5.128 4.550 -0.076 0.000 0.334 191 Y C -1.630 174.229 175.900 -0.068 0.000 1.185 191 Y CA -1.464 56.558 58.100 -0.130 0.000 1.053 191 Y CB 0.991 39.432 38.460 -0.033 0.000 1.298 191 Y HN 0.229 nan 8.280 nan 0.000 0.459 192 W N 0.854 122.427 121.300 0.455 0.000 2.689 192 W HA 0.645 5.258 4.660 -0.078 0.000 0.340 192 W C -0.788 175.993 176.519 0.436 0.000 1.060 192 W CA -0.747 56.798 57.345 0.333 0.000 1.218 192 W CB 2.346 31.967 29.460 0.269 0.000 1.410 192 W HN 0.731 nan 8.180 nan 0.000 0.528 193 T N 2.635 117.543 114.554 0.590 0.000 2.916 193 T HA 0.688 4.992 4.350 -0.077 0.000 0.305 193 T C -1.700 173.254 174.700 0.423 0.000 1.119 193 T CA -0.219 62.142 62.100 0.435 0.000 1.008 193 T CB 1.415 70.487 68.868 0.340 0.000 1.129 193 T HN 0.339 nan 8.240 nan 0.000 0.480 194 Y N 1.776 122.205 120.300 0.215 0.000 2.641 194 Y HA 0.727 5.230 4.550 -0.078 0.000 0.333 194 Y C -3.275 172.750 175.900 0.209 0.000 1.174 194 Y CA -2.277 55.929 58.100 0.178 0.000 1.057 194 Y CB 0.795 39.349 38.460 0.157 0.000 1.322 194 Y HN 0.403 nan 8.280 nan 0.000 0.457 195 P HA 0.485 nan 4.420 nan 0.000 0.287 195 P C -0.493 176.899 177.300 0.153 0.000 1.281 195 P CA 0.434 63.571 63.100 0.062 0.000 0.781 195 P CB 1.891 33.659 31.700 0.113 0.000 0.903 196 G N 1.921 110.803 108.800 0.137 0.000 3.003 196 G HA2 0.657 4.571 3.960 -0.077 0.000 0.243 196 G HA3 0.657 4.571 3.960 -0.077 0.000 0.243 196 G C -0.867 174.216 174.900 0.304 0.000 1.176 196 G CA -0.345 44.953 45.100 0.332 0.000 0.812 196 G HN 0.643 nan 8.290 nan 0.000 0.584 197 S N -1.594 114.358 115.700 0.422 0.000 2.806 197 S HA 0.723 5.147 4.470 -0.077 0.000 0.306 197 S C -0.610 174.230 174.600 0.399 0.000 1.167 197 S CA -0.773 57.602 58.200 0.292 0.000 0.847 197 S CB 0.903 64.211 63.200 0.181 0.000 1.216 197 S HN 0.595 nan 8.310 nan 0.000 0.532 198 L N 1.479 122.829 121.223 0.211 0.000 2.439 198 L HA 0.307 4.601 4.340 -0.077 0.000 0.269 198 L C 1.663 178.661 176.870 0.214 0.000 1.179 198 L CA -0.018 54.951 54.840 0.215 0.000 0.828 198 L CB 0.813 42.909 42.059 0.060 0.000 1.106 198 L HN 1.088 nan 8.230 nan 0.000 0.467 199 T N -3.436 111.291 114.554 0.289 0.000 3.107 199 T HA 0.072 4.376 4.350 -0.077 0.000 0.249 199 T C 0.508 175.305 174.700 0.161 0.000 1.096 199 T CA 0.140 62.380 62.100 0.234 0.000 1.012 199 T CB -0.317 68.701 68.868 0.251 0.000 0.977 199 T HN 0.743 nan 8.240 nan 0.000 0.527 200 T N -1.401 113.092 114.554 -0.102 0.000 2.906 200 T HA 0.639 4.943 4.350 -0.077 0.000 0.295 200 T C -3.423 170.637 174.700 -1.067 0.000 1.075 200 T CA -2.379 59.307 62.100 -0.690 0.000 1.005 200 T CB 1.808 70.410 68.868 -0.444 0.000 1.136 200 T HN -0.245 nan 8.240 nan 0.000 0.498 201 P HA 0.142 nan 4.420 nan 0.000 0.266 201 P C -1.643 174.951 177.300 -1.177 0.000 1.193 201 P CA -1.070 60.854 63.100 -1.959 0.000 0.770 201 P CB 0.134 30.022 31.700 -3.020 0.000 0.836 202 P HA 0.019 nan 4.420 nan 0.000 0.247 202 P C 0.211 177.216 177.300 -0.492 0.000 1.225 202 P CA 0.387 63.013 63.100 -0.791 0.000 0.768 202 P CB -0.130 31.419 31.700 -0.252 0.000 1.020 203 L N -2.581 118.372 121.223 -0.449 0.000 3.839 203 L HA -0.206 4.088 4.340 -0.077 0.000 0.416 203 L C 0.393 177.222 176.870 -0.068 0.000 1.195 203 L CA 0.046 54.765 54.840 -0.202 0.000 0.946 203 L CB -2.242 39.721 42.059 -0.160 0.000 1.891 203 L HN 0.093 nan 8.230 nan 0.000 0.963 204 L N 0.720 121.901 121.223 -0.070 0.000 2.490 204 L HA 0.003 4.297 4.340 -0.077 0.000 0.274 204 L C 1.236 178.111 176.870 0.008 0.000 1.201 204 L CA 0.449 55.270 54.840 -0.031 0.000 0.869 204 L CB 0.150 42.174 42.059 -0.059 0.000 1.123 204 L HN 0.175 nan 8.230 nan 0.000 0.484 205 E N 2.647 122.858 120.200 0.018 0.000 2.122 205 E HA 0.129 4.433 4.350 -0.077 0.000 0.288 205 E C -0.183 176.428 176.600 0.018 0.000 1.260 205 E CA -0.263 56.164 56.400 0.045 0.000 1.344 205 E CB 0.110 29.844 29.700 0.056 0.000 1.337 205 E HN 0.635 nan 8.360 nan 0.000 0.484 206 C N 0.553 119.852 119.300 -0.002 0.000 3.255 206 C HA 0.236 4.650 4.460 -0.077 0.000 0.282 206 C C 0.613 175.588 174.990 -0.025 0.000 1.441 206 C CA -0.583 58.419 59.018 -0.026 0.000 1.785 206 C CB -0.568 27.124 27.740 -0.079 0.000 2.583 206 C HN 0.251 nan 8.230 nan 0.000 0.615 207 V N 1.699 121.588 119.914 -0.041 0.000 2.427 207 V HA 0.391 4.465 4.120 -0.077 0.000 0.286 207 V C 0.160 176.127 176.094 -0.211 0.000 1.034 207 V CA 0.378 62.572 62.300 -0.178 0.000 0.893 207 V CB 1.567 33.180 31.823 -0.350 0.000 0.982 207 V HN 0.355 nan 8.190 nan 0.000 0.452 208 T N 4.817 119.200 114.554 -0.285 0.000 2.738 208 T HA 0.310 4.614 4.350 -0.077 0.000 0.298 208 T C -0.543 173.911 174.700 -0.411 0.000 0.962 208 T CA -0.060 61.880 62.100 -0.267 0.000 0.972 208 T CB 0.082 68.796 68.868 -0.256 0.000 0.928 208 T HN 0.572 nan 8.240 nan 0.000 0.474 209 W N 3.778 124.839 121.300 -0.399 0.000 2.315 209 W HA 0.564 5.176 4.660 -0.081 0.000 0.316 209 W C 0.030 176.387 176.519 -0.270 0.000 1.211 209 W CA -0.743 56.370 57.345 -0.387 0.000 1.201 209 W CB 0.565 29.658 29.460 -0.610 0.000 1.184 209 W HN 0.442 nan 8.180 nan 0.000 0.544 210 I N 4.730 125.306 120.570 0.009 0.000 2.466 210 I HA 0.193 4.317 4.170 -0.077 0.000 0.279 210 I C -0.865 175.287 176.117 0.059 0.000 1.033 210 I CA -0.875 60.386 61.300 -0.066 0.000 1.123 210 I CB 0.881 38.654 38.000 -0.378 0.000 1.237 210 I HN -0.084 nan 8.210 nan 0.000 0.460 211 V N 6.883 126.915 119.914 0.196 0.000 2.347 211 V HA 0.363 4.437 4.120 -0.077 0.000 0.280 211 V C 0.414 176.640 176.094 0.220 0.000 1.021 211 V CA -0.593 61.789 62.300 0.137 0.000 0.847 211 V CB 1.560 33.437 31.823 0.089 0.000 0.990 211 V HN 0.500 nan 8.190 nan 0.000 0.444 212 L N 4.297 125.557 121.223 0.062 0.000 2.456 212 L HA 0.229 4.522 4.340 -0.077 0.000 0.272 212 L C 1.667 178.577 176.870 0.068 0.000 1.189 212 L CA 0.045 54.910 54.840 0.042 0.000 0.846 212 L CB 0.453 42.505 42.059 -0.011 0.000 1.111 212 L HN 0.709 nan 8.230 nan 0.000 0.475 213 K N 2.308 122.607 120.400 -0.168 0.000 2.062 213 K HA -0.070 4.204 4.320 -0.077 0.000 0.205 213 K C 0.715 177.325 176.600 0.017 0.000 1.051 213 K CA 0.768 56.910 56.287 -0.241 0.000 0.941 213 K CB 0.233 32.245 32.500 -0.813 0.000 0.719 213 K HN 0.626 nan 8.250 nan 0.000 0.440 214 E N 2.661 122.828 120.200 -0.056 0.000 2.180 214 E HA 0.130 4.434 4.350 -0.077 0.000 0.283 214 E C -2.353 174.275 176.600 0.048 0.000 1.061 214 E CA -2.484 53.914 56.400 -0.004 0.000 0.861 214 E CB 0.926 30.596 29.700 -0.050 0.000 1.056 214 E HN 0.161 nan 8.360 nan 0.000 0.407 215 P HA 0.189 nan 4.420 nan 0.000 0.278 215 P C -0.268 177.077 177.300 0.075 0.000 1.258 215 P CA -0.405 62.734 63.100 0.065 0.000 0.811 215 P CB 0.961 32.671 31.700 0.017 0.000 1.063 216 I N -2.171 118.451 120.570 0.085 0.000 2.577 216 I HA 0.507 4.631 4.170 -0.077 0.000 0.305 216 I C -0.164 176.009 176.117 0.093 0.000 0.986 216 I CA -0.701 60.648 61.300 0.083 0.000 1.189 216 I CB 1.482 39.538 38.000 0.093 0.000 1.355 216 I HN 0.072 nan 8.210 nan 0.000 0.476 217 S N 3.753 119.496 115.700 0.072 0.000 2.508 217 S HA 0.662 5.086 4.470 -0.077 0.000 0.284 217 S C -0.203 174.420 174.600 0.039 0.000 1.192 217 S CA -0.674 57.562 58.200 0.060 0.000 1.070 217 S CB 1.660 64.888 63.200 0.047 0.000 1.004 217 S HN 0.646 nan 8.310 nan 0.000 0.493 218 V N 0.494 120.415 119.914 0.011 0.000 2.962 218 V HA 0.872 4.945 4.120 -0.077 0.000 0.313 218 V C 0.058 176.118 176.094 -0.056 0.000 1.099 218 V CA -1.130 61.147 62.300 -0.038 0.000 0.971 218 V CB 1.588 33.345 31.823 -0.110 0.000 1.028 218 V HN 0.855 nan 8.190 nan 0.000 0.430 219 S N 1.302 116.959 115.700 -0.072 0.000 2.617 219 S HA 0.293 4.717 4.470 -0.077 0.000 0.269 219 S C 1.348 175.890 174.600 -0.097 0.000 1.292 219 S CA 0.433 58.594 58.200 -0.065 0.000 1.010 219 S CB 1.281 64.451 63.200 -0.050 0.000 0.944 219 S HN 1.412 nan 8.310 nan 0.000 0.536 220 S N 0.782 116.440 115.700 -0.070 0.000 2.368 220 S HA -0.149 4.275 4.470 -0.077 0.000 0.225 220 S C 1.583 176.126 174.600 -0.094 0.000 1.030 220 S CA 1.754 59.910 58.200 -0.074 0.000 0.999 220 S CB -0.858 62.317 63.200 -0.042 0.000 0.844 220 S HN 0.800 nan 8.310 nan 0.000 0.459 221 E N 1.206 121.358 120.200 -0.079 0.000 2.085 221 E HA -0.143 4.161 4.350 -0.077 0.000 0.194 221 E C 2.362 178.890 176.600 -0.120 0.000 0.994 221 E CA 1.455 57.808 56.400 -0.078 0.000 0.801 221 E CB -0.279 29.389 29.700 -0.053 0.000 0.743 221 E HN 0.642 nan 8.360 nan 0.000 0.453 222 Q N -0.101 119.603 119.800 -0.159 0.000 2.050 222 Q HA -0.103 4.190 4.340 -0.077 0.000 0.202 222 Q C 2.369 178.093 176.000 -0.461 0.000 0.980 222 Q CA 1.417 57.075 55.803 -0.241 0.000 0.840 222 Q CB -0.295 28.300 28.738 -0.237 0.000 0.898 222 Q HN 0.218 nan 8.270 nan 0.000 0.424 223 V N 0.953 120.557 119.914 -0.518 0.000 2.515 223 V HA -0.191 3.883 4.120 -0.077 0.000 0.250 223 V C 1.970 177.851 176.094 -0.355 0.000 1.058 223 V CA 1.192 63.082 62.300 -0.682 0.000 1.064 223 V CB -0.258 31.309 31.823 -0.427 0.000 0.675 223 V HN 0.340 nan 8.190 nan 0.000 0.461 224 L N -0.366 120.739 121.223 -0.197 0.000 2.079 224 L HA -0.202 4.092 4.340 -0.077 0.000 0.210 224 L C 2.628 179.456 176.870 -0.070 0.000 1.081 224 L CA 1.915 56.701 54.840 -0.090 0.000 0.752 224 L CB -0.486 41.536 42.059 -0.061 0.000 0.896 224 L HN 0.306 nan 8.230 nan 0.000 0.433 225 K N -1.021 119.326 120.400 -0.089 0.000 2.217 225 K HA -0.107 4.167 4.320 -0.077 0.000 0.202 225 K C 2.028 178.618 176.600 -0.017 0.000 1.051 225 K CA 0.884 57.143 56.287 -0.047 0.000 0.952 225 K CB -0.088 32.382 32.500 -0.050 0.000 0.736 225 K HN 0.073 nan 8.250 nan 0.000 0.453 226 F N 1.784 121.488 119.950 -0.410 0.000 2.126 226 F HA -0.120 4.369 4.527 -0.063 0.000 0.299 226 F C 1.985 177.560 175.800 -0.375 0.000 1.096 226 F CA 1.221 58.801 58.000 -0.700 0.000 1.255 226 F CB -0.462 37.717 39.000 -1.368 0.000 0.997 226 F HN -0.071 nan 8.300 nan 0.000 0.479 227 R N 0.082 120.601 120.500 0.032 0.000 2.357 227 R HA -0.079 4.215 4.340 -0.077 0.000 0.202 227 R C 1.584 177.951 176.300 0.112 0.000 1.047 227 R CA 0.558 56.783 56.100 0.208 0.000 1.034 227 R CB -0.236 30.169 30.300 0.174 0.000 0.875 227 R HN 0.291 nan 8.270 nan 0.000 0.473 228 K N 0.246 120.670 120.400 0.040 0.000 2.393 228 K HA 0.133 4.407 4.320 -0.077 0.000 0.193 228 K C 0.428 177.023 176.600 -0.007 0.000 1.026 228 K CA 0.011 56.302 56.287 0.008 0.000 1.064 228 K CB 0.320 32.809 32.500 -0.019 0.000 0.833 228 K HN 0.076 nan 8.250 nan 0.000 0.521 229 L N 1.363 122.590 121.223 0.007 0.000 2.476 229 L HA 0.016 4.310 4.340 -0.077 0.000 0.264 229 L C 0.148 176.991 176.870 -0.045 0.000 1.224 229 L CA 0.180 55.014 54.840 -0.010 0.000 0.821 229 L CB 0.271 42.369 42.059 0.065 0.000 1.101 229 L HN 0.152 nan 8.230 nan 0.000 0.488 230 N N -0.152 118.512 118.700 -0.059 0.000 2.269 230 N HA 0.287 4.981 4.740 -0.077 0.000 0.304 230 N C 0.091 175.571 175.510 -0.050 0.000 1.072 230 N CA -0.630 52.380 53.050 -0.067 0.000 0.802 230 N CB 1.714 40.192 38.487 -0.015 0.000 1.348 230 N HN 0.424 nan 8.380 nan 0.000 0.484 231 F N 0.304 120.250 119.950 -0.008 0.000 2.335 231 F HA -0.035 4.423 4.527 -0.115 0.000 0.296 231 F C 1.659 177.396 175.800 -0.105 0.000 1.091 231 F CA 0.015 57.974 58.000 -0.068 0.000 1.399 231 F CB 0.183 39.157 39.000 -0.044 0.000 1.067 231 F HN 0.523 nan 8.300 nan 0.000 0.520 232 N N 1.135 119.913 118.700 0.130 0.000 2.381 232 N HA 0.161 4.854 4.740 -0.077 0.000 0.254 232 N C 0.166 175.674 175.510 -0.004 0.000 1.264 232 N CA 0.158 53.231 53.050 0.038 0.000 0.942 232 N CB 0.631 39.142 38.487 0.040 0.000 1.190 232 N HN 0.030 nan 8.380 nan 0.000 0.495 233 G N -0.941 107.845 108.800 -0.024 0.000 2.502 233 G HA2 0.160 4.074 3.960 -0.077 0.000 0.305 233 G HA3 0.160 4.074 3.960 -0.077 0.000 0.305 233 G C -0.513 174.374 174.900 -0.023 0.000 1.190 233 G CA -0.609 44.471 45.100 -0.033 0.000 0.933 233 G HN 0.749 nan 8.290 nan 0.000 0.503 234 E N -0.669 119.516 120.200 -0.025 0.000 2.452 234 E HA 0.312 4.615 4.350 -0.077 0.000 0.261 234 E C 1.376 177.966 176.600 -0.017 0.000 0.987 234 E CA 1.010 57.397 56.400 -0.021 0.000 0.926 234 E CB 0.060 29.746 29.700 -0.023 0.000 0.934 234 E HN 1.075 nan 8.360 nan 0.000 0.452 235 G N 3.414 112.206 108.800 -0.012 0.000 2.179 235 G HA2 -0.288 3.626 3.960 -0.077 0.000 0.260 235 G HA3 -0.288 3.626 3.960 -0.077 0.000 0.260 235 G C -0.066 174.830 174.900 -0.006 0.000 0.977 235 G CA 0.510 45.605 45.100 -0.009 0.000 0.641 235 G HN 0.604 nan 8.290 nan 0.000 0.533 236 E N 0.712 120.909 120.200 -0.005 0.000 2.232 236 E HA 0.485 4.789 4.350 -0.077 0.000 0.265 236 E C -2.528 174.076 176.600 0.008 0.000 1.001 236 E CA -2.186 54.214 56.400 -0.001 0.000 0.870 236 E CB 0.867 30.565 29.700 -0.004 0.000 1.175 236 E HN 0.082 nan 8.360 nan 0.000 0.407 237 P HA -0.068 nan 4.420 nan 0.000 0.265 237 P C -0.768 176.550 177.300 0.031 0.000 1.193 237 P CA 0.362 63.475 63.100 0.021 0.000 0.765 237 P CB 0.372 32.086 31.700 0.023 0.000 0.823 238 E N 2.377 122.595 120.200 0.031 0.000 2.324 238 E HA 0.037 4.341 4.350 -0.077 0.000 0.271 238 E C -0.482 176.154 176.600 0.060 0.000 1.028 238 E CA -0.126 56.296 56.400 0.038 0.000 0.890 238 E CB 0.353 30.069 29.700 0.026 0.000 1.004 238 E HN 0.218 nan 8.360 nan 0.000 0.431 239 E N 4.988 125.240 120.200 0.086 0.000 2.235 239 E HA 0.219 4.523 4.350 -0.077 0.000 0.252 239 E C -1.075 175.589 176.600 0.106 0.000 0.886 239 E CA -0.520 55.964 56.400 0.141 0.000 0.767 239 E CB 0.670 30.501 29.700 0.219 0.000 1.205 239 E HN 0.511 nan 8.360 nan 0.000 0.421 240 L N 3.894 125.149 121.223 0.054 0.000 2.525 240 L HA 0.117 4.411 4.340 -0.077 0.000 0.278 240 L C 0.989 177.684 176.870 -0.292 0.000 1.218 240 L CA 0.364 55.179 54.840 -0.041 0.000 0.878 240 L CB 0.341 42.415 42.059 0.025 0.000 1.127 240 L HN 0.586 nan 8.230 nan 0.000 0.492 241 M N 6.050 125.353 119.600 -0.495 0.000 2.557 241 M HA 0.331 4.765 4.480 -0.077 0.000 0.328 241 M C -0.788 175.263 176.300 -0.416 0.000 1.423 241 M CA -0.331 54.276 55.300 -1.155 0.000 1.418 241 M CB -0.123 32.097 32.600 -0.634 0.000 1.381 241 M HN 0.447 nan 8.290 nan 0.000 0.467 242 V N 0.807 120.501 119.914 -0.367 0.000 3.114 242 V HA 0.565 4.639 4.120 -0.077 0.000 0.308 242 V C -0.420 175.665 176.094 -0.014 0.000 1.168 242 V CA -0.954 61.311 62.300 -0.059 0.000 1.015 242 V CB 1.941 33.859 31.823 0.158 0.000 1.050 242 V HN 0.726 nan 8.190 nan 0.000 0.433 243 D N 2.269 122.697 120.400 0.047 0.000 2.699 243 D HA -0.152 4.441 4.640 -0.077 0.000 0.239 243 D C 0.281 176.439 176.300 -0.238 0.000 1.136 243 D CA 1.388 55.478 54.000 0.150 0.000 0.668 243 D CB -0.886 39.993 40.800 0.133 0.000 1.060 243 D HN 1.071 nan 8.370 nan 0.000 0.429 244 N N 0.286 118.756 118.700 -0.383 0.000 2.802 244 N HA 0.056 4.750 4.740 -0.077 0.000 0.288 244 N C -0.060 175.128 175.510 -0.537 0.000 1.268 244 N CA -0.565 51.838 53.050 -1.079 0.000 1.035 244 N CB -0.407 37.656 38.487 -0.707 0.000 1.353 244 N HN 0.430 nan 8.380 nan 0.000 0.522 245 W N -0.510 120.681 121.300 -0.181 0.000 2.761 245 W HA 0.558 5.171 4.660 -0.079 0.000 0.340 245 W C -0.454 176.250 176.519 0.308 0.000 1.072 245 W CA -1.109 56.329 57.345 0.154 0.000 1.215 245 W CB 0.712 30.234 29.460 0.104 0.000 1.420 245 W HN -0.144 nan 8.180 nan 0.000 0.519 246 R N 3.809 124.582 120.500 0.454 0.000 2.368 246 R HA 0.423 4.717 4.340 -0.077 0.000 0.302 246 R C -2.123 174.342 176.300 0.275 0.000 1.002 246 R CA -1.526 54.702 56.100 0.212 0.000 0.929 246 R CB 1.641 32.086 30.300 0.241 0.000 1.073 246 R HN 0.189 nan 8.270 nan 0.000 0.464 247 P HA 0.075 nan 4.420 nan 0.000 0.274 247 P C -0.959 176.399 177.300 0.097 0.000 1.256 247 P CA -0.330 62.921 63.100 0.251 0.000 0.795 247 P CB 0.578 32.356 31.700 0.130 0.000 1.038 248 A N 1.585 124.447 122.820 0.070 0.000 2.498 248 A HA 0.137 4.410 4.320 -0.077 0.000 0.239 248 A C 0.475 178.041 177.584 -0.031 0.000 1.068 248 A CA 0.185 52.210 52.037 -0.020 0.000 0.766 248 A CB -0.417 18.566 19.000 -0.028 0.000 1.003 248 A HN 0.434 nan 8.150 nan 0.000 0.497 249 Q N 0.839 120.607 119.800 -0.053 0.000 2.297 249 Q HA 0.460 4.754 4.340 -0.077 0.000 0.269 249 Q C -2.551 173.421 176.000 -0.045 0.000 1.051 249 Q CA -2.151 53.629 55.803 -0.038 0.000 0.869 249 Q CB 0.254 28.983 28.738 -0.016 0.000 1.346 249 Q HN 0.466 nan 8.270 nan 0.000 0.457 250 P HA -0.052 nan 4.420 nan 0.000 0.261 250 P C 0.539 177.819 177.300 -0.033 0.000 1.183 250 P CA 0.030 63.111 63.100 -0.033 0.000 0.761 250 P CB 0.412 32.099 31.700 -0.022 0.000 0.785 251 L N 4.462 125.654 121.223 -0.051 0.000 2.141 251 L HA -0.114 4.180 4.340 -0.077 0.000 0.209 251 L C 1.135 177.996 176.870 -0.014 0.000 1.094 251 L CA 1.561 56.366 54.840 -0.059 0.000 0.763 251 L CB -0.755 41.254 42.059 -0.083 0.000 0.908 251 L HN 0.407 nan 8.230 nan 0.000 0.437 252 K N -0.838 119.556 120.400 -0.010 0.000 1.867 252 K HA -0.405 3.869 4.320 -0.077 0.000 0.140 252 K C 0.613 177.220 176.600 0.012 0.000 1.408 252 K CA 1.811 58.100 56.287 0.005 0.000 0.461 252 K CB -1.341 31.169 32.500 0.016 0.000 0.594 252 K HN 0.445 nan 8.250 nan 0.000 0.888 253 N N 2.154 120.869 118.700 0.025 0.000 3.243 253 N HA 0.027 4.721 4.740 -0.077 0.000 0.310 253 N C -0.847 174.690 175.510 0.045 0.000 1.313 253 N CA 0.051 53.119 53.050 0.030 0.000 1.204 253 N CB 0.103 38.608 38.487 0.030 0.000 1.483 253 N HN 0.160 nan 8.380 nan 0.000 0.553 254 R N 0.464 120.990 120.500 0.043 0.000 2.808 254 R HA 0.351 4.644 4.340 -0.077 0.000 0.272 254 R C -1.110 175.219 176.300 0.048 0.000 0.995 254 R CA -0.685 55.456 56.100 0.068 0.000 0.917 254 R CB 2.063 32.428 30.300 0.108 0.000 1.217 254 R HN 0.295 nan 8.270 nan 0.000 0.471 255 Q N 1.545 121.389 119.800 0.074 0.000 2.337 255 Q HA 0.460 4.754 4.340 -0.077 0.000 0.270 255 Q C -0.842 175.218 176.000 0.100 0.000 1.043 255 Q CA -0.636 55.202 55.803 0.059 0.000 0.794 255 Q CB 2.837 31.605 28.738 0.050 0.000 1.281 255 Q HN 0.420 nan 8.270 nan 0.000 0.446 256 I N 2.976 123.590 120.570 0.072 0.000 2.342 256 I HA 0.263 4.386 4.170 -0.077 0.000 0.291 256 I C -0.069 176.135 176.117 0.146 0.000 1.010 256 I CA -0.605 60.777 61.300 0.136 0.000 1.308 256 I CB 0.617 38.638 38.000 0.035 0.000 1.400 256 I HN 0.224 nan 8.210 nan 0.000 0.488 257 K N 5.097 125.612 120.400 0.191 0.000 2.123 257 K HA 0.728 5.002 4.320 -0.077 0.000 0.259 257 K C -0.564 176.117 176.600 0.135 0.000 0.960 257 K CA -0.591 55.764 56.287 0.113 0.000 0.872 257 K CB 2.175 34.713 32.500 0.063 0.000 1.079 257 K HN 0.647 nan 8.250 nan 0.000 0.440 258 A N 0.751 123.548 122.820 -0.037 0.000 2.324 258 A HA 0.354 4.628 4.320 -0.077 0.000 0.330 258 A C 0.818 178.167 177.584 -0.393 0.000 1.165 258 A CA -0.427 51.433 52.037 -0.296 0.000 0.813 258 A CB 0.674 19.287 19.000 -0.645 0.000 1.197 258 A HN 0.721 nan 8.150 nan 0.000 0.484 259 S N 0.620 115.996 115.700 -0.541 0.000 2.558 259 S HA 0.283 4.707 4.470 -0.077 0.000 0.217 259 S C 0.260 174.883 174.600 0.038 0.000 0.975 259 S CA 0.222 58.163 58.200 -0.431 0.000 0.912 259 S CB -0.720 61.806 63.200 -1.123 0.000 0.776 259 S HN 0.916 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.923 119.950 -0.044 0.000 2.286 260 F HA 0.000 4.481 4.527 -0.077 0.000 0.279 260 F CA 0.000 57.955 58.000 -0.074 0.000 1.383 260 F CB 0.000 38.890 39.000 -0.183 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574