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 1t9n_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 0.000 175.281 175.328 -0.078 0.000 0.993 3 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 3 H CB 0.000 29.710 29.762 -0.087 0.000 1.292 4 H N 0.817 119.915 119.070 0.048 0.000 2.585 4 H HA 0.133 4.687 4.556 -0.003 0.000 0.338 4 H C 0.460 175.819 175.328 0.051 0.000 1.295 4 H CA -0.323 55.762 56.048 0.060 0.000 1.356 4 H CB 1.583 31.349 29.762 0.007 0.000 1.736 4 H HN 0.546 nan 8.280 nan 0.000 0.629 5 W N 0.897 122.303 121.300 0.176 0.000 2.148 5 W HA 0.408 5.086 4.660 0.030 0.000 0.347 5 W C -0.575 175.915 176.519 -0.049 0.000 1.288 5 W CA 0.017 57.371 57.345 0.014 0.000 1.252 5 W CB -0.395 28.883 29.460 -0.305 0.000 1.156 5 W HN 0.626 nan 8.180 nan 0.000 0.580 6 G N 1.411 110.303 108.800 0.153 0.000 2.588 6 G HA2 0.393 4.348 3.960 -0.008 0.000 0.281 6 G HA3 0.393 4.348 3.960 -0.008 0.000 0.281 6 G C -1.767 173.076 174.900 -0.094 0.000 1.223 6 G CA -0.697 44.289 45.100 -0.190 0.000 0.871 6 G HN 0.470 nan 8.290 nan 0.000 0.492 7 Y N 0.612 120.880 120.300 -0.054 0.000 2.626 7 Y HA 0.438 4.976 4.550 -0.021 0.000 0.248 7 Y C 1.640 177.482 175.900 -0.097 0.000 1.147 7 Y CA -0.156 57.926 58.100 -0.029 0.000 1.219 7 Y CB 1.007 39.447 38.460 -0.035 0.000 1.279 7 Y HN 0.682 nan 8.280 nan 0.000 0.541 8 G N 0.298 109.107 108.800 0.014 0.000 2.588 8 G HA2 0.052 4.007 3.960 -0.008 0.000 0.278 8 G HA3 0.052 4.007 3.960 -0.008 0.000 0.278 8 G C 0.898 175.794 174.900 -0.007 0.000 1.307 8 G CA -0.371 44.740 45.100 0.019 0.000 1.016 8 G HN 0.188 nan 8.290 nan 0.000 0.503 9 K N -1.259 119.096 120.400 -0.075 0.000 2.148 9 K HA -0.078 4.237 4.320 -0.008 0.000 0.204 9 K C 1.798 178.233 176.600 -0.277 0.000 1.050 9 K CA 1.033 57.179 56.287 -0.235 0.000 0.942 9 K CB -0.060 32.201 32.500 -0.398 0.000 0.724 9 K HN 0.582 nan 8.250 nan 0.000 0.446 10 H N -1.004 118.112 119.070 0.076 0.000 2.592 10 H HA 0.060 4.610 4.556 -0.010 0.000 0.265 10 H C 0.551 175.783 175.328 -0.160 0.000 0.955 10 H CA 0.712 56.748 56.048 -0.021 0.000 1.175 10 H CB 0.474 30.200 29.762 -0.061 0.000 1.433 10 H HN 0.360 nan 8.280 nan 0.000 0.537 11 N N 0.154 118.930 118.700 0.127 0.000 2.184 11 N HA 0.073 4.808 4.740 -0.008 0.000 0.234 11 N C 0.863 176.568 175.510 0.325 0.000 1.282 11 N CA 0.009 53.158 53.050 0.166 0.000 0.877 11 N CB -0.094 38.478 38.487 0.142 0.000 1.184 11 N HN 0.032 nan 8.380 nan 0.000 0.510 12 G N 1.443 110.378 108.800 0.225 0.000 2.683 12 G HA2 0.223 4.178 3.960 -0.008 0.000 0.260 12 G HA3 0.223 4.178 3.960 -0.008 0.000 0.260 12 G C -1.412 173.168 174.900 -0.533 0.000 1.238 12 G CA -0.929 44.149 45.100 -0.037 0.000 0.934 12 G HN -0.044 nan 8.290 nan 0.000 0.534 13 P HA -0.177 nan 4.420 nan 0.000 0.217 13 P C 1.793 178.532 177.300 -0.936 0.000 1.148 13 P CA 1.692 63.635 63.100 -1.928 0.000 0.834 13 P CB 0.148 31.099 31.700 -1.249 0.000 0.783 14 E N -1.515 118.347 120.200 -0.563 0.000 2.409 14 E HA -0.207 4.138 4.350 -0.008 0.000 0.198 14 E C 1.216 177.654 176.600 -0.271 0.000 1.024 14 E CA 1.328 57.514 56.400 -0.358 0.000 0.861 14 E CB -1.025 28.444 29.700 -0.386 0.000 0.788 14 E HN 0.461 nan 8.360 nan 0.000 0.521 15 H N -1.325 117.659 119.070 -0.144 0.000 2.654 15 H HA 0.058 4.609 4.556 -0.008 0.000 0.264 15 H C 1.154 176.461 175.328 -0.036 0.000 0.954 15 H CA 0.203 56.189 56.048 -0.104 0.000 1.199 15 H CB -0.088 29.664 29.762 -0.016 0.000 1.446 15 H HN 0.185 nan 8.280 nan 0.000 0.516 16 W N 2.063 123.378 121.300 0.025 0.000 2.331 16 W HA -0.188 4.468 4.660 -0.006 0.000 0.291 16 W C 2.438 178.994 176.519 0.062 0.000 1.214 16 W CA 1.565 58.954 57.345 0.072 0.000 1.228 16 W CB -1.336 28.143 29.460 0.033 0.000 1.135 16 W HN 0.577 nan 8.180 nan 0.000 0.537 17 H N -0.829 118.416 119.070 0.291 0.000 2.489 17 H HA -0.035 4.517 4.556 -0.006 0.000 0.295 17 H C 1.769 177.161 175.328 0.108 0.000 1.082 17 H CA 1.803 57.957 56.048 0.176 0.000 1.295 17 H CB -0.761 29.058 29.762 0.096 0.000 1.380 17 H HN 0.058 nan 8.280 nan 0.000 0.548 18 K N 0.052 120.236 120.400 -0.360 0.000 2.057 18 K HA -0.098 4.217 4.320 -0.008 0.000 0.206 18 K C 1.181 177.688 176.600 -0.155 0.000 1.050 18 K CA 1.467 57.634 56.287 -0.200 0.000 0.935 18 K CB 0.159 32.513 32.500 -0.244 0.000 0.715 18 K HN 0.435 nan 8.250 nan 0.000 0.439 19 D N -0.840 119.423 120.400 -0.229 0.000 2.355 19 D HA 0.033 4.668 4.640 -0.008 0.000 0.206 19 D C -0.357 175.431 176.300 -0.854 0.000 1.010 19 D CA 0.668 54.338 54.000 -0.551 0.000 0.875 19 D CB 0.489 40.850 40.800 -0.733 0.000 0.966 19 D HN 0.023 nan 8.370 nan 0.000 0.512 20 F N 0.075 120.022 119.950 -0.006 0.000 2.691 20 F HA 0.304 4.825 4.527 -0.010 0.000 0.371 20 F C -1.903 173.927 175.800 0.050 0.000 1.159 20 F CA -2.030 55.966 58.000 -0.007 0.000 1.174 20 F CB 1.938 40.896 39.000 -0.071 0.000 1.419 20 F HN -0.264 nan 8.300 nan 0.000 0.514 21 P HA -0.188 nan 4.420 nan 0.000 0.217 21 P C 2.011 179.391 177.300 0.134 0.000 1.148 21 P CA 1.241 64.421 63.100 0.134 0.000 0.828 21 P CB 0.406 32.151 31.700 0.075 0.000 0.783 22 I N -1.125 119.526 120.570 0.134 0.000 3.010 22 I HA -0.219 3.946 4.170 -0.008 0.000 0.271 22 I C 1.769 177.955 176.117 0.115 0.000 1.293 22 I CA 0.538 61.901 61.300 0.105 0.000 1.452 22 I CB -0.194 37.858 38.000 0.086 0.000 1.082 22 I HN -0.101 nan 8.210 nan 0.000 0.484 23 A N 0.403 123.322 122.820 0.165 0.000 2.024 23 A HA -0.200 4.115 4.320 -0.008 0.000 0.220 23 A C 2.023 179.678 177.584 0.118 0.000 1.164 23 A CA 1.385 53.528 52.037 0.176 0.000 0.643 23 A CB -0.304 18.862 19.000 0.277 0.000 0.806 23 A HN 0.459 nan 8.150 nan 0.000 0.451 24 K N 0.105 120.561 120.400 0.092 0.000 2.493 24 K HA 0.205 4.521 4.320 -0.008 0.000 0.207 24 K C 0.932 177.555 176.600 0.038 0.000 1.033 24 K CA 0.100 56.410 56.287 0.039 0.000 1.161 24 K CB 0.342 32.840 32.500 -0.002 0.000 0.873 24 K HN 0.408 nan 8.250 nan 0.000 0.491 25 G N 1.044 109.878 108.800 0.056 0.000 2.631 25 G HA2 -0.065 3.891 3.960 -0.008 0.000 0.271 25 G HA3 -0.065 3.891 3.960 -0.008 0.000 0.271 25 G C 0.588 175.518 174.900 0.050 0.000 1.302 25 G CA -0.325 44.807 45.100 0.053 0.000 1.002 25 G HN 0.125 nan 8.290 nan 0.000 0.519 26 E N -0.539 119.693 120.200 0.053 0.000 2.385 26 E HA -0.029 4.317 4.350 -0.008 0.000 0.194 26 E C 1.288 177.935 176.600 0.079 0.000 1.013 26 E CA 0.396 56.829 56.400 0.055 0.000 0.866 26 E CB 0.303 30.032 29.700 0.048 0.000 0.832 26 E HN 0.632 nan 8.360 nan 0.000 0.500 27 R N 0.854 121.412 120.500 0.097 0.000 2.782 27 R HA 0.262 4.598 4.340 -0.008 0.000 0.293 27 R C -0.119 176.281 176.300 0.168 0.000 1.333 27 R CA -0.391 55.795 56.100 0.143 0.000 1.479 27 R CB 0.401 30.786 30.300 0.142 0.000 1.306 27 R HN -0.219 nan 8.270 nan 0.000 0.654 28 Q N 0.873 120.759 119.800 0.142 0.000 2.260 28 Q HA 0.400 4.736 4.340 -0.008 0.000 0.242 28 Q C -0.445 175.653 176.000 0.163 0.000 0.932 28 Q CA -0.162 55.725 55.803 0.140 0.000 0.891 28 Q CB 2.122 30.918 28.738 0.095 0.000 1.222 28 Q HN 0.375 nan 8.270 nan 0.000 0.453 29 S N 1.749 117.540 115.700 0.152 0.000 2.634 29 S HA 0.663 5.129 4.470 -0.008 0.000 0.296 29 S C -2.370 172.208 174.600 -0.037 0.000 1.104 29 S CA -1.114 57.119 58.200 0.055 0.000 0.920 29 S CB 2.137 65.370 63.200 0.055 0.000 1.111 29 S HN 0.453 nan 8.310 nan 0.000 0.493 30 P HA 0.518 nan 4.420 nan 0.000 0.293 30 P C -0.973 176.131 177.300 -0.326 0.000 1.304 30 P CA -0.412 62.334 63.100 -0.590 0.000 0.767 30 P CB 0.581 31.761 31.700 -0.868 0.000 1.247 31 V N -4.467 115.231 119.914 -0.361 0.000 3.181 31 V HA 0.564 4.680 4.120 -0.008 0.000 0.308 31 V C -0.991 175.014 176.094 -0.147 0.000 1.214 31 V CA -1.079 61.085 62.300 -0.226 0.000 1.053 31 V CB 1.479 33.094 31.823 -0.346 0.000 1.069 31 V HN 0.450 nan 8.190 nan 0.000 0.441 32 D N 0.747 121.067 120.400 -0.133 0.000 2.264 32 D HA 0.480 5.115 4.640 -0.008 0.000 0.250 32 D C -0.400 175.802 176.300 -0.162 0.000 1.113 32 D CA -0.250 53.685 54.000 -0.108 0.000 0.871 32 D CB 1.061 41.800 40.800 -0.102 0.000 1.167 32 D HN 0.665 nan 8.370 nan 0.000 0.447 33 I N 3.500 123.964 120.570 -0.178 0.000 2.291 33 I HA 0.125 4.291 4.170 -0.008 0.000 0.290 33 I C 0.125 176.025 176.117 -0.361 0.000 1.050 33 I CA -0.508 60.600 61.300 -0.319 0.000 1.245 33 I CB 0.935 38.659 38.000 -0.459 0.000 1.405 33 I HN 0.364 nan 8.210 nan 0.000 0.478 34 D N 5.745 125.966 120.400 -0.298 0.000 2.365 34 D HA 0.024 4.660 4.640 -0.008 0.000 0.237 34 D C 1.436 177.540 176.300 -0.327 0.000 1.190 34 D CA -0.121 53.723 54.000 -0.260 0.000 0.867 34 D CB 1.320 42.028 40.800 -0.152 0.000 1.050 34 D HN 0.667 nan 8.370 nan 0.000 0.491 35 T N 1.024 115.315 114.554 -0.438 0.000 2.929 35 T HA -0.174 4.171 4.350 -0.008 0.000 0.271 35 T C 1.252 175.799 174.700 -0.255 0.000 1.085 35 T CA 1.179 63.041 62.100 -0.398 0.000 1.125 35 T CB -0.382 68.266 68.868 -0.367 0.000 0.874 35 T HN 0.543 nan 8.240 nan 0.000 0.494 36 H N -0.674 118.367 119.070 -0.047 0.000 2.553 36 H HA 0.285 4.837 4.556 -0.007 0.000 0.265 36 H C 1.807 177.120 175.328 -0.026 0.000 0.964 36 H CA 0.572 56.607 56.048 -0.022 0.000 1.156 36 H CB 0.523 30.273 29.762 -0.019 0.000 1.411 36 H HN 0.293 nan 8.280 nan 0.000 0.558 37 T N -0.152 114.417 114.554 0.026 0.000 3.001 37 T HA 0.300 4.646 4.350 -0.008 0.000 0.251 37 T C 0.890 175.586 174.700 -0.008 0.000 1.040 37 T CA 0.050 62.155 62.100 0.008 0.000 0.985 37 T CB 0.112 68.970 68.868 -0.017 0.000 1.011 37 T HN 0.336 nan 8.240 nan 0.000 0.509 38 A N 2.005 124.806 122.820 -0.032 0.000 2.440 38 A HA 0.403 4.719 4.320 -0.008 0.000 0.251 38 A C 0.252 177.861 177.584 0.041 0.000 1.089 38 A CA 0.027 52.062 52.037 -0.003 0.000 0.779 38 A CB 0.281 19.264 19.000 -0.028 0.000 1.022 38 A HN 0.153 nan 8.150 nan 0.000 0.492 39 K N 1.931 122.363 120.400 0.053 0.000 2.248 39 K HA 0.146 4.461 4.320 -0.008 0.000 0.281 39 K C -1.071 175.559 176.600 0.050 0.000 1.054 39 K CA -0.292 56.026 56.287 0.052 0.000 0.903 39 K CB 0.999 33.519 32.500 0.033 0.000 1.077 39 K HN 0.708 nan 8.250 nan 0.000 0.474 40 Y N 3.208 123.466 120.300 -0.070 0.000 2.544 40 Y HA -0.042 4.503 4.550 -0.008 0.000 0.330 40 Y C -0.187 175.673 175.900 -0.066 0.000 1.136 40 Y CA -0.021 58.010 58.100 -0.116 0.000 1.417 40 Y CB 0.398 38.790 38.460 -0.113 0.000 1.229 40 Y HN 0.441 nan 8.280 nan 0.000 0.532 41 D N 9.290 129.326 120.400 -0.606 0.000 2.446 41 D HA 0.240 4.876 4.640 -0.008 0.000 0.251 41 D C -2.146 173.722 176.300 -0.720 0.000 1.137 41 D CA -2.166 51.530 54.000 -0.507 0.000 0.890 41 D CB 1.614 42.281 40.800 -0.220 0.000 1.071 41 D HN 0.398 nan 8.370 nan 0.000 0.528 42 P HA -0.074 nan 4.420 nan 0.000 0.239 42 P C 0.897 178.064 177.300 -0.222 0.000 1.184 42 P CA 0.414 63.192 63.100 -0.536 0.000 0.760 42 P CB 0.136 31.657 31.700 -0.299 0.000 0.884 43 S N -1.433 114.155 115.700 -0.187 0.000 2.593 43 S HA 0.092 4.557 4.470 -0.008 0.000 0.217 43 S C 0.787 175.351 174.600 -0.061 0.000 0.966 43 S CA -0.350 57.795 58.200 -0.092 0.000 0.914 43 S CB -0.865 62.294 63.200 -0.069 0.000 0.776 43 S HN 0.056 nan 8.310 nan 0.000 0.523 44 L N 2.860 124.035 121.223 -0.080 0.000 2.331 44 L HA 0.347 4.682 4.340 -0.008 0.000 0.278 44 L C 0.345 177.232 176.870 0.028 0.000 1.106 44 L CA -0.619 54.219 54.840 -0.003 0.000 0.824 44 L CB 0.691 42.750 42.059 0.000 0.000 1.142 44 L HN 0.119 nan 8.230 nan 0.000 0.443 45 K N 3.743 124.178 120.400 0.058 0.000 2.102 45 K HA 0.458 4.773 4.320 -0.008 0.000 0.244 45 K C -2.346 174.318 176.600 0.108 0.000 1.021 45 K CA -1.824 54.494 56.287 0.052 0.000 0.913 45 K CB 0.036 32.550 32.500 0.022 0.000 1.062 45 K HN 0.232 nan 8.250 nan 0.000 0.485 46 P HA 0.238 nan 4.420 nan 0.000 0.276 46 P C -0.035 177.293 177.300 0.046 0.000 1.244 46 P CA -0.430 62.732 63.100 0.103 0.000 0.801 46 P CB 0.474 32.201 31.700 0.045 0.000 1.006 47 L N 0.773 122.011 121.223 0.026 0.000 2.461 47 L HA 0.203 4.539 4.340 -0.008 0.000 0.272 47 L C 0.973 177.765 176.870 -0.129 0.000 1.197 47 L CA 0.400 55.161 54.840 -0.132 0.000 0.836 47 L CB 0.379 42.304 42.059 -0.223 0.000 1.105 47 L HN 0.376 nan 8.230 nan 0.000 0.477 48 S N 2.022 117.621 115.700 -0.170 0.000 2.669 48 S HA 0.496 4.961 4.470 -0.008 0.000 0.315 48 S C -0.782 173.680 174.600 -0.230 0.000 1.106 48 S CA -0.642 57.463 58.200 -0.158 0.000 1.107 48 S CB 0.758 63.888 63.200 -0.116 0.000 0.990 48 S HN 0.267 nan 8.310 nan 0.000 0.471 49 V N 4.948 124.693 119.914 -0.283 0.000 2.328 49 V HA 0.444 4.560 4.120 -0.008 0.000 0.278 49 V C -0.084 175.777 176.094 -0.388 0.000 1.021 49 V CA -0.652 61.367 62.300 -0.469 0.000 0.838 49 V CB 1.281 32.721 31.823 -0.637 0.000 0.999 49 V HN 0.838 nan 8.190 nan 0.000 0.447 50 S N 5.078 120.611 115.700 -0.278 0.000 2.512 50 S HA 0.440 4.905 4.470 -0.008 0.000 0.291 50 S C -0.207 174.436 174.600 0.072 0.000 1.151 50 S CA -0.389 57.752 58.200 -0.097 0.000 1.120 50 S CB 0.045 63.220 63.200 -0.041 0.000 1.029 50 S HN 0.651 nan 8.310 nan 0.000 0.485 51 Y N 1.613 121.898 120.300 -0.024 0.000 2.555 51 Y HA 0.130 4.677 4.550 -0.005 0.000 0.259 51 Y C 1.613 177.513 175.900 0.001 0.000 1.179 51 Y CA -1.657 56.433 58.100 -0.016 0.000 1.230 51 Y CB -0.373 38.073 38.460 -0.024 0.000 1.146 51 Y HN 0.562 nan 8.280 nan 0.000 0.526 52 D N -0.534 119.948 120.400 0.136 0.000 2.182 52 D HA -0.176 4.459 4.640 -0.008 0.000 0.201 52 D C 0.886 177.231 176.300 0.074 0.000 0.986 52 D CA 0.979 55.027 54.000 0.080 0.000 0.847 52 D CB 0.072 40.898 40.800 0.043 0.000 0.942 52 D HN 0.279 nan 8.370 nan 0.000 0.467 53 Q N 0.342 120.191 119.800 0.082 0.000 2.204 53 Q HA 0.346 4.681 4.340 -0.008 0.000 0.209 53 Q C 0.058 176.115 176.000 0.094 0.000 0.861 53 Q CA -0.280 55.566 55.803 0.072 0.000 0.971 53 Q CB 0.870 29.641 28.738 0.056 0.000 1.095 53 Q HN 0.259 nan 8.270 nan 0.000 0.486 54 A N 0.974 123.865 122.820 0.118 0.000 2.531 54 A HA 0.223 4.538 4.320 -0.008 0.000 0.236 54 A C 0.090 177.807 177.584 0.222 0.000 1.062 54 A CA 0.585 52.725 52.037 0.171 0.000 0.760 54 A CB 0.256 19.340 19.000 0.139 0.000 0.995 54 A HN 0.102 nan 8.150 nan 0.000 0.501 55 T N 2.516 117.246 114.554 0.293 0.000 2.991 55 T HA 0.421 4.766 4.350 -0.008 0.000 0.347 55 T C 0.173 174.912 174.700 0.065 0.000 1.122 55 T CA -0.040 62.155 62.100 0.158 0.000 1.062 55 T CB 0.385 69.313 68.868 0.100 0.000 1.043 55 T HN 0.947 nan 8.240 nan 0.000 0.491 56 S N 3.162 118.767 115.700 -0.158 0.000 2.580 56 S HA 0.512 4.977 4.470 -0.008 0.000 0.274 56 S C 0.835 175.271 174.600 -0.274 0.000 1.329 56 S CA -0.744 57.090 58.200 -0.611 0.000 1.036 56 S CB 0.891 63.763 63.200 -0.547 0.000 0.919 56 S HN 0.577 nan 8.310 nan 0.000 0.515 57 L N 0.728 121.798 121.223 -0.255 0.000 2.641 57 L HA 0.401 4.736 4.340 -0.008 0.000 0.207 57 L C 0.494 177.330 176.870 -0.057 0.000 1.049 57 L CA -0.155 54.618 54.840 -0.112 0.000 0.866 57 L CB 0.052 42.066 42.059 -0.076 0.000 1.264 57 L HN 0.714 nan 8.230 nan 0.000 0.483 58 R N -0.639 119.819 120.500 -0.070 0.000 2.747 58 R HA 0.597 4.932 4.340 -0.008 0.000 0.272 58 R C -1.376 174.860 176.300 -0.106 0.000 1.032 58 R CA -0.612 55.474 56.100 -0.023 0.000 0.896 58 R CB 1.789 32.064 30.300 -0.040 0.000 1.253 58 R HN -0.047 nan 8.270 nan 0.000 0.461 59 I N 1.138 121.615 120.570 -0.156 0.000 2.465 59 I HA 0.631 4.796 4.170 -0.008 0.000 0.291 59 I C -1.660 174.347 176.117 -0.183 0.000 1.014 59 I CA -1.307 59.818 61.300 -0.290 0.000 1.093 59 I CB 1.785 39.419 38.000 -0.610 0.000 1.267 59 I HN 0.662 nan 8.210 nan 0.000 0.431 60 L N 7.806 128.951 121.223 -0.130 0.000 2.422 60 L HA 0.577 4.912 4.340 -0.008 0.000 0.264 60 L C -1.543 175.305 176.870 -0.038 0.000 0.984 60 L CA -0.313 54.475 54.840 -0.086 0.000 0.819 60 L CB 1.897 43.908 42.059 -0.081 0.000 1.330 60 L HN 0.623 nan 8.230 nan 0.000 0.410 61 N N 2.413 121.089 118.700 -0.040 0.000 2.485 61 N HA 0.202 4.938 4.740 -0.008 0.000 0.243 61 N C -0.356 175.124 175.510 -0.051 0.000 0.987 61 N CA -0.251 52.797 53.050 -0.004 0.000 0.940 61 N CB 0.722 39.206 38.487 -0.006 0.000 1.122 61 N HN 0.822 nan 8.380 nan 0.000 0.509 62 N N 2.936 121.565 118.700 -0.119 0.000 2.268 62 N HA 0.172 4.907 4.740 -0.008 0.000 0.204 62 N C 1.078 176.478 175.510 -0.183 0.000 1.124 62 N CA 0.324 53.262 53.050 -0.187 0.000 0.838 62 N CB 0.241 38.543 38.487 -0.309 0.000 0.994 62 N HN 0.643 nan 8.380 nan 0.000 0.489 63 G N 0.518 109.275 108.800 -0.071 0.000 2.234 63 G HA2 -0.323 3.633 3.960 -0.008 0.000 0.235 63 G HA3 -0.323 3.633 3.960 -0.008 0.000 0.235 63 G C 0.681 175.716 174.900 0.225 0.000 0.997 63 G CA 0.458 45.591 45.100 0.054 0.000 0.623 63 G HN 0.720 nan 8.290 nan 0.000 0.514 64 H N -0.900 118.284 119.070 0.190 0.000 3.360 64 H HA 0.721 5.287 4.556 0.016 0.000 0.262 64 H C 0.715 176.211 175.328 0.279 0.000 1.149 64 H CA 0.900 57.151 56.048 0.338 0.000 1.181 64 H CB 0.484 30.407 29.762 0.268 0.000 1.564 64 H HN 1.533 nan 8.280 nan 0.000 0.565 65 A N 1.150 124.018 122.820 0.081 0.000 2.410 65 A HA 0.444 4.760 4.320 -0.008 0.000 0.300 65 A C -2.078 175.558 177.584 0.085 0.000 1.077 65 A CA -0.613 51.473 52.037 0.082 0.000 0.610 65 A CB 0.240 19.268 19.000 0.046 0.000 1.371 65 A HN 0.248 nan 8.150 nan 0.000 0.510 66 F N 0.231 120.245 119.950 0.107 0.000 2.507 66 F HA 0.843 5.353 4.527 -0.029 0.000 0.325 66 F C -0.674 175.107 175.800 -0.032 0.000 1.116 66 F CA -1.300 56.682 58.000 -0.030 0.000 0.930 66 F CB 1.331 40.272 39.000 -0.099 0.000 1.146 66 F HN 0.299 nan 8.300 nan 0.000 0.447 67 N N 2.339 121.064 118.700 0.042 0.000 2.399 67 N HA 0.491 5.226 4.740 -0.008 0.000 0.295 67 N C -1.236 174.170 175.510 -0.173 0.000 1.048 67 N CA -0.689 52.321 53.050 -0.067 0.000 0.886 67 N CB 2.416 40.854 38.487 -0.081 0.000 1.185 67 N HN 0.542 nan 8.380 nan 0.000 0.487 68 V N 2.199 121.860 119.914 -0.421 0.000 2.364 68 V HA 0.223 4.339 4.120 -0.008 0.000 0.272 68 V C 0.292 176.161 176.094 -0.375 0.000 1.036 68 V CA -0.578 61.379 62.300 -0.572 0.000 0.880 68 V CB 0.530 31.673 31.823 -1.133 0.000 0.991 68 V HN 0.539 nan 8.190 nan 0.000 0.460 69 E N 4.251 124.288 120.200 -0.271 0.000 2.242 69 E HA 0.609 4.955 4.350 -0.008 0.000 0.275 69 E C -1.309 175.152 176.600 -0.232 0.000 1.002 69 E CA -0.387 55.942 56.400 -0.119 0.000 0.841 69 E CB 1.654 31.301 29.700 -0.088 0.000 1.109 69 E HN 0.478 nan 8.360 nan 0.000 0.394 70 F N 0.460 120.391 119.950 -0.031 0.000 2.556 70 F HA 0.179 4.702 4.527 -0.008 0.000 0.327 70 F C 0.259 176.075 175.800 0.026 0.000 1.059 70 F CA -1.105 56.899 58.000 0.006 0.000 0.953 70 F CB 1.241 40.239 39.000 -0.003 0.000 1.227 70 F HN 0.304 nan 8.300 nan 0.000 0.478 71 D N 1.454 121.982 120.400 0.215 0.000 2.338 71 D HA 0.091 4.726 4.640 -0.008 0.000 0.255 71 D C -0.174 176.235 176.300 0.181 0.000 1.237 71 D CA -0.135 53.956 54.000 0.152 0.000 0.883 71 D CB 0.421 41.285 40.800 0.106 0.000 1.087 71 D HN 0.531 nan 8.370 nan 0.000 0.485 72 D N 1.160 121.683 120.400 0.205 0.000 2.643 72 D HA -0.040 4.595 4.640 -0.008 0.000 0.244 72 D C 0.706 177.164 176.300 0.263 0.000 1.257 72 D CA -0.246 53.898 54.000 0.239 0.000 0.831 72 D CB -0.330 40.720 40.800 0.416 0.000 1.043 72 D HN 0.187 nan 8.370 nan 0.000 0.488 73 S N -1.187 114.621 115.700 0.180 0.000 2.562 73 S HA 0.071 4.536 4.470 -0.008 0.000 0.221 73 S C 0.689 175.361 174.600 0.118 0.000 0.975 73 S CA -0.020 58.276 58.200 0.159 0.000 0.918 73 S CB 0.039 63.306 63.200 0.111 0.000 0.772 73 S HN 0.300 nan 8.310 nan 0.000 0.531 74 Q N -0.198 119.655 119.800 0.088 0.000 2.590 74 Q HA 0.327 4.663 4.340 -0.008 0.000 0.295 74 Q C -1.858 174.150 176.000 0.012 0.000 0.973 74 Q CA -0.930 54.901 55.803 0.047 0.000 0.768 74 Q CB 0.973 29.737 28.738 0.043 0.000 1.479 74 Q HN 0.033 nan 8.270 nan 0.000 0.419 75 D N 1.480 121.874 120.400 -0.010 0.000 2.688 75 D HA 0.087 4.722 4.640 -0.008 0.000 0.228 75 D C 0.216 176.519 176.300 0.004 0.000 1.116 75 D CA 0.430 54.412 54.000 -0.030 0.000 1.023 75 D CB 0.350 41.126 40.800 -0.040 0.000 1.100 75 D HN 0.285 nan 8.370 nan 0.000 0.487 76 K N 0.139 120.554 120.400 0.024 0.000 2.128 76 K HA 0.176 4.492 4.320 -0.008 0.000 0.202 76 K C 0.700 177.344 176.600 0.072 0.000 1.050 76 K CA 0.420 56.738 56.287 0.051 0.000 0.966 76 K CB 0.621 33.163 32.500 0.070 0.000 0.759 76 K HN 0.108 nan 8.250 nan 0.000 0.454 77 A N 1.817 124.679 122.820 0.069 0.000 2.363 77 A HA 0.477 4.793 4.320 -0.008 0.000 0.296 77 A C -0.575 177.117 177.584 0.180 0.000 1.237 77 A CA -0.688 51.434 52.037 0.142 0.000 0.773 77 A CB 0.719 19.672 19.000 -0.079 0.000 1.153 77 A HN 0.024 nan 8.150 nan 0.000 0.473 78 V N 0.532 120.566 119.914 0.199 0.000 3.040 78 V HA 0.917 5.032 4.120 -0.008 0.000 0.312 78 V C -1.139 174.972 176.094 0.029 0.000 1.115 78 V CA -1.050 61.321 62.300 0.119 0.000 0.998 78 V CB 1.781 33.609 31.823 0.009 0.000 1.042 78 V HN 0.940 nan 8.190 nan 0.000 0.433 79 L N 2.524 123.713 121.223 -0.057 0.000 2.341 79 L HA 0.811 5.147 4.340 -0.008 0.000 0.278 79 L C -0.310 176.461 176.870 -0.164 0.000 1.005 79 L CA 0.009 54.697 54.840 -0.254 0.000 0.818 79 L CB 1.360 43.053 42.059 -0.611 0.000 1.259 79 L HN 0.969 nan 8.230 nan 0.000 0.418 80 K N 2.769 123.065 120.400 -0.174 0.000 2.469 80 K HA 0.872 5.187 4.320 -0.008 0.000 0.268 80 K C -0.310 176.203 176.600 -0.144 0.000 1.027 80 K CA -0.639 55.582 56.287 -0.111 0.000 0.893 80 K CB 1.765 34.223 32.500 -0.070 0.000 1.460 80 K HN 0.892 nan 8.250 nan 0.000 0.449 81 G N -0.045 108.696 108.800 -0.099 0.000 2.593 81 G HA2 0.064 4.020 3.960 -0.008 0.000 0.237 81 G HA3 0.064 4.020 3.960 -0.008 0.000 0.237 81 G C 0.470 175.297 174.900 -0.120 0.000 1.312 81 G CA 0.057 45.104 45.100 -0.089 0.000 0.896 81 G HN 1.309 nan 8.290 nan 0.000 0.574 82 G N -0.873 107.884 108.800 -0.072 0.000 2.583 82 G HA2 -0.043 3.913 3.960 -0.008 0.000 0.292 82 G HA3 -0.043 3.913 3.960 -0.008 0.000 0.292 82 G C -0.417 174.477 174.900 -0.011 0.000 1.203 82 G CA 1.626 46.697 45.100 -0.048 0.000 0.987 82 G HN 1.614 nan 8.290 nan 0.000 0.554 83 P HA 0.284 nan 4.420 nan 0.000 0.261 83 P C 0.595 177.863 177.300 -0.054 0.000 1.268 83 P CA 0.130 63.222 63.100 -0.013 0.000 0.833 83 P CB 0.023 31.734 31.700 0.018 0.000 1.231 84 L N 0.544 121.701 121.223 -0.109 0.000 2.350 84 L HA 0.361 4.696 4.340 -0.008 0.000 0.275 84 L C 0.247 177.129 176.870 0.019 0.000 1.099 84 L CA -0.320 54.470 54.840 -0.084 0.000 0.808 84 L CB 0.419 42.340 42.059 -0.229 0.000 1.149 84 L HN -0.243 nan 8.230 nan 0.000 0.442 85 D N 2.368 122.828 120.400 0.100 0.000 2.381 85 D HA 0.563 5.199 4.640 -0.008 0.000 0.235 85 D C 0.393 176.759 176.300 0.110 0.000 1.068 85 D CA 0.359 54.404 54.000 0.074 0.000 0.832 85 D CB 1.867 42.699 40.800 0.053 0.000 1.101 85 D HN 0.778 nan 8.370 nan 0.000 0.515 86 G N 1.914 110.745 108.800 0.052 0.000 2.685 86 G HA2 -0.142 3.813 3.960 -0.008 0.000 0.387 86 G HA3 -0.142 3.813 3.960 -0.008 0.000 0.387 86 G C -0.516 174.413 174.900 0.049 0.000 1.324 86 G CA -0.920 44.181 45.100 0.001 0.000 0.878 86 G HN 0.417 nan 8.290 nan 0.000 0.527 87 T N 0.853 115.366 114.554 -0.068 0.000 2.795 87 T HA 0.612 4.958 4.350 -0.008 0.000 0.282 87 T C -0.975 173.626 174.700 -0.165 0.000 0.980 87 T CA 0.097 62.167 62.100 -0.050 0.000 1.012 87 T CB 1.107 69.914 68.868 -0.101 0.000 0.936 87 T HN 0.491 nan 8.240 nan 0.000 0.457 88 Y N 1.729 121.928 120.300 -0.169 0.000 2.341 88 Y HA 0.467 5.012 4.550 -0.009 0.000 0.338 88 Y C 0.763 176.555 175.900 -0.181 0.000 0.965 88 Y CA -1.100 56.894 58.100 -0.177 0.000 1.108 88 Y CB 1.237 39.625 38.460 -0.120 0.000 1.180 88 Y HN 0.373 nan 8.280 nan 0.000 0.458 89 R N 2.533 122.835 120.500 -0.330 0.000 2.349 89 R HA 0.395 4.730 4.340 -0.008 0.000 0.299 89 R C -0.931 175.260 176.300 -0.181 0.000 1.027 89 R CA -1.111 54.783 56.100 -0.342 0.000 0.958 89 R CB 1.149 31.009 30.300 -0.732 0.000 1.047 89 R HN 0.554 nan 8.270 nan 0.000 0.468 90 L N 4.375 125.553 121.223 -0.076 0.000 2.410 90 L HA 0.118 4.454 4.340 -0.008 0.000 0.273 90 L C 0.478 177.266 176.870 -0.137 0.000 1.144 90 L CA 0.804 55.439 54.840 -0.342 0.000 0.863 90 L CB 0.589 42.318 42.059 -0.550 0.000 1.140 90 L HN 0.812 nan 8.230 nan 0.000 0.463 91 I N 2.429 122.987 120.570 -0.020 0.000 3.718 91 I HA 0.203 4.368 4.170 -0.008 0.000 0.297 91 I C -0.328 175.874 176.117 0.140 0.000 1.220 91 I CA 0.058 61.452 61.300 0.155 0.000 1.381 91 I CB 0.290 38.437 38.000 0.245 0.000 1.238 91 I HN 0.894 nan 8.210 nan 0.000 0.448 92 Q N 0.560 120.408 119.800 0.080 0.000 2.687 92 Q HA 0.408 4.744 4.340 -0.008 0.000 0.295 92 Q C -1.282 174.821 176.000 0.172 0.000 0.920 92 Q CA -0.770 55.116 55.803 0.137 0.000 0.766 92 Q CB 1.489 30.249 28.738 0.036 0.000 1.467 92 Q HN 0.157 nan 8.270 nan 0.000 0.415 93 F N -0.944 119.086 119.950 0.134 0.000 2.601 93 F HA 0.909 5.435 4.527 -0.002 0.000 0.309 93 F C -1.257 174.517 175.800 -0.044 0.000 1.089 93 F CA -0.564 57.427 58.000 -0.015 0.000 0.940 93 F CB 1.853 40.803 39.000 -0.083 0.000 1.273 93 F HN 0.901 nan 8.300 nan 0.000 0.450 94 H N 0.003 119.114 119.070 0.069 0.000 2.960 94 H HA 0.661 5.215 4.556 -0.003 0.000 0.323 94 H C -2.213 172.847 175.328 -0.447 0.000 1.326 94 H CA -1.091 54.835 56.048 -0.202 0.000 1.124 94 H CB 1.772 31.439 29.762 -0.158 0.000 1.853 94 H HN 0.643 nan 8.280 nan 0.000 0.536 95 F N -0.361 119.442 119.950 -0.245 0.000 2.631 95 F HA 0.497 5.015 4.527 -0.015 0.000 0.328 95 F C 0.017 175.731 175.800 -0.144 0.000 1.067 95 F CA -0.691 57.226 58.000 -0.139 0.000 0.969 95 F CB 1.722 40.764 39.000 0.069 0.000 1.332 95 F HN 0.422 nan 8.300 nan 0.000 0.490 96 H N 0.223 119.613 119.070 0.533 0.000 2.744 96 H HA 0.310 4.862 4.556 -0.007 0.000 0.339 96 H C -1.544 174.079 175.328 0.491 0.000 1.004 96 H CA -0.985 55.253 56.048 0.317 0.000 1.257 96 H CB 1.598 31.513 29.762 0.256 0.000 1.552 96 H HN 0.794 nan 8.280 nan 0.000 0.522 97 W N 2.031 123.577 121.300 0.410 0.000 3.047 97 W HA 0.732 5.376 4.660 -0.027 0.000 0.341 97 W C -0.589 176.146 176.519 0.359 0.000 1.225 97 W CA -1.370 56.181 57.345 0.343 0.000 1.150 97 W CB 0.552 30.235 29.460 0.370 0.000 1.470 97 W HN 0.657 nan 8.180 nan 0.000 0.578 98 G N -0.261 108.831 108.800 0.486 0.000 2.705 98 G HA2 0.426 4.381 3.960 -0.008 0.000 0.299 98 G HA3 0.426 4.381 3.960 -0.008 0.000 0.299 98 G C 0.198 175.337 174.900 0.398 0.000 1.315 98 G CA -0.425 44.920 45.100 0.409 0.000 1.045 98 G HN 0.894 nan 8.290 nan 0.000 0.517 99 S N -1.539 114.347 115.700 0.311 0.000 2.501 99 S HA 0.297 4.762 4.470 -0.008 0.000 0.220 99 S C 0.634 175.344 174.600 0.183 0.000 0.997 99 S CA 0.062 58.408 58.200 0.243 0.000 0.919 99 S CB -0.291 63.031 63.200 0.203 0.000 0.778 99 S HN 0.304 nan 8.310 nan 0.000 0.523 100 L N 0.702 122.027 121.223 0.169 0.000 2.376 100 L HA 0.498 4.834 4.340 -0.008 0.000 0.258 100 L C -0.081 176.844 176.870 0.091 0.000 1.013 100 L CA -0.925 53.981 54.840 0.109 0.000 0.822 100 L CB 1.531 43.643 42.059 0.088 0.000 1.388 100 L HN -0.192 nan 8.230 nan 0.000 0.413 101 D N 1.265 121.699 120.400 0.056 0.000 2.263 101 D HA -0.086 4.549 4.640 -0.008 0.000 0.208 101 D C 1.728 178.035 176.300 0.013 0.000 0.971 101 D CA 1.293 55.316 54.000 0.038 0.000 0.867 101 D CB 0.097 40.908 40.800 0.018 0.000 0.929 101 D HN 0.824 nan 8.370 nan 0.000 0.492 102 G N -0.051 108.748 108.800 -0.002 0.000 2.920 102 G HA2 -0.028 3.927 3.960 -0.008 0.000 0.208 102 G HA3 -0.028 3.927 3.960 -0.008 0.000 0.208 102 G C 0.478 175.326 174.900 -0.086 0.000 1.159 102 G CA 0.034 45.107 45.100 -0.046 0.000 0.784 102 G HN 0.368 nan 8.290 nan 0.000 0.535 103 Q N -3.427 116.328 119.800 -0.076 0.000 2.534 103 Q HA 0.610 4.946 4.340 -0.008 0.000 0.290 103 Q C 0.096 175.963 176.000 -0.222 0.000 0.991 103 Q CA -0.525 55.142 55.803 -0.228 0.000 0.783 103 Q CB 1.520 30.148 28.738 -0.183 0.000 1.470 103 Q HN 0.354 nan 8.270 nan 0.000 0.406 104 G N 0.539 108.981 108.800 -0.597 0.000 3.345 104 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.199 104 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.199 104 G C 0.088 174.870 174.900 -0.196 0.000 1.057 104 G CA 0.078 44.987 45.100 -0.319 0.000 0.865 104 G HN 1.127 nan 8.290 nan 0.000 0.449 105 S N 0.535 116.176 115.700 -0.098 0.000 2.593 105 S HA 0.572 5.038 4.470 -0.008 0.000 0.269 105 S C 0.846 175.475 174.600 0.047 0.000 1.334 105 S CA 0.700 58.996 58.200 0.161 0.000 1.015 105 S CB 1.963 65.406 63.200 0.404 0.000 0.912 105 S HN 0.402 nan 8.310 nan 0.000 0.541 106 E N 0.500 120.823 120.200 0.205 0.000 2.110 106 E HA 0.050 4.396 4.350 -0.008 0.000 0.193 106 E C -0.087 176.540 176.600 0.044 0.000 0.950 106 E CA 0.401 56.873 56.400 0.120 0.000 0.840 106 E CB -0.161 29.573 29.700 0.057 0.000 0.809 106 E HN 0.765 nan 8.360 nan 0.000 0.465 107 H N 0.702 119.903 119.070 0.217 0.000 2.615 107 H HA 0.153 4.704 4.556 -0.008 0.000 0.363 107 H C 0.054 175.552 175.328 0.284 0.000 1.148 107 H CA 0.479 56.661 56.048 0.223 0.000 1.401 107 H CB 0.989 30.927 29.762 0.295 0.000 1.461 107 H HN 0.019 nan 8.280 nan 0.000 0.588 108 T N -1.066 113.623 114.554 0.224 0.000 2.906 108 T HA 0.602 4.947 4.350 -0.008 0.000 0.295 108 T C -0.944 173.746 174.700 -0.017 0.000 1.061 108 T CA -1.021 61.106 62.100 0.045 0.000 1.000 108 T CB 1.192 70.030 68.868 -0.051 0.000 1.103 108 T HN 0.270 nan 8.240 nan 0.000 0.486 109 V N 2.427 122.268 119.914 -0.123 0.000 2.350 109 V HA 0.366 4.481 4.120 -0.008 0.000 0.285 109 V C -0.391 175.592 176.094 -0.185 0.000 1.014 109 V CA -0.631 61.562 62.300 -0.177 0.000 0.831 109 V CB 0.718 32.461 31.823 -0.133 0.000 1.000 109 V HN 1.119 nan 8.190 nan 0.000 0.433 110 D N 4.728 125.006 120.400 -0.203 0.000 2.708 110 D HA -0.180 4.456 4.640 -0.008 0.000 0.236 110 D C 1.097 177.318 176.300 -0.132 0.000 1.146 110 D CA 0.978 54.878 54.000 -0.168 0.000 0.662 110 D CB -0.426 40.273 40.800 -0.169 0.000 1.059 110 D HN 0.851 nan 8.370 nan 0.000 0.428 111 K N -2.710 117.614 120.400 -0.128 0.000 3.547 111 K HA -0.264 4.051 4.320 -0.008 0.000 0.309 111 K C 0.597 177.110 176.600 -0.145 0.000 1.324 111 K CA 1.363 57.582 56.287 -0.113 0.000 0.988 111 K CB -1.256 31.190 32.500 -0.089 0.000 1.261 111 K HN 0.567 nan 8.250 nan 0.000 0.444 112 K N 2.474 122.761 120.400 -0.189 0.000 2.368 112 K HA 0.122 4.438 4.320 -0.008 0.000 0.282 112 K C -0.324 176.075 176.600 -0.336 0.000 1.035 112 K CA 0.135 56.254 56.287 -0.280 0.000 0.973 112 K CB 0.543 32.828 32.500 -0.357 0.000 0.957 112 K HN -0.012 nan 8.250 nan 0.000 0.474 113 K N 3.187 123.385 120.400 -0.337 0.000 2.130 113 K HA 0.216 4.532 4.320 -0.008 0.000 0.268 113 K C -0.910 175.459 176.600 -0.385 0.000 0.983 113 K CA -0.640 55.471 56.287 -0.294 0.000 0.893 113 K CB 0.953 33.286 32.500 -0.278 0.000 1.066 113 K HN 0.399 nan 8.250 nan 0.000 0.450 114 Y N -0.444 119.766 120.300 -0.150 0.000 2.568 114 Y HA 0.243 4.788 4.550 -0.009 0.000 0.327 114 Y C 1.224 177.120 175.900 -0.007 0.000 1.163 114 Y CA -0.324 57.739 58.100 -0.061 0.000 1.219 114 Y CB 1.370 39.838 38.460 0.013 0.000 1.308 114 Y HN 0.735 nan 8.280 nan 0.000 0.503 115 A N 0.764 123.716 122.820 0.219 0.000 2.067 115 A HA 0.405 4.720 4.320 -0.008 0.000 0.219 115 A C 0.677 178.407 177.584 0.242 0.000 1.158 115 A CA 1.546 53.680 52.037 0.161 0.000 0.661 115 A CB -0.511 18.564 19.000 0.125 0.000 0.801 115 A HN 0.759 nan 8.150 nan 0.000 0.452 116 A N -1.673 121.341 122.820 0.323 0.000 2.566 116 A HA 0.647 4.962 4.320 -0.008 0.000 0.290 116 A C -1.082 176.763 177.584 0.434 0.000 1.071 116 A CA -0.261 52.029 52.037 0.421 0.000 0.658 116 A CB 0.629 19.917 19.000 0.479 0.000 1.285 116 A HN 0.207 nan 8.150 nan 0.000 0.427 117 E N 0.052 120.514 120.200 0.438 0.000 2.278 117 E HA 0.517 4.862 4.350 -0.008 0.000 0.272 117 E C -1.963 174.699 176.600 0.102 0.000 0.890 117 E CA -0.654 55.909 56.400 0.271 0.000 0.770 117 E CB 1.747 31.595 29.700 0.246 0.000 1.212 117 E HN 0.805 nan 8.360 nan 0.000 0.415 118 L N 4.613 125.825 121.223 -0.019 0.000 2.289 118 L HA 0.427 4.762 4.340 -0.008 0.000 0.285 118 L C -1.488 175.234 176.870 -0.246 0.000 1.049 118 L CA -0.081 54.543 54.840 -0.360 0.000 0.804 118 L CB 0.976 42.810 42.059 -0.376 0.000 1.195 118 L HN 0.624 nan 8.230 nan 0.000 0.428 119 H N 5.560 124.388 119.070 -0.404 0.000 2.587 119 H HA 0.462 5.013 4.556 -0.009 0.000 0.325 119 H C -1.011 174.160 175.328 -0.260 0.000 1.012 119 H CA -0.810 55.079 56.048 -0.264 0.000 1.213 119 H CB 1.388 30.982 29.762 -0.280 0.000 1.431 119 H HN 0.513 nan 8.280 nan 0.000 0.492 120 L N 4.814 126.057 121.223 0.033 0.000 2.264 120 L HA 0.245 4.580 4.340 -0.008 0.000 0.287 120 L C -0.443 176.430 176.870 0.004 0.000 1.039 120 L CA -0.697 54.154 54.840 0.019 0.000 0.829 120 L CB 1.002 43.114 42.059 0.088 0.000 1.211 120 L HN 0.373 nan 8.230 nan 0.000 0.427 121 V N 2.769 122.663 119.914 -0.033 0.000 2.461 121 V HA 0.298 4.413 4.120 -0.008 0.000 0.275 121 V C -0.361 175.683 176.094 -0.083 0.000 1.047 121 V CA -0.545 61.783 62.300 0.046 0.000 0.955 121 V CB 0.627 32.564 31.823 0.191 0.000 0.988 121 V HN 0.608 nan 8.190 nan 0.000 0.471 122 H N 3.385 122.551 119.070 0.159 0.000 2.690 122 H HA 0.655 5.207 4.556 -0.005 0.000 0.368 122 H C -0.727 174.832 175.328 0.385 0.000 1.150 122 H CA -0.722 55.441 56.048 0.191 0.000 1.174 122 H CB 1.598 31.426 29.762 0.110 0.000 1.684 122 H HN 0.789 nan 8.280 nan 0.000 0.538 123 W N 1.087 122.617 121.300 0.383 0.000 2.736 123 W HA 0.419 5.074 4.660 -0.009 0.000 0.335 123 W C -0.667 175.853 176.519 0.002 0.000 1.059 123 W CA -0.932 56.572 57.345 0.265 0.000 1.226 123 W CB 0.933 30.552 29.460 0.265 0.000 1.416 123 W HN 0.457 nan 8.180 nan 0.000 0.505 124 N N 3.361 122.013 118.700 -0.081 0.000 2.429 124 N HA -0.035 4.701 4.740 -0.008 0.000 0.271 124 N C 0.696 176.122 175.510 -0.140 0.000 1.272 124 N CA 0.712 53.380 53.050 -0.636 0.000 0.921 124 N CB 0.814 39.034 38.487 -0.445 0.000 1.128 124 N HN 0.539 nan 8.380 nan 0.000 0.481 128 Y N 1.856 122.206 120.300 0.083 0.000 2.466 128 Y HA 0.350 4.896 4.550 -0.008 0.000 0.272 128 Y C 1.861 177.805 175.900 0.074 0.000 1.169 128 Y CA 0.612 58.751 58.100 0.064 0.000 1.285 128 Y CB 0.772 39.251 38.460 0.031 0.000 1.078 128 Y HN 0.479 nan 8.280 nan 0.000 0.523 129 G N 0.710 109.677 108.800 0.277 0.000 2.609 129 G HA2 -0.369 3.586 3.960 -0.008 0.000 0.235 129 G HA3 -0.369 3.586 3.960 -0.008 0.000 0.235 129 G C -0.069 174.860 174.900 0.047 0.000 1.177 129 G CA 0.863 46.087 45.100 0.208 0.000 0.707 129 G HN 0.525 nan 8.290 nan 0.000 0.513 130 D N -2.222 118.015 120.400 -0.272 0.000 2.609 130 D HA 0.535 5.170 4.640 -0.008 0.000 0.239 130 D C 0.495 176.258 176.300 -0.896 0.000 1.229 130 D CA -0.267 53.263 54.000 -0.783 0.000 0.808 130 D CB 0.006 40.602 40.800 -0.339 0.000 1.448 130 D HN 0.271 nan 8.370 nan 0.000 0.433 131 F N 1.379 120.529 119.950 -1.334 0.000 2.120 131 F HA -0.016 4.508 4.527 -0.005 0.000 0.300 131 F C 2.172 177.742 175.800 -0.383 0.000 1.095 131 F CA 2.632 60.112 58.000 -0.866 0.000 1.249 131 F CB -0.459 38.145 39.000 -0.660 0.000 0.995 131 F HN 0.553 nan 8.300 nan 0.000 0.480 132 G N 0.154 108.805 108.800 -0.247 0.000 2.450 132 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.220 132 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.220 132 G C 1.743 176.483 174.900 -0.266 0.000 1.130 132 G CA 0.818 45.785 45.100 -0.220 0.000 0.760 132 G HN 0.228 nan 8.290 nan 0.000 0.557 133 K N 0.701 120.952 120.400 -0.247 0.000 2.137 133 K HA 0.235 4.551 4.320 -0.008 0.000 0.202 133 K C 2.859 179.268 176.600 -0.318 0.000 1.052 133 K CA 0.919 57.079 56.287 -0.211 0.000 0.961 133 K CB -0.720 31.720 32.500 -0.100 0.000 0.741 133 K HN 0.227 nan 8.250 nan 0.000 0.452 134 A N 1.766 124.409 122.820 -0.296 0.000 1.940 134 A HA -0.140 4.176 4.320 -0.008 0.000 0.219 134 A C 2.261 179.624 177.584 -0.369 0.000 1.176 134 A CA 2.011 53.882 52.037 -0.277 0.000 0.631 134 A CB -0.870 18.134 19.000 0.006 0.000 0.814 134 A HN 0.155 nan 8.150 nan 0.000 0.446 135 V N -3.255 116.379 119.914 -0.467 0.000 3.078 135 V HA -0.109 4.006 4.120 -0.008 0.000 0.265 135 V C 1.523 177.452 176.094 -0.274 0.000 1.122 135 V CA 1.650 63.712 62.300 -0.397 0.000 1.141 135 V CB -0.694 30.836 31.823 -0.489 0.000 0.735 135 V HN 0.464 nan 8.190 nan 0.000 0.498 136 Q N 0.202 119.828 119.800 -0.290 0.000 2.360 136 Q HA 0.275 4.610 4.340 -0.008 0.000 0.202 136 Q C 0.167 176.018 176.000 -0.248 0.000 0.915 136 Q CA 0.347 56.014 55.803 -0.226 0.000 0.943 136 Q CB 0.339 28.957 28.738 -0.199 0.000 1.064 136 Q HN 0.700 nan 8.270 nan 0.000 0.511 137 Q N 0.273 119.875 119.800 -0.329 0.000 2.345 137 Q HA 0.275 4.610 4.340 -0.008 0.000 0.268 137 Q C -1.779 174.135 176.000 -0.144 0.000 1.054 137 Q CA -2.039 53.572 55.803 -0.319 0.000 0.835 137 Q CB 1.589 29.886 28.738 -0.734 0.000 1.339 137 Q HN -0.087 nan 8.270 nan 0.000 0.447 138 P HA -0.134 nan 4.420 nan 0.000 0.222 138 P C 0.109 177.434 177.300 0.043 0.000 1.147 138 P CA 1.291 64.392 63.100 0.001 0.000 0.790 138 P CB 0.424 32.136 31.700 0.020 0.000 0.780 139 D N -1.501 118.956 120.400 0.096 0.000 2.696 139 D HA 0.135 4.770 4.640 -0.008 0.000 0.269 139 D C 1.547 178.028 176.300 0.301 0.000 1.319 139 D CA -0.462 53.653 54.000 0.192 0.000 0.826 139 D CB -0.849 40.082 40.800 0.219 0.000 1.086 139 D HN 0.004 nan 8.370 nan 0.000 0.481 140 G N 0.360 109.255 108.800 0.159 0.000 2.403 140 G HA2 0.098 4.053 3.960 -0.008 0.000 0.216 140 G HA3 0.098 4.053 3.960 -0.008 0.000 0.216 140 G C 0.692 175.761 174.900 0.281 0.000 1.154 140 G CA 0.333 45.530 45.100 0.160 0.000 0.784 140 G HN 0.283 nan 8.290 nan 0.000 0.538 141 L N -0.224 121.135 121.223 0.226 0.000 2.323 141 L HA 0.745 5.081 4.340 -0.008 0.000 0.265 141 L C -0.596 176.335 176.870 0.101 0.000 1.012 141 L CA -1.130 53.861 54.840 0.252 0.000 0.820 141 L CB 2.419 44.529 42.059 0.084 0.000 1.334 141 L HN 0.052 nan 8.230 nan 0.000 0.427 142 A N 1.966 124.798 122.820 0.019 0.000 2.357 142 A HA 0.720 5.036 4.320 -0.008 0.000 0.295 142 A C -1.091 176.360 177.584 -0.223 0.000 1.121 142 A CA -0.422 51.408 52.037 -0.345 0.000 0.742 142 A CB 1.407 19.915 19.000 -0.821 0.000 1.181 142 A HN 0.339 nan 8.150 nan 0.000 0.454 143 V N 3.239 122.879 119.914 -0.457 0.000 2.448 143 V HA 0.398 4.513 4.120 -0.008 0.000 0.295 143 V C -0.513 175.417 176.094 -0.274 0.000 1.025 143 V CA -0.576 61.467 62.300 -0.428 0.000 0.859 143 V CB 1.449 32.648 31.823 -1.041 0.000 0.988 143 V HN 0.796 nan 8.190 nan 0.000 0.431 144 L N 4.754 125.952 121.223 -0.042 0.000 2.260 144 L HA 0.746 5.081 4.340 -0.008 0.000 0.289 144 L C 0.653 177.592 176.870 0.114 0.000 1.057 144 L CA 0.456 55.299 54.840 0.005 0.000 0.811 144 L CB 0.832 42.913 42.059 0.037 0.000 1.184 144 L HN 0.755 nan 8.230 nan 0.000 0.429 145 G N 6.388 115.284 108.800 0.160 0.000 2.335 145 G HA2 0.625 4.580 3.960 -0.008 0.000 0.316 145 G HA3 0.625 4.580 3.960 -0.008 0.000 0.316 145 G C -0.856 173.981 174.900 -0.106 0.000 1.129 145 G CA -0.384 44.835 45.100 0.197 0.000 0.899 145 G HN 0.555 nan 8.290 nan 0.000 0.448 146 I N 1.801 122.289 120.570 -0.135 0.000 2.466 146 I HA 0.329 4.494 4.170 -0.008 0.000 0.289 146 I C -0.779 175.225 176.117 -0.189 0.000 1.026 146 I CA -0.704 60.484 61.300 -0.187 0.000 1.078 146 I CB 2.054 40.018 38.000 -0.061 0.000 1.249 146 I HN 0.247 nan 8.210 nan 0.000 0.429 147 F N 5.957 125.874 119.950 -0.055 0.000 2.389 147 F HA 0.404 4.927 4.527 -0.008 0.000 0.337 147 F C -0.061 175.679 175.800 -0.100 0.000 1.112 147 F CA -0.402 57.487 58.000 -0.186 0.000 1.192 147 F CB 0.649 39.187 39.000 -0.770 0.000 1.185 147 F HN 0.157 nan 8.300 nan 0.000 0.552 148 L N 3.406 124.775 121.223 0.242 0.000 2.333 148 L HA 0.442 4.777 4.340 -0.008 0.000 0.280 148 L C -0.367 176.654 176.870 0.253 0.000 1.004 148 L CA -0.651 54.318 54.840 0.214 0.000 0.820 148 L CB 1.718 43.917 42.059 0.233 0.000 1.247 148 L HN 0.602 nan 8.230 nan 0.000 0.416 149 K N 2.133 122.660 120.400 0.212 0.000 2.267 149 K HA 0.796 5.112 4.320 -0.008 0.000 0.246 149 K C -1.179 175.485 176.600 0.107 0.000 0.954 149 K CA -0.903 55.517 56.287 0.223 0.000 0.824 149 K CB 2.017 34.681 32.500 0.273 0.000 1.167 149 K HN 0.172 nan 8.250 nan 0.000 0.431 150 V N 2.024 121.981 119.914 0.071 0.000 2.461 150 V HA 0.468 4.584 4.120 -0.008 0.000 0.275 150 V C 0.596 176.703 176.094 0.021 0.000 1.047 150 V CA 0.745 63.058 62.300 0.023 0.000 0.955 150 V CB 0.284 32.110 31.823 0.004 0.000 0.988 150 V HN 1.112 nan 8.190 nan 0.000 0.471 151 G N 3.656 112.462 108.800 0.010 0.000 3.183 151 G HA2 0.189 4.144 3.960 -0.008 0.000 0.140 151 G HA3 0.189 4.144 3.960 -0.008 0.000 0.140 151 G C -0.242 174.660 174.900 0.003 0.000 1.209 151 G CA -0.105 45.001 45.100 0.011 0.000 1.438 151 G HN 0.544 nan 8.290 nan 0.000 0.700 152 S N 0.886 116.592 115.700 0.009 0.000 2.592 152 S HA 0.617 5.082 4.470 -0.008 0.000 0.271 152 S C 0.655 175.257 174.600 0.002 0.000 1.326 152 S CA 0.212 58.415 58.200 0.005 0.000 1.024 152 S CB 1.304 64.510 63.200 0.011 0.000 0.921 152 S HN 1.171 nan 8.310 nan 0.000 0.527 153 A N 1.847 124.666 122.820 -0.002 0.000 2.445 153 A HA 0.402 4.718 4.320 -0.008 0.000 0.242 153 A C 0.162 177.755 177.584 0.014 0.000 1.075 153 A CA -0.141 51.894 52.037 -0.004 0.000 0.777 153 A CB 0.028 19.024 19.000 -0.006 0.000 1.013 153 A HN 0.602 nan 8.150 nan 0.000 0.493 154 K N 2.797 123.211 120.400 0.023 0.000 2.334 154 K HA 0.462 4.777 4.320 -0.008 0.000 0.265 154 K C -2.311 174.330 176.600 0.068 0.000 1.039 154 K CA -2.057 54.261 56.287 0.052 0.000 0.920 154 K CB 1.160 33.704 32.500 0.073 0.000 1.160 154 K HN 0.291 nan 8.250 nan 0.000 0.451 155 P HA -0.126 nan 4.420 nan 0.000 0.215 155 P C 0.914 178.279 177.300 0.110 0.000 1.157 155 P CA 1.220 64.361 63.100 0.069 0.000 0.874 155 P CB 0.220 31.949 31.700 0.048 0.000 0.790 156 G N -0.828 108.042 108.800 0.117 0.000 2.586 156 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.215 156 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.215 156 G C 1.246 176.349 174.900 0.338 0.000 1.128 156 G CA 0.263 45.461 45.100 0.164 0.000 0.774 156 G HN 0.254 nan 8.290 nan 0.000 0.543 157 L N -0.752 120.644 121.223 0.288 0.000 2.556 157 L HA 0.365 4.700 4.340 -0.008 0.000 0.226 157 L C 2.370 179.398 176.870 0.263 0.000 1.089 157 L CA 0.774 55.817 54.840 0.338 0.000 0.864 157 L CB 0.177 42.379 42.059 0.239 0.000 1.067 157 L HN 0.127 nan 8.230 nan 0.000 0.477 158 Q N 0.574 120.492 119.800 0.196 0.000 2.135 158 Q HA -0.275 4.060 4.340 -0.008 0.000 0.204 158 Q C 2.206 178.307 176.000 0.169 0.000 0.981 158 Q CA 2.058 57.943 55.803 0.136 0.000 0.856 158 Q CB -0.193 28.603 28.738 0.097 0.000 0.902 158 Q HN 0.524 nan 8.270 nan 0.000 0.425 159 K N -1.130 119.431 120.400 0.269 0.000 2.103 159 K HA -0.129 4.187 4.320 -0.008 0.000 0.207 159 K C 1.778 178.574 176.600 0.326 0.000 1.048 159 K CA 1.436 57.911 56.287 0.314 0.000 0.930 159 K CB -0.030 32.739 32.500 0.449 0.000 0.716 159 K HN 0.127 nan 8.250 nan 0.000 0.444 160 V N 0.264 120.339 119.914 0.268 0.000 2.307 160 V HA -0.217 3.899 4.120 -0.008 0.000 0.245 160 V C 2.241 178.274 176.094 -0.101 0.000 1.045 160 V CA 1.519 63.820 62.300 0.001 0.000 1.024 160 V CB -0.189 31.665 31.823 0.051 0.000 0.651 160 V HN 0.149 nan 8.190 nan 0.000 0.449 161 V N 0.369 120.290 119.914 0.012 0.000 2.332 161 V HA -0.286 3.829 4.120 -0.008 0.000 0.248 161 V C 2.228 178.283 176.094 -0.064 0.000 1.055 161 V CA 2.235 64.519 62.300 -0.025 0.000 1.038 161 V CB -0.729 31.097 31.823 0.005 0.000 0.651 161 V HN 0.572 nan 8.190 nan 0.000 0.450 162 D N 0.094 120.487 120.400 -0.012 0.000 2.264 162 D HA -0.098 4.537 4.640 -0.008 0.000 0.208 162 D C 1.934 178.210 176.300 -0.041 0.000 0.966 162 D CA 1.621 55.614 54.000 -0.011 0.000 0.864 162 D CB -0.031 40.789 40.800 0.034 0.000 0.933 162 D HN 0.571 nan 8.370 nan 0.000 0.499 163 V N -1.943 117.924 119.914 -0.077 0.000 3.650 163 V HA 0.106 4.221 4.120 -0.008 0.000 0.271 163 V C 2.170 178.133 176.094 -0.219 0.000 1.281 163 V CA 0.170 62.401 62.300 -0.115 0.000 1.120 163 V CB -0.614 31.153 31.823 -0.094 0.000 0.856 163 V HN 0.041 nan 8.190 nan 0.000 0.443 164 L N 0.089 121.135 121.223 -0.294 0.000 2.129 164 L HA -0.166 4.169 4.340 -0.008 0.000 0.212 164 L C 2.515 179.256 176.870 -0.216 0.000 1.087 164 L CA 1.985 56.610 54.840 -0.358 0.000 0.757 164 L CB -0.845 40.977 42.059 -0.395 0.000 0.896 164 L HN 0.334 nan 8.230 nan 0.000 0.434 165 D N -0.181 120.131 120.400 -0.147 0.000 2.182 165 D HA -0.154 4.481 4.640 -0.008 0.000 0.201 165 D C 2.272 178.520 176.300 -0.088 0.000 0.986 165 D CA 1.731 55.673 54.000 -0.096 0.000 0.847 165 D CB 0.131 40.890 40.800 -0.068 0.000 0.942 165 D HN 0.385 nan 8.370 nan 0.000 0.467 166 S N -0.068 115.572 115.700 -0.100 0.000 2.558 166 S HA -0.015 4.450 4.470 -0.008 0.000 0.217 166 S C 1.394 175.939 174.600 -0.093 0.000 0.975 166 S CA -0.225 57.926 58.200 -0.081 0.000 0.912 166 S CB -0.356 62.804 63.200 -0.068 0.000 0.776 166 S HN 0.413 nan 8.310 nan 0.000 0.526 167 I N -2.587 117.907 120.570 -0.126 0.000 3.083 167 I HA 0.504 4.669 4.170 -0.008 0.000 0.336 167 I C 0.972 177.029 176.117 -0.100 0.000 1.497 167 I CA -0.765 60.465 61.300 -0.117 0.000 0.936 167 I CB 0.437 38.341 38.000 -0.160 0.000 1.671 167 I HN -0.063 nan 8.210 nan 0.000 0.535 168 K N 1.688 122.041 120.400 -0.078 0.000 2.103 168 K HA -0.079 4.237 4.320 -0.008 0.000 0.207 168 K C 0.822 177.408 176.600 -0.024 0.000 1.048 168 K CA 1.988 58.243 56.287 -0.053 0.000 0.930 168 K CB 0.078 32.554 32.500 -0.040 0.000 0.716 168 K HN 0.726 nan 8.250 nan 0.000 0.444 169 T N -1.704 112.839 114.554 -0.018 0.000 2.950 169 T HA 0.238 4.583 4.350 -0.008 0.000 0.288 169 T C -0.579 174.122 174.700 0.002 0.000 1.035 169 T CA -1.098 61.003 62.100 0.003 0.000 1.028 169 T CB 1.874 70.745 68.868 0.005 0.000 1.109 169 T HN 0.079 nan 8.240 nan 0.000 0.514 170 K N 0.127 120.538 120.400 0.019 0.000 2.472 170 K HA 0.323 4.639 4.320 -0.008 0.000 0.280 170 K C 1.373 177.966 176.600 -0.012 0.000 1.028 170 K CA 1.199 57.491 56.287 0.008 0.000 1.045 170 K CB -0.685 31.827 32.500 0.021 0.000 0.902 170 K HN 1.107 nan 8.250 nan 0.000 0.478 171 G N 3.144 111.928 108.800 -0.026 0.000 2.254 171 G HA2 -0.200 3.756 3.960 -0.008 0.000 0.225 171 G HA3 -0.200 3.756 3.960 -0.008 0.000 0.225 171 G C -0.370 174.509 174.900 -0.035 0.000 1.003 171 G CA -0.250 44.832 45.100 -0.030 0.000 0.622 171 G HN 0.553 nan 8.290 nan 0.000 0.507 172 K N 1.671 122.050 120.400 -0.036 0.000 2.326 172 K HA 0.554 4.869 4.320 -0.008 0.000 0.275 172 K C 0.492 177.058 176.600 -0.058 0.000 1.018 172 K CA 0.741 57.001 56.287 -0.044 0.000 0.962 172 K CB 1.393 33.864 32.500 -0.047 0.000 0.953 172 K HN 0.890 nan 8.250 nan 0.000 0.475 173 S N -0.182 115.483 115.700 -0.058 0.000 2.588 173 S HA 0.856 5.321 4.470 -0.008 0.000 0.275 173 S C -1.217 173.346 174.600 -0.061 0.000 1.130 173 S CA -0.947 57.213 58.200 -0.068 0.000 0.855 173 S CB 2.241 65.407 63.200 -0.057 0.000 1.116 173 S HN 0.619 nan 8.310 nan 0.000 0.472 174 A N 1.199 123.979 122.820 -0.066 0.000 2.549 174 A HA 0.683 4.998 4.320 -0.008 0.000 0.297 174 A C -1.188 176.397 177.584 0.002 0.000 1.061 174 A CA -0.838 51.177 52.037 -0.036 0.000 0.690 174 A CB 0.951 19.923 19.000 -0.046 0.000 1.287 174 A HN 0.822 nan 8.150 nan 0.000 0.402 175 D N 0.334 120.746 120.400 0.021 0.000 2.472 175 D HA 0.280 4.915 4.640 -0.008 0.000 0.237 175 D C -1.153 175.228 176.300 0.135 0.000 1.141 175 D CA 1.434 55.458 54.000 0.041 0.000 0.875 175 D CB 0.667 41.475 40.800 0.015 0.000 1.192 175 D HN 0.352 nan 8.370 nan 0.000 0.450 176 F N 1.650 121.540 119.950 -0.100 0.000 3.065 176 F HA 0.078 4.607 4.527 0.004 0.000 0.383 176 F C -0.252 175.492 175.800 -0.094 0.000 1.259 176 F CA -0.523 57.414 58.000 -0.105 0.000 1.217 176 F CB 0.496 39.396 39.000 -0.167 0.000 2.042 176 F HN 0.118 nan 8.300 nan 0.000 0.641 177 T N -0.869 113.544 114.554 -0.235 0.000 2.927 177 T HA 0.381 4.726 4.350 -0.008 0.000 0.281 177 T C 0.387 174.942 174.700 -0.241 0.000 0.998 177 T CA -0.295 61.685 62.100 -0.200 0.000 1.019 177 T CB 1.359 70.163 68.868 -0.106 0.000 1.061 177 T HN 0.480 nan 8.240 nan 0.000 0.518 178 N N -1.207 117.410 118.700 -0.139 0.000 2.725 178 N HA -0.183 4.553 4.740 -0.008 0.000 0.249 178 N C -1.042 174.411 175.510 -0.095 0.000 1.103 178 N CA 0.541 53.533 53.050 -0.096 0.000 0.707 178 N CB -1.719 36.717 38.487 -0.086 0.000 1.043 178 N HN 0.639 nan 8.380 nan 0.000 0.553 179 F N 1.416 121.223 119.950 -0.237 0.000 2.411 179 F HA 0.346 4.873 4.527 0.001 0.000 0.350 179 F C 0.214 176.075 175.800 0.102 0.000 1.114 179 F CA -1.143 56.781 58.000 -0.128 0.000 1.135 179 F CB 0.803 39.705 39.000 -0.164 0.000 1.120 179 F HN -0.038 nan 8.300 nan 0.000 0.495 180 D N 8.668 128.650 120.400 -0.696 0.000 2.396 180 D HA 0.260 4.896 4.640 -0.008 0.000 0.225 180 D C -1.730 174.281 176.300 -0.482 0.000 1.121 180 D CA -2.541 51.234 54.000 -0.375 0.000 0.853 180 D CB 1.509 42.162 40.800 -0.245 0.000 1.043 180 D HN 0.312 nan 8.370 nan 0.000 0.500 181 P HA -0.086 nan 4.420 nan 0.000 0.228 181 P C 0.952 178.300 177.300 0.079 0.000 1.151 181 P CA 0.368 63.525 63.100 0.095 0.000 0.770 181 P CB 0.397 32.101 31.700 0.007 0.000 0.786 182 R N -0.216 120.333 120.500 0.081 0.000 2.237 182 R HA 0.013 4.348 4.340 -0.008 0.000 0.219 182 R C 2.393 178.713 176.300 0.034 0.000 1.080 182 R CA 1.108 57.271 56.100 0.105 0.000 0.995 182 R CB -0.821 29.526 30.300 0.077 0.000 0.875 182 R HN 0.236 nan 8.270 nan 0.000 0.462 183 G N 0.159 108.947 108.800 -0.019 0.000 2.848 183 G HA2 -0.068 3.887 3.960 -0.008 0.000 0.208 183 G HA3 -0.068 3.887 3.960 -0.008 0.000 0.208 183 G C 1.107 176.049 174.900 0.069 0.000 1.152 183 G CA 0.060 45.163 45.100 0.005 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N -0.047 121.224 121.223 0.080 0.000 2.640 184 L HA 0.385 4.721 4.340 -0.008 0.000 0.230 184 L C 0.478 177.380 176.870 0.053 0.000 1.123 184 L CA -0.181 54.713 54.840 0.090 0.000 0.900 184 L CB 0.106 42.194 42.059 0.048 0.000 1.146 184 L HN 0.050 nan 8.230 nan 0.000 0.484 185 L N 1.844 123.093 121.223 0.043 0.000 2.350 185 L HA 0.347 4.682 4.340 -0.008 0.000 0.275 185 L C -1.812 175.065 176.870 0.011 0.000 1.099 185 L CA -1.727 53.125 54.840 0.020 0.000 0.808 185 L CB 0.453 42.517 42.059 0.008 0.000 1.149 185 L HN -0.135 nan 8.230 nan 0.000 0.442 186 P HA 0.151 nan 4.420 nan 0.000 0.279 186 P C 0.092 177.382 177.300 -0.018 0.000 1.282 186 P CA -0.476 62.622 63.100 -0.004 0.000 0.788 186 P CB 1.133 32.827 31.700 -0.010 0.000 1.139 187 E N -0.650 119.538 120.200 -0.020 0.000 2.051 187 E HA -0.073 4.272 4.350 -0.008 0.000 0.192 187 E C 0.820 177.395 176.600 -0.042 0.000 0.991 187 E CA 1.082 57.466 56.400 -0.028 0.000 0.799 187 E CB -0.133 29.552 29.700 -0.026 0.000 0.748 187 E HN 0.327 nan 8.360 nan 0.000 0.449 188 S N -0.412 115.253 115.700 -0.057 0.000 2.578 188 S HA 0.275 4.740 4.470 -0.008 0.000 0.283 188 S C 0.320 174.874 174.600 -0.077 0.000 1.195 188 S CA -0.587 57.566 58.200 -0.078 0.000 1.050 188 S CB 0.752 63.881 63.200 -0.119 0.000 1.012 188 S HN 0.153 nan 8.310 nan 0.000 0.511 189 L N 2.716 123.903 121.223 -0.060 0.000 2.818 189 L HA 0.327 4.662 4.340 -0.008 0.000 0.243 189 L C -0.183 176.714 176.870 0.044 0.000 1.185 189 L CA -0.324 54.504 54.840 -0.021 0.000 0.988 189 L CB -0.031 42.019 42.059 -0.015 0.000 1.292 189 L HN 0.524 nan 8.230 nan 0.000 0.519 190 D N 1.246 121.585 120.400 -0.101 0.000 2.423 190 D HA 0.215 4.850 4.640 -0.008 0.000 0.238 190 D C -0.444 175.751 176.300 -0.175 0.000 1.142 190 D CA 0.765 54.642 54.000 -0.205 0.000 0.884 190 D CB 0.736 41.190 40.800 -0.578 0.000 1.199 190 D HN 0.125 nan 8.370 nan 0.000 0.438 191 Y N -1.633 118.577 120.300 -0.150 0.000 2.670 191 Y HA 0.595 5.141 4.550 -0.007 0.000 0.334 191 Y C -1.532 174.216 175.900 -0.254 0.000 1.185 191 Y CA -1.473 56.482 58.100 -0.243 0.000 1.053 191 Y CB 0.974 39.373 38.460 -0.103 0.000 1.298 191 Y HN 0.225 nan 8.280 nan 0.000 0.459 192 W N 0.835 122.400 121.300 0.442 0.000 2.627 192 W HA 0.640 5.294 4.660 -0.009 0.000 0.339 192 W C -0.732 176.041 176.519 0.423 0.000 1.058 192 W CA -0.778 56.764 57.345 0.328 0.000 1.223 192 W CB 2.269 31.882 29.460 0.254 0.000 1.389 192 W HN 0.710 nan 8.180 nan 0.000 0.541 193 T N 2.747 117.650 114.554 0.581 0.000 2.912 193 T HA 0.653 4.998 4.350 -0.008 0.000 0.299 193 T C -1.688 173.287 174.700 0.459 0.000 1.052 193 T CA -0.223 62.149 62.100 0.453 0.000 0.996 193 T CB 1.218 70.295 68.868 0.348 0.000 1.070 193 T HN 0.314 nan 8.240 nan 0.000 0.465 194 Y N 2.196 122.648 120.300 0.252 0.000 2.624 194 Y HA 0.774 5.318 4.550 -0.009 0.000 0.334 194 Y C -3.273 172.771 175.900 0.240 0.000 1.155 194 Y CA -2.607 55.619 58.100 0.210 0.000 1.046 194 Y CB 0.713 39.286 38.460 0.188 0.000 1.316 194 Y HN 0.382 nan 8.280 nan 0.000 0.457 195 P HA 0.504 nan 4.420 nan 0.000 0.287 195 P C -0.492 176.863 177.300 0.092 0.000 1.281 195 P CA 0.390 63.515 63.100 0.040 0.000 0.781 195 P CB 1.958 33.721 31.700 0.105 0.000 0.903 196 G N 1.866 110.720 108.800 0.090 0.000 3.003 196 G HA2 0.644 4.600 3.960 -0.008 0.000 0.243 196 G HA3 0.644 4.600 3.960 -0.008 0.000 0.243 196 G C -0.883 174.185 174.900 0.279 0.000 1.176 196 G CA -0.327 44.941 45.100 0.281 0.000 0.812 196 G HN 0.649 nan 8.290 nan 0.000 0.584 197 S N -1.558 114.388 115.700 0.410 0.000 2.806 197 S HA 0.737 5.202 4.470 -0.008 0.000 0.306 197 S C -0.549 174.281 174.600 0.384 0.000 1.167 197 S CA -0.757 57.611 58.200 0.280 0.000 0.847 197 S CB 0.977 64.286 63.200 0.182 0.000 1.216 197 S HN 0.587 nan 8.310 nan 0.000 0.532 198 L N 1.284 122.629 121.223 0.204 0.000 2.452 198 L HA 0.318 4.653 4.340 -0.008 0.000 0.267 198 L C 1.612 178.622 176.870 0.234 0.000 1.188 198 L CA 0.034 55.002 54.840 0.213 0.000 0.821 198 L CB 0.850 42.950 42.059 0.068 0.000 1.102 198 L HN 1.093 nan 8.230 nan 0.000 0.470 199 T N -3.791 110.944 114.554 0.302 0.000 3.105 199 T HA 0.106 4.451 4.350 -0.008 0.000 0.253 199 T C 0.421 175.238 174.700 0.194 0.000 1.047 199 T CA 0.016 62.274 62.100 0.263 0.000 0.944 199 T CB -0.280 68.764 68.868 0.294 0.000 1.016 199 T HN 0.718 nan 8.240 nan 0.000 0.544 200 T N -1.021 113.499 114.554 -0.058 0.000 2.916 200 T HA 0.654 4.999 4.350 -0.008 0.000 0.292 200 T C -3.377 170.765 174.700 -0.930 0.000 1.055 200 T CA -2.444 59.295 62.100 -0.601 0.000 1.009 200 T CB 1.750 70.311 68.868 -0.512 0.000 1.118 200 T HN -0.236 nan 8.240 nan 0.000 0.497 201 P HA 0.137 nan 4.420 nan 0.000 0.266 201 P C -1.567 175.116 177.300 -1.028 0.000 1.193 201 P CA -1.083 60.987 63.100 -1.717 0.000 0.770 201 P CB 0.098 30.168 31.700 -2.718 0.000 0.836 202 P HA 0.015 nan 4.420 nan 0.000 0.247 202 P C 0.186 177.220 177.300 -0.444 0.000 1.225 202 P CA 0.397 63.090 63.100 -0.679 0.000 0.768 202 P CB -0.142 31.411 31.700 -0.246 0.000 1.020 203 L N -2.615 118.367 121.223 -0.400 0.000 3.839 203 L HA -0.207 4.129 4.340 -0.008 0.000 0.416 203 L C 0.404 177.237 176.870 -0.062 0.000 1.195 203 L CA 0.060 54.794 54.840 -0.177 0.000 0.946 203 L CB -2.226 39.753 42.059 -0.134 0.000 1.891 203 L HN 0.094 nan 8.230 nan 0.000 0.963 204 L N 0.645 121.825 121.223 -0.072 0.000 2.485 204 L HA 0.035 4.370 4.340 -0.008 0.000 0.275 204 L C 1.235 178.104 176.870 -0.001 0.000 1.207 204 L CA 0.326 55.142 54.840 -0.040 0.000 0.855 204 L CB 0.224 42.237 42.059 -0.076 0.000 1.114 204 L HN 0.165 nan 8.230 nan 0.000 0.485 205 E N 2.442 122.649 120.200 0.012 0.000 2.122 205 E HA 0.087 4.432 4.350 -0.008 0.000 0.288 205 E C 0.175 176.782 176.600 0.011 0.000 1.260 205 E CA -0.246 56.177 56.400 0.039 0.000 1.344 205 E CB 0.072 29.805 29.700 0.054 0.000 1.337 205 E HN 0.714 nan 8.360 nan 0.000 0.484 206 C N -1.383 117.911 119.300 -0.011 0.000 3.255 206 C HA 0.393 4.849 4.460 -0.008 0.000 0.282 206 C C 0.566 175.532 174.990 -0.039 0.000 1.441 206 C CA -0.662 58.333 59.018 -0.039 0.000 1.785 206 C CB -1.014 26.671 27.740 -0.092 0.000 2.583 206 C HN 0.156 nan 8.230 nan 0.000 0.615 207 V N 1.828 121.709 119.914 -0.056 0.000 2.547 207 V HA 0.494 4.610 4.120 -0.008 0.000 0.299 207 V C 0.076 176.043 176.094 -0.211 0.000 1.040 207 V CA 0.366 62.549 62.300 -0.196 0.000 0.913 207 V CB 1.827 33.416 31.823 -0.391 0.000 0.992 207 V HN 0.424 nan 8.190 nan 0.000 0.449 208 T N 4.123 118.505 114.554 -0.287 0.000 2.801 208 T HA 0.319 4.664 4.350 -0.008 0.000 0.306 208 T C -0.624 173.863 174.700 -0.355 0.000 1.020 208 T CA -0.103 61.851 62.100 -0.243 0.000 0.948 208 T CB 0.058 68.805 68.868 -0.202 0.000 0.962 208 T HN 0.556 nan 8.240 nan 0.000 0.465 209 W N 3.538 124.633 121.300 -0.342 0.000 2.272 209 W HA 0.552 5.205 4.660 -0.012 0.000 0.318 209 W C 0.066 176.477 176.519 -0.180 0.000 1.255 209 W CA -0.751 56.410 57.345 -0.306 0.000 1.200 209 W CB 0.527 29.686 29.460 -0.502 0.000 1.170 209 W HN 0.453 nan 8.180 nan 0.000 0.549 210 I N 4.684 125.303 120.570 0.083 0.000 2.466 210 I HA 0.184 4.349 4.170 -0.008 0.000 0.279 210 I C -0.813 175.365 176.117 0.102 0.000 1.033 210 I CA -0.824 60.477 61.300 0.001 0.000 1.123 210 I CB 0.779 38.602 38.000 -0.295 0.000 1.237 210 I HN -0.078 nan 8.210 nan 0.000 0.460 211 V N 6.888 126.933 119.914 0.219 0.000 2.350 211 V HA 0.363 4.479 4.120 -0.008 0.000 0.276 211 V C 0.391 176.575 176.094 0.150 0.000 1.028 211 V CA -0.596 61.794 62.300 0.150 0.000 0.860 211 V CB 1.520 33.458 31.823 0.191 0.000 0.990 211 V HN 0.486 nan 8.190 nan 0.000 0.453 212 L N 4.395 125.625 121.223 0.012 0.000 2.416 212 L HA 0.279 4.614 4.340 -0.008 0.000 0.272 212 L C 1.657 178.522 176.870 -0.009 0.000 1.161 212 L CA -0.071 54.752 54.840 -0.028 0.000 0.845 212 L CB 0.505 42.536 42.059 -0.047 0.000 1.119 212 L HN 0.706 nan 8.230 nan 0.000 0.464 213 K N 2.338 122.585 120.400 -0.254 0.000 2.057 213 K HA -0.101 4.214 4.320 -0.008 0.000 0.206 213 K C 0.705 177.318 176.600 0.021 0.000 1.050 213 K CA 1.034 57.165 56.287 -0.261 0.000 0.935 213 K CB 0.217 32.277 32.500 -0.733 0.000 0.715 213 K HN 0.623 nan 8.250 nan 0.000 0.439 214 E N 2.401 122.566 120.200 -0.059 0.000 2.152 214 E HA 0.142 4.487 4.350 -0.008 0.000 0.285 214 E C -2.348 174.273 176.600 0.035 0.000 1.043 214 E CA -2.514 53.881 56.400 -0.008 0.000 0.839 214 E CB 0.978 30.646 29.700 -0.053 0.000 1.069 214 E HN 0.173 nan 8.360 nan 0.000 0.399 215 P HA 0.181 nan 4.420 nan 0.000 0.278 215 P C -0.269 177.061 177.300 0.050 0.000 1.266 215 P CA -0.325 62.797 63.100 0.036 0.000 0.807 215 P CB 0.928 32.593 31.700 -0.059 0.000 1.094 216 I N -2.648 117.962 120.570 0.066 0.000 2.707 216 I HA 0.554 4.719 4.170 -0.008 0.000 0.309 216 I C -0.262 175.904 176.117 0.082 0.000 1.001 216 I CA -0.850 60.492 61.300 0.069 0.000 1.129 216 I CB 1.855 39.903 38.000 0.078 0.000 1.308 216 I HN 0.065 nan 8.210 nan 0.000 0.466 217 S N 3.066 118.805 115.700 0.066 0.000 2.525 217 S HA 0.719 5.185 4.470 -0.008 0.000 0.290 217 S C -0.255 174.368 174.600 0.038 0.000 1.152 217 S CA -0.646 57.589 58.200 0.057 0.000 1.072 217 S CB 1.789 65.016 63.200 0.045 0.000 1.027 217 S HN 0.642 nan 8.310 nan 0.000 0.500 218 V N 0.309 120.231 119.914 0.014 0.000 3.040 218 V HA 0.886 5.001 4.120 -0.008 0.000 0.312 218 V C -0.042 176.020 176.094 -0.053 0.000 1.115 218 V CA -1.142 61.138 62.300 -0.035 0.000 0.998 218 V CB 1.598 33.361 31.823 -0.100 0.000 1.042 218 V HN 0.854 nan 8.190 nan 0.000 0.433 219 S N 0.993 116.649 115.700 -0.074 0.000 2.632 219 S HA 0.351 4.817 4.470 -0.008 0.000 0.271 219 S C 1.395 175.935 174.600 -0.100 0.000 1.260 219 S CA 0.130 58.291 58.200 -0.066 0.000 1.010 219 S CB 1.263 64.431 63.200 -0.053 0.000 0.965 219 S HN 1.910 nan 8.310 nan 0.000 0.534 220 S N 1.078 116.734 115.700 -0.073 0.000 2.383 220 S HA -0.217 4.248 4.470 -0.008 0.000 0.229 220 S C 1.341 175.879 174.600 -0.104 0.000 1.030 220 S CA 1.457 59.611 58.200 -0.078 0.000 1.002 220 S CB -0.904 62.269 63.200 -0.045 0.000 0.829 220 S HN 0.807 nan 8.310 nan 0.000 0.467 221 E N 1.566 121.712 120.200 -0.091 0.000 2.110 221 E HA -0.099 4.246 4.350 -0.008 0.000 0.193 221 E C 2.440 178.953 176.600 -0.145 0.000 0.988 221 E CA 1.464 57.808 56.400 -0.094 0.000 0.804 221 E CB -0.306 29.356 29.700 -0.065 0.000 0.745 221 E HN 0.706 nan 8.360 nan 0.000 0.458 222 Q N -0.124 119.564 119.800 -0.186 0.000 2.046 222 Q HA -0.085 4.250 4.340 -0.008 0.000 0.200 222 Q C 2.241 177.920 176.000 -0.535 0.000 0.975 222 Q CA 1.322 56.955 55.803 -0.284 0.000 0.836 222 Q CB 0.017 28.599 28.738 -0.260 0.000 0.896 222 Q HN 0.175 nan 8.270 nan 0.000 0.428 223 V N 1.169 120.753 119.914 -0.550 0.000 2.626 223 V HA -0.200 3.915 4.120 -0.008 0.000 0.252 223 V C 2.118 177.959 176.094 -0.422 0.000 1.067 223 V CA 0.978 62.847 62.300 -0.719 0.000 1.081 223 V CB -0.360 31.215 31.823 -0.414 0.000 0.686 223 V HN 0.388 nan 8.190 nan 0.000 0.468 224 L N 0.103 121.181 121.223 -0.241 0.000 2.131 224 L HA -0.131 4.204 4.340 -0.008 0.000 0.210 224 L C 2.380 179.189 176.870 -0.102 0.000 1.092 224 L CA 1.907 56.675 54.840 -0.120 0.000 0.759 224 L CB -0.967 41.046 42.059 -0.078 0.000 0.903 224 L HN 0.398 nan 8.230 nan 0.000 0.435 225 K N -1.440 118.878 120.400 -0.136 0.000 2.217 225 K HA -0.141 4.175 4.320 -0.008 0.000 0.202 225 K C 1.991 178.577 176.600 -0.024 0.000 1.051 225 K CA 0.738 56.980 56.287 -0.075 0.000 0.952 225 K CB -0.071 32.383 32.500 -0.078 0.000 0.736 225 K HN 0.083 nan 8.250 nan 0.000 0.453 226 F N 1.693 121.404 119.950 -0.399 0.000 2.134 226 F HA -0.091 4.438 4.527 0.004 0.000 0.299 226 F C 2.000 177.565 175.800 -0.392 0.000 1.097 226 F CA 1.126 58.716 58.000 -0.683 0.000 1.264 226 F CB -0.551 37.640 39.000 -1.348 0.000 1.001 226 F HN -0.067 nan 8.300 nan 0.000 0.479 227 R N 0.128 120.639 120.500 0.017 0.000 2.328 227 R HA -0.089 4.246 4.340 -0.008 0.000 0.207 227 R C 1.596 177.971 176.300 0.125 0.000 1.056 227 R CA 0.595 56.816 56.100 0.203 0.000 1.016 227 R CB -0.254 30.147 30.300 0.169 0.000 0.872 227 R HN 0.270 nan 8.270 nan 0.000 0.471 228 K N 0.335 120.767 120.400 0.052 0.000 2.444 228 K HA 0.120 4.435 4.320 -0.008 0.000 0.193 228 K C 0.318 176.929 176.600 0.018 0.000 1.024 228 K CA 0.075 56.377 56.287 0.026 0.000 1.077 228 K CB 0.270 32.767 32.500 -0.007 0.000 0.833 228 K HN 0.082 nan 8.250 nan 0.000 0.517 229 L N 1.089 122.336 121.223 0.040 0.000 2.466 229 L HA 0.089 4.425 4.340 -0.008 0.000 0.257 229 L C 0.059 176.927 176.870 -0.003 0.000 1.189 229 L CA -0.173 54.683 54.840 0.027 0.000 0.813 229 L CB 0.518 42.633 42.059 0.093 0.000 1.118 229 L HN 0.117 nan 8.230 nan 0.000 0.471 230 N N -0.328 118.365 118.700 -0.011 0.000 2.319 230 N HA 0.281 5.016 4.740 -0.008 0.000 0.305 230 N C -0.098 175.425 175.510 0.021 0.000 1.103 230 N CA -0.707 52.339 53.050 -0.007 0.000 0.815 230 N CB 1.721 40.230 38.487 0.038 0.000 1.288 230 N HN 0.362 nan 8.380 nan 0.000 0.493 231 F N 0.530 120.529 119.950 0.081 0.000 2.234 231 F HA -0.022 4.478 4.527 -0.045 0.000 0.296 231 F C 1.661 177.477 175.800 0.026 0.000 1.089 231 F CA 0.273 58.309 58.000 0.061 0.000 1.343 231 F CB -0.230 38.812 39.000 0.069 0.000 1.040 231 F HN 0.505 nan 8.300 nan 0.000 0.498 232 N N 0.780 119.617 118.700 0.228 0.000 2.354 232 N HA 0.152 4.888 4.740 -0.008 0.000 0.246 232 N C 0.438 175.989 175.510 0.068 0.000 1.285 232 N CA 0.350 53.471 53.050 0.117 0.000 0.925 232 N CB 0.674 39.219 38.487 0.096 0.000 1.174 232 N HN 0.106 nan 8.380 nan 0.000 0.478 233 G N -0.767 108.055 108.800 0.037 0.000 2.528 233 G HA2 0.141 4.096 3.960 -0.008 0.000 0.289 233 G HA3 0.141 4.096 3.960 -0.008 0.000 0.289 233 G C -0.436 174.473 174.900 0.014 0.000 1.192 233 G CA -0.596 44.515 45.100 0.018 0.000 0.921 233 G HN 0.759 nan 8.290 nan 0.000 0.512 234 E N -0.723 119.481 120.200 0.005 0.000 2.442 234 E HA 0.297 4.642 4.350 -0.008 0.000 0.262 234 E C 1.431 178.033 176.600 0.004 0.000 1.004 234 E CA 1.024 57.426 56.400 0.003 0.000 0.928 234 E CB 0.096 29.794 29.700 -0.003 0.000 0.937 234 E HN 1.047 nan 8.360 nan 0.000 0.446 235 G N 3.249 112.052 108.800 0.006 0.000 2.184 235 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.264 235 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.264 235 G C 0.014 174.919 174.900 0.008 0.000 0.975 235 G CA 0.642 45.745 45.100 0.006 0.000 0.642 235 G HN 0.596 nan 8.290 nan 0.000 0.536 236 E N 0.518 120.726 120.200 0.013 0.000 2.232 236 E HA 0.482 4.828 4.350 -0.008 0.000 0.265 236 E C -2.442 174.173 176.600 0.026 0.000 1.001 236 E CA -2.161 54.249 56.400 0.016 0.000 0.870 236 E CB 0.950 30.660 29.700 0.017 0.000 1.175 236 E HN 0.084 nan 8.360 nan 0.000 0.407 237 P HA -0.058 nan 4.420 nan 0.000 0.265 237 P C -0.833 176.500 177.300 0.055 0.000 1.193 237 P CA 0.297 63.419 63.100 0.038 0.000 0.765 237 P CB 0.389 32.111 31.700 0.036 0.000 0.823 238 E N 2.754 122.988 120.200 0.056 0.000 2.324 238 E HA 0.038 4.383 4.350 -0.008 0.000 0.271 238 E C -0.623 176.035 176.600 0.097 0.000 1.028 238 E CA -0.061 56.380 56.400 0.069 0.000 0.890 238 E CB 0.305 30.037 29.700 0.054 0.000 1.004 238 E HN 0.372 nan 8.360 nan 0.000 0.431 239 E N 4.878 125.158 120.200 0.134 0.000 2.220 239 E HA 0.229 4.575 4.350 -0.008 0.000 0.256 239 E C -0.602 176.104 176.600 0.176 0.000 0.881 239 E CA -0.528 55.994 56.400 0.203 0.000 0.766 239 E CB 1.430 31.315 29.700 0.307 0.000 1.187 239 E HN 0.501 nan 8.360 nan 0.000 0.419 240 L N 3.020 124.315 121.223 0.120 0.000 2.490 240 L HA 0.156 4.491 4.340 -0.008 0.000 0.274 240 L C 0.621 177.377 176.870 -0.190 0.000 1.201 240 L CA 0.264 55.118 54.840 0.024 0.000 0.869 240 L CB 0.297 42.399 42.059 0.072 0.000 1.123 240 L HN 0.534 nan 8.230 nan 0.000 0.484 241 M N 6.019 125.374 119.600 -0.409 0.000 2.557 241 M HA 0.342 4.818 4.480 -0.008 0.000 0.328 241 M C -0.808 175.299 176.300 -0.322 0.000 1.423 241 M CA -0.344 54.332 55.300 -1.040 0.000 1.418 241 M CB -0.066 32.179 32.600 -0.592 0.000 1.381 241 M HN 0.456 nan 8.290 nan 0.000 0.467 242 V N 0.942 120.695 119.914 -0.268 0.000 3.114 242 V HA 0.561 4.676 4.120 -0.008 0.000 0.308 242 V C -0.365 175.726 176.094 -0.006 0.000 1.168 242 V CA -0.939 61.355 62.300 -0.010 0.000 1.015 242 V CB 1.930 33.869 31.823 0.193 0.000 1.050 242 V HN 0.748 nan 8.190 nan 0.000 0.433 243 D N 2.186 122.607 120.400 0.036 0.000 2.689 243 D HA -0.155 4.481 4.640 -0.008 0.000 0.237 243 D C 0.280 176.376 176.300 -0.340 0.000 1.148 243 D CA 1.368 55.425 54.000 0.094 0.000 0.656 243 D CB -0.860 39.996 40.800 0.092 0.000 1.050 243 D HN 1.061 nan 8.370 nan 0.000 0.426 244 N N 0.428 118.842 118.700 -0.477 0.000 3.052 244 N HA 0.045 4.781 4.740 -0.008 0.000 0.302 244 N C -0.045 175.073 175.510 -0.654 0.000 1.332 244 N CA -0.490 51.845 53.050 -1.192 0.000 1.129 244 N CB -0.477 37.546 38.487 -0.773 0.000 1.436 244 N HN 0.434 nan 8.380 nan 0.000 0.536 245 W N -0.522 120.595 121.300 -0.304 0.000 2.761 245 W HA 0.542 5.197 4.660 -0.009 0.000 0.340 245 W C -0.496 176.119 176.519 0.160 0.000 1.072 245 W CA -1.112 56.228 57.345 -0.008 0.000 1.215 245 W CB 0.742 30.206 29.460 0.007 0.000 1.420 245 W HN -0.122 nan 8.180 nan 0.000 0.519 246 R N 4.048 124.751 120.500 0.337 0.000 2.368 246 R HA 0.409 4.745 4.340 -0.008 0.000 0.302 246 R C -2.134 174.306 176.300 0.232 0.000 1.002 246 R CA -1.509 54.674 56.100 0.139 0.000 0.929 246 R CB 1.546 31.932 30.300 0.145 0.000 1.073 246 R HN 0.188 nan 8.270 nan 0.000 0.464 247 P HA 0.069 nan 4.420 nan 0.000 0.274 247 P C -0.911 176.431 177.300 0.070 0.000 1.246 247 P CA -0.319 62.917 63.100 0.226 0.000 0.795 247 P CB 0.706 32.489 31.700 0.138 0.000 1.006 248 A N 2.232 125.078 122.820 0.045 0.000 2.565 248 A HA 0.069 4.384 4.320 -0.008 0.000 0.237 248 A C 0.538 178.099 177.584 -0.039 0.000 1.053 248 A CA 0.304 52.320 52.037 -0.035 0.000 0.755 248 A CB -0.459 18.515 19.000 -0.044 0.000 0.980 248 A HN 0.444 nan 8.150 nan 0.000 0.506 249 Q N 1.004 120.771 119.800 -0.055 0.000 2.241 249 Q HA 0.484 4.820 4.340 -0.008 0.000 0.262 249 Q C -2.513 173.463 176.000 -0.040 0.000 1.014 249 Q CA -2.101 53.681 55.803 -0.035 0.000 0.885 249 Q CB 0.210 28.943 28.738 -0.010 0.000 1.311 249 Q HN 0.486 nan 8.270 nan 0.000 0.461 250 P HA -0.010 nan 4.420 nan 0.000 0.267 250 P C 0.533 177.818 177.300 -0.024 0.000 1.205 250 P CA -0.144 62.939 63.100 -0.028 0.000 0.765 250 P CB 0.494 32.183 31.700 -0.018 0.000 0.828 251 L N 3.788 124.986 121.223 -0.041 0.000 2.141 251 L HA -0.066 4.269 4.340 -0.008 0.000 0.209 251 L C 0.530 177.401 176.870 0.001 0.000 1.094 251 L CA 1.345 56.160 54.840 -0.041 0.000 0.763 251 L CB -0.992 41.025 42.059 -0.069 0.000 0.908 251 L HN 0.389 nan 8.230 nan 0.000 0.437 252 K N 1.870 122.270 120.400 0.001 0.000 3.689 252 K HA -0.265 4.050 4.320 -0.008 0.000 0.276 252 K C 0.094 176.708 176.600 0.023 0.000 0.932 252 K CA 0.697 56.992 56.287 0.013 0.000 0.758 252 K CB -2.077 30.436 32.500 0.023 0.000 1.500 252 K HN 0.863 nan 8.250 nan 0.000 0.448 253 N N -1.802 116.907 118.700 0.015 0.000 2.708 253 N HA -0.267 4.468 4.740 -0.008 0.000 0.249 253 N C -0.567 174.964 175.510 0.036 0.000 1.097 253 N CA 1.235 54.297 53.050 0.021 0.000 0.710 253 N CB -0.806 37.693 38.487 0.020 0.000 1.032 253 N HN 0.496 nan 8.380 nan 0.000 0.551 254 R N 0.322 120.849 120.500 0.044 0.000 2.528 254 R HA 0.346 4.681 4.340 -0.008 0.000 0.271 254 R C 0.050 176.386 176.300 0.060 0.000 1.056 254 R CA -0.338 55.807 56.100 0.076 0.000 1.117 254 R CB 0.989 31.363 30.300 0.123 0.000 1.085 254 R HN 0.333 nan 8.270 nan 0.000 0.530 255 Q N 1.856 121.709 119.800 0.087 0.000 2.333 255 Q HA 0.376 4.711 4.340 -0.008 0.000 0.267 255 Q C -1.155 174.916 176.000 0.118 0.000 1.012 255 Q CA -0.512 55.335 55.803 0.073 0.000 0.824 255 Q CB 1.393 30.169 28.738 0.064 0.000 1.290 255 Q HN 0.506 nan 8.270 nan 0.000 0.449 256 I N 4.006 124.628 120.570 0.087 0.000 2.342 256 I HA 0.292 4.457 4.170 -0.008 0.000 0.291 256 I C -0.313 175.900 176.117 0.160 0.000 1.010 256 I CA -0.421 60.966 61.300 0.146 0.000 1.308 256 I CB 1.109 39.133 38.000 0.039 0.000 1.400 256 I HN 0.444 nan 8.210 nan 0.000 0.488 257 K N 5.246 125.777 120.400 0.218 0.000 2.156 257 K HA 0.797 5.112 4.320 -0.008 0.000 0.254 257 K C -0.679 176.039 176.600 0.198 0.000 0.950 257 K CA -0.677 55.704 56.287 0.156 0.000 0.849 257 K CB 2.153 34.714 32.500 0.102 0.000 1.100 257 K HN 0.648 nan 8.250 nan 0.000 0.434 258 A N 0.704 123.560 122.820 0.061 0.000 2.337 258 A HA 0.310 4.625 4.320 -0.008 0.000 0.329 258 A C 0.579 177.989 177.584 -0.290 0.000 1.146 258 A CA -0.699 51.243 52.037 -0.158 0.000 0.800 258 A CB 1.040 19.821 19.000 -0.364 0.000 1.220 258 A HN 0.775 nan 8.150 nan 0.000 0.472 259 S N 0.562 115.983 115.700 -0.464 0.000 2.593 259 S HA 0.349 4.814 4.470 -0.008 0.000 0.217 259 S C 0.122 174.774 174.600 0.085 0.000 0.966 259 S CA 0.323 58.300 58.200 -0.372 0.000 0.914 259 S CB -0.863 61.773 63.200 -0.941 0.000 0.776 259 S HN 1.227 nan 8.310 nan 0.000 0.523 260 F N 0.167 120.148 119.950 0.051 0.000 2.664 260 F HA 0.878 5.400 4.527 -0.008 0.000 0.317 260 F C -0.833 174.923 175.800 -0.074 0.000 1.108 260 F CA -1.557 56.453 58.000 0.018 0.000 0.957 260 F CB 0.993 39.919 39.000 -0.123 0.000 1.365 260 F HN 0.045 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.223 120.400 -0.295 0.000 2.780 261 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 261 K CA 0.000 56.083 56.287 -0.341 0.000 0.838 261 K CB 0.000 32.103 32.500 -0.662 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543