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 2cbe_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 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 0.000 175.399 175.328 0.119 0.000 0.993 3 H CA 0.000 56.054 56.048 0.010 0.000 1.023 3 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 4 H N 1.696 120.549 119.070 -0.361 0.000 2.511 4 H HA 0.169 4.691 4.556 -0.056 0.000 0.346 4 H C -0.108 175.155 175.328 -0.109 0.000 1.128 4 H CA -0.124 55.783 56.048 -0.234 0.000 1.342 4 H CB 0.133 29.751 29.762 -0.241 0.000 1.470 4 H HN 0.502 nan 8.280 nan 0.000 0.546 5 W N 3.047 124.254 121.300 -0.154 0.000 2.187 5 W HA 0.431 5.080 4.660 -0.017 0.000 0.348 5 W C -0.444 175.945 176.519 -0.216 0.000 1.282 5 W CA -0.010 57.191 57.345 -0.241 0.000 1.271 5 W CB -0.118 28.913 29.460 -0.714 0.000 1.170 5 W HN 0.642 nan 8.180 nan 0.000 0.583 6 G N 1.792 110.645 108.800 0.088 0.000 2.604 6 G HA2 0.363 4.291 3.960 -0.054 0.000 0.242 6 G HA3 0.363 4.291 3.960 -0.054 0.000 0.242 6 G C -1.815 173.023 174.900 -0.103 0.000 1.208 6 G CA -0.728 44.249 45.100 -0.205 0.000 0.912 6 G HN 0.473 nan 8.290 nan 0.000 0.502 7 Y N 0.878 121.146 120.300 -0.052 0.000 2.682 7 Y HA 0.476 4.986 4.550 -0.067 0.000 0.251 7 Y C 1.476 177.321 175.900 -0.091 0.000 1.172 7 Y CA -0.203 57.883 58.100 -0.024 0.000 1.186 7 Y CB 0.984 39.422 38.460 -0.036 0.000 1.216 7 Y HN 0.656 nan 8.280 nan 0.000 0.540 8 G N 0.151 108.958 108.800 0.012 0.000 2.557 8 G HA2 0.155 4.083 3.960 -0.054 0.000 0.292 8 G HA3 0.155 4.083 3.960 -0.054 0.000 0.292 8 G C 0.845 175.736 174.900 -0.016 0.000 1.237 8 G CA -0.358 44.745 45.100 0.004 0.000 0.978 8 G HN 0.143 nan 8.290 nan 0.000 0.498 9 K N -1.068 119.292 120.400 -0.067 0.000 2.097 9 K HA -0.078 4.209 4.320 -0.054 0.000 0.206 9 K C 1.913 178.336 176.600 -0.295 0.000 1.049 9 K CA 1.758 57.928 56.287 -0.195 0.000 0.933 9 K CB -0.336 31.969 32.500 -0.324 0.000 0.717 9 K HN 0.646 nan 8.250 nan 0.000 0.442 10 H N -1.163 117.881 119.070 -0.044 0.000 2.562 10 H HA 0.140 4.663 4.556 -0.056 0.000 0.267 10 H C 0.289 175.302 175.328 -0.526 0.000 0.959 10 H CA 0.905 56.809 56.048 -0.241 0.000 1.204 10 H CB 0.261 29.947 29.762 -0.126 0.000 1.430 10 H HN 0.410 nan 8.280 nan 0.000 0.545 11 N N -0.407 118.210 118.700 -0.138 0.000 2.184 11 N HA 0.098 4.806 4.740 -0.054 0.000 0.234 11 N C 0.629 176.292 175.510 0.255 0.000 1.282 11 N CA 0.167 53.226 53.050 0.015 0.000 0.877 11 N CB -0.059 38.479 38.487 0.084 0.000 1.184 11 N HN 0.138 nan 8.380 nan 0.000 0.510 12 G N 1.318 110.227 108.800 0.183 0.000 2.683 12 G HA2 0.269 4.197 3.960 -0.054 0.000 0.260 12 G HA3 0.269 4.197 3.960 -0.054 0.000 0.260 12 G C -1.412 173.225 174.900 -0.437 0.000 1.238 12 G CA -0.973 44.132 45.100 0.009 0.000 0.934 12 G HN -0.038 nan 8.290 nan 0.000 0.534 13 P HA -0.106 nan 4.420 nan 0.000 0.217 13 P C 1.440 178.229 177.300 -0.852 0.000 1.148 13 P CA 0.999 63.059 63.100 -1.733 0.000 0.828 13 P CB 0.242 31.132 31.700 -1.349 0.000 0.783 14 E N -1.642 118.294 120.200 -0.440 0.000 2.347 14 E HA -0.138 4.180 4.350 -0.054 0.000 0.196 14 E C 1.582 178.074 176.600 -0.179 0.000 1.008 14 E CA 0.893 57.126 56.400 -0.277 0.000 0.852 14 E CB -0.663 28.860 29.700 -0.296 0.000 0.783 14 E HN 0.541 nan 8.360 nan 0.000 0.505 15 H N -2.144 116.921 119.070 -0.008 0.000 2.648 15 H HA 0.022 4.547 4.556 -0.052 0.000 0.265 15 H C 1.154 176.594 175.328 0.186 0.000 0.961 15 H CA -0.069 56.038 56.048 0.099 0.000 1.185 15 H CB 0.193 30.030 29.762 0.126 0.000 1.449 15 H HN 0.201 nan 8.280 nan 0.000 0.523 16 W N 1.829 123.229 121.300 0.167 0.000 2.350 16 W HA -0.153 4.476 4.660 -0.051 0.000 0.289 16 W C 2.398 179.007 176.519 0.151 0.000 1.215 16 W CA 1.364 58.805 57.345 0.160 0.000 1.236 16 W CB -1.264 28.228 29.460 0.054 0.000 1.130 16 W HN 0.575 nan 8.180 nan 0.000 0.541 17 H N -0.660 118.592 119.070 0.303 0.000 2.457 17 H HA -0.068 4.457 4.556 -0.053 0.000 0.297 17 H C 1.879 177.279 175.328 0.119 0.000 1.092 17 H CA 1.935 58.091 56.048 0.181 0.000 1.309 17 H CB -0.686 29.134 29.762 0.097 0.000 1.382 17 H HN 0.032 nan 8.280 nan 0.000 0.535 18 K N 0.016 120.117 120.400 -0.498 0.000 2.057 18 K HA -0.123 4.165 4.320 -0.054 0.000 0.207 18 K C 1.229 177.719 176.600 -0.184 0.000 1.049 18 K CA 1.582 57.681 56.287 -0.313 0.000 0.931 18 K CB 0.108 32.443 32.500 -0.274 0.000 0.714 18 K HN 0.446 nan 8.250 nan 0.000 0.440 19 D N -0.971 119.308 120.400 -0.201 0.000 2.301 19 D HA 0.029 4.637 4.640 -0.054 0.000 0.206 19 D C -0.285 175.463 176.300 -0.919 0.000 0.979 19 D CA 0.704 54.387 54.000 -0.528 0.000 0.874 19 D CB 0.463 40.922 40.800 -0.569 0.000 0.968 19 D HN 0.023 nan 8.370 nan 0.000 0.510 20 F N 0.131 120.095 119.950 0.023 0.000 2.686 20 F HA 0.301 4.795 4.527 -0.055 0.000 0.365 20 F C -1.878 173.954 175.800 0.054 0.000 1.196 20 F CA -2.018 55.985 58.000 0.004 0.000 1.198 20 F CB 1.877 40.835 39.000 -0.070 0.000 1.454 20 F HN -0.245 nan 8.300 nan 0.000 0.539 21 P HA -0.172 nan 4.420 nan 0.000 0.220 21 P C 1.963 179.346 177.300 0.139 0.000 1.144 21 P CA 1.216 64.395 63.100 0.132 0.000 0.800 21 P CB 0.412 32.157 31.700 0.074 0.000 0.772 22 I N -1.060 119.595 120.570 0.143 0.000 3.010 22 I HA -0.194 3.943 4.170 -0.054 0.000 0.271 22 I C 1.798 177.989 176.117 0.124 0.000 1.293 22 I CA 0.475 61.843 61.300 0.114 0.000 1.452 22 I CB -0.158 37.898 38.000 0.093 0.000 1.082 22 I HN -0.085 nan 8.210 nan 0.000 0.484 23 A N 0.317 123.241 122.820 0.173 0.000 2.024 23 A HA -0.188 4.100 4.320 -0.054 0.000 0.220 23 A C 1.942 179.594 177.584 0.112 0.000 1.164 23 A CA 1.323 53.468 52.037 0.179 0.000 0.643 23 A CB -0.248 18.918 19.000 0.276 0.000 0.806 23 A HN 0.411 nan 8.150 nan 0.000 0.451 24 K N 0.073 120.530 120.400 0.094 0.000 2.576 24 K HA 0.217 4.505 4.320 -0.054 0.000 0.209 24 K C 0.793 177.418 176.600 0.041 0.000 1.049 24 K CA 0.121 56.432 56.287 0.040 0.000 1.140 24 K CB 0.495 33.003 32.500 0.012 0.000 0.871 24 K HN 0.392 nan 8.250 nan 0.000 0.479 25 G N 0.839 109.673 108.800 0.057 0.000 2.653 25 G HA2 -0.033 3.894 3.960 -0.054 0.000 0.265 25 G HA3 -0.033 3.894 3.960 -0.054 0.000 0.265 25 G C 0.595 175.525 174.900 0.049 0.000 1.237 25 G CA -0.312 44.821 45.100 0.054 0.000 0.946 25 G HN 0.113 nan 8.290 nan 0.000 0.522 26 E N -0.630 119.600 120.200 0.050 0.000 2.442 26 E HA -0.020 4.297 4.350 -0.054 0.000 0.195 26 E C 1.303 177.946 176.600 0.072 0.000 1.030 26 E CA 0.341 56.772 56.400 0.052 0.000 0.869 26 E CB 0.298 30.026 29.700 0.046 0.000 0.857 26 E HN 0.652 nan 8.360 nan 0.000 0.505 27 R N 0.456 121.009 120.500 0.089 0.000 2.701 27 R HA 0.267 4.575 4.340 -0.054 0.000 0.281 27 R C -0.101 176.291 176.300 0.153 0.000 1.367 27 R CA -0.415 55.762 56.100 0.129 0.000 1.510 27 R CB 0.361 30.739 30.300 0.131 0.000 1.306 27 R HN -0.248 nan 8.270 nan 0.000 0.682 28 Q N 0.801 120.679 119.800 0.130 0.000 2.260 28 Q HA 0.424 4.731 4.340 -0.054 0.000 0.242 28 Q C -0.460 175.628 176.000 0.147 0.000 0.932 28 Q CA -0.219 55.661 55.803 0.129 0.000 0.891 28 Q CB 2.154 30.943 28.738 0.086 0.000 1.222 28 Q HN 0.363 nan 8.270 nan 0.000 0.453 29 S N 1.996 117.779 115.700 0.139 0.000 2.600 29 S HA 0.671 5.109 4.470 -0.054 0.000 0.300 29 S C -2.337 172.234 174.600 -0.050 0.000 1.087 29 S CA -1.134 57.096 58.200 0.051 0.000 0.965 29 S CB 2.015 65.253 63.200 0.063 0.000 1.089 29 S HN 0.443 nan 8.310 nan 0.000 0.496 30 P HA 0.492 nan 4.420 nan 0.000 0.293 30 P C -0.927 176.189 177.300 -0.307 0.000 1.304 30 P CA -0.431 62.317 63.100 -0.587 0.000 0.767 30 P CB 0.514 31.720 31.700 -0.822 0.000 1.247 31 V N -4.368 115.362 119.914 -0.306 0.000 3.160 31 V HA 0.569 4.657 4.120 -0.054 0.000 0.310 31 V C -0.824 175.180 176.094 -0.150 0.000 1.181 31 V CA -1.096 61.071 62.300 -0.221 0.000 1.047 31 V CB 1.475 33.082 31.823 -0.359 0.000 1.068 31 V HN 0.407 nan 8.190 nan 0.000 0.441 32 D N 0.846 121.159 120.400 -0.145 0.000 2.264 32 D HA 0.433 5.040 4.640 -0.054 0.000 0.250 32 D C -0.361 175.826 176.300 -0.188 0.000 1.113 32 D CA -0.118 53.808 54.000 -0.123 0.000 0.871 32 D CB 0.877 41.615 40.800 -0.104 0.000 1.167 32 D HN 0.637 nan 8.370 nan 0.000 0.447 33 I N 3.486 123.918 120.570 -0.231 0.000 2.291 33 I HA 0.114 4.252 4.170 -0.054 0.000 0.292 33 I C 0.046 175.962 176.117 -0.336 0.000 1.064 33 I CA -0.560 60.504 61.300 -0.393 0.000 1.269 33 I CB 0.831 38.415 38.000 -0.693 0.000 1.418 33 I HN 0.366 nan 8.210 nan 0.000 0.485 34 D N 5.080 125.335 120.400 -0.242 0.000 2.339 34 D HA 0.024 4.631 4.640 -0.054 0.000 0.241 34 D C 1.419 177.618 176.300 -0.170 0.000 1.183 34 D CA -0.245 53.668 54.000 -0.145 0.000 0.859 34 D CB 1.284 42.040 40.800 -0.073 0.000 1.067 34 D HN 0.650 nan 8.370 nan 0.000 0.484 35 T N 1.293 115.720 114.554 -0.210 0.000 2.915 35 T HA -0.165 4.153 4.350 -0.054 0.000 0.269 35 T C 1.359 175.918 174.700 -0.236 0.000 1.071 35 T CA 0.982 62.959 62.100 -0.205 0.000 1.132 35 T CB -0.249 68.519 68.868 -0.166 0.000 0.878 35 T HN 0.489 nan 8.240 nan 0.000 0.479 36 H N 0.031 119.118 119.070 0.028 0.000 2.551 36 H HA 0.231 4.755 4.556 -0.054 0.000 0.266 36 H C 1.659 176.995 175.328 0.014 0.000 0.964 36 H CA 0.968 57.032 56.048 0.026 0.000 1.180 36 H CB 0.191 29.962 29.762 0.014 0.000 1.408 36 H HN 0.399 nan 8.280 nan 0.000 0.563 37 T N 0.106 114.703 114.554 0.072 0.000 3.001 37 T HA 0.281 4.598 4.350 -0.054 0.000 0.251 37 T C 0.953 175.666 174.700 0.023 0.000 1.040 37 T CA 0.044 62.168 62.100 0.040 0.000 0.985 37 T CB 0.142 69.022 68.868 0.021 0.000 1.011 37 T HN 0.307 nan 8.240 nan 0.000 0.509 38 A N 2.042 124.871 122.820 0.016 0.000 2.477 38 A HA 0.454 4.742 4.320 -0.054 0.000 0.246 38 A C 0.364 177.979 177.584 0.052 0.000 1.078 38 A CA -0.032 52.032 52.037 0.045 0.000 0.770 38 A CB 0.246 19.313 19.000 0.112 0.000 1.011 38 A HN 0.003 nan 8.150 nan 0.000 0.494 39 K N 2.219 122.648 120.400 0.049 0.000 2.234 39 K HA 0.205 4.492 4.320 -0.054 0.000 0.277 39 K C -1.084 175.527 176.600 0.019 0.000 1.038 39 K CA -0.476 55.833 56.287 0.036 0.000 0.888 39 K CB 0.525 33.036 32.500 0.018 0.000 1.091 39 K HN 0.637 nan 8.250 nan 0.000 0.467 40 Y N 3.245 123.486 120.300 -0.098 0.000 2.526 40 Y HA 0.082 4.599 4.550 -0.054 0.000 0.330 40 Y C -0.287 175.557 175.900 -0.093 0.000 1.156 40 Y CA -0.183 57.825 58.100 -0.152 0.000 1.419 40 Y CB 0.519 38.886 38.460 -0.156 0.000 1.250 40 Y HN 0.490 nan 8.280 nan 0.000 0.540 41 D N 9.005 128.968 120.400 -0.728 0.000 2.454 41 D HA 0.265 4.873 4.640 -0.054 0.000 0.247 41 D C -2.183 173.672 176.300 -0.742 0.000 1.129 41 D CA -2.465 51.193 54.000 -0.570 0.000 0.877 41 D CB 1.720 42.371 40.800 -0.249 0.000 1.082 41 D HN 0.398 nan 8.370 nan 0.000 0.537 42 P HA -0.094 nan 4.420 nan 0.000 0.230 42 P C 0.934 178.114 177.300 -0.201 0.000 1.158 42 P CA 0.500 63.318 63.100 -0.470 0.000 0.769 42 P CB 0.268 31.828 31.700 -0.234 0.000 0.807 43 S N -1.311 114.279 115.700 -0.183 0.000 2.558 43 S HA 0.069 4.507 4.470 -0.054 0.000 0.217 43 S C 0.895 175.457 174.600 -0.062 0.000 0.975 43 S CA -0.341 57.804 58.200 -0.091 0.000 0.912 43 S CB -0.914 62.243 63.200 -0.071 0.000 0.776 43 S HN 0.034 nan 8.310 nan 0.000 0.526 44 L N 2.331 123.503 121.223 -0.085 0.000 2.416 44 L HA 0.304 4.612 4.340 -0.054 0.000 0.272 44 L C 0.300 177.188 176.870 0.030 0.000 1.161 44 L CA -0.261 54.579 54.840 -0.001 0.000 0.845 44 L CB 0.772 42.827 42.059 -0.007 0.000 1.119 44 L HN 0.207 nan 8.230 nan 0.000 0.464 45 K N 3.567 124.009 120.400 0.070 0.000 2.090 45 K HA 0.432 4.720 4.320 -0.054 0.000 0.249 45 K C -2.371 174.304 176.600 0.125 0.000 0.995 45 K CA -1.756 54.568 56.287 0.062 0.000 0.914 45 K CB 0.314 32.831 32.500 0.029 0.000 1.057 45 K HN 0.277 nan 8.250 nan 0.000 0.462 46 P HA 0.041 nan 4.420 nan 0.000 0.271 46 P C -0.536 176.797 177.300 0.056 0.000 1.218 46 P CA -0.112 63.051 63.100 0.105 0.000 0.780 46 P CB 0.457 32.180 31.700 0.039 0.000 0.901 47 L N 1.222 122.471 121.223 0.043 0.000 2.452 47 L HA 0.251 4.559 4.340 -0.054 0.000 0.267 47 L C 0.830 177.632 176.870 -0.113 0.000 1.188 47 L CA 0.309 55.082 54.840 -0.110 0.000 0.821 47 L CB 0.575 42.520 42.059 -0.189 0.000 1.102 47 L HN 0.363 nan 8.230 nan 0.000 0.470 48 S N 1.719 117.326 115.700 -0.154 0.000 2.640 48 S HA 0.493 4.931 4.470 -0.054 0.000 0.320 48 S C -0.817 173.651 174.600 -0.220 0.000 1.097 48 S CA -0.596 57.514 58.200 -0.149 0.000 1.092 48 S CB 0.963 64.098 63.200 -0.108 0.000 0.988 48 S HN 0.260 nan 8.310 nan 0.000 0.470 49 V N 5.152 124.904 119.914 -0.271 0.000 2.334 49 V HA 0.465 4.553 4.120 -0.054 0.000 0.281 49 V C -0.287 175.579 176.094 -0.379 0.000 1.016 49 V CA -0.559 61.459 62.300 -0.470 0.000 0.832 49 V CB 1.437 32.892 31.823 -0.614 0.000 0.999 49 V HN 0.883 nan 8.190 nan 0.000 0.439 50 S N 5.423 120.971 115.700 -0.253 0.000 2.516 50 S HA 0.473 4.911 4.470 -0.054 0.000 0.268 50 S C -0.349 174.329 174.600 0.129 0.000 1.251 50 S CA -0.426 57.732 58.200 -0.070 0.000 1.153 50 S CB 0.272 63.462 63.200 -0.017 0.000 1.009 50 S HN 0.642 nan 8.310 nan 0.000 0.479 51 Y N 1.797 122.080 120.300 -0.028 0.000 2.612 51 Y HA 0.131 4.651 4.550 -0.051 0.000 0.250 51 Y C 1.678 177.572 175.900 -0.011 0.000 1.175 51 Y CA -1.540 56.544 58.100 -0.027 0.000 1.205 51 Y CB -0.208 38.228 38.460 -0.039 0.000 1.201 51 Y HN 0.594 nan 8.280 nan 0.000 0.532 52 D N -0.666 119.814 120.400 0.134 0.000 2.263 52 D HA -0.168 4.439 4.640 -0.054 0.000 0.208 52 D C 0.840 177.181 176.300 0.067 0.000 0.971 52 D CA 1.081 55.127 54.000 0.075 0.000 0.867 52 D CB 0.065 40.889 40.800 0.040 0.000 0.929 52 D HN 0.305 nan 8.370 nan 0.000 0.492 53 Q N 0.215 120.061 119.800 0.076 0.000 2.198 53 Q HA 0.341 4.649 4.340 -0.054 0.000 0.209 53 Q C 0.280 176.330 176.000 0.083 0.000 0.848 53 Q CA -0.231 55.612 55.803 0.065 0.000 0.974 53 Q CB 1.077 29.847 28.738 0.054 0.000 1.115 53 Q HN 0.287 nan 8.270 nan 0.000 0.494 54 A N 1.352 124.231 122.820 0.098 0.000 2.565 54 A HA 0.160 4.448 4.320 -0.054 0.000 0.237 54 A C 0.110 177.822 177.584 0.213 0.000 1.053 54 A CA 0.630 52.750 52.037 0.139 0.000 0.755 54 A CB 0.182 19.233 19.000 0.083 0.000 0.980 54 A HN 0.073 nan 8.150 nan 0.000 0.506 55 T N 2.905 117.631 114.554 0.287 0.000 2.893 55 T HA 0.441 4.759 4.350 -0.054 0.000 0.324 55 T C 0.257 175.044 174.700 0.145 0.000 1.082 55 T CA -0.107 62.103 62.100 0.184 0.000 0.983 55 T CB 0.394 69.327 68.868 0.110 0.000 1.005 55 T HN 0.872 nan 8.240 nan 0.000 0.475 56 S N 3.149 118.818 115.700 -0.053 0.000 2.601 56 S HA 0.554 4.991 4.470 -0.054 0.000 0.271 56 S C 0.855 175.309 174.600 -0.242 0.000 1.305 56 S CA -0.890 56.998 58.200 -0.519 0.000 1.022 56 S CB 1.146 64.029 63.200 -0.528 0.000 0.940 56 S HN 0.577 nan 8.310 nan 0.000 0.525 57 L N -0.016 121.059 121.223 -0.246 0.000 2.663 57 L HA 0.476 4.783 4.340 -0.054 0.000 0.218 57 L C 1.063 177.903 176.870 -0.050 0.000 1.043 57 L CA 0.066 54.842 54.840 -0.106 0.000 0.876 57 L CB 0.259 42.272 42.059 -0.076 0.000 1.263 57 L HN 0.691 nan 8.230 nan 0.000 0.486 58 R N -0.185 120.276 120.500 -0.064 0.000 2.710 58 R HA 0.558 4.865 4.340 -0.054 0.000 0.270 58 R C -2.013 174.238 176.300 -0.082 0.000 1.021 58 R CA -0.563 55.524 56.100 -0.022 0.000 0.889 58 R CB 2.842 33.111 30.300 -0.051 0.000 1.243 58 R HN -0.019 nan 8.270 nan 0.000 0.464 59 I N 3.427 123.927 120.570 -0.116 0.000 2.545 59 I HA 0.531 4.669 4.170 -0.054 0.000 0.292 59 I C -1.824 174.204 176.117 -0.148 0.000 1.040 59 I CA -1.080 60.074 61.300 -0.245 0.000 1.068 59 I CB 1.797 39.454 38.000 -0.572 0.000 1.251 59 I HN 0.614 nan 8.210 nan 0.000 0.424 60 L N 7.509 128.678 121.223 -0.089 0.000 2.422 60 L HA 0.548 4.855 4.340 -0.054 0.000 0.264 60 L C -1.439 175.435 176.870 0.007 0.000 0.984 60 L CA -0.348 54.463 54.840 -0.049 0.000 0.819 60 L CB 1.861 43.894 42.059 -0.044 0.000 1.330 60 L HN 0.620 nan 8.230 nan 0.000 0.410 61 N N 2.524 121.222 118.700 -0.004 0.000 2.414 61 N HA 0.203 4.911 4.740 -0.054 0.000 0.256 61 N C -0.272 175.234 175.510 -0.007 0.000 1.029 61 N CA -0.174 52.891 53.050 0.025 0.000 0.948 61 N CB 0.727 39.213 38.487 -0.002 0.000 1.102 61 N HN 0.797 nan 8.380 nan 0.000 0.496 62 N N 2.953 121.651 118.700 -0.003 0.000 2.203 62 N HA 0.179 4.886 4.740 -0.054 0.000 0.207 62 N C 0.988 176.350 175.510 -0.246 0.000 1.130 62 N CA 0.272 53.290 53.050 -0.052 0.000 0.861 62 N CB 0.168 38.676 38.487 0.035 0.000 1.005 62 N HN 0.640 nan 8.380 nan 0.000 0.507 63 G N -0.123 108.537 108.800 -0.233 0.000 2.217 63 G HA2 -0.316 3.612 3.960 -0.054 0.000 0.246 63 G HA3 -0.316 3.612 3.960 -0.054 0.000 0.246 63 G C 0.494 175.128 174.900 -0.443 0.000 0.990 63 G CA 0.561 45.432 45.100 -0.382 0.000 0.627 63 G HN 0.626 nan 8.290 nan 0.000 0.522 64 H N -0.407 118.761 119.070 0.162 0.000 3.400 64 H HA 0.723 5.287 4.556 0.014 0.000 0.251 64 H C 1.095 176.556 175.328 0.221 0.000 1.040 64 H CA 0.925 57.147 56.048 0.291 0.000 1.175 64 H CB 0.715 30.617 29.762 0.233 0.000 1.487 64 H HN 1.080 nan 8.280 nan 0.000 0.505 65 A N 0.597 123.532 122.820 0.192 0.000 2.573 65 A HA 0.530 4.818 4.320 -0.054 0.000 0.310 65 A C -1.820 175.887 177.584 0.204 0.000 1.142 65 A CA -0.781 51.337 52.037 0.134 0.000 0.620 65 A CB 0.340 19.326 19.000 -0.024 0.000 1.382 65 A HN 0.203 nan 8.150 nan 0.000 0.545 66 F N 0.291 120.327 119.950 0.144 0.000 2.507 66 F HA 0.743 5.225 4.527 -0.075 0.000 0.325 66 F C -0.602 175.209 175.800 0.019 0.000 1.116 66 F CA -0.810 57.198 58.000 0.014 0.000 0.930 66 F CB 1.185 40.128 39.000 -0.095 0.000 1.146 66 F HN 0.472 nan 8.300 nan 0.000 0.447 67 N N 2.525 121.257 118.700 0.053 0.000 2.400 67 N HA 0.546 5.254 4.740 -0.054 0.000 0.288 67 N C -1.479 173.932 175.510 -0.165 0.000 1.024 67 N CA -0.989 52.028 53.050 -0.056 0.000 0.894 67 N CB 2.566 41.024 38.487 -0.048 0.000 1.173 67 N HN 0.428 nan 8.380 nan 0.000 0.487 68 V N 2.283 121.954 119.914 -0.405 0.000 2.383 68 V HA 0.198 4.286 4.120 -0.054 0.000 0.275 68 V C -0.006 175.859 176.094 -0.382 0.000 1.036 68 V CA -0.349 61.615 62.300 -0.561 0.000 0.889 68 V CB 1.005 32.201 31.823 -1.046 0.000 0.985 68 V HN 0.668 nan 8.190 nan 0.000 0.459 69 E N 3.781 123.800 120.200 -0.302 0.000 2.202 69 E HA 0.643 4.960 4.350 -0.054 0.000 0.272 69 E C -1.417 174.997 176.600 -0.310 0.000 0.951 69 E CA -0.427 55.880 56.400 -0.155 0.000 0.813 69 E CB 2.056 31.697 29.700 -0.099 0.000 1.151 69 E HN 0.494 nan 8.360 nan 0.000 0.398 70 F N 0.532 120.470 119.950 -0.021 0.000 2.579 70 F HA 0.197 4.692 4.527 -0.053 0.000 0.324 70 F C 0.217 176.035 175.800 0.031 0.000 1.058 70 F CA -1.035 56.972 58.000 0.011 0.000 0.944 70 F CB 1.334 40.332 39.000 -0.002 0.000 1.245 70 F HN 0.302 nan 8.300 nan 0.000 0.477 71 D N 1.516 122.041 120.400 0.209 0.000 2.343 71 D HA 0.080 4.687 4.640 -0.054 0.000 0.255 71 D C -0.126 176.287 176.300 0.189 0.000 1.187 71 D CA -0.059 54.033 54.000 0.154 0.000 0.875 71 D CB 0.581 41.449 40.800 0.113 0.000 1.136 71 D HN 0.554 nan 8.370 nan 0.000 0.469 72 D N 1.121 121.648 120.400 0.211 0.000 2.670 72 D HA -0.038 4.569 4.640 -0.054 0.000 0.255 72 D C 0.619 177.078 176.300 0.265 0.000 1.286 72 D CA -0.239 53.911 54.000 0.250 0.000 0.830 72 D CB -0.372 40.688 40.800 0.433 0.000 1.065 72 D HN 0.193 nan 8.370 nan 0.000 0.486 73 S N -1.077 114.732 115.700 0.182 0.000 2.562 73 S HA 0.065 4.503 4.470 -0.054 0.000 0.221 73 S C 0.706 175.379 174.600 0.122 0.000 0.975 73 S CA 0.014 58.310 58.200 0.161 0.000 0.918 73 S CB 0.024 63.292 63.200 0.114 0.000 0.772 73 S HN 0.309 nan 8.310 nan 0.000 0.531 74 Q N -0.179 119.676 119.800 0.091 0.000 2.590 74 Q HA 0.312 4.620 4.340 -0.054 0.000 0.295 74 Q C -1.836 174.174 176.000 0.016 0.000 0.973 74 Q CA -0.918 54.914 55.803 0.049 0.000 0.768 74 Q CB 0.956 29.721 28.738 0.044 0.000 1.479 74 Q HN -0.007 nan 8.270 nan 0.000 0.419 75 D N 1.381 121.776 120.400 -0.007 0.000 2.848 75 D HA 0.054 4.662 4.640 -0.054 0.000 0.232 75 D C 0.317 176.619 176.300 0.003 0.000 1.107 75 D CA 0.569 54.552 54.000 -0.028 0.000 1.020 75 D CB 0.249 41.025 40.800 -0.039 0.000 1.148 75 D HN 0.285 nan 8.370 nan 0.000 0.453 76 K N 0.179 120.591 120.400 0.020 0.000 2.044 76 K HA 0.136 4.424 4.320 -0.054 0.000 0.204 76 K C 0.740 177.374 176.600 0.056 0.000 1.045 76 K CA 0.579 56.892 56.287 0.043 0.000 0.951 76 K CB 0.429 32.967 32.500 0.062 0.000 0.738 76 K HN 0.112 nan 8.250 nan 0.000 0.443 77 A N 1.552 124.398 122.820 0.044 0.000 2.323 77 A HA 0.490 4.778 4.320 -0.054 0.000 0.305 77 A C -0.633 177.044 177.584 0.155 0.000 1.275 77 A CA -0.681 51.414 52.037 0.097 0.000 0.804 77 A CB 0.663 19.562 19.000 -0.168 0.000 1.152 77 A HN 0.053 nan 8.150 nan 0.000 0.487 78 V N 0.632 120.675 119.914 0.215 0.000 3.102 78 V HA 0.914 5.002 4.120 -0.054 0.000 0.312 78 V C -1.030 175.118 176.094 0.090 0.000 1.135 78 V CA -1.023 61.367 62.300 0.149 0.000 1.022 78 V CB 1.718 33.557 31.823 0.026 0.000 1.056 78 V HN 0.996 nan 8.190 nan 0.000 0.436 79 L N 2.773 123.988 121.223 -0.014 0.000 2.365 79 L HA 0.913 5.221 4.340 -0.054 0.000 0.273 79 L C -0.370 176.407 176.870 -0.154 0.000 1.000 79 L CA 0.021 54.723 54.840 -0.230 0.000 0.819 79 L CB 1.543 43.229 42.059 -0.622 0.000 1.284 79 L HN 1.128 nan 8.230 nan 0.000 0.418 80 K N 2.924 123.224 120.400 -0.166 0.000 2.507 80 K HA 0.906 5.194 4.320 -0.054 0.000 0.284 80 K C -0.112 176.408 176.600 -0.133 0.000 1.038 80 K CA -0.555 55.671 56.287 -0.101 0.000 0.903 80 K CB 0.860 33.333 32.500 -0.044 0.000 1.531 80 K HN 1.060 nan 8.250 nan 0.000 0.430 81 G N -0.403 108.343 108.800 -0.090 0.000 2.593 81 G HA2 0.151 4.079 3.960 -0.054 0.000 0.237 81 G HA3 0.151 4.079 3.960 -0.054 0.000 0.237 81 G C 0.613 175.446 174.900 -0.111 0.000 1.312 81 G CA 0.582 45.636 45.100 -0.078 0.000 0.896 81 G HN 1.906 nan 8.290 nan 0.000 0.574 82 G N -0.962 107.798 108.800 -0.067 0.000 2.574 82 G HA2 -0.002 3.926 3.960 -0.054 0.000 0.286 82 G HA3 -0.002 3.926 3.960 -0.054 0.000 0.286 82 G C -0.578 174.318 174.900 -0.007 0.000 1.212 82 G CA 1.527 46.586 45.100 -0.067 0.000 0.979 82 G HN 1.593 nan 8.290 nan 0.000 0.557 83 P HA 0.305 nan 4.420 nan 0.000 0.262 83 P C 0.540 177.806 177.300 -0.056 0.000 1.304 83 P CA 0.187 63.279 63.100 -0.015 0.000 0.859 83 P CB -0.006 31.697 31.700 0.004 0.000 1.310 84 L N 0.399 121.561 121.223 -0.102 0.000 2.357 84 L HA 0.406 4.714 4.340 -0.054 0.000 0.273 84 L C 0.197 177.085 176.870 0.029 0.000 1.080 84 L CA -0.611 54.190 54.840 -0.065 0.000 0.803 84 L CB 0.671 42.599 42.059 -0.219 0.000 1.174 84 L HN -0.226 nan 8.230 nan 0.000 0.443 85 D N 1.942 122.405 120.400 0.106 0.000 2.308 85 D HA 0.570 5.178 4.640 -0.054 0.000 0.242 85 D C 0.337 176.693 176.300 0.094 0.000 1.059 85 D CA 0.190 54.232 54.000 0.070 0.000 0.830 85 D CB 1.971 42.797 40.800 0.043 0.000 1.161 85 D HN 0.779 nan 8.370 nan 0.000 0.494 86 G N 1.696 110.516 108.800 0.034 0.000 2.712 86 G HA2 -0.124 3.804 3.960 -0.054 0.000 0.683 86 G HA3 -0.124 3.804 3.960 -0.054 0.000 0.683 86 G C -0.552 174.373 174.900 0.042 0.000 1.320 86 G CA -0.907 44.179 45.100 -0.023 0.000 0.847 86 G HN 0.466 nan 8.290 nan 0.000 0.553 87 T N 0.675 115.188 114.554 -0.069 0.000 2.829 87 T HA 0.626 4.944 4.350 -0.054 0.000 0.282 87 T C -0.960 173.658 174.700 -0.137 0.000 0.990 87 T CA 0.020 62.098 62.100 -0.037 0.000 1.028 87 T CB 1.315 70.124 68.868 -0.099 0.000 0.951 87 T HN 0.505 nan 8.240 nan 0.000 0.460 88 Y N 1.508 121.708 120.300 -0.167 0.000 2.331 88 Y HA 0.452 4.969 4.550 -0.055 0.000 0.334 88 Y C 0.722 176.526 175.900 -0.159 0.000 0.960 88 Y CA -1.017 56.979 58.100 -0.173 0.000 1.130 88 Y CB 1.349 39.734 38.460 -0.126 0.000 1.164 88 Y HN 0.362 nan 8.280 nan 0.000 0.458 89 R N 2.601 122.930 120.500 -0.285 0.000 2.349 89 R HA 0.380 4.688 4.340 -0.054 0.000 0.299 89 R C -0.932 175.282 176.300 -0.144 0.000 1.027 89 R CA -1.137 54.795 56.100 -0.279 0.000 0.958 89 R CB 1.223 31.134 30.300 -0.647 0.000 1.047 89 R HN 0.541 nan 8.270 nan 0.000 0.468 90 L N 4.095 125.263 121.223 -0.091 0.000 2.410 90 L HA 0.092 4.400 4.340 -0.054 0.000 0.273 90 L C 0.547 177.344 176.870 -0.123 0.000 1.144 90 L CA 0.817 55.437 54.840 -0.368 0.000 0.863 90 L CB 0.549 42.241 42.059 -0.611 0.000 1.140 90 L HN 0.799 nan 8.230 nan 0.000 0.463 91 I N 2.518 123.088 120.570 -0.000 0.000 3.565 91 I HA 0.194 4.332 4.170 -0.054 0.000 0.287 91 I C -0.258 175.957 176.117 0.164 0.000 1.193 91 I CA 0.058 61.465 61.300 0.178 0.000 1.402 91 I CB 0.290 38.465 38.000 0.292 0.000 1.284 91 I HN 0.885 nan 8.210 nan 0.000 0.454 92 Q N 0.397 120.262 119.800 0.109 0.000 2.578 92 Q HA 0.391 4.699 4.340 -0.054 0.000 0.284 92 Q C -1.261 174.852 176.000 0.188 0.000 0.960 92 Q CA -0.827 55.079 55.803 0.172 0.000 0.809 92 Q CB 1.398 30.172 28.738 0.061 0.000 1.462 92 Q HN 0.183 nan 8.270 nan 0.000 0.392 93 F N -1.042 119.004 119.950 0.161 0.000 2.577 93 F HA 0.921 5.419 4.527 -0.047 0.000 0.318 93 F C -0.684 175.096 175.800 -0.034 0.000 1.065 93 F CA -0.619 57.371 58.000 -0.016 0.000 0.929 93 F CB 1.883 40.834 39.000 -0.081 0.000 1.237 93 F HN 0.841 nan 8.300 nan 0.000 0.468 94 H N -0.536 118.567 119.070 0.055 0.000 2.960 94 H HA 0.600 5.128 4.556 -0.047 0.000 0.323 94 H C -2.275 172.862 175.328 -0.319 0.000 1.326 94 H CA -1.191 54.753 56.048 -0.173 0.000 1.124 94 H CB 1.606 31.280 29.762 -0.146 0.000 1.853 94 H HN 0.662 nan 8.280 nan 0.000 0.536 95 F N -0.162 119.673 119.950 -0.190 0.000 2.618 95 F HA 0.497 4.987 4.527 -0.061 0.000 0.332 95 F C 0.236 175.970 175.800 -0.110 0.000 1.061 95 F CA -0.629 57.345 58.000 -0.045 0.000 0.974 95 F CB 1.797 40.855 39.000 0.097 0.000 1.310 95 F HN 0.416 nan 8.300 nan 0.000 0.491 96 H N 0.037 119.401 119.070 0.491 0.000 2.667 96 H HA 0.345 4.872 4.556 -0.049 0.000 0.353 96 H C -1.509 174.122 175.328 0.504 0.000 1.072 96 H CA -0.890 55.336 56.048 0.296 0.000 1.214 96 H CB 2.097 31.996 29.762 0.227 0.000 1.600 96 H HN 0.806 nan 8.280 nan 0.000 0.527 97 W N 1.648 123.189 121.300 0.401 0.000 3.018 97 W HA 0.693 5.309 4.660 -0.073 0.000 0.352 97 W C -0.845 175.900 176.519 0.375 0.000 1.230 97 W CA -1.352 56.205 57.345 0.353 0.000 1.162 97 W CB 0.517 30.208 29.460 0.385 0.000 1.483 97 W HN 0.684 nan 8.180 nan 0.000 0.584 98 G N -0.214 108.887 108.800 0.503 0.000 2.552 98 G HA2 0.423 4.351 3.960 -0.054 0.000 0.324 98 G HA3 0.423 4.351 3.960 -0.054 0.000 0.324 98 G C 0.272 175.406 174.900 0.391 0.000 1.217 98 G CA -0.415 44.928 45.100 0.404 0.000 0.989 98 G HN 0.929 nan 8.290 nan 0.000 0.490 99 S N -1.300 114.583 115.700 0.305 0.000 2.496 99 S HA 0.232 4.670 4.470 -0.054 0.000 0.224 99 S C 0.657 175.365 174.600 0.180 0.000 0.996 99 S CA 0.226 58.566 58.200 0.233 0.000 0.927 99 S CB -0.372 62.943 63.200 0.192 0.000 0.774 99 S HN 0.337 nan 8.310 nan 0.000 0.524 100 L N 0.458 121.779 121.223 0.163 0.000 2.376 100 L HA 0.515 4.823 4.340 -0.054 0.000 0.258 100 L C -0.103 176.822 176.870 0.091 0.000 1.013 100 L CA -0.928 53.977 54.840 0.108 0.000 0.822 100 L CB 1.348 43.458 42.059 0.085 0.000 1.388 100 L HN -0.232 nan 8.230 nan 0.000 0.413 101 D N 1.171 121.605 120.400 0.056 0.000 2.263 101 D HA -0.079 4.528 4.640 -0.054 0.000 0.208 101 D C 1.708 178.015 176.300 0.012 0.000 0.971 101 D CA 1.337 55.360 54.000 0.038 0.000 0.867 101 D CB 0.094 40.906 40.800 0.019 0.000 0.929 101 D HN 0.824 nan 8.370 nan 0.000 0.492 102 G N -0.098 108.701 108.800 -0.002 0.000 2.985 102 G HA2 0.006 3.933 3.960 -0.054 0.000 0.209 102 G HA3 0.006 3.933 3.960 -0.054 0.000 0.209 102 G C 0.476 175.322 174.900 -0.089 0.000 1.165 102 G CA -0.055 45.015 45.100 -0.049 0.000 0.776 102 G HN 0.356 nan 8.290 nan 0.000 0.541 103 Q N -3.284 116.474 119.800 -0.069 0.000 2.565 103 Q HA 0.631 4.939 4.340 -0.054 0.000 0.294 103 Q C 0.182 176.053 176.000 -0.216 0.000 1.005 103 Q CA -0.514 55.154 55.803 -0.225 0.000 0.771 103 Q CB 1.579 30.214 28.738 -0.173 0.000 1.486 103 Q HN 0.371 nan 8.270 nan 0.000 0.422 104 G N 0.448 108.883 108.800 -0.609 0.000 3.006 104 G HA2 -0.179 3.749 3.960 -0.054 0.000 0.195 104 G HA3 -0.179 3.749 3.960 -0.054 0.000 0.195 104 G C 0.092 174.887 174.900 -0.175 0.000 1.034 104 G CA 0.076 45.008 45.100 -0.280 0.000 0.807 104 G HN 1.125 nan 8.290 nan 0.000 0.469 105 S N 0.426 116.054 115.700 -0.119 0.000 2.614 105 S HA 0.628 5.065 4.470 -0.054 0.000 0.265 105 S C 0.823 175.434 174.600 0.020 0.000 1.303 105 S CA 0.580 58.870 58.200 0.151 0.000 1.000 105 S CB 2.140 65.585 63.200 0.409 0.000 0.935 105 S HN 0.364 nan 8.310 nan 0.000 0.551 106 E N 0.418 120.718 120.200 0.166 0.000 2.065 106 E HA 0.044 4.362 4.350 -0.054 0.000 0.191 106 E C -0.125 176.444 176.600 -0.052 0.000 0.960 106 E CA 0.410 56.846 56.400 0.058 0.000 0.824 106 E CB -0.188 29.492 29.700 -0.032 0.000 0.793 106 E HN 0.760 nan 8.360 nan 0.000 0.459 107 H N 0.640 119.814 119.070 0.173 0.000 2.690 107 H HA 0.127 4.650 4.556 -0.054 0.000 0.365 107 H C 0.068 175.551 175.328 0.258 0.000 1.142 107 H CA 0.515 56.666 56.048 0.172 0.000 1.417 107 H CB 0.865 30.752 29.762 0.208 0.000 1.446 107 H HN 0.031 nan 8.280 nan 0.000 0.599 108 T N -1.125 113.548 114.554 0.198 0.000 2.906 108 T HA 0.596 4.914 4.350 -0.054 0.000 0.295 108 T C -0.886 173.793 174.700 -0.035 0.000 1.061 108 T CA -1.030 61.084 62.100 0.023 0.000 1.000 108 T CB 1.209 70.037 68.868 -0.066 0.000 1.103 108 T HN 0.279 nan 8.240 nan 0.000 0.486 109 V N 2.560 122.401 119.914 -0.121 0.000 2.378 109 V HA 0.352 4.439 4.120 -0.054 0.000 0.288 109 V C -0.399 175.613 176.094 -0.135 0.000 1.016 109 V CA -0.586 61.620 62.300 -0.155 0.000 0.840 109 V CB 0.785 32.558 31.823 -0.083 0.000 0.994 109 V HN 1.120 nan 8.190 nan 0.000 0.431 110 D N 4.887 125.205 120.400 -0.136 0.000 2.701 110 D HA -0.186 4.422 4.640 -0.054 0.000 0.235 110 D C 1.051 177.302 176.300 -0.082 0.000 1.155 110 D CA 0.985 54.937 54.000 -0.081 0.000 0.649 110 D CB -0.463 40.315 40.800 -0.037 0.000 1.050 110 D HN 0.856 nan 8.370 nan 0.000 0.425 111 K N -2.872 117.470 120.400 -0.097 0.000 3.547 111 K HA -0.257 4.031 4.320 -0.054 0.000 0.309 111 K C 0.557 177.075 176.600 -0.137 0.000 1.324 111 K CA 1.155 57.383 56.287 -0.098 0.000 0.988 111 K CB -1.308 31.149 32.500 -0.072 0.000 1.261 111 K HN 0.520 nan 8.250 nan 0.000 0.444 112 K N 2.405 122.697 120.400 -0.181 0.000 2.339 112 K HA 0.129 4.417 4.320 -0.054 0.000 0.286 112 K C -0.293 176.091 176.600 -0.359 0.000 1.050 112 K CA 0.149 56.263 56.287 -0.287 0.000 0.956 112 K CB 0.516 32.799 32.500 -0.361 0.000 0.990 112 K HN 0.006 nan 8.250 nan 0.000 0.475 113 K N 3.232 123.417 120.400 -0.358 0.000 2.130 113 K HA 0.206 4.494 4.320 -0.054 0.000 0.268 113 K C -0.852 175.503 176.600 -0.408 0.000 0.983 113 K CA -0.596 55.498 56.287 -0.322 0.000 0.893 113 K CB 0.937 33.254 32.500 -0.305 0.000 1.066 113 K HN 0.380 nan 8.250 nan 0.000 0.450 114 Y N -0.251 119.944 120.300 -0.176 0.000 2.545 114 Y HA 0.227 4.744 4.550 -0.055 0.000 0.324 114 Y C 1.306 177.198 175.900 -0.013 0.000 1.220 114 Y CA -0.248 57.803 58.100 -0.082 0.000 1.290 114 Y CB 1.210 39.663 38.460 -0.012 0.000 1.355 114 Y HN 0.731 nan 8.280 nan 0.000 0.516 115 A N 0.689 123.646 122.820 0.227 0.000 2.014 115 A HA 0.400 4.688 4.320 -0.054 0.000 0.218 115 A C 0.734 178.466 177.584 0.247 0.000 1.163 115 A CA 1.540 53.675 52.037 0.165 0.000 0.652 115 A CB -0.504 18.571 19.000 0.124 0.000 0.808 115 A HN 0.730 nan 8.150 nan 0.000 0.449 116 A N -1.655 121.365 122.820 0.333 0.000 2.564 116 A HA 0.673 4.961 4.320 -0.054 0.000 0.291 116 A C -1.061 176.802 177.584 0.464 0.000 1.102 116 A CA -0.282 52.021 52.037 0.443 0.000 0.660 116 A CB 0.770 20.078 19.000 0.512 0.000 1.283 116 A HN 0.199 nan 8.150 nan 0.000 0.430 117 E N 0.033 120.521 120.200 0.481 0.000 2.291 117 E HA 0.481 4.799 4.350 -0.054 0.000 0.276 117 E C -2.029 174.686 176.600 0.192 0.000 0.896 117 E CA -0.656 55.943 56.400 0.331 0.000 0.774 117 E CB 1.734 31.610 29.700 0.294 0.000 1.227 117 E HN 0.732 nan 8.360 nan 0.000 0.413 118 L N 4.868 126.137 121.223 0.077 0.000 2.276 118 L HA 0.383 4.691 4.340 -0.054 0.000 0.286 118 L C -1.372 175.433 176.870 -0.109 0.000 1.061 118 L CA 0.023 54.702 54.840 -0.268 0.000 0.807 118 L CB 0.707 42.597 42.059 -0.283 0.000 1.177 118 L HN 0.601 nan 8.230 nan 0.000 0.429 119 H N 5.657 124.565 119.070 -0.269 0.000 2.551 119 H HA 0.453 4.976 4.556 -0.054 0.000 0.321 119 H C -0.973 174.246 175.328 -0.181 0.000 1.028 119 H CA -0.923 55.026 56.048 -0.164 0.000 1.215 119 H CB 1.290 30.962 29.762 -0.149 0.000 1.414 119 H HN 0.499 nan 8.280 nan 0.000 0.480 120 L N 4.573 125.828 121.223 0.053 0.000 2.255 120 L HA 0.251 4.559 4.340 -0.054 0.000 0.289 120 L C -0.377 176.494 176.870 0.001 0.000 1.046 120 L CA -0.677 54.181 54.840 0.030 0.000 0.816 120 L CB 1.065 43.169 42.059 0.075 0.000 1.197 120 L HN 0.365 nan 8.230 nan 0.000 0.427 121 V N 2.900 122.786 119.914 -0.047 0.000 2.432 121 V HA 0.360 4.448 4.120 -0.054 0.000 0.275 121 V C -0.425 175.647 176.094 -0.037 0.000 1.043 121 V CA -0.580 61.751 62.300 0.051 0.000 0.925 121 V CB 0.837 32.769 31.823 0.182 0.000 0.985 121 V HN 0.635 nan 8.190 nan 0.000 0.466 122 H N 3.244 122.412 119.070 0.162 0.000 2.821 122 H HA 0.661 5.186 4.556 -0.051 0.000 0.373 122 H C -0.764 174.809 175.328 0.409 0.000 1.165 122 H CA -0.767 55.406 56.048 0.209 0.000 1.154 122 H CB 1.582 31.410 29.762 0.109 0.000 1.765 122 H HN 0.780 nan 8.280 nan 0.000 0.549 123 W N 0.917 122.460 121.300 0.404 0.000 2.761 123 W HA 0.437 5.064 4.660 -0.054 0.000 0.340 123 W C -0.739 175.811 176.519 0.053 0.000 1.072 123 W CA -0.898 56.615 57.345 0.279 0.000 1.215 123 W CB 1.016 30.638 29.460 0.271 0.000 1.420 123 W HN 0.452 nan 8.180 nan 0.000 0.519 124 N N 3.008 121.741 118.700 0.055 0.000 2.438 124 N HA 0.015 4.723 4.740 -0.054 0.000 0.267 124 N C 0.633 176.063 175.510 -0.132 0.000 1.222 124 N CA 0.512 53.236 53.050 -0.544 0.000 0.930 124 N CB 0.889 39.069 38.487 -0.511 0.000 1.083 124 N HN 0.534 nan 8.380 nan 0.000 0.476 128 Y N 1.786 122.134 120.300 0.080 0.000 2.490 128 Y HA 0.323 4.841 4.550 -0.054 0.000 0.281 128 Y C 1.916 177.871 175.900 0.090 0.000 1.174 128 Y CA 0.865 59.007 58.100 0.070 0.000 1.295 128 Y CB 0.626 39.101 38.460 0.026 0.000 1.062 128 Y HN 0.488 nan 8.280 nan 0.000 0.522 129 G N 0.588 109.572 108.800 0.306 0.000 2.609 129 G HA2 -0.371 3.557 3.960 -0.054 0.000 0.235 129 G HA3 -0.371 3.557 3.960 -0.054 0.000 0.235 129 G C -0.045 174.907 174.900 0.087 0.000 1.177 129 G CA 0.792 46.032 45.100 0.232 0.000 0.707 129 G HN 0.541 nan 8.290 nan 0.000 0.513 130 D N -2.054 118.205 120.400 -0.235 0.000 2.596 130 D HA 0.579 5.187 4.640 -0.054 0.000 0.262 130 D C 0.588 176.336 176.300 -0.921 0.000 1.210 130 D CA -0.296 53.257 54.000 -0.746 0.000 0.873 130 D CB 0.090 40.698 40.800 -0.321 0.000 1.408 130 D HN 0.246 nan 8.370 nan 0.000 0.441 131 F N 1.055 120.244 119.950 -1.269 0.000 2.095 131 F HA 0.043 4.540 4.527 -0.049 0.000 0.298 131 F C 2.226 177.797 175.800 -0.382 0.000 1.104 131 F CA 2.506 59.987 58.000 -0.864 0.000 1.232 131 F CB -0.490 38.094 39.000 -0.693 0.000 0.987 131 F HN 0.527 nan 8.300 nan 0.000 0.475 132 G N 0.341 109.008 108.800 -0.221 0.000 2.450 132 G HA2 -0.250 3.677 3.960 -0.054 0.000 0.220 132 G HA3 -0.250 3.677 3.960 -0.054 0.000 0.220 132 G C 1.734 176.488 174.900 -0.244 0.000 1.130 132 G CA 0.873 45.864 45.100 -0.180 0.000 0.760 132 G HN 0.215 nan 8.290 nan 0.000 0.557 133 K N 0.684 120.942 120.400 -0.236 0.000 2.098 133 K HA 0.234 4.521 4.320 -0.054 0.000 0.203 133 K C 2.879 179.291 176.600 -0.313 0.000 1.051 133 K CA 0.941 57.109 56.287 -0.199 0.000 0.957 133 K CB -0.800 31.647 32.500 -0.089 0.000 0.738 133 K HN 0.226 nan 8.250 nan 0.000 0.447 134 A N 1.697 124.338 122.820 -0.299 0.000 1.940 134 A HA -0.145 4.143 4.320 -0.054 0.000 0.219 134 A C 2.268 179.604 177.584 -0.413 0.000 1.176 134 A CA 2.055 53.906 52.037 -0.311 0.000 0.631 134 A CB -0.866 18.119 19.000 -0.025 0.000 0.814 134 A HN 0.161 nan 8.150 nan 0.000 0.446 135 V N -3.342 116.278 119.914 -0.490 0.000 2.970 135 V HA -0.108 3.980 4.120 -0.054 0.000 0.260 135 V C 1.571 177.501 176.094 -0.273 0.000 1.100 135 V CA 1.687 63.747 62.300 -0.401 0.000 1.122 135 V CB -0.682 30.871 31.823 -0.450 0.000 0.721 135 V HN 0.465 nan 8.190 nan 0.000 0.483 136 Q N 0.400 120.029 119.800 -0.284 0.000 2.365 136 Q HA 0.257 4.565 4.340 -0.054 0.000 0.203 136 Q C 0.119 175.969 176.000 -0.250 0.000 0.929 136 Q CA 0.375 56.046 55.803 -0.221 0.000 0.948 136 Q CB 0.287 28.910 28.738 -0.191 0.000 1.043 136 Q HN 0.716 nan 8.270 nan 0.000 0.505 137 Q N -0.077 119.526 119.800 -0.329 0.000 2.377 137 Q HA 0.275 4.583 4.340 -0.054 0.000 0.271 137 Q C -1.807 174.097 176.000 -0.160 0.000 1.077 137 Q CA -1.972 53.635 55.803 -0.326 0.000 0.820 137 Q CB 1.672 29.963 28.738 -0.745 0.000 1.347 137 Q HN -0.103 nan 8.270 nan 0.000 0.444 138 P HA -0.137 nan 4.420 nan 0.000 0.220 138 P C 0.178 177.494 177.300 0.028 0.000 1.148 138 P CA 1.383 64.477 63.100 -0.010 0.000 0.803 138 P CB 0.330 32.036 31.700 0.011 0.000 0.782 139 D N -1.480 118.966 120.400 0.077 0.000 2.670 139 D HA 0.159 4.767 4.640 -0.054 0.000 0.255 139 D C 1.565 178.026 176.300 0.267 0.000 1.286 139 D CA -0.496 53.608 54.000 0.173 0.000 0.830 139 D CB -0.921 40.004 40.800 0.209 0.000 1.065 139 D HN 0.031 nan 8.370 nan 0.000 0.486 140 G N 0.195 109.067 108.800 0.120 0.000 2.403 140 G HA2 0.092 4.020 3.960 -0.054 0.000 0.216 140 G HA3 0.092 4.020 3.960 -0.054 0.000 0.216 140 G C 0.629 175.686 174.900 0.262 0.000 1.154 140 G CA 0.292 45.461 45.100 0.115 0.000 0.784 140 G HN 0.291 nan 8.290 nan 0.000 0.538 141 L N -0.285 121.071 121.223 0.221 0.000 2.323 141 L HA 0.735 5.043 4.340 -0.054 0.000 0.265 141 L C -0.692 176.236 176.870 0.098 0.000 1.012 141 L CA -1.118 53.877 54.840 0.258 0.000 0.820 141 L CB 2.409 44.510 42.059 0.070 0.000 1.334 141 L HN 0.067 nan 8.230 nan 0.000 0.427 142 A N 1.899 124.712 122.820 -0.012 0.000 2.343 142 A HA 0.747 5.034 4.320 -0.054 0.000 0.308 142 A C -1.116 176.303 177.584 -0.274 0.000 1.092 142 A CA -0.439 51.359 52.037 -0.398 0.000 0.751 142 A CB 1.599 20.076 19.000 -0.871 0.000 1.203 142 A HN 0.332 nan 8.150 nan 0.000 0.452 143 V N 3.135 122.731 119.914 -0.531 0.000 2.448 143 V HA 0.395 4.483 4.120 -0.054 0.000 0.295 143 V C -0.478 175.415 176.094 -0.335 0.000 1.025 143 V CA -0.558 61.438 62.300 -0.508 0.000 0.859 143 V CB 1.447 32.588 31.823 -1.138 0.000 0.988 143 V HN 0.820 nan 8.190 nan 0.000 0.431 144 L N 4.829 126.000 121.223 -0.088 0.000 2.260 144 L HA 0.759 5.067 4.340 -0.054 0.000 0.289 144 L C 0.617 177.535 176.870 0.079 0.000 1.057 144 L CA 0.538 55.364 54.840 -0.023 0.000 0.811 144 L CB 0.726 42.796 42.059 0.019 0.000 1.184 144 L HN 0.748 nan 8.230 nan 0.000 0.429 145 G N 6.325 115.211 108.800 0.143 0.000 2.356 145 G HA2 0.647 4.575 3.960 -0.054 0.000 0.322 145 G HA3 0.647 4.575 3.960 -0.054 0.000 0.322 145 G C -0.932 173.928 174.900 -0.067 0.000 1.125 145 G CA -0.457 44.765 45.100 0.203 0.000 0.885 145 G HN 0.588 nan 8.290 nan 0.000 0.467 146 I N 1.250 121.763 120.570 -0.094 0.000 2.533 146 I HA 0.345 4.483 4.170 -0.054 0.000 0.290 146 I C -0.922 175.124 176.117 -0.118 0.000 1.056 146 I CA -0.681 60.537 61.300 -0.138 0.000 1.057 146 I CB 2.259 40.245 38.000 -0.022 0.000 1.240 146 I HN 0.227 nan 8.210 nan 0.000 0.423 147 F N 5.442 125.371 119.950 -0.034 0.000 2.375 147 F HA 0.478 4.972 4.527 -0.054 0.000 0.333 147 F C -0.067 175.691 175.800 -0.069 0.000 1.104 147 F CA -0.521 57.386 58.000 -0.156 0.000 1.149 147 F CB 0.936 39.496 39.000 -0.733 0.000 1.190 147 F HN 0.142 nan 8.300 nan 0.000 0.533 148 L N 3.028 124.414 121.223 0.270 0.000 2.322 148 L HA 0.461 4.769 4.340 -0.054 0.000 0.281 148 L C -0.389 176.633 176.870 0.254 0.000 1.014 148 L CA -0.614 54.363 54.840 0.228 0.000 0.815 148 L CB 1.683 43.893 42.059 0.253 0.000 1.247 148 L HN 0.597 nan 8.230 nan 0.000 0.421 149 K N 1.888 122.413 120.400 0.209 0.000 2.281 149 K HA 0.805 5.093 4.320 -0.054 0.000 0.242 149 K C -1.218 175.446 176.600 0.106 0.000 0.971 149 K CA -0.943 55.476 56.287 0.219 0.000 0.834 149 K CB 1.978 34.626 32.500 0.246 0.000 1.181 149 K HN 0.161 nan 8.250 nan 0.000 0.435 150 V N 1.527 121.482 119.914 0.069 0.000 2.498 150 V HA 0.513 4.600 4.120 -0.054 0.000 0.279 150 V C 0.523 176.630 176.094 0.022 0.000 1.048 150 V CA 0.654 62.967 62.300 0.022 0.000 0.967 150 V CB 0.482 32.307 31.823 0.003 0.000 0.988 150 V HN 1.099 nan 8.190 nan 0.000 0.473 151 G N 3.447 112.255 108.800 0.013 0.000 2.947 151 G HA2 0.243 4.171 3.960 -0.054 0.000 0.115 151 G HA3 0.243 4.171 3.960 -0.054 0.000 0.115 151 G C -0.337 174.566 174.900 0.005 0.000 1.214 151 G CA -0.152 44.956 45.100 0.013 0.000 1.324 151 G HN 0.552 nan 8.290 nan 0.000 0.645 152 S N 0.651 116.357 115.700 0.010 0.000 2.585 152 S HA 0.587 5.024 4.470 -0.054 0.000 0.273 152 S C 0.686 175.290 174.600 0.006 0.000 1.339 152 S CA 0.224 58.428 58.200 0.008 0.000 1.028 152 S CB 1.249 64.457 63.200 0.013 0.000 0.906 152 S HN 1.202 nan 8.310 nan 0.000 0.528 153 A N 1.663 124.484 122.820 0.002 0.000 2.407 153 A HA 0.420 4.708 4.320 -0.054 0.000 0.248 153 A C 0.154 177.751 177.584 0.021 0.000 1.082 153 A CA -0.195 51.843 52.037 0.002 0.000 0.785 153 A CB 0.044 19.045 19.000 0.001 0.000 1.020 153 A HN 0.590 nan 8.150 nan 0.000 0.489 154 K N 2.930 123.349 120.400 0.033 0.000 2.292 154 K HA 0.439 4.727 4.320 -0.054 0.000 0.270 154 K C -2.168 174.478 176.600 0.078 0.000 1.062 154 K CA -2.193 54.131 56.287 0.061 0.000 0.916 154 K CB 1.080 33.633 32.500 0.087 0.000 1.166 154 K HN 0.297 nan 8.250 nan 0.000 0.458 155 P HA -0.161 nan 4.420 nan 0.000 0.216 155 P C 0.980 178.350 177.300 0.116 0.000 1.157 155 P CA 1.400 64.545 63.100 0.075 0.000 0.880 155 P CB 0.142 31.874 31.700 0.053 0.000 0.791 156 G N -0.829 108.047 108.800 0.126 0.000 2.535 156 G HA2 -0.190 3.738 3.960 -0.054 0.000 0.218 156 G HA3 -0.190 3.738 3.960 -0.054 0.000 0.218 156 G C 1.307 176.419 174.900 0.352 0.000 1.122 156 G CA 0.233 45.440 45.100 0.177 0.000 0.769 156 G HN 0.254 nan 8.290 nan 0.000 0.549 157 L N -0.414 120.989 121.223 0.300 0.000 2.477 157 L HA 0.311 4.619 4.340 -0.054 0.000 0.220 157 L C 2.486 179.526 176.870 0.283 0.000 1.106 157 L CA 0.995 56.047 54.840 0.352 0.000 0.851 157 L CB -0.015 42.192 42.059 0.248 0.000 0.994 157 L HN 0.176 nan 8.230 nan 0.000 0.462 158 Q N 0.356 120.286 119.800 0.217 0.000 2.112 158 Q HA -0.260 4.048 4.340 -0.054 0.000 0.206 158 Q C 2.157 178.268 176.000 0.186 0.000 0.987 158 Q CA 2.006 57.901 55.803 0.154 0.000 0.858 158 Q CB -0.101 28.700 28.738 0.106 0.000 0.905 158 Q HN 0.449 nan 8.270 nan 0.000 0.420 159 K N -1.154 119.417 120.400 0.287 0.000 2.152 159 K HA -0.122 4.166 4.320 -0.054 0.000 0.206 159 K C 1.884 178.674 176.600 0.318 0.000 1.048 159 K CA 1.331 57.814 56.287 0.327 0.000 0.933 159 K CB -0.033 32.737 32.500 0.450 0.000 0.721 159 K HN 0.083 nan 8.250 nan 0.000 0.447 160 V N 0.284 120.340 119.914 0.236 0.000 2.323 160 V HA -0.208 3.880 4.120 -0.054 0.000 0.244 160 V C 2.157 178.177 176.094 -0.124 0.000 1.041 160 V CA 1.378 63.655 62.300 -0.039 0.000 1.025 160 V CB -0.236 31.618 31.823 0.051 0.000 0.656 160 V HN 0.078 nan 8.190 nan 0.000 0.451 161 V N 0.385 120.296 119.914 -0.005 0.000 2.332 161 V HA -0.294 3.794 4.120 -0.054 0.000 0.248 161 V C 2.268 178.311 176.094 -0.085 0.000 1.055 161 V CA 2.326 64.600 62.300 -0.043 0.000 1.038 161 V CB -0.695 31.132 31.823 0.005 0.000 0.651 161 V HN 0.569 nan 8.190 nan 0.000 0.450 162 D N -0.744 119.639 120.400 -0.028 0.000 2.218 162 D HA -0.105 4.502 4.640 -0.054 0.000 0.204 162 D C 1.839 178.107 176.300 -0.053 0.000 0.976 162 D CA 1.034 55.022 54.000 -0.021 0.000 0.853 162 D CB -0.010 40.809 40.800 0.032 0.000 0.939 162 D HN 0.369 nan 8.370 nan 0.000 0.481 163 V N 0.498 120.353 119.914 -0.098 0.000 3.649 163 V HA 0.024 4.112 4.120 -0.054 0.000 0.275 163 V C 1.956 177.900 176.094 -0.249 0.000 1.281 163 V CA 0.282 62.496 62.300 -0.143 0.000 1.143 163 V CB -0.179 31.564 31.823 -0.134 0.000 0.892 163 V HN 0.123 nan 8.190 nan 0.000 0.441 164 L N -0.500 120.534 121.223 -0.315 0.000 2.083 164 L HA -0.147 4.161 4.340 -0.054 0.000 0.209 164 L C 2.298 179.030 176.870 -0.229 0.000 1.083 164 L CA 1.681 56.297 54.840 -0.373 0.000 0.752 164 L CB -0.734 41.052 42.059 -0.455 0.000 0.899 164 L HN 0.289 nan 8.230 nan 0.000 0.433 165 D N -0.096 120.209 120.400 -0.159 0.000 2.190 165 D HA -0.171 4.437 4.640 -0.054 0.000 0.200 165 D C 2.342 178.584 176.300 -0.097 0.000 0.992 165 D CA 1.762 55.698 54.000 -0.106 0.000 0.854 165 D CB 0.035 40.789 40.800 -0.076 0.000 0.936 165 D HN 0.370 nan 8.370 nan 0.000 0.462 166 S N -0.006 115.630 115.700 -0.107 0.000 2.562 166 S HA -0.044 4.394 4.470 -0.054 0.000 0.221 166 S C 1.402 175.943 174.600 -0.099 0.000 0.975 166 S CA -0.075 58.072 58.200 -0.088 0.000 0.918 166 S CB -0.410 62.748 63.200 -0.071 0.000 0.772 166 S HN 0.428 nan 8.310 nan 0.000 0.531 167 I N -2.366 118.124 120.570 -0.134 0.000 3.083 167 I HA 0.526 4.664 4.170 -0.054 0.000 0.336 167 I C 0.958 177.009 176.117 -0.110 0.000 1.497 167 I CA -0.777 60.449 61.300 -0.124 0.000 0.936 167 I CB 0.435 38.338 38.000 -0.161 0.000 1.671 167 I HN -0.040 nan 8.210 nan 0.000 0.535 168 K N 1.818 122.163 120.400 -0.091 0.000 2.103 168 K HA -0.051 4.236 4.320 -0.054 0.000 0.207 168 K C 0.783 177.355 176.600 -0.047 0.000 1.048 168 K CA 1.968 58.212 56.287 -0.073 0.000 0.930 168 K CB 0.064 32.530 32.500 -0.058 0.000 0.716 168 K HN 0.708 nan 8.250 nan 0.000 0.444 169 T N -1.858 112.674 114.554 -0.037 0.000 2.942 169 T HA 0.241 4.559 4.350 -0.054 0.000 0.289 169 T C -0.763 173.922 174.700 -0.025 0.000 1.044 169 T CA -1.156 60.932 62.100 -0.021 0.000 1.023 169 T CB 1.664 70.523 68.868 -0.014 0.000 1.123 169 T HN 0.123 nan 8.240 nan 0.000 0.512 170 K N 0.141 120.528 120.400 -0.020 0.000 2.511 170 K HA 0.275 4.563 4.320 -0.054 0.000 0.280 170 K C 1.401 177.978 176.600 -0.038 0.000 1.008 170 K CA 1.357 57.620 56.287 -0.039 0.000 1.050 170 K CB -0.696 31.773 32.500 -0.051 0.000 0.889 170 K HN 1.167 nan 8.250 nan 0.000 0.484 171 G N 3.133 111.908 108.800 -0.041 0.000 2.217 171 G HA2 -0.256 3.672 3.960 -0.054 0.000 0.246 171 G HA3 -0.256 3.672 3.960 -0.054 0.000 0.246 171 G C -0.227 174.654 174.900 -0.032 0.000 0.990 171 G CA 0.106 45.186 45.100 -0.033 0.000 0.627 171 G HN 0.610 nan 8.290 nan 0.000 0.522 172 K N 1.252 121.630 120.400 -0.036 0.000 2.270 172 K HA 0.537 4.824 4.320 -0.054 0.000 0.276 172 K C 0.383 176.953 176.600 -0.050 0.000 1.023 172 K CA 0.653 56.916 56.287 -0.041 0.000 0.955 172 K CB 1.263 33.734 32.500 -0.048 0.000 0.975 172 K HN 0.603 nan 8.250 nan 0.000 0.471 173 S N -0.037 115.633 115.700 -0.050 0.000 2.588 173 S HA 0.816 5.254 4.470 -0.054 0.000 0.275 173 S C -1.407 173.161 174.600 -0.054 0.000 1.130 173 S CA -0.994 57.172 58.200 -0.057 0.000 0.855 173 S CB 2.171 65.344 63.200 -0.045 0.000 1.116 173 S HN 0.661 nan 8.310 nan 0.000 0.472 174 A N 1.131 123.918 122.820 -0.056 0.000 2.520 174 A HA 0.686 4.973 4.320 -0.054 0.000 0.298 174 A C -1.305 176.289 177.584 0.017 0.000 1.051 174 A CA -0.790 51.231 52.037 -0.027 0.000 0.690 174 A CB 1.004 19.979 19.000 -0.041 0.000 1.281 174 A HN 0.792 nan 8.150 nan 0.000 0.402 175 D N 0.339 120.760 120.400 0.036 0.000 2.472 175 D HA 0.318 4.926 4.640 -0.054 0.000 0.237 175 D C -1.064 175.331 176.300 0.158 0.000 1.141 175 D CA 1.401 55.434 54.000 0.055 0.000 0.875 175 D CB 0.533 41.347 40.800 0.024 0.000 1.192 175 D HN 0.359 nan 8.370 nan 0.000 0.450 176 F N 1.605 121.504 119.950 -0.086 0.000 2.946 176 F HA 0.079 4.581 4.527 -0.042 0.000 0.375 176 F C -0.321 175.433 175.800 -0.076 0.000 1.320 176 F CA -0.511 57.435 58.000 -0.090 0.000 1.181 176 F CB 0.417 39.329 39.000 -0.146 0.000 2.051 176 F HN 0.114 nan 8.300 nan 0.000 0.622 177 T N -1.024 113.387 114.554 -0.238 0.000 2.934 177 T HA 0.398 4.716 4.350 -0.054 0.000 0.283 177 T C 0.316 174.881 174.700 -0.226 0.000 1.005 177 T CA -0.254 61.732 62.100 -0.190 0.000 1.041 177 T CB 1.358 70.171 68.868 -0.092 0.000 1.042 177 T HN 0.490 nan 8.240 nan 0.000 0.505 178 N N -1.184 117.442 118.700 -0.124 0.000 2.754 178 N HA -0.179 4.529 4.740 -0.054 0.000 0.248 178 N C -1.082 174.382 175.510 -0.078 0.000 1.093 178 N CA 0.452 53.454 53.050 -0.081 0.000 0.699 178 N CB -1.859 36.584 38.487 -0.072 0.000 1.016 178 N HN 0.647 nan 8.380 nan 0.000 0.552 179 F N 1.450 121.276 119.950 -0.207 0.000 2.408 179 F HA 0.399 4.899 4.527 -0.046 0.000 0.344 179 F C 0.090 175.970 175.800 0.134 0.000 1.112 179 F CA -1.143 56.800 58.000 -0.095 0.000 1.096 179 F CB 0.909 39.828 39.000 -0.135 0.000 1.129 179 F HN -0.019 nan 8.300 nan 0.000 0.486 180 D N 8.327 128.301 120.400 -0.710 0.000 2.427 180 D HA 0.290 4.897 4.640 -0.054 0.000 0.226 180 D C -1.890 174.122 176.300 -0.480 0.000 1.076 180 D CA -2.513 51.270 54.000 -0.362 0.000 0.849 180 D CB 1.709 42.375 40.800 -0.223 0.000 1.052 180 D HN 0.302 nan 8.370 nan 0.000 0.515 181 P HA -0.019 nan 4.420 nan 0.000 0.242 181 P C 0.949 178.299 177.300 0.083 0.000 1.197 181 P CA 0.206 63.353 63.100 0.079 0.000 0.765 181 P CB 0.399 32.152 31.700 0.089 0.000 0.936 182 R N -0.169 120.374 120.500 0.072 0.000 2.189 182 R HA 0.019 4.326 4.340 -0.054 0.000 0.223 182 R C 2.389 178.704 176.300 0.025 0.000 1.092 182 R CA 1.160 57.313 56.100 0.090 0.000 0.989 182 R CB -0.811 29.521 30.300 0.053 0.000 0.876 182 R HN 0.229 nan 8.270 nan 0.000 0.457 183 G N 0.277 109.059 108.800 -0.029 0.000 2.776 183 G HA2 -0.087 3.841 3.960 -0.054 0.000 0.209 183 G HA3 -0.087 3.841 3.960 -0.054 0.000 0.209 183 G C 1.078 176.019 174.900 0.067 0.000 1.145 183 G CA 0.136 45.236 45.100 0.000 0.000 0.791 183 G HN 0.177 nan 8.290 nan 0.000 0.530 184 L N -0.030 121.239 121.223 0.076 0.000 2.693 184 L HA 0.403 4.711 4.340 -0.054 0.000 0.235 184 L C 0.387 177.289 176.870 0.054 0.000 1.127 184 L CA -0.220 54.673 54.840 0.089 0.000 0.914 184 L CB 0.161 42.247 42.059 0.044 0.000 1.193 184 L HN 0.030 nan 8.230 nan 0.000 0.502 185 L N 1.770 123.019 121.223 0.042 0.000 2.334 185 L HA 0.387 4.695 4.340 -0.054 0.000 0.277 185 L C -1.796 175.082 176.870 0.012 0.000 1.075 185 L CA -1.839 53.012 54.840 0.018 0.000 0.804 185 L CB 0.681 42.740 42.059 0.000 0.000 1.174 185 L HN -0.130 nan 8.230 nan 0.000 0.438 186 P HA 0.039 nan 4.420 nan 0.000 0.277 186 P C 0.191 177.480 177.300 -0.017 0.000 1.276 186 P CA -0.399 62.700 63.100 -0.002 0.000 0.788 186 P CB 0.969 32.665 31.700 -0.006 0.000 1.114 187 E N -0.263 119.924 120.200 -0.022 0.000 2.072 187 E HA -0.079 4.239 4.350 -0.054 0.000 0.191 187 E C 0.539 177.112 176.600 -0.045 0.000 0.985 187 E CA 0.663 57.045 56.400 -0.030 0.000 0.801 187 E CB 0.013 29.697 29.700 -0.027 0.000 0.750 187 E HN 0.385 nan 8.360 nan 0.000 0.452 188 S N -0.474 115.190 115.700 -0.061 0.000 2.578 188 S HA 0.280 4.718 4.470 -0.054 0.000 0.283 188 S C 0.436 174.990 174.600 -0.076 0.000 1.195 188 S CA -0.680 57.471 58.200 -0.083 0.000 1.050 188 S CB 1.056 64.179 63.200 -0.129 0.000 1.012 188 S HN 0.284 nan 8.310 nan 0.000 0.511 189 L N 2.507 123.694 121.223 -0.060 0.000 2.818 189 L HA 0.331 4.639 4.340 -0.054 0.000 0.243 189 L C -0.194 176.704 176.870 0.047 0.000 1.185 189 L CA -0.314 54.516 54.840 -0.017 0.000 0.988 189 L CB -0.066 41.984 42.059 -0.015 0.000 1.292 189 L HN 0.526 nan 8.230 nan 0.000 0.519 190 D N 1.327 121.677 120.400 -0.084 0.000 2.455 190 D HA 0.207 4.815 4.640 -0.054 0.000 0.241 190 D C -0.431 175.795 176.300 -0.124 0.000 1.138 190 D CA 0.771 54.660 54.000 -0.186 0.000 0.877 190 D CB 0.612 41.075 40.800 -0.563 0.000 1.187 190 D HN 0.134 nan 8.370 nan 0.000 0.451 191 Y N -1.118 119.145 120.300 -0.061 0.000 2.655 191 Y HA 0.631 5.149 4.550 -0.053 0.000 0.336 191 Y C -1.233 174.660 175.900 -0.011 0.000 1.154 191 Y CA -1.462 56.593 58.100 -0.075 0.000 1.055 191 Y CB 1.016 39.476 38.460 -0.001 0.000 1.295 191 Y HN 0.228 nan 8.280 nan 0.000 0.465 192 W N 0.508 122.078 121.300 0.450 0.000 2.639 192 W HA 0.637 5.264 4.660 -0.055 0.000 0.347 192 W C -0.735 176.035 176.519 0.418 0.000 1.067 192 W CA -0.742 56.797 57.345 0.323 0.000 1.218 192 W CB 2.269 31.878 29.460 0.248 0.000 1.393 192 W HN 0.691 nan 8.180 nan 0.000 0.557 193 T N 1.948 116.863 114.554 0.601 0.000 2.933 193 T HA 0.633 4.950 4.350 -0.054 0.000 0.305 193 T C -1.723 173.237 174.700 0.433 0.000 1.092 193 T CA -0.236 62.129 62.100 0.443 0.000 1.008 193 T CB 1.331 70.405 68.868 0.344 0.000 1.102 193 T HN 0.335 nan 8.240 nan 0.000 0.469 194 Y N 1.972 122.400 120.300 0.214 0.000 2.641 194 Y HA 0.778 5.296 4.550 -0.055 0.000 0.333 194 Y C -3.304 172.719 175.900 0.205 0.000 1.174 194 Y CA -2.553 55.652 58.100 0.175 0.000 1.057 194 Y CB 0.691 39.237 38.460 0.143 0.000 1.322 194 Y HN 0.399 nan 8.280 nan 0.000 0.457 195 P HA 0.549 nan 4.420 nan 0.000 0.293 195 P C -0.478 176.867 177.300 0.076 0.000 1.300 195 P CA 0.308 63.419 63.100 0.019 0.000 0.792 195 P CB 1.915 33.668 31.700 0.090 0.000 0.925 196 G N 1.552 110.393 108.800 0.069 0.000 2.871 196 G HA2 0.649 4.577 3.960 -0.054 0.000 0.282 196 G HA3 0.649 4.577 3.960 -0.054 0.000 0.282 196 G C -1.019 174.040 174.900 0.264 0.000 1.212 196 G CA -0.413 44.848 45.100 0.269 0.000 0.812 196 G HN 0.634 nan 8.290 nan 0.000 0.547 197 S N -1.489 114.440 115.700 0.382 0.000 2.732 197 S HA 0.741 5.178 4.470 -0.054 0.000 0.293 197 S C -0.381 174.431 174.600 0.353 0.000 1.159 197 S CA -0.760 57.599 58.200 0.264 0.000 0.847 197 S CB 1.057 64.366 63.200 0.181 0.000 1.169 197 S HN 0.619 nan 8.310 nan 0.000 0.501 198 L N 1.311 122.648 121.223 0.190 0.000 2.467 198 L HA 0.249 4.557 4.340 -0.054 0.000 0.270 198 L C 1.758 178.762 176.870 0.223 0.000 1.205 198 L CA 0.168 55.131 54.840 0.205 0.000 0.828 198 L CB 0.600 42.697 42.059 0.063 0.000 1.101 198 L HN 1.100 nan 8.230 nan 0.000 0.479 199 T N -3.866 110.860 114.554 0.288 0.000 3.069 199 T HA 0.100 4.417 4.350 -0.054 0.000 0.252 199 T C 0.493 175.303 174.700 0.183 0.000 1.053 199 T CA 0.122 62.374 62.100 0.254 0.000 0.964 199 T CB -0.193 68.836 68.868 0.268 0.000 1.005 199 T HN 0.728 nan 8.240 nan 0.000 0.532 200 T N -1.032 113.494 114.554 -0.047 0.000 2.916 200 T HA 0.643 4.961 4.350 -0.054 0.000 0.292 200 T C -3.324 170.807 174.700 -0.949 0.000 1.064 200 T CA -2.493 59.236 62.100 -0.619 0.000 1.011 200 T CB 1.477 70.095 68.868 -0.417 0.000 1.152 200 T HN -0.238 nan 8.240 nan 0.000 0.510 201 P HA 0.113 nan 4.420 nan 0.000 0.265 201 P C -1.679 174.970 177.300 -1.084 0.000 1.187 201 P CA -0.872 61.142 63.100 -1.809 0.000 0.766 201 P CB 0.112 30.058 31.700 -2.924 0.000 0.820 202 P HA 0.089 nan 4.420 nan 0.000 0.255 202 P C 0.090 177.150 177.300 -0.399 0.000 1.301 202 P CA 0.175 62.871 63.100 -0.672 0.000 0.817 202 P CB -0.128 31.422 31.700 -0.249 0.000 1.259 203 L N -2.444 118.557 121.223 -0.370 0.000 3.839 203 L HA -0.215 4.093 4.340 -0.054 0.000 0.416 203 L C 0.384 177.227 176.870 -0.046 0.000 1.195 203 L CA 0.166 54.914 54.840 -0.153 0.000 0.946 203 L CB -2.289 39.699 42.059 -0.117 0.000 1.891 203 L HN 0.109 nan 8.230 nan 0.000 0.963 204 L N 0.635 121.825 121.223 -0.055 0.000 2.453 204 L HA 0.041 4.349 4.340 -0.054 0.000 0.272 204 L C 1.254 178.127 176.870 0.005 0.000 1.182 204 L CA 0.292 55.114 54.840 -0.029 0.000 0.858 204 L CB 0.249 42.269 42.059 -0.065 0.000 1.120 204 L HN 0.164 nan 8.230 nan 0.000 0.474 205 E N 2.528 122.736 120.200 0.014 0.000 1.979 205 E HA 0.060 4.378 4.350 -0.054 0.000 0.285 205 E C 0.196 176.802 176.600 0.010 0.000 1.188 205 E CA -0.232 56.191 56.400 0.038 0.000 1.214 205 E CB 0.049 29.778 29.700 0.049 0.000 1.210 205 E HN 0.712 nan 8.360 nan 0.000 0.477 206 C N -1.077 118.217 119.300 -0.009 0.000 3.240 206 C HA 0.411 4.839 4.460 -0.054 0.000 0.271 206 C C 0.398 175.364 174.990 -0.041 0.000 1.534 206 C CA -0.676 58.317 59.018 -0.041 0.000 1.796 206 C CB -0.993 26.690 27.740 -0.094 0.000 2.892 206 C HN 0.138 nan 8.230 nan 0.000 0.566 207 V N 1.805 121.687 119.914 -0.054 0.000 2.483 207 V HA 0.506 4.594 4.120 -0.054 0.000 0.295 207 V C 0.142 176.117 176.094 -0.197 0.000 1.035 207 V CA 0.336 62.526 62.300 -0.183 0.000 0.896 207 V CB 1.832 33.450 31.823 -0.343 0.000 0.986 207 V HN 0.443 nan 8.190 nan 0.000 0.447 208 T N 4.090 118.482 114.554 -0.270 0.000 2.753 208 T HA 0.330 4.648 4.350 -0.054 0.000 0.297 208 T C -0.621 173.838 174.700 -0.403 0.000 0.981 208 T CA -0.070 61.880 62.100 -0.251 0.000 0.956 208 T CB 0.184 68.919 68.868 -0.221 0.000 0.936 208 T HN 0.564 nan 8.240 nan 0.000 0.463 209 W N 3.604 124.676 121.300 -0.380 0.000 2.315 209 W HA 0.545 5.170 4.660 -0.058 0.000 0.316 209 W C 0.002 176.383 176.519 -0.228 0.000 1.211 209 W CA -0.761 56.375 57.345 -0.349 0.000 1.201 209 W CB 0.570 29.686 29.460 -0.574 0.000 1.184 209 W HN 0.468 nan 8.180 nan 0.000 0.544 210 I N 4.873 125.463 120.570 0.033 0.000 2.464 210 I HA 0.177 4.315 4.170 -0.054 0.000 0.277 210 I C -0.738 175.439 176.117 0.100 0.000 1.040 210 I CA -0.823 60.461 61.300 -0.027 0.000 1.153 210 I CB 0.571 38.380 38.000 -0.318 0.000 1.274 210 I HN -0.082 nan 8.210 nan 0.000 0.469 211 V N 6.843 126.896 119.914 0.232 0.000 2.364 211 V HA 0.344 4.431 4.120 -0.054 0.000 0.272 211 V C 0.411 176.654 176.094 0.248 0.000 1.036 211 V CA -0.557 61.852 62.300 0.180 0.000 0.880 211 V CB 1.360 33.270 31.823 0.146 0.000 0.991 211 V HN 0.486 nan 8.190 nan 0.000 0.460 212 L N 4.554 125.825 121.223 0.082 0.000 2.380 212 L HA 0.318 4.626 4.340 -0.054 0.000 0.273 212 L C 1.654 178.588 176.870 0.107 0.000 1.138 212 L CA -0.158 54.715 54.840 0.054 0.000 0.832 212 L CB 0.516 42.572 42.059 -0.005 0.000 1.124 212 L HN 0.692 nan 8.230 nan 0.000 0.454 213 K N 2.337 122.654 120.400 -0.139 0.000 2.097 213 K HA -0.090 4.197 4.320 -0.054 0.000 0.205 213 K C 0.646 177.254 176.600 0.014 0.000 1.050 213 K CA 1.048 57.201 56.287 -0.224 0.000 0.938 213 K CB 0.269 32.266 32.500 -0.838 0.000 0.718 213 K HN 0.635 nan 8.250 nan 0.000 0.442 214 E N 1.867 122.039 120.200 -0.046 0.000 2.167 214 E HA 0.185 4.503 4.350 -0.054 0.000 0.284 214 E C -2.439 174.188 176.600 0.045 0.000 1.016 214 E CA -2.782 53.613 56.400 -0.009 0.000 0.817 214 E CB 1.187 30.852 29.700 -0.058 0.000 1.080 214 E HN 0.100 nan 8.360 nan 0.000 0.397 215 P HA 0.172 nan 4.420 nan 0.000 0.276 215 P C -0.491 176.844 177.300 0.057 0.000 1.252 215 P CA -0.234 62.893 63.100 0.045 0.000 0.802 215 P CB 0.527 32.215 31.700 -0.020 0.000 1.035 216 I N -2.906 117.710 120.570 0.076 0.000 2.707 216 I HA 0.611 4.749 4.170 -0.054 0.000 0.309 216 I C -0.321 175.849 176.117 0.088 0.000 1.001 216 I CA -0.648 60.699 61.300 0.077 0.000 1.129 216 I CB 1.863 39.916 38.000 0.088 0.000 1.308 216 I HN 0.019 nan 8.210 nan 0.000 0.466 217 S N 2.949 118.691 115.700 0.071 0.000 2.525 217 S HA 0.702 5.140 4.470 -0.054 0.000 0.290 217 S C -0.294 174.333 174.600 0.045 0.000 1.152 217 S CA -0.649 57.587 58.200 0.061 0.000 1.072 217 S CB 1.724 64.951 63.200 0.045 0.000 1.027 217 S HN 0.637 nan 8.310 nan 0.000 0.500 218 V N 0.805 120.732 119.914 0.022 0.000 3.001 218 V HA 0.890 4.978 4.120 -0.054 0.000 0.314 218 V C -0.005 176.062 176.094 -0.045 0.000 1.099 218 V CA -1.094 61.191 62.300 -0.025 0.000 0.989 218 V CB 1.617 33.389 31.823 -0.085 0.000 1.040 218 V HN 0.849 nan 8.190 nan 0.000 0.434 219 S N 1.018 116.679 115.700 -0.064 0.000 2.632 219 S HA 0.328 4.765 4.470 -0.054 0.000 0.271 219 S C 1.318 175.860 174.600 -0.097 0.000 1.260 219 S CA 0.354 58.518 58.200 -0.060 0.000 1.010 219 S CB 1.283 64.456 63.200 -0.046 0.000 0.965 219 S HN 1.358 nan 8.310 nan 0.000 0.534 220 S N 0.913 116.571 115.700 -0.070 0.000 2.387 220 S HA -0.193 4.245 4.470 -0.054 0.000 0.230 220 S C 1.537 176.076 174.600 -0.101 0.000 1.035 220 S CA 2.001 60.156 58.200 -0.075 0.000 1.014 220 S CB -0.794 62.380 63.200 -0.043 0.000 0.836 220 S HN 0.817 nan 8.310 nan 0.000 0.466 221 E N 0.924 121.071 120.200 -0.088 0.000 2.106 221 E HA -0.089 4.228 4.350 -0.054 0.000 0.192 221 E C 2.364 178.880 176.600 -0.140 0.000 0.984 221 E CA 1.131 57.476 56.400 -0.091 0.000 0.806 221 E CB -0.229 29.433 29.700 -0.063 0.000 0.750 221 E HN 0.626 nan 8.360 nan 0.000 0.458 222 Q N 0.026 119.722 119.800 -0.174 0.000 2.050 222 Q HA -0.109 4.199 4.340 -0.054 0.000 0.202 222 Q C 2.258 177.957 176.000 -0.502 0.000 0.980 222 Q CA 1.432 57.077 55.803 -0.264 0.000 0.840 222 Q CB -0.096 28.503 28.738 -0.232 0.000 0.898 222 Q HN 0.168 nan 8.270 nan 0.000 0.424 223 V N 1.164 120.766 119.914 -0.520 0.000 2.515 223 V HA -0.236 3.852 4.120 -0.054 0.000 0.250 223 V C 2.177 178.022 176.094 -0.416 0.000 1.058 223 V CA 1.282 63.170 62.300 -0.687 0.000 1.064 223 V CB -0.440 31.145 31.823 -0.397 0.000 0.675 223 V HN 0.336 nan 8.190 nan 0.000 0.461 224 L N -0.409 120.673 121.223 -0.235 0.000 2.042 224 L HA -0.239 4.069 4.340 -0.054 0.000 0.210 224 L C 2.590 179.396 176.870 -0.107 0.000 1.076 224 L CA 1.804 56.571 54.840 -0.121 0.000 0.749 224 L CB -0.530 41.481 42.059 -0.080 0.000 0.893 224 L HN 0.281 nan 8.230 nan 0.000 0.432 225 K N -0.938 119.383 120.400 -0.131 0.000 2.209 225 K HA -0.150 4.137 4.320 -0.054 0.000 0.204 225 K C 2.022 178.593 176.600 -0.048 0.000 1.048 225 K CA 1.060 57.297 56.287 -0.082 0.000 0.940 225 K CB -0.134 32.317 32.500 -0.082 0.000 0.729 225 K HN 0.117 nan 8.250 nan 0.000 0.451 226 F N 1.391 121.088 119.950 -0.421 0.000 2.186 226 F HA -0.077 4.424 4.527 -0.042 0.000 0.299 226 F C 1.905 177.459 175.800 -0.409 0.000 1.090 226 F CA 1.053 58.626 58.000 -0.711 0.000 1.307 226 F CB -0.507 37.663 39.000 -1.384 0.000 1.019 226 F HN -0.074 nan 8.300 nan 0.000 0.489 227 R N 0.249 120.758 120.500 0.016 0.000 2.339 227 R HA -0.046 4.262 4.340 -0.054 0.000 0.199 227 R C 1.456 177.824 176.300 0.113 0.000 1.018 227 R CA 0.378 56.602 56.100 0.207 0.000 1.036 227 R CB -0.181 30.213 30.300 0.157 0.000 0.899 227 R HN 0.292 nan 8.270 nan 0.000 0.473 228 K N 0.157 120.581 120.400 0.039 0.000 2.367 228 K HA 0.166 4.453 4.320 -0.054 0.000 0.194 228 K C 0.491 177.087 176.600 -0.007 0.000 1.027 228 K CA 0.000 56.291 56.287 0.007 0.000 1.075 228 K CB 0.447 32.933 32.500 -0.023 0.000 0.845 228 K HN 0.067 nan 8.250 nan 0.000 0.529 229 L N 1.192 122.419 121.223 0.007 0.000 2.476 229 L HA 0.066 4.374 4.340 -0.054 0.000 0.255 229 L C 0.085 176.933 176.870 -0.037 0.000 1.218 229 L CA 0.035 54.868 54.840 -0.011 0.000 0.819 229 L CB 0.361 42.446 42.059 0.043 0.000 1.119 229 L HN 0.130 nan 8.230 nan 0.000 0.485 230 N N -0.856 117.813 118.700 -0.051 0.000 2.240 230 N HA 0.287 4.995 4.740 -0.054 0.000 0.302 230 N C -0.114 175.368 175.510 -0.046 0.000 1.106 230 N CA -0.742 52.273 53.050 -0.058 0.000 0.778 230 N CB 1.859 40.346 38.487 0.000 0.000 1.431 230 N HN 0.320 nan 8.380 nan 0.000 0.479 231 F N 0.591 120.555 119.950 0.023 0.000 2.187 231 F HA -0.016 4.457 4.527 -0.091 0.000 0.295 231 F C 1.688 177.454 175.800 -0.057 0.000 1.091 231 F CA 0.357 58.343 58.000 -0.024 0.000 1.308 231 F CB -0.291 38.709 39.000 0.000 0.000 1.030 231 F HN 0.501 nan 8.300 nan 0.000 0.487 232 N N 0.808 119.612 118.700 0.173 0.000 2.326 232 N HA 0.144 4.852 4.740 -0.054 0.000 0.239 232 N C 0.402 175.933 175.510 0.034 0.000 1.301 232 N CA 0.396 53.494 53.050 0.079 0.000 0.909 232 N CB 0.625 39.156 38.487 0.074 0.000 1.156 232 N HN 0.126 nan 8.380 nan 0.000 0.462 233 G N -0.759 108.050 108.800 0.015 0.000 2.477 233 G HA2 0.155 4.082 3.960 -0.054 0.000 0.304 233 G HA3 0.155 4.082 3.960 -0.054 0.000 0.304 233 G C -0.495 174.407 174.900 0.003 0.000 1.175 233 G CA -0.609 44.491 45.100 0.000 0.000 0.907 233 G HN 0.748 nan 8.290 nan 0.000 0.509 234 E N -0.554 119.643 120.200 -0.004 0.000 2.529 234 E HA 0.280 4.598 4.350 -0.054 0.000 0.259 234 E C 1.369 177.969 176.600 0.000 0.000 0.966 234 E CA 1.172 57.570 56.400 -0.003 0.000 0.937 234 E CB 0.004 29.699 29.700 -0.008 0.000 0.923 234 E HN 1.097 nan 8.360 nan 0.000 0.468 235 G N 3.379 112.180 108.800 0.002 0.000 2.143 235 G HA2 -0.304 3.623 3.960 -0.054 0.000 0.248 235 G HA3 -0.304 3.623 3.960 -0.054 0.000 0.248 235 G C -0.063 174.842 174.900 0.007 0.000 0.991 235 G CA 0.539 45.641 45.100 0.004 0.000 0.689 235 G HN 0.579 nan 8.290 nan 0.000 0.522 236 E N 0.408 120.615 120.200 0.012 0.000 2.243 236 E HA 0.554 4.872 4.350 -0.054 0.000 0.260 236 E C -2.231 174.383 176.600 0.023 0.000 0.985 236 E CA -2.089 54.321 56.400 0.017 0.000 0.858 236 E CB 1.413 31.126 29.700 0.022 0.000 1.210 236 E HN 0.133 nan 8.360 nan 0.000 0.411 237 P HA -0.014 nan 4.420 nan 0.000 0.268 237 P C -0.862 176.466 177.300 0.045 0.000 1.204 237 P CA 0.092 63.211 63.100 0.032 0.000 0.768 237 P CB 0.475 32.193 31.700 0.030 0.000 0.842 238 E N 2.241 122.468 120.200 0.045 0.000 2.324 238 E HA 0.055 4.372 4.350 -0.054 0.000 0.271 238 E C -0.609 176.039 176.600 0.080 0.000 1.028 238 E CA -0.184 56.249 56.400 0.055 0.000 0.890 238 E CB 0.313 30.037 29.700 0.040 0.000 1.004 238 E HN 0.382 nan 8.360 nan 0.000 0.431 239 E N 5.133 125.400 120.200 0.110 0.000 2.279 239 E HA 0.260 4.578 4.350 -0.054 0.000 0.252 239 E C -0.565 176.125 176.600 0.150 0.000 0.894 239 E CA -0.482 56.024 56.400 0.175 0.000 0.785 239 E CB 1.247 31.105 29.700 0.262 0.000 1.237 239 E HN 0.421 nan 8.360 nan 0.000 0.418 240 L N 2.689 123.967 121.223 0.091 0.000 2.483 240 L HA 0.163 4.471 4.340 -0.054 0.000 0.276 240 L C 0.573 177.304 176.870 -0.233 0.000 1.213 240 L CA 0.045 54.880 54.840 -0.009 0.000 0.843 240 L CB 0.377 42.464 42.059 0.046 0.000 1.107 240 L HN 0.581 nan 8.230 nan 0.000 0.487 241 M N 5.528 124.859 119.600 -0.448 0.000 2.383 241 M HA 0.352 4.800 4.480 -0.054 0.000 0.337 241 M C -0.850 175.242 176.300 -0.346 0.000 1.422 241 M CA -0.353 54.299 55.300 -1.080 0.000 1.333 241 M CB -0.046 32.169 32.600 -0.642 0.000 1.488 241 M HN 0.452 nan 8.290 nan 0.000 0.454 242 V N 1.059 120.789 119.914 -0.308 0.000 3.114 242 V HA 0.567 4.654 4.120 -0.054 0.000 0.308 242 V C -0.504 175.565 176.094 -0.042 0.000 1.168 242 V CA -0.939 61.333 62.300 -0.047 0.000 1.015 242 V CB 1.968 33.891 31.823 0.167 0.000 1.050 242 V HN 0.758 nan 8.190 nan 0.000 0.433 243 D N 2.075 122.470 120.400 -0.009 0.000 2.723 243 D HA -0.148 4.459 4.640 -0.054 0.000 0.236 243 D C 0.141 176.197 176.300 -0.405 0.000 1.138 243 D CA 1.410 55.410 54.000 -0.001 0.000 0.676 243 D CB -1.005 39.804 40.800 0.016 0.000 1.069 243 D HN 1.066 nan 8.370 nan 0.000 0.430 244 N N 0.526 118.920 118.700 -0.510 0.000 3.209 244 N HA 0.121 4.829 4.740 -0.054 0.000 0.309 244 N C -0.087 175.112 175.510 -0.518 0.000 1.384 244 N CA -0.595 51.749 53.050 -1.176 0.000 1.173 244 N CB -0.440 37.582 38.487 -0.775 0.000 1.460 244 N HN 0.448 nan 8.380 nan 0.000 0.534 245 W N -0.454 120.685 121.300 -0.268 0.000 2.844 245 W HA 0.545 5.172 4.660 -0.054 0.000 0.340 245 W C -0.638 175.999 176.519 0.197 0.000 1.093 245 W CA -1.069 56.317 57.345 0.068 0.000 1.212 245 W CB 0.897 30.390 29.460 0.056 0.000 1.422 245 W HN -0.078 nan 8.180 nan 0.000 0.515 246 R N 3.728 124.465 120.500 0.395 0.000 2.312 246 R HA 0.433 4.741 4.340 -0.054 0.000 0.311 246 R C -2.230 174.220 176.300 0.249 0.000 1.004 246 R CA -1.513 54.698 56.100 0.185 0.000 0.902 246 R CB 1.399 31.812 30.300 0.189 0.000 1.073 246 R HN 0.120 nan 8.270 nan 0.000 0.457 247 P HA 0.037 nan 4.420 nan 0.000 0.272 247 P C -0.920 176.422 177.300 0.070 0.000 1.240 247 P CA -0.260 62.979 63.100 0.232 0.000 0.791 247 P CB 0.540 32.312 31.700 0.119 0.000 0.978 248 A N 2.173 125.018 122.820 0.041 0.000 2.540 248 A HA 0.111 4.399 4.320 -0.054 0.000 0.239 248 A C 0.380 177.939 177.584 -0.042 0.000 1.061 248 A CA 0.263 52.275 52.037 -0.040 0.000 0.758 248 A CB -0.477 18.491 19.000 -0.053 0.000 0.991 248 A HN 0.428 nan 8.150 nan 0.000 0.502 249 Q N 1.116 120.882 119.800 -0.057 0.000 2.248 249 Q HA 0.488 4.795 4.340 -0.054 0.000 0.263 249 Q C -2.519 173.454 176.000 -0.045 0.000 1.007 249 Q CA -2.080 53.699 55.803 -0.039 0.000 0.877 249 Q CB 0.571 29.299 28.738 -0.015 0.000 1.315 249 Q HN 0.488 nan 8.270 nan 0.000 0.454 250 P HA -0.001 nan 4.420 nan 0.000 0.268 250 P C 0.538 177.821 177.300 -0.030 0.000 1.204 250 P CA -0.163 62.917 63.100 -0.033 0.000 0.768 250 P CB 0.550 32.237 31.700 -0.022 0.000 0.842 251 L N 3.234 124.430 121.223 -0.045 0.000 2.109 251 L HA -0.082 4.226 4.340 -0.054 0.000 0.207 251 L C 1.125 177.993 176.870 -0.003 0.000 1.086 251 L CA 1.614 56.427 54.840 -0.045 0.000 0.760 251 L CB -0.826 41.189 42.059 -0.075 0.000 0.910 251 L HN 0.466 nan 8.230 nan 0.000 0.437 252 K N -1.163 119.235 120.400 -0.003 0.000 1.882 252 K HA -0.379 3.909 4.320 -0.054 0.000 0.199 252 K C 0.479 177.089 176.600 0.017 0.000 1.562 252 K CA 1.660 57.953 56.287 0.010 0.000 0.515 252 K CB -1.272 31.241 32.500 0.021 0.000 0.682 252 K HN 0.274 nan 8.250 nan 0.000 0.843 253 N N 1.777 120.494 118.700 0.028 0.000 3.111 253 N HA 0.059 4.766 4.740 -0.054 0.000 0.302 253 N C -0.954 174.584 175.510 0.046 0.000 1.317 253 N CA 0.048 53.117 53.050 0.032 0.000 1.151 253 N CB 0.121 38.627 38.487 0.032 0.000 1.456 253 N HN 0.132 nan 8.380 nan 0.000 0.547 254 R N 0.030 120.559 120.500 0.048 0.000 2.795 254 R HA 0.325 4.633 4.340 -0.054 0.000 0.275 254 R C -0.970 175.365 176.300 0.059 0.000 0.981 254 R CA -0.788 55.358 56.100 0.076 0.000 0.917 254 R CB 1.943 32.321 30.300 0.130 0.000 1.202 254 R HN 0.186 nan 8.270 nan 0.000 0.469 255 Q N 2.126 121.975 119.800 0.082 0.000 2.337 255 Q HA 0.456 4.764 4.340 -0.054 0.000 0.266 255 Q C -1.142 174.924 176.000 0.109 0.000 1.023 255 Q CA -0.625 55.219 55.803 0.068 0.000 0.829 255 Q CB 1.520 30.293 28.738 0.059 0.000 1.306 255 Q HN 0.532 nan 8.270 nan 0.000 0.449 256 I N 3.742 124.358 120.570 0.077 0.000 2.331 256 I HA 0.320 4.457 4.170 -0.054 0.000 0.292 256 I C -0.303 175.902 176.117 0.148 0.000 0.998 256 I CA -0.498 60.881 61.300 0.131 0.000 1.267 256 I CB 1.280 39.291 38.000 0.018 0.000 1.386 256 I HN 0.469 nan 8.210 nan 0.000 0.476 257 K N 5.003 125.521 120.400 0.197 0.000 2.156 257 K HA 0.814 5.102 4.320 -0.054 0.000 0.250 257 K C -0.704 175.994 176.600 0.164 0.000 0.955 257 K CA -0.749 55.616 56.287 0.130 0.000 0.855 257 K CB 2.148 34.696 32.500 0.080 0.000 1.101 257 K HN 0.642 nan 8.250 nan 0.000 0.434 258 A N 0.588 123.415 122.820 0.011 0.000 2.337 258 A HA 0.308 4.596 4.320 -0.054 0.000 0.329 258 A C 0.561 177.947 177.584 -0.331 0.000 1.146 258 A CA -0.669 51.232 52.037 -0.225 0.000 0.800 258 A CB 1.059 19.744 19.000 -0.525 0.000 1.220 258 A HN 0.768 nan 8.150 nan 0.000 0.472 259 S N 0.446 115.851 115.700 -0.491 0.000 2.593 259 S HA 0.390 4.827 4.470 -0.054 0.000 0.217 259 S C 0.073 174.690 174.600 0.028 0.000 0.966 259 S CA 0.243 58.193 58.200 -0.417 0.000 0.914 259 S CB -0.862 61.733 63.200 -1.010 0.000 0.776 259 S HN 1.241 nan 8.310 nan 0.000 0.523 260 F N -0.174 119.763 119.950 -0.021 0.000 2.685 260 F HA 0.837 5.331 4.527 -0.054 0.000 0.315 260 F C -0.883 174.799 175.800 -0.196 0.000 1.126 260 F CA -1.445 56.497 58.000 -0.097 0.000 0.950 260 F CB 1.005 39.877 39.000 -0.213 0.000 1.360 260 F HN -0.014 nan 8.300 nan 0.000 0.469 261 K N 0.000 120.223 120.400 -0.296 0.000 2.780 261 K HA 0.000 4.288 4.320 -0.054 0.000 0.191 261 K CA 0.000 56.072 56.287 -0.358 0.000 0.838 261 K CB 0.000 32.135 32.500 -0.608 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543