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 2vha_1_A DATA FIRST_RESID 3 DATA SEQUENCE APAAGSTLDK IAKNGVIVVG HRESSVPFSY YDNQQKVVGY SQDYSNAIVE DATA SEQUENCE AVKKKLNKPD LQVKLIPITS QNRIPLLQNG TFDFEcGSTT NNVERQKQAA DATA SEQUENCE FSDTIFVVGT RLLTKKGGDI KDFADLKGKA VVVTSGTTSE VLLNKLNEEQ DATA SEQUENCE KMNMRIISAK DHGDSFRTLE SGRAVAFMMD DALLAGERAK AKKPDNWDIV DATA SEQUENCE GKPQSQEAYG cMLRKDDPQF KKLMDDTIAQ VQTSGEAEKW FDKWFKNPIP DATA SEQUENCE PKNLNMNFEL SDEMKALFKE PNDKALN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.596 177.584 0.019 0.000 1.274 3 A CA 0.000 52.047 52.037 0.017 0.000 0.836 3 A CB 0.000 19.008 19.000 0.013 0.000 0.831 4 P HA 0.422 nan 4.420 nan 0.000 0.263 4 P C 0.246 177.555 177.300 0.015 0.000 1.195 4 P CA 0.554 63.670 63.100 0.026 0.000 0.762 4 P CB 0.815 32.533 31.700 0.031 0.000 0.799 5 A N 3.461 126.288 122.820 0.013 0.000 2.351 5 A HA 0.546 4.866 4.320 0.001 0.000 0.257 5 A C 0.516 178.099 177.584 -0.001 0.000 1.087 5 A CA -0.198 51.843 52.037 0.006 0.000 0.798 5 A CB 0.039 19.043 19.000 0.006 0.000 1.033 5 A HN 0.652 nan 8.150 nan 0.000 0.488 6 A N 0.462 123.279 122.820 -0.004 0.000 2.540 6 A HA 0.463 4.784 4.320 0.001 0.000 0.239 6 A C 1.582 179.157 177.584 -0.016 0.000 1.061 6 A CA 0.843 52.874 52.037 -0.010 0.000 0.758 6 A CB -0.802 18.192 19.000 -0.009 0.000 0.991 6 A HN 2.767 nan 8.150 nan 0.000 0.502 7 G N 1.144 109.930 108.800 -0.025 0.000 2.159 7 G HA2 -0.146 3.815 3.960 0.001 0.000 0.256 7 G HA3 -0.146 3.815 3.960 0.001 0.000 0.256 7 G C 0.486 175.362 174.900 -0.041 0.000 0.977 7 G CA 0.950 46.029 45.100 -0.034 0.000 0.652 7 G HN 2.186 nan 8.290 nan 0.000 0.531 8 S N -1.247 114.431 115.700 -0.037 0.000 2.687 8 S HA 0.703 5.174 4.470 0.001 0.000 0.283 8 S C 1.299 175.846 174.600 -0.088 0.000 1.170 8 S CA 0.663 58.839 58.200 -0.041 0.000 1.008 8 S CB 1.877 65.075 63.200 -0.004 0.000 1.026 8 S HN 0.331 nan 8.310 nan 0.000 0.541 9 T N 1.601 116.062 114.554 -0.155 0.000 2.777 9 T HA 0.010 4.360 4.350 0.001 0.000 0.266 9 T C 1.698 176.248 174.700 -0.249 0.000 1.040 9 T CA 1.185 63.087 62.100 -0.329 0.000 1.141 9 T CB -0.567 67.829 68.868 -0.786 0.000 0.868 9 T HN 0.508 nan 8.240 nan 0.000 0.444 10 L N 0.896 122.067 121.223 -0.086 0.000 2.083 10 L HA -0.128 4.213 4.340 0.001 0.000 0.209 10 L C 2.508 179.378 176.870 -0.001 0.000 1.083 10 L CA 1.362 56.218 54.840 0.027 0.000 0.752 10 L CB -0.498 41.637 42.059 0.126 0.000 0.899 10 L HN 0.260 nan 8.230 nan 0.000 0.433 11 D N 0.254 120.645 120.400 -0.015 0.000 2.097 11 D HA -0.242 4.399 4.640 0.001 0.000 0.195 11 D C 2.212 178.495 176.300 -0.028 0.000 0.989 11 D CA 1.300 55.291 54.000 -0.015 0.000 0.827 11 D CB 0.099 40.890 40.800 -0.015 0.000 0.966 11 D HN 0.080 nan 8.370 nan 0.000 0.456 12 K N 0.040 120.407 120.400 -0.055 0.000 2.032 12 K HA -0.161 4.160 4.320 0.001 0.000 0.209 12 K C 2.240 178.814 176.600 -0.042 0.000 1.048 12 K CA 1.427 57.679 56.287 -0.059 0.000 0.927 12 K CB -0.267 32.177 32.500 -0.093 0.000 0.712 12 K HN 0.231 nan 8.250 nan 0.000 0.441 13 I N 1.006 121.549 120.570 -0.046 0.000 2.179 13 I HA -0.273 3.898 4.170 0.001 0.000 0.242 13 I C 2.541 178.663 176.117 0.008 0.000 1.088 13 I CA 1.286 62.580 61.300 -0.011 0.000 1.357 13 I CB -0.379 37.626 38.000 0.010 0.000 1.051 13 I HN 0.306 nan 8.210 nan 0.000 0.409 14 A N 0.668 123.494 122.820 0.010 0.000 1.902 14 A HA -0.222 4.099 4.320 0.001 0.000 0.217 14 A C 2.311 179.900 177.584 0.008 0.000 1.181 14 A CA 1.678 53.724 52.037 0.015 0.000 0.623 14 A CB -0.430 18.580 19.000 0.017 0.000 0.818 14 A HN 0.328 nan 8.150 nan 0.000 0.443 15 K N -0.823 119.576 120.400 -0.001 0.000 2.155 15 K HA -0.055 4.266 4.320 0.001 0.000 0.203 15 K C 1.240 177.839 176.600 -0.003 0.000 1.052 15 K CA 1.402 57.687 56.287 -0.003 0.000 0.948 15 K CB -0.122 32.373 32.500 -0.009 0.000 0.728 15 K HN 0.403 nan 8.250 nan 0.000 0.448 16 N N -0.661 118.037 118.700 -0.004 0.000 2.373 16 N HA 0.032 4.772 4.740 0.001 0.000 0.181 16 N C 0.547 176.061 175.510 0.006 0.000 1.082 16 N CA 0.778 53.827 53.050 -0.001 0.000 0.885 16 N CB 1.006 39.489 38.487 -0.006 0.000 0.977 16 N HN 0.274 nan 8.380 nan 0.000 0.462 17 G N -0.245 108.562 108.800 0.011 0.000 2.179 17 G HA2 -0.239 3.721 3.960 0.001 0.000 0.257 17 G HA3 -0.239 3.721 3.960 0.001 0.000 0.257 17 G C -0.424 174.490 174.900 0.024 0.000 1.010 17 G CA 0.785 45.895 45.100 0.018 0.000 0.736 17 G HN 0.212 nan 8.290 nan 0.000 0.513 18 V N -0.510 119.420 119.914 0.026 0.000 3.048 18 V HA 0.681 4.801 4.120 0.001 0.000 0.303 18 V C -0.133 175.989 176.094 0.047 0.000 1.214 18 V CA -0.955 61.367 62.300 0.036 0.000 0.984 18 V CB 2.331 34.171 31.823 0.028 0.000 1.054 18 V HN 0.449 nan 8.190 nan 0.000 0.430 19 I N 2.867 123.480 120.570 0.072 0.000 2.354 19 I HA 0.644 4.814 4.170 0.001 0.000 0.292 19 I C -0.952 175.222 176.117 0.093 0.000 0.989 19 I CA -0.673 60.691 61.300 0.106 0.000 1.188 19 I CB 1.555 39.667 38.000 0.187 0.000 1.342 19 I HN 0.487 nan 8.210 nan 0.000 0.457 20 V N 8.134 128.096 119.914 0.080 0.000 2.328 20 V HA 0.281 4.402 4.120 0.001 0.000 0.278 20 V C -0.081 176.035 176.094 0.036 0.000 1.021 20 V CA -0.601 61.737 62.300 0.063 0.000 0.838 20 V CB 1.208 33.073 31.823 0.070 0.000 0.999 20 V HN 0.452 nan 8.190 nan 0.000 0.447 21 V N 4.784 124.668 119.914 -0.049 0.000 2.333 21 V HA 0.541 4.661 4.120 0.001 0.000 0.274 21 V C 1.041 177.002 176.094 -0.222 0.000 1.028 21 V CA -0.298 61.840 62.300 -0.270 0.000 0.851 21 V CB 1.265 32.947 31.823 -0.235 0.000 1.000 21 V HN 0.922 nan 8.190 nan 0.000 0.456 22 G N 3.699 112.263 108.800 -0.394 0.000 2.527 22 G HA2 0.507 4.467 3.960 0.001 0.000 0.248 22 G HA3 0.507 4.467 3.960 0.001 0.000 0.248 22 G C -0.521 174.109 174.900 -0.451 0.000 1.231 22 G CA 0.001 44.669 45.100 -0.720 0.000 0.838 22 G HN 1.119 nan 8.290 nan 0.000 0.570 23 H N -1.170 117.645 119.070 -0.425 0.000 3.017 23 H HA 0.717 5.274 4.556 0.000 0.000 0.346 23 H C -0.481 174.676 175.328 -0.284 0.000 1.286 23 H CA -1.263 54.603 56.048 -0.303 0.000 1.120 23 H CB 1.109 30.730 29.762 -0.235 0.000 1.860 23 H HN 0.401 nan 8.280 nan 0.000 0.542 24 R N 0.408 120.823 120.500 -0.140 0.000 2.596 24 R HA 0.282 4.622 4.340 0.001 0.000 0.267 24 R C 0.178 176.375 176.300 -0.171 0.000 1.026 24 R CA -0.613 55.379 56.100 -0.180 0.000 1.087 24 R CB 0.619 30.867 30.300 -0.086 0.000 1.132 24 R HN 0.948 nan 8.270 nan 0.000 0.531 25 E N -0.321 119.719 120.200 -0.268 0.000 2.389 25 E HA 0.050 4.400 4.350 0.001 0.000 0.199 25 E C 0.140 176.633 176.600 -0.178 0.000 0.978 25 E CA 0.306 56.429 56.400 -0.463 0.000 0.912 25 E CB 0.614 30.167 29.700 -0.245 0.000 0.907 25 E HN 0.329 nan 8.360 nan 0.000 0.494 26 S N 0.450 116.127 115.700 -0.038 0.000 2.949 26 S HA 0.146 4.617 4.470 0.001 0.000 0.246 26 S C -0.763 173.923 174.600 0.142 0.000 0.899 26 S CA -0.277 57.957 58.200 0.057 0.000 1.091 26 S CB 0.412 63.644 63.200 0.054 0.000 1.199 26 S HN -0.101 nan 8.310 nan 0.000 0.507 27 S N 1.806 117.590 115.700 0.141 0.000 2.665 27 S HA 0.403 4.873 4.470 0.001 0.000 0.230 27 S C -0.203 174.477 174.600 0.134 0.000 1.326 27 S CA -0.347 57.977 58.200 0.207 0.000 1.055 27 S CB 0.852 64.162 63.200 0.183 0.000 1.178 27 S HN 0.359 nan 8.310 nan 0.000 0.489 28 V N 5.429 125.284 119.914 -0.098 0.000 2.439 28 V HA 0.397 4.518 4.120 0.001 0.000 0.282 28 V C -1.884 173.942 176.094 -0.447 0.000 1.039 28 V CA -1.720 60.245 62.300 -0.559 0.000 0.913 28 V CB 1.474 32.838 31.823 -0.765 0.000 0.983 28 V HN 0.472 nan 8.190 nan 0.000 0.460 29 P HA 0.339 nan 4.420 nan 0.000 0.223 29 P C -0.018 176.834 177.300 -0.747 0.000 1.878 29 P CA -0.177 62.438 63.100 -0.807 0.000 1.038 29 P CB 0.199 31.381 31.700 -0.864 0.000 1.774 30 F N -0.476 119.375 119.950 -0.165 0.000 2.298 30 F HA 0.244 4.771 4.527 0.000 0.000 0.282 30 F C 1.240 176.990 175.800 -0.083 0.000 1.045 30 F CA 0.576 58.553 58.000 -0.039 0.000 1.280 30 F CB -0.006 39.045 39.000 0.085 0.000 1.114 30 F HN -0.014 nan 8.300 nan 0.000 0.546 31 S N -0.402 115.417 115.700 0.198 0.000 2.614 31 S HA 0.506 4.977 4.470 0.001 0.000 0.259 31 S C -1.550 173.118 174.600 0.114 0.000 1.118 31 S CA -0.465 57.768 58.200 0.055 0.000 1.065 31 S CB -0.028 63.197 63.200 0.041 0.000 1.121 31 S HN 0.298 nan 8.310 nan 0.000 0.458 32 Y N 1.158 121.335 120.300 -0.205 0.000 2.713 32 Y HA 0.605 5.155 4.550 0.000 0.000 0.335 32 Y C -1.957 173.833 175.900 -0.183 0.000 1.222 32 Y CA -1.573 56.393 58.100 -0.223 0.000 1.061 32 Y CB 0.574 38.954 38.460 -0.134 0.000 1.314 32 Y HN 0.429 nan 8.280 nan 0.000 0.453 33 Y N 2.122 122.430 120.300 0.012 0.000 2.359 33 Y HA 0.156 4.707 4.550 0.001 0.000 0.334 33 Y C 0.686 176.514 175.900 -0.120 0.000 1.058 33 Y CA -0.441 57.603 58.100 -0.092 0.000 1.244 33 Y CB 0.959 39.423 38.460 0.007 0.000 1.187 33 Y HN 0.760 nan 8.280 nan 0.000 0.510 34 D N 0.609 120.980 120.400 -0.048 0.000 2.340 34 D HA -0.112 4.528 4.640 0.001 0.000 0.220 34 D C 0.032 176.356 176.300 0.039 0.000 1.039 34 D CA 0.216 54.191 54.000 -0.043 0.000 0.866 34 D CB -0.203 40.533 40.800 -0.105 0.000 0.913 34 D HN 0.542 nan 8.370 nan 0.000 0.523 35 N N 0.199 118.922 118.700 0.040 0.000 2.714 35 N HA -0.163 4.577 4.740 0.001 0.000 0.250 35 N C -0.332 175.171 175.510 -0.013 0.000 1.117 35 N CA 0.737 53.791 53.050 0.007 0.000 0.719 35 N CB -1.155 37.349 38.487 0.030 0.000 1.081 35 N HN 0.447 nan 8.380 nan 0.000 0.557 36 Q N -0.387 119.398 119.800 -0.024 0.000 2.115 36 Q HA 0.197 4.538 4.340 0.001 0.000 0.249 36 Q C 0.161 176.134 176.000 -0.046 0.000 0.830 36 Q CA -0.024 55.759 55.803 -0.032 0.000 1.104 36 Q CB 0.487 29.209 28.738 -0.026 0.000 1.207 36 Q HN 0.466 nan 8.270 nan 0.000 0.464 37 Q N -0.561 119.202 119.800 -0.061 0.000 2.429 37 Q HA -0.172 4.169 4.340 0.001 0.000 0.232 37 Q C -0.512 175.445 176.000 -0.071 0.000 0.724 37 Q CA 1.142 56.899 55.803 -0.076 0.000 1.287 37 Q CB -1.111 27.589 28.738 -0.063 0.000 1.429 37 Q HN 0.227 nan 8.270 nan 0.000 0.721 38 K N 0.311 120.673 120.400 -0.063 0.000 2.340 38 K HA 0.685 5.005 4.320 0.001 0.000 0.244 38 K C -0.478 176.076 176.600 -0.078 0.000 0.973 38 K CA -0.838 55.402 56.287 -0.077 0.000 0.828 38 K CB 2.481 34.932 32.500 -0.083 0.000 1.226 38 K HN -0.147 nan 8.250 nan 0.000 0.437 39 V N 2.695 122.517 119.914 -0.154 0.000 2.383 39 V HA 0.315 4.435 4.120 0.001 0.000 0.275 39 V C -0.077 175.838 176.094 -0.299 0.000 1.036 39 V CA -0.562 61.578 62.300 -0.266 0.000 0.889 39 V CB 0.925 32.451 31.823 -0.495 0.000 0.985 39 V HN 0.614 nan 8.190 nan 0.000 0.459 40 V N 2.209 121.868 119.914 -0.425 0.000 3.160 40 V HA 1.167 5.287 4.120 0.001 0.000 0.310 40 V C -0.024 175.633 176.094 -0.728 0.000 1.181 40 V CA -0.039 61.980 62.300 -0.470 0.000 1.047 40 V CB 1.670 33.311 31.823 -0.303 0.000 1.068 40 V HN 1.528 nan 8.190 nan 0.000 0.441 41 G N -0.276 107.869 108.800 -1.092 0.000 2.361 41 G HA2 0.062 4.022 3.960 0.001 0.000 0.331 41 G HA3 0.062 4.022 3.960 0.001 0.000 0.331 41 G C -0.633 173.456 174.900 -1.352 0.000 1.324 41 G CA 0.120 44.207 45.100 -1.687 0.000 0.984 41 G HN 1.856 nan 8.290 nan 0.000 0.586 42 Y N 0.727 120.225 120.300 -1.336 0.000 2.145 42 Y HA -0.043 4.507 4.550 0.000 0.000 0.286 42 Y C 2.940 178.925 175.900 0.140 0.000 1.145 42 Y CA 3.144 61.012 58.100 -0.386 0.000 1.148 42 Y CB -0.204 38.284 38.460 0.047 0.000 0.981 42 Y HN 0.438 nan 8.280 nan 0.000 0.507 43 S N -0.189 115.634 115.700 0.204 0.000 2.387 43 S HA -0.203 4.268 4.470 0.001 0.000 0.226 43 S C 1.815 176.507 174.600 0.153 0.000 1.026 43 S CA 1.209 59.590 58.200 0.303 0.000 0.972 43 S CB -0.355 63.084 63.200 0.397 0.000 0.814 43 S HN 0.455 nan 8.310 nan 0.000 0.477 44 Q N 1.571 121.348 119.800 -0.038 0.000 2.226 44 Q HA -0.106 4.235 4.340 0.001 0.000 0.204 44 Q C 1.206 177.125 176.000 -0.135 0.000 0.975 44 Q CA 1.255 57.010 55.803 -0.080 0.000 0.866 44 Q CB -0.376 28.248 28.738 -0.190 0.000 0.915 44 Q HN 0.343 nan 8.270 nan 0.000 0.440 45 D N -1.195 119.009 120.400 -0.328 0.000 2.144 45 D HA -0.173 4.468 4.640 0.001 0.000 0.199 45 D C 1.375 177.412 176.300 -0.438 0.000 0.984 45 D CA 1.091 54.688 54.000 -0.672 0.000 0.834 45 D CB -0.215 39.722 40.800 -1.438 0.000 0.955 45 D HN 0.395 nan 8.370 nan 0.000 0.465 46 Y N 1.239 121.500 120.300 -0.066 0.000 2.181 46 Y HA -0.142 4.409 4.550 0.000 0.000 0.288 46 Y C 2.780 178.777 175.900 0.163 0.000 1.146 46 Y CA 1.109 59.329 58.100 0.200 0.000 1.164 46 Y CB -0.420 38.169 38.460 0.215 0.000 0.982 46 Y HN -0.115 nan 8.280 nan 0.000 0.515 47 S N 0.242 116.149 115.700 0.346 0.000 2.370 47 S HA -0.207 4.263 4.470 0.001 0.000 0.226 47 S C 1.775 176.557 174.600 0.303 0.000 1.033 47 S CA 1.468 59.936 58.200 0.447 0.000 1.011 47 S CB -0.397 62.996 63.200 0.322 0.000 0.852 47 S HN 0.508 nan 8.310 nan 0.000 0.457 48 N N 1.922 120.699 118.700 0.129 0.000 2.120 48 N HA 0.002 4.742 4.740 0.001 0.000 0.188 48 N C 1.838 177.405 175.510 0.096 0.000 1.024 48 N CA 1.264 54.359 53.050 0.077 0.000 0.852 48 N CB -0.663 37.810 38.487 -0.024 0.000 1.003 48 N HN 0.433 nan 8.380 nan 0.000 0.424 49 A N 1.160 124.046 122.820 0.110 0.000 1.933 49 A HA -0.055 4.265 4.320 0.001 0.000 0.218 49 A C 2.332 179.968 177.584 0.087 0.000 1.175 49 A CA 0.882 52.995 52.037 0.128 0.000 0.628 49 A CB -0.617 18.512 19.000 0.214 0.000 0.814 49 A HN 0.208 nan 8.150 nan 0.000 0.444 50 I N -0.635 119.982 120.570 0.078 0.000 2.252 50 I HA -0.197 3.974 4.170 0.001 0.000 0.245 50 I C 2.341 178.460 176.117 0.004 0.000 1.102 50 I CA 0.947 62.205 61.300 -0.070 0.000 1.385 50 I CB -0.293 37.511 38.000 -0.328 0.000 1.064 50 I HN 0.145 nan 8.210 nan 0.000 0.414 51 V N 0.647 120.651 119.914 0.151 0.000 2.332 51 V HA -0.270 3.850 4.120 0.001 0.000 0.248 51 V C 2.534 178.691 176.094 0.106 0.000 1.055 51 V CA 1.777 64.188 62.300 0.184 0.000 1.038 51 V CB -0.604 31.343 31.823 0.207 0.000 0.651 51 V HN 0.398 nan 8.190 nan 0.000 0.450 52 E N 0.242 120.490 120.200 0.080 0.000 2.077 52 E HA -0.180 4.170 4.350 0.001 0.000 0.193 52 E C 2.344 178.969 176.600 0.041 0.000 0.989 52 E CA 1.564 57.998 56.400 0.057 0.000 0.800 52 E CB -0.651 29.080 29.700 0.052 0.000 0.746 52 E HN 0.585 nan 8.360 nan 0.000 0.452 53 A N 0.806 123.639 122.820 0.022 0.000 1.933 53 A HA -0.131 4.189 4.320 0.001 0.000 0.218 53 A C 2.616 180.204 177.584 0.006 0.000 1.175 53 A CA 1.435 53.470 52.037 -0.004 0.000 0.628 53 A CB -0.614 18.357 19.000 -0.047 0.000 0.814 53 A HN 0.143 nan 8.150 nan 0.000 0.444 54 V N 0.254 120.185 119.914 0.029 0.000 2.295 54 V HA -0.291 3.829 4.120 0.001 0.000 0.246 54 V C 2.434 178.574 176.094 0.078 0.000 1.049 54 V CA 2.384 64.734 62.300 0.083 0.000 1.024 54 V CB -0.714 31.213 31.823 0.174 0.000 0.648 54 V HN 0.552 nan 8.190 nan 0.000 0.447 55 K N 0.061 120.504 120.400 0.072 0.000 2.103 55 K HA -0.246 4.074 4.320 0.001 0.000 0.207 55 K C 2.270 178.896 176.600 0.043 0.000 1.048 55 K CA 1.704 58.026 56.287 0.058 0.000 0.930 55 K CB -0.213 32.319 32.500 0.054 0.000 0.716 55 K HN 0.404 nan 8.250 nan 0.000 0.444 56 K N 1.614 122.035 120.400 0.036 0.000 2.025 56 K HA -0.202 4.118 4.320 0.001 0.000 0.207 56 K C 2.166 178.781 176.600 0.026 0.000 1.049 56 K CA 1.531 57.834 56.287 0.026 0.000 0.933 56 K CB 0.024 32.536 32.500 0.020 0.000 0.714 56 K HN -0.159 nan 8.250 nan 0.000 0.438 57 K N 1.001 121.417 120.400 0.027 0.000 2.063 57 K HA -0.077 4.243 4.320 0.001 0.000 0.208 57 K C 1.734 178.355 176.600 0.035 0.000 1.048 57 K CA 1.371 57.675 56.287 0.028 0.000 0.928 57 K CB -0.089 32.429 32.500 0.029 0.000 0.713 57 K HN 0.220 nan 8.250 nan 0.000 0.442 58 L N 0.541 121.791 121.223 0.045 0.000 2.591 58 L HA 0.074 4.414 4.340 0.001 0.000 0.228 58 L C -0.103 176.787 176.870 0.033 0.000 1.133 58 L CA -0.100 54.766 54.840 0.043 0.000 0.880 58 L CB -0.405 41.686 42.059 0.054 0.000 1.033 58 L HN 0.288 nan 8.230 nan 0.000 0.450 59 N N 1.580 120.297 118.700 0.030 0.000 2.727 59 N HA -0.190 4.551 4.740 0.001 0.000 0.249 59 N C -0.306 175.219 175.510 0.026 0.000 1.048 59 N CA 1.040 54.104 53.050 0.025 0.000 0.714 59 N CB -1.009 37.490 38.487 0.020 0.000 0.959 59 N HN 0.450 nan 8.380 nan 0.000 0.544 60 K N 0.222 120.641 120.400 0.031 0.000 2.679 60 K HA 0.206 4.527 4.320 0.001 0.000 0.188 60 K C -1.661 174.958 176.600 0.032 0.000 1.055 60 K CA -1.361 54.945 56.287 0.031 0.000 1.006 60 K CB 1.698 34.218 32.500 0.035 0.000 1.317 60 K HN -0.027 nan 8.250 nan 0.000 0.584 61 P HA -0.157 nan 4.420 nan 0.000 0.226 61 P C 0.078 177.394 177.300 0.026 0.000 1.153 61 P CA 1.171 64.287 63.100 0.026 0.000 0.777 61 P CB 0.222 31.935 31.700 0.021 0.000 0.794 62 D N -1.064 119.351 120.400 0.025 0.000 2.388 62 D HA 0.050 4.691 4.640 0.001 0.000 0.221 62 D C 0.565 176.882 176.300 0.027 0.000 1.133 62 D CA -0.844 53.170 54.000 0.023 0.000 0.831 62 D CB -0.918 39.893 40.800 0.018 0.000 0.962 62 D HN 0.031 nan 8.370 nan 0.000 0.502 63 L N 1.467 122.711 121.223 0.034 0.000 2.578 63 L HA 0.023 4.364 4.340 0.001 0.000 0.279 63 L C 0.453 177.347 176.870 0.041 0.000 1.227 63 L CA 0.382 55.246 54.840 0.041 0.000 0.900 63 L CB 0.326 42.417 42.059 0.054 0.000 1.144 63 L HN 0.113 nan 8.230 nan 0.000 0.496 64 Q N 3.240 123.061 119.800 0.036 0.000 2.364 64 Q HA 0.343 4.683 4.340 0.001 0.000 0.267 64 Q C -1.361 174.666 176.000 0.045 0.000 0.999 64 Q CA -0.370 55.454 55.803 0.034 0.000 0.886 64 Q CB 0.832 29.586 28.738 0.027 0.000 1.243 64 Q HN 0.612 nan 8.270 nan 0.000 0.415 65 V N 4.779 124.719 119.914 0.042 0.000 2.444 65 V HA 0.389 4.510 4.120 0.001 0.000 0.294 65 V C -0.553 175.562 176.094 0.035 0.000 1.022 65 V CA -0.670 61.660 62.300 0.051 0.000 0.850 65 V CB 1.602 33.458 31.823 0.055 0.000 0.992 65 V HN 0.709 nan 8.190 nan 0.000 0.426 66 K N 4.257 124.680 120.400 0.038 0.000 2.323 66 K HA 0.673 4.993 4.320 0.001 0.000 0.259 66 K C -1.663 174.958 176.600 0.034 0.000 0.947 66 K CA -0.765 55.541 56.287 0.032 0.000 0.819 66 K CB 1.481 34.001 32.500 0.033 0.000 1.109 66 K HN 0.451 nan 8.250 nan 0.000 0.429 67 L N 5.686 126.935 121.223 0.043 0.000 2.272 67 L HA 0.426 4.766 4.340 0.001 0.000 0.289 67 L C -0.496 176.469 176.870 0.157 0.000 1.032 67 L CA -0.302 54.594 54.840 0.094 0.000 0.810 67 L CB 1.264 43.336 42.059 0.022 0.000 1.205 67 L HN 0.551 nan 8.230 nan 0.000 0.422 68 I N 5.469 126.096 120.570 0.096 0.000 2.389 68 I HA 0.360 4.531 4.170 0.001 0.000 0.288 68 I C -2.294 173.603 176.117 -0.367 0.000 0.999 68 I CA -2.004 59.268 61.300 -0.048 0.000 1.129 68 I CB 1.943 39.916 38.000 -0.046 0.000 1.288 68 I HN 0.284 nan 8.210 nan 0.000 0.444 69 P HA 0.323 nan 4.420 nan 0.000 0.271 69 P C -0.491 176.540 177.300 -0.447 0.000 1.216 69 P CA 0.009 62.686 63.100 -0.704 0.000 0.776 69 P CB 0.768 32.301 31.700 -0.278 0.000 0.881 70 I N -1.425 118.849 120.570 -0.492 0.000 3.108 70 I HA 0.796 4.967 4.170 0.001 0.000 0.312 70 I C -0.621 175.344 176.117 -0.253 0.000 1.095 70 I CA -0.838 60.258 61.300 -0.339 0.000 1.000 70 I CB 2.524 40.249 38.000 -0.458 0.000 1.229 70 I HN 0.181 nan 8.210 nan 0.000 0.454 71 T N 0.210 114.664 114.554 -0.166 0.000 2.926 71 T HA 0.348 4.698 4.350 0.001 0.000 0.289 71 T C 0.781 175.422 174.700 -0.100 0.000 1.054 71 T CA -0.266 61.749 62.100 -0.141 0.000 1.015 71 T CB 1.840 70.640 68.868 -0.113 0.000 1.167 71 T HN 0.714 nan 8.240 nan 0.000 0.526 72 S N 0.702 116.342 115.700 -0.100 0.000 2.382 72 S HA -0.120 4.350 4.470 0.001 0.000 0.228 72 S C 1.838 176.434 174.600 -0.008 0.000 1.027 72 S CA 1.498 59.674 58.200 -0.039 0.000 0.991 72 S CB -0.318 62.868 63.200 -0.023 0.000 0.823 72 S HN 0.713 nan 8.310 nan 0.000 0.469 73 Q N 2.418 122.206 119.800 -0.020 0.000 2.083 73 Q HA -0.061 4.280 4.340 0.001 0.000 0.198 73 Q C 1.487 177.492 176.000 0.009 0.000 0.969 73 Q CA 1.706 57.508 55.803 -0.001 0.000 0.838 73 Q CB -0.242 28.491 28.738 -0.009 0.000 0.900 73 Q HN 0.647 nan 8.270 nan 0.000 0.436 74 N N -0.276 118.424 118.700 0.000 0.000 2.280 74 N HA -0.059 4.681 4.740 0.001 0.000 0.192 74 N C 1.135 176.681 175.510 0.059 0.000 1.109 74 N CA 0.507 53.568 53.050 0.018 0.000 0.855 74 N CB -0.340 38.149 38.487 0.003 0.000 0.974 74 N HN 0.413 nan 8.380 nan 0.000 0.482 75 R N 0.490 121.030 120.500 0.066 0.000 2.081 75 R HA 0.048 4.389 4.340 0.001 0.000 0.235 75 R C 1.608 178.035 176.300 0.211 0.000 1.131 75 R CA 1.209 57.406 56.100 0.162 0.000 0.960 75 R CB -0.706 29.657 30.300 0.106 0.000 0.856 75 R HN 0.194 nan 8.270 nan 0.000 0.436 76 I N 1.323 121.961 120.570 0.113 0.000 2.286 76 I HA -0.079 4.091 4.170 0.001 0.000 0.245 76 I C -0.613 175.516 176.117 0.020 0.000 1.104 76 I CA 0.434 61.771 61.300 0.061 0.000 1.397 76 I CB -0.966 37.067 38.000 0.055 0.000 1.072 76 I HN 0.102 nan 8.210 nan 0.000 0.417 77 P HA -0.172 nan 4.420 nan 0.000 0.216 77 P C 1.793 179.090 177.300 -0.005 0.000 1.153 77 P CA 1.314 64.417 63.100 0.006 0.000 0.858 77 P CB 0.052 31.761 31.700 0.015 0.000 0.789 78 L N -1.674 119.578 121.223 0.049 0.000 2.093 78 L HA -0.124 4.217 4.340 0.001 0.000 0.208 78 L C 2.321 179.093 176.870 -0.163 0.000 1.085 78 L CA 1.458 56.338 54.840 0.068 0.000 0.755 78 L CB -1.626 40.599 42.059 0.276 0.000 0.904 78 L HN -0.048 nan 8.230 nan 0.000 0.435 79 L N -0.824 120.211 121.223 -0.313 0.000 2.046 79 L HA -0.219 4.122 4.340 0.001 0.000 0.208 79 L C 2.416 179.060 176.870 -0.377 0.000 1.077 79 L CA 1.724 56.144 54.840 -0.700 0.000 0.747 79 L CB -0.491 41.280 42.059 -0.480 0.000 0.896 79 L HN 0.333 nan 8.230 nan 0.000 0.432 80 Q N -0.413 119.266 119.800 -0.202 0.000 2.297 80 Q HA -0.108 4.233 4.340 0.001 0.000 0.204 80 Q C 0.888 176.815 176.000 -0.122 0.000 0.962 80 Q CA 1.134 56.852 55.803 -0.141 0.000 0.879 80 Q CB -0.223 28.464 28.738 -0.084 0.000 0.947 80 Q HN 0.716 nan 8.270 nan 0.000 0.462 81 N N -0.954 117.676 118.700 -0.116 0.000 2.235 81 N HA 0.064 4.804 4.740 0.001 0.000 0.209 81 N C 0.689 176.135 175.510 -0.106 0.000 1.122 81 N CA 0.721 53.717 53.050 -0.090 0.000 0.845 81 N CB 0.729 39.182 38.487 -0.056 0.000 1.004 81 N HN 0.173 nan 8.380 nan 0.000 0.499 82 G N -0.482 108.217 108.800 -0.168 0.000 2.143 82 G HA2 -0.326 3.634 3.960 0.001 0.000 0.248 82 G HA3 -0.326 3.634 3.960 0.001 0.000 0.248 82 G C 0.843 175.666 174.900 -0.128 0.000 0.991 82 G CA 0.716 45.712 45.100 -0.172 0.000 0.689 82 G HN 0.359 nan 8.290 nan 0.000 0.522 83 T N -0.368 114.124 114.554 -0.103 0.000 2.759 83 T HA 0.189 4.540 4.350 0.001 0.000 0.269 83 T C 0.889 175.648 174.700 0.098 0.000 1.042 83 T CA 1.834 63.941 62.100 0.011 0.000 1.140 83 T CB -0.195 68.718 68.868 0.076 0.000 0.864 83 T HN 1.142 nan 8.240 nan 0.000 0.455 84 F N -1.082 118.829 119.950 -0.064 0.000 2.650 84 F HA 0.665 5.193 4.527 0.001 0.000 0.320 84 F C -0.066 175.691 175.800 -0.071 0.000 1.091 84 F CA -1.337 56.617 58.000 -0.078 0.000 0.962 84 F CB 1.073 40.008 39.000 -0.108 0.000 1.363 84 F HN -0.339 nan 8.300 nan 0.000 0.482 85 D N 0.444 120.867 120.400 0.038 0.000 2.338 85 D HA 0.150 4.791 4.640 0.001 0.000 0.224 85 D C -0.218 176.189 176.300 0.178 0.000 0.967 85 D CA 1.528 55.506 54.000 -0.036 0.000 0.896 85 D CB 0.565 41.362 40.800 -0.005 0.000 1.028 85 D HN 0.458 nan 8.370 nan 0.000 0.493 86 F N 0.360 120.500 119.950 0.317 0.000 2.741 86 F HA 0.585 5.112 4.527 0.001 0.000 0.313 86 F C -1.896 174.168 175.800 0.440 0.000 1.153 86 F CA -1.274 56.957 58.000 0.386 0.000 0.931 86 F CB 1.389 40.622 39.000 0.388 0.000 1.335 86 F HN -0.271 nan 8.300 nan 0.000 0.460 87 E N 0.384 120.724 120.200 0.234 0.000 2.343 87 E HA 0.634 4.984 4.350 0.001 0.000 0.278 87 E C -2.074 174.640 176.600 0.190 0.000 0.910 87 E CA -0.684 55.681 56.400 -0.058 0.000 0.757 87 E CB 1.593 31.163 29.700 -0.217 0.000 1.218 87 E HN 0.881 nan 8.360 nan 0.000 0.435 88 c N 3.107 121.800 118.600 0.156 0.000 2.322 88 c HA 0.991 5.561 4.570 0.001 0.000 0.324 88 c C 0.720 174.875 174.090 0.109 0.000 1.249 88 c CA 0.354 56.800 56.329 0.195 0.000 1.453 88 c CB 0.105 42.786 42.510 0.286 0.000 2.145 88 c HN 0.999 nan 8.230 nan 0.000 0.466 89 G N 1.774 110.608 108.800 0.057 0.000 3.551 89 G HA2 0.478 4.439 3.960 0.001 0.000 0.174 89 G HA3 0.478 4.439 3.960 0.001 0.000 0.174 89 G C 0.108 174.868 174.900 -0.234 0.000 1.280 89 G CA 0.491 45.583 45.100 -0.014 0.000 1.236 89 G HN 0.888 nan 8.290 nan 0.000 0.731 90 S N 0.359 115.764 115.700 -0.493 0.000 2.977 90 S HA 0.382 4.853 4.470 0.001 0.000 0.250 90 S C -0.348 173.676 174.600 -0.959 0.000 1.005 90 S CA -0.072 57.383 58.200 -1.241 0.000 1.081 90 S CB 0.453 63.147 63.200 -0.843 0.000 1.018 90 S HN 0.373 nan 8.310 nan 0.000 0.539 91 T N 3.214 117.474 114.554 -0.490 0.000 2.749 91 T HA 0.333 4.684 4.350 0.001 0.000 0.295 91 T C 0.094 174.736 174.700 -0.096 0.000 0.936 91 T CA 0.021 62.029 62.100 -0.155 0.000 1.060 91 T CB 1.029 69.965 68.868 0.114 0.000 0.904 91 T HN 0.318 nan 8.240 nan 0.000 0.500 92 T N 4.369 118.894 114.554 -0.049 0.000 2.870 92 T HA 0.082 4.433 4.350 0.001 0.000 0.300 92 T C 0.728 175.211 174.700 -0.363 0.000 0.989 92 T CA -0.400 61.673 62.100 -0.044 0.000 1.139 92 T CB 0.080 68.952 68.868 0.007 0.000 0.920 92 T HN 0.494 nan 8.240 nan 0.000 0.537 93 N N 3.953 122.296 118.700 -0.595 0.000 2.401 93 N HA 0.118 4.858 4.740 0.001 0.000 0.255 93 N C -0.487 174.702 175.510 -0.536 0.000 1.110 93 N CA -0.498 51.846 53.050 -1.178 0.000 0.949 93 N CB -0.034 37.972 38.487 -0.802 0.000 1.110 93 N HN 0.744 nan 8.380 nan 0.000 0.490 94 N N 1.112 119.564 118.700 -0.414 0.000 2.571 94 N HA 0.249 4.989 4.740 0.001 0.000 0.273 94 N C 0.307 175.786 175.510 -0.053 0.000 1.340 94 N CA -0.886 52.072 53.050 -0.154 0.000 0.789 94 N CB 0.474 38.907 38.487 -0.089 0.000 1.514 94 N HN -0.023 nan 8.380 nan 0.000 0.499 95 V N -0.077 119.827 119.914 -0.016 0.000 2.407 95 V HA -0.180 3.941 4.120 0.001 0.000 0.248 95 V C 2.327 178.448 176.094 0.045 0.000 1.055 95 V CA 2.235 64.548 62.300 0.021 0.000 1.049 95 V CB -0.887 30.943 31.823 0.011 0.000 0.662 95 V HN 0.882 nan 8.190 nan 0.000 0.455 96 E N 0.411 120.632 120.200 0.036 0.000 2.077 96 E HA -0.248 4.102 4.350 0.001 0.000 0.193 96 E C 2.390 179.041 176.600 0.084 0.000 0.989 96 E CA 1.337 57.766 56.400 0.049 0.000 0.800 96 E CB -0.064 29.659 29.700 0.038 0.000 0.746 96 E HN 0.539 nan 8.360 nan 0.000 0.452 97 R N 0.020 120.591 120.500 0.119 0.000 2.148 97 R HA -0.061 4.279 4.340 0.001 0.000 0.223 97 R C 2.438 178.909 176.300 0.285 0.000 1.088 97 R CA 1.126 57.357 56.100 0.218 0.000 0.985 97 R CB -0.080 30.410 30.300 0.317 0.000 0.880 97 R HN 0.313 nan 8.270 nan 0.000 0.451 98 Q N 0.558 120.520 119.800 0.270 0.000 2.364 98 Q HA -0.137 4.204 4.340 0.001 0.000 0.209 98 Q C 1.348 177.419 176.000 0.119 0.000 0.977 98 Q CA 1.113 57.052 55.803 0.228 0.000 0.885 98 Q CB 0.087 28.936 28.738 0.185 0.000 0.941 98 Q HN 0.305 nan 8.270 nan 0.000 0.464 99 K N -0.085 120.370 120.400 0.093 0.000 2.365 99 K HA -0.068 4.252 4.320 0.001 0.000 0.199 99 K C 1.558 178.183 176.600 0.042 0.000 1.045 99 K CA 0.666 56.987 56.287 0.056 0.000 0.962 99 K CB 0.307 32.835 32.500 0.046 0.000 0.759 99 K HN 0.171 nan 8.250 nan 0.000 0.469 100 Q N -1.074 118.757 119.800 0.051 0.000 2.280 100 Q HA 0.262 4.602 4.340 0.001 0.000 0.244 100 Q C 0.021 176.012 176.000 -0.015 0.000 0.847 100 Q CA 0.150 55.966 55.803 0.022 0.000 0.945 100 Q CB 1.796 30.557 28.738 0.038 0.000 1.115 100 Q HN 0.161 nan 8.270 nan 0.000 0.513 101 A N 0.141 122.946 122.820 -0.025 0.000 2.599 101 A HA 0.825 5.145 4.320 0.001 0.000 0.290 101 A C -1.653 175.815 177.584 -0.193 0.000 1.101 101 A CA -0.125 51.821 52.037 -0.151 0.000 0.674 101 A CB 1.030 19.879 19.000 -0.252 0.000 1.277 101 A HN 0.074 nan 8.150 nan 0.000 0.419 102 A N -0.332 122.294 122.820 -0.324 0.000 2.350 102 A HA 0.939 5.260 4.320 0.001 0.000 0.318 102 A C -1.312 175.912 177.584 -0.600 0.000 1.132 102 A CA -0.432 51.453 52.037 -0.254 0.000 0.811 102 A CB 0.736 19.695 19.000 -0.069 0.000 1.313 102 A HN 0.972 nan 8.150 nan 0.000 0.454 103 F N 0.333 120.325 119.950 0.070 0.000 2.551 103 F HA 0.510 5.037 4.527 0.000 0.000 0.316 103 F C 1.048 176.885 175.800 0.061 0.000 1.089 103 F CA -0.203 57.842 58.000 0.076 0.000 0.915 103 F CB 2.297 41.338 39.000 0.069 0.000 1.186 103 F HN 0.713 nan 8.300 nan 0.000 0.456 104 S N 0.393 116.223 115.700 0.217 0.000 2.626 104 S HA 0.196 4.666 4.470 0.001 0.000 0.257 104 S C -0.309 174.372 174.600 0.134 0.000 1.288 104 S CA -1.016 57.258 58.200 0.125 0.000 0.980 104 S CB 0.391 63.635 63.200 0.074 0.000 0.975 104 S HN 0.518 nan 8.310 nan 0.000 0.577 105 D N 1.570 122.019 120.400 0.082 0.000 2.515 105 D HA 0.095 4.735 4.640 0.001 0.000 0.232 105 D C 0.103 176.456 176.300 0.088 0.000 1.157 105 D CA 0.741 54.788 54.000 0.079 0.000 0.871 105 D CB 0.080 40.919 40.800 0.066 0.000 1.200 105 D HN 0.566 nan 8.370 nan 0.000 0.466 106 T N 1.686 116.299 114.554 0.098 0.000 2.928 106 T HA 0.154 4.504 4.350 0.001 0.000 0.305 106 T C 1.621 176.424 174.700 0.171 0.000 1.035 106 T CA -0.113 62.059 62.100 0.120 0.000 1.145 106 T CB 0.277 69.189 68.868 0.073 0.000 0.963 106 T HN 0.379 nan 8.240 nan 0.000 0.545 107 I N -0.887 119.824 120.570 0.236 0.000 4.181 107 I HA 0.595 4.765 4.170 0.001 0.000 0.331 107 I C -0.151 176.410 176.117 0.740 0.000 1.312 107 I CA -0.067 61.466 61.300 0.388 0.000 1.146 107 I CB 0.506 38.534 38.000 0.047 0.000 1.074 107 I HN 0.413 nan 8.210 nan 0.000 0.402 108 F N 0.364 120.474 119.950 0.267 0.000 2.770 108 F HA 0.666 5.193 4.527 0.001 0.000 0.313 108 F C -1.679 174.013 175.800 -0.181 0.000 1.154 108 F CA -0.834 57.218 58.000 0.086 0.000 0.923 108 F CB 1.914 41.033 39.000 0.200 0.000 1.301 108 F HN -0.355 nan 8.300 nan 0.000 0.449 109 V N 3.835 123.325 119.914 -0.706 0.000 2.638 109 V HA 0.778 4.899 4.120 0.001 0.000 0.306 109 V C -1.006 174.810 176.094 -0.463 0.000 1.052 109 V CA -0.643 61.356 62.300 -0.502 0.000 0.885 109 V CB 1.741 33.317 31.823 -0.411 0.000 0.999 109 V HN 0.783 nan 8.190 nan 0.000 0.424 110 V N 1.418 121.165 119.914 -0.278 0.000 3.102 110 V HA 1.098 5.218 4.120 0.001 0.000 0.312 110 V C 0.030 176.085 176.094 -0.066 0.000 1.135 110 V CA -0.493 61.745 62.300 -0.103 0.000 1.022 110 V CB 2.046 33.839 31.823 -0.050 0.000 1.056 110 V HN 1.017 nan 8.190 nan 0.000 0.436 111 G N 0.431 109.226 108.800 -0.008 0.000 2.495 111 G HA2 0.627 4.587 3.960 0.001 0.000 0.318 111 G HA3 0.627 4.587 3.960 0.001 0.000 0.318 111 G C -0.297 174.625 174.900 0.037 0.000 1.257 111 G CA -0.162 44.936 45.100 -0.003 0.000 0.962 111 G HN 1.319 nan 8.290 nan 0.000 0.483 112 T N -0.104 114.471 114.554 0.036 0.000 2.729 112 T HA 0.648 4.999 4.350 0.001 0.000 0.296 112 T C 0.378 175.173 174.700 0.158 0.000 0.928 112 T CA -0.532 61.609 62.100 0.070 0.000 1.045 112 T CB 1.335 70.233 68.868 0.049 0.000 0.902 112 T HN 0.578 nan 8.240 nan 0.000 0.500 113 R N 2.052 122.652 120.500 0.167 0.000 3.212 113 R HA 0.759 5.100 4.340 0.001 0.000 0.240 113 R C -0.858 175.493 176.300 0.086 0.000 1.470 113 R CA -1.153 55.081 56.100 0.222 0.000 1.041 113 R CB 1.134 31.508 30.300 0.124 0.000 1.494 113 R HN 0.456 nan 8.270 nan 0.000 0.502 114 L N 1.329 122.518 121.223 -0.055 0.000 2.362 114 L HA 0.508 4.848 4.340 0.001 0.000 0.271 114 L C -1.242 175.598 176.870 -0.050 0.000 1.002 114 L CA -0.987 53.765 54.840 -0.146 0.000 0.818 114 L CB 1.974 43.835 42.059 -0.330 0.000 1.298 114 L HN 0.245 nan 8.230 nan 0.000 0.420 115 L N 1.893 123.110 121.223 -0.011 0.000 2.317 115 L HA 0.790 5.131 4.340 0.001 0.000 0.281 115 L C -0.200 176.785 176.870 0.191 0.000 1.024 115 L CA 0.506 55.416 54.840 0.116 0.000 0.810 115 L CB 1.821 43.963 42.059 0.139 0.000 1.240 115 L HN 0.671 nan 8.230 nan 0.000 0.427 116 T N 2.360 117.092 114.554 0.297 0.000 2.769 116 T HA 0.339 4.690 4.350 0.001 0.000 0.306 116 T C -1.319 173.649 174.700 0.448 0.000 1.400 116 T CA -0.802 61.495 62.100 0.329 0.000 1.007 116 T CB 1.271 70.224 68.868 0.142 0.000 1.392 116 T HN 0.572 nan 8.240 nan 0.000 0.500 117 K N 2.178 122.777 120.400 0.331 0.000 2.447 117 K HA 0.215 4.535 4.320 0.001 0.000 0.281 117 K C 1.360 177.943 176.600 -0.029 0.000 1.031 117 K CA 0.242 56.520 56.287 -0.014 0.000 1.019 117 K CB 0.621 33.069 32.500 -0.088 0.000 0.918 117 K HN 0.573 nan 8.250 nan 0.000 0.476 118 K N 2.789 123.126 120.400 -0.105 0.000 2.063 118 K HA -0.120 4.200 4.320 0.001 0.000 0.208 118 K C 1.404 177.968 176.600 -0.059 0.000 1.048 118 K CA 1.792 58.046 56.287 -0.056 0.000 0.928 118 K CB -0.179 32.274 32.500 -0.078 0.000 0.713 118 K HN 0.854 nan 8.250 nan 0.000 0.442 119 G N -0.023 108.722 108.800 -0.092 0.000 2.744 119 G HA2 0.026 3.986 3.960 0.001 0.000 0.211 119 G HA3 0.026 3.986 3.960 0.001 0.000 0.211 119 G C 0.582 175.456 174.900 -0.044 0.000 1.143 119 G CA 0.412 45.470 45.100 -0.070 0.000 0.788 119 G HN 0.416 nan 8.290 nan 0.000 0.534 120 G N -0.413 108.367 108.800 -0.033 0.000 2.532 120 G HA2 0.395 4.355 3.960 0.001 0.000 0.291 120 G HA3 0.395 4.355 3.960 0.001 0.000 0.291 120 G C -0.081 174.819 174.900 -0.000 0.000 1.349 120 G CA -0.260 44.835 45.100 -0.009 0.000 1.038 120 G HN -0.001 nan 8.290 nan 0.000 0.518 121 D N -0.730 119.674 120.400 0.006 0.000 2.349 121 D HA 0.100 4.740 4.640 0.001 0.000 0.214 121 D C 0.563 176.866 176.300 0.006 0.000 1.063 121 D CA 0.078 54.081 54.000 0.006 0.000 0.847 121 D CB 0.357 41.161 40.800 0.007 0.000 0.933 121 D HN -0.005 nan 8.370 nan 0.000 0.513 122 I N 1.688 122.262 120.570 0.007 0.000 2.291 122 I HA 0.094 4.264 4.170 0.001 0.000 0.292 122 I C 1.218 177.328 176.117 -0.011 0.000 1.064 122 I CA -0.053 61.243 61.300 -0.007 0.000 1.269 122 I CB 1.204 39.197 38.000 -0.012 0.000 1.418 122 I HN -0.281 nan 8.210 nan 0.000 0.485 123 K N 2.851 123.245 120.400 -0.010 0.000 2.399 123 K HA 0.271 4.591 4.320 0.001 0.000 0.196 123 K C 0.298 176.895 176.600 -0.004 0.000 1.103 123 K CA 0.233 56.519 56.287 -0.002 0.000 0.986 123 K CB 1.161 33.667 32.500 0.010 0.000 0.952 123 K HN 0.518 nan 8.250 nan 0.000 0.541 124 D N -1.589 118.804 120.400 -0.011 0.000 2.677 124 D HA 0.207 4.847 4.640 0.001 0.000 0.298 124 D C 0.314 176.605 176.300 -0.014 0.000 1.250 124 D CA -0.581 53.437 54.000 0.030 0.000 0.888 124 D CB 0.787 41.653 40.800 0.109 0.000 1.397 124 D HN -0.259 nan 8.370 nan 0.000 0.461 125 F N 1.172 121.136 119.950 0.023 0.000 2.161 125 F HA -0.079 4.448 4.527 0.001 0.000 0.300 125 F C 2.419 178.234 175.800 0.025 0.000 1.089 125 F CA 1.573 59.589 58.000 0.025 0.000 1.282 125 F CB -0.342 38.671 39.000 0.021 0.000 1.010 125 F HN 0.428 nan 8.300 nan 0.000 0.485 126 A N -0.369 122.557 122.820 0.177 0.000 2.024 126 A HA -0.194 4.127 4.320 0.001 0.000 0.220 126 A C 1.819 179.443 177.584 0.066 0.000 1.164 126 A CA 1.906 54.007 52.037 0.107 0.000 0.643 126 A CB -0.699 18.348 19.000 0.079 0.000 0.806 126 A HN 0.294 nan 8.150 nan 0.000 0.451 127 D N -0.142 120.283 120.400 0.042 0.000 2.371 127 D HA -0.015 4.626 4.640 0.001 0.000 0.221 127 D C 1.476 177.785 176.300 0.015 0.000 0.986 127 D CA 0.522 54.535 54.000 0.020 0.000 0.899 127 D CB -0.081 40.721 40.800 0.004 0.000 0.902 127 D HN 0.498 nan 8.370 nan 0.000 0.530 128 L N 0.210 121.445 121.223 0.020 0.000 2.552 128 L HA 0.018 4.358 4.340 0.001 0.000 0.227 128 L C 1.169 178.062 176.870 0.039 0.000 1.146 128 L CA 0.134 54.987 54.840 0.022 0.000 0.858 128 L CB -0.204 41.871 42.059 0.028 0.000 0.969 128 L HN -0.229 nan 8.230 nan 0.000 0.451 129 K N 0.928 121.354 120.400 0.043 0.000 2.491 129 K HA 0.076 4.396 4.320 0.001 0.000 0.279 129 K C 1.172 177.790 176.600 0.031 0.000 1.026 129 K CA 0.884 57.195 56.287 0.040 0.000 1.070 129 K CB 0.219 32.741 32.500 0.037 0.000 0.887 129 K HN 0.248 nan 8.250 nan 0.000 0.481 130 G N 2.745 111.563 108.800 0.030 0.000 2.153 130 G HA2 -0.244 3.717 3.960 0.001 0.000 0.252 130 G HA3 -0.244 3.717 3.960 0.001 0.000 0.252 130 G C -0.251 174.663 174.900 0.023 0.000 0.994 130 G CA 0.268 45.382 45.100 0.024 0.000 0.698 130 G HN 0.474 nan 8.290 nan 0.000 0.521 131 K N -0.130 120.286 120.400 0.026 0.000 2.185 131 K HA 0.800 5.120 4.320 0.001 0.000 0.240 131 K C 0.304 176.919 176.600 0.025 0.000 0.983 131 K CA -0.140 56.161 56.287 0.023 0.000 0.873 131 K CB 1.735 34.248 32.500 0.022 0.000 1.118 131 K HN 0.621 nan 8.250 nan 0.000 0.441 132 A N 1.203 124.036 122.820 0.021 0.000 2.320 132 A HA 0.507 4.828 4.320 0.001 0.000 0.287 132 A C -0.453 177.147 177.584 0.026 0.000 1.181 132 A CA -0.480 51.569 52.037 0.020 0.000 0.831 132 A CB 0.210 19.217 19.000 0.011 0.000 1.102 132 A HN 0.315 nan 8.150 nan 0.000 0.513 133 V N 3.302 123.237 119.914 0.035 0.000 2.638 133 V HA 0.467 4.587 4.120 0.001 0.000 0.306 133 V C -0.195 175.935 176.094 0.061 0.000 1.052 133 V CA -0.699 61.633 62.300 0.054 0.000 0.885 133 V CB 1.508 33.372 31.823 0.069 0.000 0.999 133 V HN 0.767 nan 8.190 nan 0.000 0.424 134 V N 5.445 125.403 119.914 0.073 0.000 2.612 134 V HA 0.863 4.984 4.120 0.001 0.000 0.301 134 V C -0.649 175.558 176.094 0.189 0.000 1.046 134 V CA -0.080 62.247 62.300 0.046 0.000 0.946 134 V CB 1.999 33.763 31.823 -0.098 0.000 1.003 134 V HN 0.755 nan 8.190 nan 0.000 0.459 135 V N 4.556 124.559 119.914 0.147 0.000 3.147 135 V HA 0.579 4.700 4.120 0.001 0.000 0.306 135 V C -0.166 176.037 176.094 0.182 0.000 1.209 135 V CA -0.326 62.140 62.300 0.277 0.000 1.023 135 V CB 2.994 34.949 31.823 0.219 0.000 1.059 135 V HN 0.997 nan 8.190 nan 0.000 0.435 136 T N 3.232 117.957 114.554 0.285 0.000 2.832 136 T HA 0.265 4.615 4.350 0.001 0.000 0.296 136 T C 0.164 174.927 174.700 0.104 0.000 0.968 136 T CA 0.355 62.553 62.100 0.162 0.000 1.107 136 T CB 1.092 70.109 68.868 0.249 0.000 0.916 136 T HN 0.868 nan 8.240 nan 0.000 0.517 137 S N 2.145 117.867 115.700 0.036 0.000 2.546 137 S HA 0.373 4.843 4.470 0.001 0.000 0.290 137 S C 1.515 176.132 174.600 0.029 0.000 1.290 137 S CA 0.734 58.951 58.200 0.027 0.000 1.069 137 S CB -0.486 62.714 63.200 -0.000 0.000 0.846 137 S HN 1.268 nan 8.310 nan 0.000 0.495 138 G N 2.927 111.751 108.800 0.040 0.000 2.141 138 G HA2 -0.221 3.739 3.960 0.001 0.000 0.242 138 G HA3 -0.221 3.739 3.960 0.001 0.000 0.242 138 G C 0.171 175.106 174.900 0.058 0.000 0.982 138 G CA 0.407 45.531 45.100 0.040 0.000 0.662 138 G HN 1.399 nan 8.290 nan 0.000 0.527 139 T N -2.898 111.705 114.554 0.081 0.000 2.944 139 T HA 0.636 4.986 4.350 0.001 0.000 0.284 139 T C 1.786 176.535 174.700 0.082 0.000 1.010 139 T CA 0.845 63.005 62.100 0.100 0.000 1.025 139 T CB 1.440 70.404 68.868 0.159 0.000 1.079 139 T HN 0.840 nan 8.240 nan 0.000 0.516 140 T N -0.629 113.970 114.554 0.074 0.000 2.788 140 T HA -0.124 4.227 4.350 0.001 0.000 0.268 140 T C 2.093 176.830 174.700 0.061 0.000 1.044 140 T CA 1.459 63.592 62.100 0.056 0.000 1.139 140 T CB -0.969 67.925 68.868 0.042 0.000 0.867 140 T HN 0.498 nan 8.240 nan 0.000 0.454 141 S N 1.285 117.036 115.700 0.085 0.000 2.382 141 S HA -0.096 4.375 4.470 0.001 0.000 0.228 141 S C 2.043 176.705 174.600 0.104 0.000 1.027 141 S CA 1.326 59.584 58.200 0.098 0.000 0.991 141 S CB -0.393 62.880 63.200 0.122 0.000 0.823 141 S HN 0.754 nan 8.310 nan 0.000 0.469 142 E N 0.828 121.093 120.200 0.107 0.000 2.085 142 E HA -0.149 4.201 4.350 0.001 0.000 0.194 142 E C 1.925 178.566 176.600 0.069 0.000 0.994 142 E CA 1.341 57.797 56.400 0.094 0.000 0.801 142 E CB -0.073 29.679 29.700 0.086 0.000 0.743 142 E HN 0.280 nan 8.360 nan 0.000 0.453 143 V N 1.287 121.235 119.914 0.056 0.000 2.255 143 V HA -0.295 3.825 4.120 0.001 0.000 0.247 143 V C 2.516 178.629 176.094 0.032 0.000 1.051 143 V CA 1.806 64.130 62.300 0.039 0.000 1.018 143 V CB -0.520 31.322 31.823 0.032 0.000 0.641 143 V HN 0.337 nan 8.190 nan 0.000 0.445 144 L N -0.976 120.264 121.223 0.029 0.000 2.046 144 L HA -0.200 4.140 4.340 0.001 0.000 0.208 144 L C 2.423 179.307 176.870 0.023 0.000 1.077 144 L CA 1.343 56.188 54.840 0.008 0.000 0.747 144 L CB -0.574 41.477 42.059 -0.013 0.000 0.896 144 L HN 0.327 nan 8.230 nan 0.000 0.432 145 L N -0.219 121.043 121.223 0.064 0.000 2.056 145 L HA -0.147 4.194 4.340 0.001 0.000 0.207 145 L C 2.296 179.210 176.870 0.072 0.000 1.078 145 L CA 1.675 56.574 54.840 0.098 0.000 0.749 145 L CB -0.705 41.437 42.059 0.138 0.000 0.901 145 L HN 0.240 nan 8.230 nan 0.000 0.433 146 N N -0.093 118.642 118.700 0.058 0.000 2.166 146 N HA -0.236 4.504 4.740 0.001 0.000 0.186 146 N C 1.841 177.371 175.510 0.034 0.000 1.019 146 N CA 1.370 54.447 53.050 0.045 0.000 0.856 146 N CB -0.076 38.435 38.487 0.039 0.000 0.993 146 N HN 0.331 nan 8.380 nan 0.000 0.426 147 K N 1.384 121.799 120.400 0.025 0.000 2.057 147 K HA 0.029 4.350 4.320 0.001 0.000 0.206 147 K C 2.125 178.732 176.600 0.013 0.000 1.050 147 K CA 0.611 56.906 56.287 0.014 0.000 0.935 147 K CB -0.219 32.283 32.500 0.004 0.000 0.715 147 K HN 0.046 nan 8.250 nan 0.000 0.439 148 L N 0.858 122.090 121.223 0.015 0.000 2.012 148 L HA -0.245 4.095 4.340 0.001 0.000 0.210 148 L C 2.310 179.202 176.870 0.036 0.000 1.073 148 L CA 1.472 56.323 54.840 0.019 0.000 0.748 148 L CB -0.649 41.431 42.059 0.035 0.000 0.891 148 L HN 0.350 nan 8.230 nan 0.000 0.431 149 N N -0.021 118.707 118.700 0.047 0.000 2.069 149 N HA -0.264 4.476 4.740 0.001 0.000 0.191 149 N C 1.768 177.297 175.510 0.033 0.000 1.031 149 N CA 1.824 54.902 53.050 0.046 0.000 0.852 149 N CB -0.019 38.496 38.487 0.048 0.000 1.018 149 N HN 0.435 nan 8.380 nan 0.000 0.423 150 E N 0.316 120.532 120.200 0.026 0.000 2.028 150 E HA -0.123 4.228 4.350 0.001 0.000 0.190 150 E C 1.430 178.040 176.600 0.016 0.000 0.984 150 E CA 0.920 57.332 56.400 0.020 0.000 0.800 150 E CB -0.137 29.573 29.700 0.017 0.000 0.758 150 E HN 0.430 nan 8.360 nan 0.000 0.448 151 E N -0.307 119.901 120.200 0.013 0.000 2.152 151 E HA -0.106 4.245 4.350 0.001 0.000 0.192 151 E C 1.791 178.397 176.600 0.010 0.000 0.983 151 E CA 0.587 56.992 56.400 0.008 0.000 0.818 151 E CB 0.226 29.927 29.700 0.002 0.000 0.758 151 E HN 0.254 nan 8.360 nan 0.000 0.467 152 Q N 0.239 120.048 119.800 0.015 0.000 2.319 152 Q HA 0.090 4.430 4.340 0.001 0.000 0.202 152 Q C -0.386 175.629 176.000 0.024 0.000 0.896 152 Q CA 0.063 55.878 55.803 0.019 0.000 0.942 152 Q CB 0.476 29.228 28.738 0.024 0.000 1.083 152 Q HN 0.157 nan 8.270 nan 0.000 0.510 153 K N 0.437 120.851 120.400 0.023 0.000 3.257 153 K HA -0.203 4.118 4.320 0.001 0.000 0.270 153 K C 0.514 177.131 176.600 0.028 0.000 0.984 153 K CA 0.498 56.799 56.287 0.023 0.000 0.739 153 K CB -1.516 30.995 32.500 0.018 0.000 1.351 153 K HN 0.292 nan 8.250 nan 0.000 0.463 154 M N -0.175 119.447 119.600 0.035 0.000 2.514 154 M HA -0.033 4.448 4.480 0.001 0.000 0.258 154 M C 0.698 177.020 176.300 0.037 0.000 1.119 154 M CA 0.438 55.764 55.300 0.042 0.000 1.111 154 M CB -0.114 32.522 32.600 0.059 0.000 1.390 154 M HN 0.422 nan 8.290 nan 0.000 0.475 155 N N 1.448 120.168 118.700 0.033 0.000 2.735 155 N HA -0.158 4.583 4.740 0.001 0.000 0.248 155 N C -0.775 174.754 175.510 0.031 0.000 1.083 155 N CA 0.666 53.733 53.050 0.029 0.000 0.703 155 N CB -0.953 37.548 38.487 0.024 0.000 1.005 155 N HN 0.366 nan 8.380 nan 0.000 0.550 156 M N 0.095 119.718 119.600 0.039 0.000 2.243 156 M HA 0.086 4.566 4.480 0.001 0.000 0.341 156 M C 1.022 177.343 176.300 0.035 0.000 1.130 156 M CA 0.076 55.401 55.300 0.041 0.000 1.162 156 M CB 0.826 33.460 32.600 0.056 0.000 1.497 156 M HN 0.098 nan 8.290 nan 0.000 0.456 157 R N 3.389 123.907 120.500 0.031 0.000 2.204 157 R HA 0.452 4.792 4.340 0.001 0.000 0.341 157 R C -1.293 175.025 176.300 0.029 0.000 1.035 157 R CA -0.241 55.874 56.100 0.025 0.000 0.887 157 R CB 0.201 30.512 30.300 0.018 0.000 1.114 157 R HN 0.688 nan 8.270 nan 0.000 0.473 158 I N 6.634 127.223 120.570 0.033 0.000 2.325 158 I HA 0.207 4.378 4.170 0.001 0.000 0.291 158 I C 0.098 176.231 176.117 0.027 0.000 1.019 158 I CA -0.469 60.855 61.300 0.040 0.000 1.302 158 I CB 1.287 39.318 38.000 0.051 0.000 1.401 158 I HN 0.495 nan 8.210 nan 0.000 0.485 159 I N 5.700 126.283 120.570 0.021 0.000 2.315 159 I HA 0.186 4.356 4.170 0.001 0.000 0.291 159 I C 0.081 176.200 176.117 0.003 0.000 1.006 159 I CA 0.023 61.323 61.300 0.001 0.000 1.265 159 I CB 1.133 39.120 38.000 -0.020 0.000 1.387 159 I HN 0.488 nan 8.210 nan 0.000 0.475 160 S N 5.617 121.318 115.700 0.000 0.000 2.461 160 S HA 0.659 5.130 4.470 0.001 0.000 0.322 160 S C 0.031 174.619 174.600 -0.020 0.000 1.063 160 S CA -0.604 57.599 58.200 0.006 0.000 1.120 160 S CB 1.229 64.438 63.200 0.015 0.000 0.968 160 S HN 0.706 nan 8.310 nan 0.000 0.467 161 A N 2.915 125.711 122.820 -0.040 0.000 2.294 161 A HA 0.539 4.859 4.320 0.001 0.000 0.330 161 A C 1.127 178.671 177.584 -0.067 0.000 1.133 161 A CA -0.852 51.142 52.037 -0.071 0.000 0.836 161 A CB 0.645 19.568 19.000 -0.129 0.000 1.190 161 A HN 0.844 nan 8.150 nan 0.000 0.492 162 K N -0.257 120.099 120.400 -0.074 0.000 2.228 162 K HA 0.057 4.378 4.320 0.001 0.000 0.202 162 K C -0.324 176.203 176.600 -0.120 0.000 1.051 162 K CA 1.148 57.389 56.287 -0.076 0.000 0.960 162 K CB 0.089 32.552 32.500 -0.061 0.000 0.743 162 K HN 0.553 nan 8.250 nan 0.000 0.458 163 D N -1.597 118.716 120.400 -0.144 0.000 2.665 163 D HA 0.165 4.805 4.640 0.001 0.000 0.287 163 D C 0.333 176.525 176.300 -0.180 0.000 1.266 163 D CA -0.647 53.206 54.000 -0.244 0.000 0.830 163 D CB 0.940 41.629 40.800 -0.186 0.000 1.356 163 D HN -0.047 nan 8.370 nan 0.000 0.437 164 H N 0.523 119.619 119.070 0.043 0.000 2.387 164 H HA 0.021 4.577 4.556 0.000 0.000 0.299 164 H C 1.717 177.068 175.328 0.039 0.000 1.090 164 H CA 1.590 57.710 56.048 0.120 0.000 1.332 164 H CB -0.254 29.638 29.762 0.217 0.000 1.386 164 H HN 0.471 nan 8.280 nan 0.000 0.516 165 G N 0.766 109.640 108.800 0.124 0.000 2.408 165 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 165 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 165 G C 1.175 176.091 174.900 0.027 0.000 1.150 165 G CA 0.941 46.101 45.100 0.101 0.000 0.776 165 G HN 0.376 nan 8.290 nan 0.000 0.542 166 D N 0.618 120.993 120.400 -0.043 0.000 2.117 166 D HA -0.045 4.595 4.640 0.001 0.000 0.197 166 D C 2.786 178.964 176.300 -0.204 0.000 0.987 166 D CA 1.303 55.245 54.000 -0.096 0.000 0.829 166 D CB -0.048 40.698 40.800 -0.090 0.000 0.961 166 D HN 0.249 nan 8.370 nan 0.000 0.460 167 S N -0.004 115.500 115.700 -0.327 0.000 2.353 167 S HA -0.177 4.293 4.470 0.001 0.000 0.222 167 S C 1.678 175.830 174.600 -0.747 0.000 1.035 167 S CA 0.699 58.488 58.200 -0.684 0.000 1.025 167 S CB -0.474 61.967 63.200 -1.266 0.000 0.902 167 S HN 0.302 nan 8.310 nan 0.000 0.440 168 F N 2.593 122.149 119.950 -0.655 0.000 2.126 168 F HA -0.101 4.426 4.527 0.000 0.000 0.299 168 F C 2.254 177.871 175.800 -0.305 0.000 1.096 168 F CA 1.419 59.197 58.000 -0.371 0.000 1.255 168 F CB -0.232 38.679 39.000 -0.148 0.000 0.997 168 F HN 0.006 nan 8.300 nan 0.000 0.479 169 R N -0.556 119.730 120.500 -0.358 0.000 2.148 169 R HA -0.095 4.245 4.340 0.001 0.000 0.227 169 R C 2.045 178.133 176.300 -0.353 0.000 1.103 169 R CA 1.566 57.454 56.100 -0.353 0.000 0.983 169 R CB -0.728 29.510 30.300 -0.104 0.000 0.874 169 R HN 0.291 nan 8.270 nan 0.000 0.451 170 T N 1.777 116.135 114.554 -0.326 0.000 2.684 170 T HA -0.162 4.188 4.350 0.001 0.000 0.267 170 T C 1.705 176.241 174.700 -0.274 0.000 1.036 170 T CA 1.227 63.175 62.100 -0.253 0.000 1.148 170 T CB -0.220 68.513 68.868 -0.227 0.000 0.863 170 T HN 0.111 nan 8.240 nan 0.000 0.436 171 L N 1.333 122.313 121.223 -0.404 0.000 1.994 171 L HA -0.035 4.305 4.340 0.001 0.000 0.208 171 L C 2.463 179.089 176.870 -0.407 0.000 1.071 171 L CA 1.998 56.606 54.840 -0.387 0.000 0.745 171 L CB -0.698 41.059 42.059 -0.503 0.000 0.892 171 L HN 0.276 nan 8.230 nan 0.000 0.431 172 E N -0.787 118.974 120.200 -0.732 0.000 2.110 172 E HA -0.204 4.146 4.350 0.001 0.000 0.193 172 E C 1.845 178.407 176.600 -0.065 0.000 0.988 172 E CA 1.236 57.382 56.400 -0.423 0.000 0.804 172 E CB -0.117 29.205 29.700 -0.630 0.000 0.745 172 E HN 0.695 nan 8.360 nan 0.000 0.458 173 S N -1.270 114.353 115.700 -0.128 0.000 2.631 173 S HA 0.205 4.676 4.470 0.001 0.000 0.217 173 S C 1.321 175.906 174.600 -0.024 0.000 0.958 173 S CA 0.372 58.542 58.200 -0.049 0.000 0.920 173 S CB 0.518 63.678 63.200 -0.066 0.000 0.776 173 S HN 0.466 nan 8.310 nan 0.000 0.517 174 G N 1.694 110.486 108.800 -0.015 0.000 2.143 174 G HA2 -0.276 3.684 3.960 0.001 0.000 0.249 174 G HA3 -0.276 3.684 3.960 0.001 0.000 0.249 174 G C 0.762 175.655 174.900 -0.012 0.000 0.981 174 G CA 0.234 45.340 45.100 0.009 0.000 0.665 174 G HN 0.547 nan 8.290 nan 0.000 0.528 175 R N -0.066 120.409 120.500 -0.040 0.000 2.297 175 R HA 0.543 4.884 4.340 0.001 0.000 0.197 175 R C 1.074 177.352 176.300 -0.036 0.000 0.943 175 R CA 1.065 57.140 56.100 -0.041 0.000 1.038 175 R CB 0.337 30.602 30.300 -0.059 0.000 0.957 175 R HN 0.809 nan 8.270 nan 0.000 0.484 176 A N -0.706 122.093 122.820 -0.035 0.000 2.606 176 A HA 0.310 4.631 4.320 0.001 0.000 0.293 176 A C -0.111 177.481 177.584 0.013 0.000 1.082 176 A CA -0.679 51.348 52.037 -0.015 0.000 0.685 176 A CB 1.590 20.573 19.000 -0.030 0.000 1.284 176 A HN -0.067 nan 8.150 nan 0.000 0.408 177 V N -0.123 119.811 119.914 0.033 0.000 3.354 177 V HA 0.533 4.653 4.120 0.001 0.000 0.258 177 V C 0.656 176.797 176.094 0.078 0.000 1.159 177 V CA 1.874 64.209 62.300 0.059 0.000 1.125 177 V CB -0.084 31.764 31.823 0.043 0.000 0.774 177 V HN 1.811 nan 8.190 nan 0.000 0.464 178 A N -0.543 122.317 122.820 0.066 0.000 2.604 178 A HA 0.642 4.963 4.320 0.001 0.000 0.295 178 A C -1.830 175.842 177.584 0.146 0.000 1.067 178 A CA -0.430 51.658 52.037 0.085 0.000 0.683 178 A CB 1.417 20.422 19.000 0.009 0.000 1.281 178 A HN 0.174 nan 8.150 nan 0.000 0.407 179 F N 2.286 122.226 119.950 -0.017 0.000 2.427 179 F HA 0.647 5.175 4.527 0.001 0.000 0.348 179 F C -0.332 175.485 175.800 0.028 0.000 1.125 179 F CA -1.569 56.434 58.000 0.005 0.000 0.989 179 F CB 1.488 40.492 39.000 0.006 0.000 1.165 179 F HN 0.643 nan 8.300 nan 0.000 0.442 180 M N 8.414 128.131 119.600 0.195 0.000 2.144 180 M HA 0.538 5.018 4.480 0.001 0.000 0.356 180 M C -1.517 174.705 176.300 -0.131 0.000 1.217 180 M CA -0.115 55.205 55.300 0.033 0.000 1.087 180 M CB 0.756 33.473 32.600 0.195 0.000 1.609 180 M HN 0.827 nan 8.290 nan 0.000 0.467 181 M N 3.479 122.919 119.600 -0.267 0.000 2.895 181 M HA 0.336 4.816 4.480 0.001 0.000 0.271 181 M C -1.810 174.411 176.300 -0.132 0.000 1.174 181 M CA -0.541 54.605 55.300 -0.256 0.000 0.816 181 M CB 1.576 33.815 32.600 -0.601 0.000 1.647 181 M HN 0.598 nan 8.290 nan 0.000 0.506 182 D N 2.238 122.605 120.400 -0.055 0.000 2.658 182 D HA -0.001 4.639 4.640 0.001 0.000 0.230 182 D C 0.580 176.904 176.300 0.040 0.000 1.118 182 D CA 0.918 54.938 54.000 0.033 0.000 0.848 182 D CB 0.476 41.343 40.800 0.112 0.000 1.160 182 D HN 0.615 nan 8.370 nan 0.000 0.497 183 D N 2.194 122.660 120.400 0.109 0.000 2.133 183 D HA -0.245 4.396 4.640 0.001 0.000 0.195 183 D C 1.649 178.132 176.300 0.304 0.000 0.997 183 D CA 1.721 55.824 54.000 0.172 0.000 0.840 183 D CB -0.569 40.338 40.800 0.178 0.000 0.947 183 D HN 0.370 nan 8.370 nan 0.000 0.452 184 A N 0.666 123.744 122.820 0.429 0.000 1.902 184 A HA -0.061 4.259 4.320 0.001 0.000 0.217 184 A C 2.591 180.305 177.584 0.218 0.000 1.181 184 A CA 1.369 53.684 52.037 0.463 0.000 0.623 184 A CB -0.918 18.532 19.000 0.750 0.000 0.818 184 A HN 0.314 nan 8.150 nan 0.000 0.443 185 L N -0.657 120.681 121.223 0.192 0.000 2.093 185 L HA -0.164 4.176 4.340 0.001 0.000 0.208 185 L C 2.529 179.359 176.870 -0.067 0.000 1.085 185 L CA 0.877 55.731 54.840 0.023 0.000 0.755 185 L CB -0.572 41.387 42.059 -0.167 0.000 0.904 185 L HN 0.379 nan 8.230 nan 0.000 0.435 186 L N -0.236 120.932 121.223 -0.091 0.000 2.012 186 L HA -0.222 4.118 4.340 0.001 0.000 0.210 186 L C 2.913 179.757 176.870 -0.043 0.000 1.073 186 L CA 1.310 56.088 54.840 -0.104 0.000 0.748 186 L CB -0.809 41.181 42.059 -0.115 0.000 0.891 186 L HN 0.253 nan 8.230 nan 0.000 0.431 187 A N 0.318 123.144 122.820 0.011 0.000 1.933 187 A HA -0.121 4.199 4.320 0.001 0.000 0.218 187 A C 2.408 179.889 177.584 -0.171 0.000 1.175 187 A CA 1.723 53.745 52.037 -0.024 0.000 0.628 187 A CB -1.215 17.796 19.000 0.018 0.000 0.814 187 A HN 0.455 nan 8.150 nan 0.000 0.444 188 G N -0.544 108.123 108.800 -0.222 0.000 2.418 188 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 188 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 188 G C 1.388 176.115 174.900 -0.289 0.000 1.158 188 G CA 0.956 45.873 45.100 -0.305 0.000 0.771 188 G HN 0.469 nan 8.290 nan 0.000 0.545 189 E N 0.283 120.338 120.200 -0.242 0.000 2.106 189 E HA -0.091 4.259 4.350 0.001 0.000 0.192 189 E C 2.408 178.600 176.600 -0.679 0.000 0.984 189 E CA 0.524 56.699 56.400 -0.376 0.000 0.806 189 E CB -0.303 29.277 29.700 -0.200 0.000 0.750 189 E HN 0.498 nan 8.360 nan 0.000 0.458 190 R N 0.860 121.061 120.500 -0.498 0.000 2.105 190 R HA -0.100 4.241 4.340 0.001 0.000 0.239 190 R C 2.068 178.226 176.300 -0.237 0.000 1.135 190 R CA 1.378 57.248 56.100 -0.383 0.000 0.967 190 R CB -0.180 30.076 30.300 -0.075 0.000 0.861 190 R HN 0.110 nan 8.270 nan 0.000 0.442 191 A N 0.603 123.296 122.820 -0.212 0.000 2.178 191 A HA -0.102 4.218 4.320 0.001 0.000 0.218 191 A C 1.514 179.015 177.584 -0.138 0.000 1.157 191 A CA 1.203 53.150 52.037 -0.149 0.000 0.689 191 A CB -0.084 18.810 19.000 -0.177 0.000 0.787 191 A HN 0.358 nan 8.150 nan 0.000 0.465 192 K N -0.578 119.701 120.400 -0.201 0.000 2.358 192 K HA 0.376 4.696 4.320 0.001 0.000 0.197 192 K C 0.678 177.223 176.600 -0.091 0.000 1.025 192 K CA 0.258 56.466 56.287 -0.132 0.000 1.104 192 K CB 0.380 32.797 32.500 -0.139 0.000 0.855 192 K HN 0.405 nan 8.250 nan 0.000 0.531 193 A N 1.638 124.375 122.820 -0.138 0.000 2.386 193 A HA 0.058 4.378 4.320 0.001 0.000 0.246 193 A C 0.804 178.497 177.584 0.181 0.000 1.089 193 A CA -0.019 52.052 52.037 0.056 0.000 0.790 193 A CB 0.406 19.485 19.000 0.132 0.000 1.042 193 A HN 0.149 nan 8.150 nan 0.000 0.497 194 K N -0.075 120.489 120.400 0.274 0.000 2.097 194 K HA -0.090 4.230 4.320 0.001 0.000 0.206 194 K C -0.034 176.680 176.600 0.190 0.000 1.049 194 K CA 1.502 57.910 56.287 0.202 0.000 0.933 194 K CB -0.102 32.517 32.500 0.199 0.000 0.717 194 K HN 0.548 nan 8.250 nan 0.000 0.442 195 K N 0.482 121.046 120.400 0.274 0.000 2.687 195 K HA 0.152 4.472 4.320 0.001 0.000 0.197 195 K C -2.295 174.459 176.600 0.257 0.000 1.049 195 K CA -1.390 55.011 56.287 0.189 0.000 1.030 195 K CB 1.809 34.371 32.500 0.103 0.000 1.261 195 K HN -0.138 nan 8.250 nan 0.000 0.565 196 P HA -0.245 nan 4.420 nan 0.000 0.216 196 P C 0.490 177.924 177.300 0.224 0.000 1.150 196 P CA 1.420 64.679 63.100 0.266 0.000 0.843 196 P CB 0.198 31.972 31.700 0.123 0.000 0.787 197 D N -1.035 119.419 120.400 0.090 0.000 2.309 197 D HA -0.164 4.476 4.640 0.001 0.000 0.212 197 D C 1.459 177.707 176.300 -0.086 0.000 0.968 197 D CA 0.629 54.641 54.000 0.021 0.000 0.882 197 D CB -1.156 39.645 40.800 0.001 0.000 0.918 197 D HN 0.104 nan 8.370 nan 0.000 0.503 198 N N -0.476 118.072 118.700 -0.254 0.000 2.515 198 N HA -0.043 4.697 4.740 0.001 0.000 0.185 198 N C -0.822 174.210 175.510 -0.798 0.000 1.109 198 N CA 0.258 52.927 53.050 -0.635 0.000 0.903 198 N CB 0.089 37.956 38.487 -1.033 0.000 0.969 198 N HN 0.266 nan 8.380 nan 0.000 0.450 199 W N 0.052 121.411 121.300 0.098 0.000 2.702 199 W HA 0.424 5.083 4.660 -0.001 0.000 0.331 199 W C -0.705 175.867 176.519 0.088 0.000 1.049 199 W CA -0.987 56.429 57.345 0.118 0.000 1.230 199 W CB 1.141 30.721 29.460 0.199 0.000 1.408 199 W HN -0.238 nan 8.180 nan 0.000 0.492 200 D N 2.048 122.624 120.400 0.293 0.000 2.350 200 D HA 0.485 5.126 4.640 0.001 0.000 0.245 200 D C -0.649 175.754 176.300 0.172 0.000 1.036 200 D CA -0.555 53.554 54.000 0.182 0.000 0.848 200 D CB 1.859 42.722 40.800 0.105 0.000 1.307 200 D HN 0.178 nan 8.370 nan 0.000 0.469 201 I N 2.344 122.993 120.570 0.131 0.000 2.325 201 I HA 0.309 4.479 4.170 0.001 0.000 0.291 201 I C 0.175 176.329 176.117 0.062 0.000 1.019 201 I CA -0.683 60.674 61.300 0.094 0.000 1.302 201 I CB 0.791 38.854 38.000 0.106 0.000 1.401 201 I HN 0.079 nan 8.210 nan 0.000 0.485 202 V N 2.886 122.820 119.914 0.033 0.000 3.141 202 V HA 1.083 5.203 4.120 0.001 0.000 0.312 202 V C -0.036 176.066 176.094 0.013 0.000 1.157 202 V CA -0.412 61.898 62.300 0.017 0.000 1.041 202 V CB 1.446 33.270 31.823 0.000 0.000 1.071 202 V HN 1.065 nan 8.190 nan 0.000 0.441 203 G N 1.115 109.946 108.800 0.052 0.000 2.675 203 G HA2 0.012 3.973 3.960 0.001 0.000 0.686 203 G HA3 0.012 3.973 3.960 0.001 0.000 0.686 203 G C -0.906 174.131 174.900 0.229 0.000 1.215 203 G CA -0.668 44.525 45.100 0.156 0.000 0.777 203 G HN 0.976 nan 8.290 nan 0.000 0.638 204 K N 1.321 121.878 120.400 0.262 0.000 2.350 204 K HA 0.354 4.675 4.320 0.001 0.000 0.279 204 K C -2.136 174.537 176.600 0.122 0.000 1.027 204 K CA -1.474 54.896 56.287 0.139 0.000 0.969 204 K CB 0.831 33.373 32.500 0.070 0.000 0.954 204 K HN 0.287 nan 8.250 nan 0.000 0.474 205 P HA 0.056 nan 4.420 nan 0.000 0.268 205 P C 0.381 177.618 177.300 -0.105 0.000 1.204 205 P CA -0.014 63.093 63.100 0.010 0.000 0.768 205 P CB 0.581 32.279 31.700 -0.005 0.000 0.842 206 Q N 0.447 120.138 119.800 -0.182 0.000 2.424 206 Q HA 0.089 4.430 4.340 0.001 0.000 0.204 206 Q C 0.477 176.393 176.000 -0.140 0.000 0.933 206 Q CA 0.769 56.413 55.803 -0.264 0.000 0.929 206 Q CB 0.097 28.592 28.738 -0.405 0.000 1.037 206 Q HN 0.649 nan 8.270 nan 0.000 0.511 207 S N -1.216 114.432 115.700 -0.087 0.000 2.587 207 S HA 0.438 4.908 4.470 0.001 0.000 0.269 207 S C -1.252 173.318 174.600 -0.051 0.000 1.154 207 S CA -0.998 57.165 58.200 -0.062 0.000 0.824 207 S CB 2.279 65.452 63.200 -0.045 0.000 1.118 207 S HN 0.046 nan 8.310 nan 0.000 0.462 208 Q N 0.291 120.058 119.800 -0.055 0.000 2.325 208 Q HA 0.525 4.866 4.340 0.001 0.000 0.270 208 Q C -1.470 174.492 176.000 -0.063 0.000 1.020 208 Q CA -0.292 55.471 55.803 -0.066 0.000 0.785 208 Q CB 1.376 30.066 28.738 -0.080 0.000 1.259 208 Q HN 0.776 nan 8.270 nan 0.000 0.452 209 E N 1.544 121.705 120.200 -0.064 0.000 2.293 209 E HA 0.607 4.958 4.350 0.001 0.000 0.270 209 E C -1.516 175.046 176.600 -0.064 0.000 0.879 209 E CA -0.883 55.493 56.400 -0.040 0.000 0.756 209 E CB 2.102 31.812 29.700 0.018 0.000 1.208 209 E HN 0.649 nan 8.360 nan 0.000 0.428 210 A N 2.683 125.481 122.820 -0.038 0.000 2.274 210 A HA 0.459 4.780 4.320 0.001 0.000 0.309 210 A C -1.117 176.553 177.584 0.143 0.000 1.226 210 A CA -0.477 51.551 52.037 -0.015 0.000 0.853 210 A CB 0.235 19.214 19.000 -0.035 0.000 1.146 210 A HN 0.426 nan 8.150 nan 0.000 0.518 211 Y N 1.124 121.438 120.300 0.025 0.000 2.304 211 Y HA 0.532 5.082 4.550 0.001 0.000 0.328 211 Y C 0.984 176.934 175.900 0.083 0.000 1.123 211 Y CA -0.744 57.385 58.100 0.048 0.000 1.218 211 Y CB 1.326 39.847 38.460 0.103 0.000 1.207 211 Y HN 0.779 nan 8.280 nan 0.000 0.495 212 G N 1.175 110.134 108.800 0.264 0.000 2.574 212 G HA2 0.460 4.421 3.960 0.001 0.000 0.299 212 G HA3 0.460 4.421 3.960 0.001 0.000 0.299 212 G C -1.307 173.786 174.900 0.321 0.000 1.298 212 G CA -0.674 44.602 45.100 0.293 0.000 0.952 212 G HN 0.754 nan 8.290 nan 0.000 0.477 213 c N 0.832 119.576 118.600 0.240 0.000 2.662 213 c HA 0.493 5.064 4.570 0.001 0.000 0.420 213 c C 0.737 174.981 174.090 0.257 0.000 1.314 213 c CA -0.169 56.313 56.329 0.255 0.000 1.963 213 c CB -0.096 42.557 42.510 0.239 0.000 2.686 213 c HN 0.713 nan 8.230 nan 0.000 0.609 214 M N 4.482 124.208 119.600 0.211 0.000 2.404 214 M HA 0.781 5.262 4.480 0.001 0.000 0.338 214 M C -0.777 175.584 176.300 0.101 0.000 1.150 214 M CA -0.388 54.890 55.300 -0.036 0.000 1.016 214 M CB 0.884 33.463 32.600 -0.035 0.000 1.672 214 M HN 0.827 nan 8.290 nan 0.000 0.448 215 L N 0.885 122.077 121.223 -0.051 0.000 2.502 215 L HA 0.700 5.040 4.340 0.001 0.000 0.253 215 L C -1.049 175.763 176.870 -0.096 0.000 1.070 215 L CA -1.347 53.521 54.840 0.046 0.000 0.871 215 L CB 1.741 43.929 42.059 0.216 0.000 1.487 215 L HN 0.625 nan 8.230 nan 0.000 0.408 216 R N 1.124 121.571 120.500 -0.089 0.000 2.694 216 R HA 0.233 4.574 4.340 0.001 0.000 0.268 216 R C -0.396 175.860 176.300 -0.072 0.000 1.061 216 R CA -0.413 55.619 56.100 -0.113 0.000 1.133 216 R CB 0.576 30.801 30.300 -0.126 0.000 1.020 216 R HN 0.685 nan 8.270 nan 0.000 0.475 217 K N 1.429 121.786 120.400 -0.072 0.000 2.180 217 K HA -0.001 4.320 4.320 0.001 0.000 0.251 217 K C -0.519 176.068 176.600 -0.021 0.000 1.014 217 K CA -0.529 55.735 56.287 -0.039 0.000 0.913 217 K CB 0.553 33.036 32.500 -0.027 0.000 1.008 217 K HN 0.529 nan 8.250 nan 0.000 0.490 218 D N 0.259 120.657 120.400 -0.003 0.000 2.800 218 D HA -0.139 4.502 4.640 0.001 0.000 0.232 218 D C -0.955 175.349 176.300 0.007 0.000 1.137 218 D CA 1.276 55.278 54.000 0.003 0.000 0.718 218 D CB -0.938 39.860 40.800 -0.004 0.000 1.084 218 D HN 0.745 nan 8.370 nan 0.000 0.432 219 D N -0.409 120.004 120.400 0.020 0.000 2.443 219 D HA 0.167 4.807 4.640 0.001 0.000 0.281 219 D C -1.411 174.930 176.300 0.069 0.000 1.210 219 D CA -1.575 52.451 54.000 0.043 0.000 0.875 219 D CB 1.138 41.965 40.800 0.045 0.000 1.125 219 D HN -0.027 nan 8.370 nan 0.000 0.503 220 P HA -0.141 nan 4.420 nan 0.000 0.217 220 P C 1.235 178.564 177.300 0.047 0.000 1.150 220 P CA 0.884 64.009 63.100 0.042 0.000 0.832 220 P CB 0.684 32.401 31.700 0.028 0.000 0.787 221 Q N -1.024 118.814 119.800 0.063 0.000 2.079 221 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 221 Q C 2.089 178.138 176.000 0.081 0.000 0.974 221 Q CA 1.125 56.965 55.803 0.062 0.000 0.840 221 Q CB -1.435 27.346 28.738 0.072 0.000 0.898 221 Q HN 0.272 nan 8.270 nan 0.000 0.430 222 F N 1.513 121.450 119.950 -0.022 0.000 2.186 222 F HA -0.105 4.422 4.527 0.000 0.000 0.299 222 F C 2.234 178.006 175.800 -0.046 0.000 1.090 222 F CA 1.328 59.307 58.000 -0.036 0.000 1.307 222 F CB 0.010 38.992 39.000 -0.030 0.000 1.019 222 F HN 0.016 nan 8.300 nan 0.000 0.489 223 K N 0.623 121.047 120.400 0.040 0.000 2.097 223 K HA -0.260 4.060 4.320 0.001 0.000 0.206 223 K C 2.318 178.864 176.600 -0.090 0.000 1.049 223 K CA 1.742 58.010 56.287 -0.031 0.000 0.933 223 K CB -0.250 32.265 32.500 0.025 0.000 0.717 223 K HN 0.240 nan 8.250 nan 0.000 0.442 224 K N 0.887 121.248 120.400 -0.066 0.000 2.057 224 K HA -0.141 4.180 4.320 0.001 0.000 0.206 224 K C 2.235 178.763 176.600 -0.119 0.000 1.050 224 K CA 1.201 57.449 56.287 -0.065 0.000 0.935 224 K CB -0.171 32.310 32.500 -0.032 0.000 0.715 224 K HN 0.261 nan 8.250 nan 0.000 0.439 225 L N 0.811 121.918 121.223 -0.193 0.000 2.012 225 L HA -0.209 4.132 4.340 0.001 0.000 0.210 225 L C 2.384 179.076 176.870 -0.297 0.000 1.073 225 L CA 1.537 56.225 54.840 -0.254 0.000 0.748 225 L CB -0.152 41.694 42.059 -0.356 0.000 0.891 225 L HN 0.310 nan 8.230 nan 0.000 0.431 226 M N -0.592 118.763 119.600 -0.408 0.000 2.099 226 M HA -0.209 4.272 4.480 0.001 0.000 0.262 226 M C 1.798 178.011 176.300 -0.146 0.000 1.067 226 M CA 1.795 56.894 55.300 -0.334 0.000 1.124 226 M CB -0.529 31.851 32.600 -0.366 0.000 1.353 226 M HN 0.228 nan 8.290 nan 0.000 0.410 227 D N 0.528 120.866 120.400 -0.103 0.000 2.144 227 D HA -0.139 4.501 4.640 0.001 0.000 0.200 227 D C 1.575 177.861 176.300 -0.024 0.000 0.978 227 D CA 1.179 55.158 54.000 -0.035 0.000 0.833 227 D CB -0.448 40.342 40.800 -0.018 0.000 0.961 227 D HN 0.282 nan 8.370 nan 0.000 0.470 228 D N -0.158 120.214 120.400 -0.047 0.000 2.117 228 D HA -0.092 4.548 4.640 0.001 0.000 0.197 228 D C 1.984 178.271 176.300 -0.023 0.000 0.987 228 D CA 1.110 55.091 54.000 -0.033 0.000 0.829 228 D CB -0.470 40.305 40.800 -0.043 0.000 0.961 228 D HN 0.155 nan 8.370 nan 0.000 0.460 229 T N 0.967 115.501 114.554 -0.033 0.000 2.708 229 T HA -0.074 4.276 4.350 0.001 0.000 0.266 229 T C 2.244 176.975 174.700 0.052 0.000 1.037 229 T CA 0.612 62.712 62.100 -0.000 0.000 1.146 229 T CB -0.257 68.600 68.868 -0.018 0.000 0.865 229 T HN 0.143 nan 8.240 nan 0.000 0.435 230 I N 1.415 122.039 120.570 0.089 0.000 2.208 230 I HA -0.208 3.962 4.170 0.001 0.000 0.245 230 I C 2.900 179.073 176.117 0.094 0.000 1.097 230 I CA 1.163 62.570 61.300 0.179 0.000 1.363 230 I CB -0.466 37.607 38.000 0.121 0.000 1.051 230 I HN 0.200 nan 8.210 nan 0.000 0.413 231 A N -0.132 122.714 122.820 0.044 0.000 1.902 231 A HA -0.258 4.062 4.320 0.001 0.000 0.217 231 A C 2.333 179.910 177.584 -0.012 0.000 1.181 231 A CA 1.540 53.591 52.037 0.024 0.000 0.623 231 A CB -0.593 18.417 19.000 0.017 0.000 0.818 231 A HN 0.425 nan 8.150 nan 0.000 0.443 232 Q N 0.095 119.881 119.800 -0.023 0.000 2.050 232 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 232 Q C 2.196 178.129 176.000 -0.111 0.000 0.980 232 Q CA 2.039 57.812 55.803 -0.051 0.000 0.840 232 Q CB -0.448 28.268 28.738 -0.036 0.000 0.898 232 Q HN 0.411 nan 8.270 nan 0.000 0.424 233 V N 1.310 121.132 119.914 -0.154 0.000 2.287 233 V HA -0.289 3.831 4.120 0.001 0.000 0.248 233 V C 2.474 178.322 176.094 -0.410 0.000 1.053 233 V CA 2.142 64.223 62.300 -0.366 0.000 1.027 233 V CB -0.520 30.978 31.823 -0.541 0.000 0.646 233 V HN 0.415 nan 8.190 nan 0.000 0.447 234 Q N -0.056 119.581 119.800 -0.272 0.000 2.049 234 Q HA -0.155 4.185 4.340 0.001 0.000 0.198 234 Q C 2.402 178.293 176.000 -0.183 0.000 0.971 234 Q CA 2.061 57.662 55.803 -0.336 0.000 0.833 234 Q CB -0.401 28.280 28.738 -0.094 0.000 0.896 234 Q HN 0.832 nan 8.270 nan 0.000 0.434 235 T N -1.567 112.938 114.554 -0.081 0.000 2.995 235 T HA -0.060 4.290 4.350 0.001 0.000 0.269 235 T C 1.942 176.609 174.700 -0.055 0.000 1.091 235 T CA 1.097 63.179 62.100 -0.031 0.000 1.128 235 T CB -0.181 68.681 68.868 -0.009 0.000 0.891 235 T HN 0.241 nan 8.240 nan 0.000 0.492 236 S N 0.393 116.033 115.700 -0.100 0.000 2.562 236 S HA 0.411 4.882 4.470 0.001 0.000 0.221 236 S C 2.015 176.555 174.600 -0.101 0.000 0.975 236 S CA 0.476 58.621 58.200 -0.091 0.000 0.918 236 S CB -0.631 62.506 63.200 -0.105 0.000 0.772 236 S HN 1.179 nan 8.310 nan 0.000 0.531 237 G N 1.097 109.816 108.800 -0.135 0.000 2.213 237 G HA2 -0.331 3.630 3.960 0.001 0.000 0.236 237 G HA3 -0.331 3.630 3.960 0.001 0.000 0.236 237 G C 0.664 175.442 174.900 -0.203 0.000 0.991 237 G CA 0.563 45.593 45.100 -0.117 0.000 0.629 237 G HN 0.533 nan 8.290 nan 0.000 0.517 238 E N 1.066 121.066 120.200 -0.333 0.000 2.106 238 E HA 0.253 4.604 4.350 0.001 0.000 0.192 238 E C 2.739 178.842 176.600 -0.828 0.000 0.984 238 E CA 2.305 58.396 56.400 -0.516 0.000 0.806 238 E CB -0.591 28.773 29.700 -0.561 0.000 0.750 238 E HN 0.961 nan 8.360 nan 0.000 0.458 239 A N 0.660 122.957 122.820 -0.873 0.000 1.940 239 A HA -0.247 4.073 4.320 0.001 0.000 0.219 239 A C 2.187 179.685 177.584 -0.143 0.000 1.176 239 A CA 1.839 53.406 52.037 -0.784 0.000 0.631 239 A CB -0.684 17.653 19.000 -1.105 0.000 0.814 239 A HN 0.441 nan 8.150 nan 0.000 0.446 240 E N -0.087 120.059 120.200 -0.090 0.000 2.150 240 E HA -0.177 4.173 4.350 0.001 0.000 0.193 240 E C 1.876 178.675 176.600 0.332 0.000 0.985 240 E CA 1.214 57.796 56.400 0.302 0.000 0.814 240 E CB -0.079 29.773 29.700 0.254 0.000 0.752 240 E HN 0.633 nan 8.360 nan 0.000 0.466 241 K N -0.208 120.294 120.400 0.169 0.000 2.097 241 K HA -0.151 4.169 4.320 0.001 0.000 0.206 241 K C 1.838 178.698 176.600 0.434 0.000 1.049 241 K CA 1.395 57.822 56.287 0.233 0.000 0.933 241 K CB -0.164 32.422 32.500 0.143 0.000 0.717 241 K HN 0.271 nan 8.250 nan 0.000 0.442 242 W N 0.489 121.953 121.300 0.275 0.000 2.358 242 W HA -0.111 4.549 4.660 0.001 0.000 0.303 242 W C 2.019 178.948 176.519 0.683 0.000 1.208 242 W CA 0.077 57.681 57.345 0.432 0.000 1.274 242 W CB -1.286 28.410 29.460 0.392 0.000 1.138 242 W HN -0.001 nan 8.180 nan 0.000 0.515 243 F N 2.153 122.589 119.950 0.809 0.000 2.069 243 F HA -0.284 4.243 4.527 0.001 0.000 0.298 243 F C 1.957 178.064 175.800 0.512 0.000 1.113 243 F CA 2.402 60.771 58.000 0.616 0.000 1.214 243 F CB -0.481 38.764 39.000 0.409 0.000 0.978 243 F HN -0.270 nan 8.300 nan 0.000 0.474 244 D N 0.300 120.959 120.400 0.431 0.000 2.144 244 D HA -0.209 4.432 4.640 0.001 0.000 0.199 244 D C 2.191 178.522 176.300 0.052 0.000 0.984 244 D CA 1.397 55.528 54.000 0.217 0.000 0.834 244 D CB -0.464 40.478 40.800 0.236 0.000 0.955 244 D HN 0.366 nan 8.370 nan 0.000 0.465 245 K N -0.395 120.030 120.400 0.041 0.000 2.026 245 K HA -0.150 4.170 4.320 0.001 0.000 0.208 245 K C 1.864 178.219 176.600 -0.410 0.000 1.048 245 K CA 1.143 57.291 56.287 -0.232 0.000 0.929 245 K CB -0.181 32.096 32.500 -0.371 0.000 0.713 245 K HN 0.192 nan 8.250 nan 0.000 0.439 246 W N -1.023 120.236 121.300 -0.068 0.000 2.737 246 W HA 0.125 4.785 4.660 0.000 0.000 0.262 246 W C 1.158 177.285 176.519 -0.653 0.000 1.282 246 W CA -0.222 56.928 57.345 -0.326 0.000 1.386 246 W CB 0.268 29.526 29.460 -0.336 0.000 1.099 246 W HN 0.007 nan 8.180 nan 0.000 0.621 247 F N -1.045 118.697 119.950 -0.347 0.000 2.746 247 F HA 0.216 4.743 4.527 0.001 0.000 0.313 247 F C 1.542 177.175 175.800 -0.278 0.000 1.095 247 F CA 0.355 58.057 58.000 -0.497 0.000 1.224 247 F CB 0.205 38.557 39.000 -1.081 0.000 1.060 247 F HN -0.342 nan 8.300 nan 0.000 0.584 248 K N -0.462 119.907 120.400 -0.052 0.000 2.438 248 K HA 0.234 4.555 4.320 0.001 0.000 0.206 248 K C -0.154 176.440 176.600 -0.009 0.000 1.081 248 K CA 0.066 56.368 56.287 0.026 0.000 1.053 248 K CB 0.618 33.171 32.500 0.089 0.000 0.908 248 K HN 0.036 nan 8.250 nan 0.000 0.556 249 N N 1.209 119.867 118.700 -0.070 0.000 2.405 249 N HA 0.347 5.088 4.740 0.001 0.000 0.285 249 N C -3.000 172.445 175.510 -0.109 0.000 1.262 249 N CA -1.724 51.275 53.050 -0.086 0.000 0.773 249 N CB 2.185 40.600 38.487 -0.121 0.000 1.490 249 N HN -0.275 nan 8.380 nan 0.000 0.486 250 P HA 0.174 nan 4.420 nan 0.000 0.268 250 P C -0.637 176.595 177.300 -0.112 0.000 1.204 250 P CA 0.192 63.243 63.100 -0.082 0.000 0.768 250 P CB 0.428 32.093 31.700 -0.059 0.000 0.842 251 I N 0.403 120.929 120.570 -0.074 0.000 2.892 251 I HA 0.719 4.889 4.170 0.001 0.000 0.306 251 I C -2.653 173.499 176.117 0.057 0.000 1.078 251 I CA -3.466 57.822 61.300 -0.020 0.000 1.032 251 I CB 2.404 40.448 38.000 0.074 0.000 1.229 251 I HN 0.086 nan 8.210 nan 0.000 0.435 252 P HA 0.234 nan 4.420 nan 0.000 0.272 252 P C -2.387 175.067 177.300 0.257 0.000 1.240 252 P CA -1.266 61.930 63.100 0.160 0.000 0.791 252 P CB 0.025 31.812 31.700 0.145 0.000 0.978 253 P HA 0.181 nan 4.420 nan 0.000 0.267 253 P C 0.562 177.896 177.300 0.057 0.000 1.289 253 P CA 0.659 63.826 63.100 0.112 0.000 0.866 253 P CB 0.481 32.254 31.700 0.122 0.000 1.309 254 K N -0.321 120.103 120.400 0.039 0.000 2.374 254 K HA 0.129 4.449 4.320 0.001 0.000 0.202 254 K C 0.134 176.739 176.600 0.008 0.000 1.040 254 K CA -0.190 56.108 56.287 0.019 0.000 1.085 254 K CB -0.041 32.465 32.500 0.010 0.000 0.873 254 K HN -0.120 nan 8.250 nan 0.000 0.539 255 N N 1.048 119.751 118.700 0.005 0.000 2.776 255 N HA -0.158 4.583 4.740 0.001 0.000 0.250 255 N C -0.835 174.664 175.510 -0.018 0.000 1.112 255 N CA 0.435 53.478 53.050 -0.010 0.000 0.733 255 N CB -1.429 37.053 38.487 -0.009 0.000 1.097 255 N HN 0.151 nan 8.380 nan 0.000 0.558 256 L N -0.701 120.508 121.223 -0.023 0.000 2.400 256 L HA 0.484 4.824 4.340 0.001 0.000 0.264 256 L C 0.771 177.612 176.870 -0.049 0.000 1.061 256 L CA -0.904 53.919 54.840 -0.028 0.000 0.799 256 L CB 0.851 42.894 42.059 -0.027 0.000 1.240 256 L HN 0.152 nan 8.230 nan 0.000 0.461 257 N N 0.670 119.347 118.700 -0.040 0.000 2.372 257 N HA 0.270 5.010 4.740 0.001 0.000 0.291 257 N C 0.410 175.890 175.510 -0.049 0.000 1.024 257 N CA -0.502 52.520 53.050 -0.047 0.000 0.873 257 N CB 1.812 40.291 38.487 -0.013 0.000 1.206 257 N HN 0.557 nan 8.380 nan 0.000 0.486 258 M N 1.220 120.755 119.600 -0.109 0.000 2.229 258 M HA -0.052 4.428 4.480 0.001 0.000 0.264 258 M C -0.015 176.364 176.300 0.133 0.000 1.063 258 M CA 0.823 56.050 55.300 -0.121 0.000 1.114 258 M CB -0.841 31.531 32.600 -0.381 0.000 1.387 258 M HN 0.523 nan 8.290 nan 0.000 0.420 259 N N 0.558 119.345 118.700 0.145 0.000 2.725 259 N HA -0.182 4.558 4.740 0.001 0.000 0.251 259 N C -1.028 174.741 175.510 0.432 0.000 1.031 259 N CA 0.633 53.819 53.050 0.228 0.000 0.720 259 N CB -1.258 37.330 38.487 0.169 0.000 0.930 259 N HN 0.123 nan 8.380 nan 0.000 0.543 260 F N 0.602 120.658 119.950 0.177 0.000 2.408 260 F HA 0.454 4.982 4.527 0.001 0.000 0.325 260 F C 1.152 177.149 175.800 0.328 0.000 1.082 260 F CA -0.696 57.461 58.000 0.262 0.000 1.032 260 F CB 0.870 40.105 39.000 0.392 0.000 1.259 260 F HN -0.127 nan 8.300 nan 0.000 0.503 261 E N 1.394 121.829 120.200 0.392 0.000 2.212 261 E HA 0.273 4.623 4.350 0.001 0.000 0.268 261 E C -1.266 175.400 176.600 0.111 0.000 0.902 261 E CA -1.113 55.460 56.400 0.289 0.000 0.779 261 E CB 2.757 32.510 29.700 0.088 0.000 1.172 261 E HN 0.377 nan 8.360 nan 0.000 0.409 262 L N 2.599 123.703 121.223 -0.198 0.000 2.410 262 L HA 0.074 4.415 4.340 0.001 0.000 0.273 262 L C 0.381 176.996 176.870 -0.424 0.000 1.144 262 L CA 0.250 54.629 54.840 -0.768 0.000 0.863 262 L CB 0.447 41.949 42.059 -0.927 0.000 1.140 262 L HN 0.526 nan 8.230 nan 0.000 0.463 263 S N 2.299 117.722 115.700 -0.462 0.000 2.614 263 S HA 0.162 4.632 4.470 0.001 0.000 0.265 263 S C 0.755 175.163 174.600 -0.321 0.000 1.303 263 S CA -0.387 57.610 58.200 -0.339 0.000 1.000 263 S CB 0.733 63.722 63.200 -0.352 0.000 0.935 263 S HN 0.710 nan 8.310 nan 0.000 0.551 264 D N 0.809 121.069 120.400 -0.232 0.000 2.178 264 D HA -0.122 4.519 4.640 0.001 0.000 0.201 264 D C 2.108 178.274 176.300 -0.224 0.000 0.980 264 D CA 1.496 55.379 54.000 -0.195 0.000 0.842 264 D CB -0.268 40.449 40.800 -0.139 0.000 0.948 264 D HN 0.882 nan 8.370 nan 0.000 0.472 265 E N 0.401 120.453 120.200 -0.246 0.000 2.110 265 E HA -0.187 4.163 4.350 0.001 0.000 0.193 265 E C 1.738 178.138 176.600 -0.334 0.000 0.988 265 E CA 0.849 57.101 56.400 -0.248 0.000 0.804 265 E CB -0.241 29.319 29.700 -0.233 0.000 0.745 265 E HN 0.142 nan 8.360 nan 0.000 0.458 266 M N 1.112 120.427 119.600 -0.475 0.000 2.175 266 M HA -0.029 4.451 4.480 0.001 0.000 0.264 266 M C 2.099 177.909 176.300 -0.817 0.000 1.063 266 M CA 1.345 56.212 55.300 -0.721 0.000 1.119 266 M CB -0.587 31.467 32.600 -0.911 0.000 1.377 266 M HN 0.085 nan 8.290 nan 0.000 0.415 267 K N -0.084 120.005 120.400 -0.518 0.000 2.097 267 K HA -0.075 4.245 4.320 0.001 0.000 0.206 267 K C 2.067 178.572 176.600 -0.157 0.000 1.049 267 K CA 1.462 57.573 56.287 -0.293 0.000 0.933 267 K CB -0.233 32.163 32.500 -0.172 0.000 0.717 267 K HN 0.290 nan 8.250 nan 0.000 0.442 268 A N 1.346 124.064 122.820 -0.170 0.000 1.898 268 A HA -0.112 4.209 4.320 0.001 0.000 0.216 268 A C 2.121 179.669 177.584 -0.060 0.000 1.181 268 A CA 1.127 53.108 52.037 -0.095 0.000 0.620 268 A CB -0.601 18.337 19.000 -0.104 0.000 0.819 268 A HN 0.151 nan 8.150 nan 0.000 0.442 269 L N -1.453 119.708 121.223 -0.103 0.000 2.042 269 L HA -0.178 4.162 4.340 0.001 0.000 0.210 269 L C 2.495 179.457 176.870 0.152 0.000 1.076 269 L CA 1.410 56.240 54.840 -0.017 0.000 0.749 269 L CB -0.508 41.514 42.059 -0.061 0.000 0.893 269 L HN 0.489 nan 8.230 nan 0.000 0.432 270 F N -0.127 119.822 119.950 -0.001 0.000 2.293 270 F HA -0.200 4.327 4.527 0.000 0.000 0.300 270 F C 2.436 178.237 175.800 0.002 0.000 1.086 270 F CA 0.553 58.563 58.000 0.017 0.000 1.375 270 F CB -0.069 38.941 39.000 0.016 0.000 1.045 270 F HN 0.062 nan 8.300 nan 0.000 0.516 271 K N 0.065 120.564 120.400 0.167 0.000 2.186 271 K HA -0.068 4.252 4.320 0.001 0.000 0.202 271 K C 0.456 177.093 176.600 0.061 0.000 1.052 271 K CA 0.740 57.079 56.287 0.086 0.000 0.965 271 K CB 0.112 32.640 32.500 0.047 0.000 0.746 271 K HN 0.125 nan 8.250 nan 0.000 0.457 272 E N 1.247 121.484 120.200 0.062 0.000 2.731 272 E HA 0.196 4.547 4.350 0.001 0.000 0.248 272 E C -2.763 173.870 176.600 0.055 0.000 1.084 272 E CA -2.257 54.169 56.400 0.044 0.000 0.776 272 E CB 1.290 31.003 29.700 0.022 0.000 1.404 272 E HN -0.141 nan 8.360 nan 0.000 0.395 273 P HA 0.010 nan 4.420 nan 0.000 0.267 273 P C -1.010 176.324 177.300 0.057 0.000 1.200 273 P CA 0.235 63.387 63.100 0.087 0.000 0.772 273 P CB 0.479 32.233 31.700 0.091 0.000 0.855 274 N N 0.928 119.661 118.700 0.056 0.000 2.934 274 N HA 0.251 4.991 4.740 0.001 0.000 0.253 274 N C -1.262 174.277 175.510 0.048 0.000 1.466 274 N CA -0.741 52.333 53.050 0.041 0.000 0.858 274 N CB 1.624 40.125 38.487 0.024 0.000 1.459 274 N HN 0.216 nan 8.380 nan 0.000 0.532 275 D N -0.969 119.459 120.400 0.048 0.000 2.571 275 D HA 0.156 4.796 4.640 0.001 0.000 0.239 275 D C -0.666 175.664 176.300 0.051 0.000 1.267 275 D CA -0.178 53.861 54.000 0.065 0.000 0.823 275 D CB 0.101 40.954 40.800 0.088 0.000 1.056 275 D HN 0.338 nan 8.370 nan 0.000 0.494 276 K N 1.042 121.457 120.400 0.025 0.000 2.379 276 K HA 0.496 4.817 4.320 0.001 0.000 0.284 276 K C 0.435 177.024 176.600 -0.019 0.000 1.044 276 K CA -0.436 55.855 56.287 0.006 0.000 0.974 276 K CB 1.186 33.684 32.500 -0.003 0.000 0.962 276 K HN 0.212 nan 8.250 nan 0.000 0.474 277 A N 3.381 126.181 122.820 -0.033 0.000 2.507 277 A HA 0.008 4.328 4.320 0.001 0.000 0.235 277 A C 0.981 178.532 177.584 -0.055 0.000 1.070 277 A CA -0.070 51.925 52.037 -0.069 0.000 0.768 277 A CB 0.024 18.978 19.000 -0.076 0.000 1.011 277 A HN 0.852 nan 8.150 nan 0.000 0.502 278 L N 0.788 121.972 121.223 -0.064 0.000 2.627 278 L HA 0.182 4.522 4.340 0.001 0.000 0.233 278 L C 1.232 178.072 176.870 -0.049 0.000 1.144 278 L CA 0.765 55.571 54.840 -0.057 0.000 0.892 278 L CB -1.783 40.236 42.059 -0.067 0.000 1.039 278 L HN 0.986 nan 8.230 nan 0.000 0.442 279 N N 0.000 118.672 118.700 -0.046 0.000 1.763 279 N HA 0.000 4.740 4.740 0.001 0.000 0.220 279 N CA 0.000 nan 53.050 nan 0.000 0.885 279 N CB 0.000 nan 38.487 nan 0.000 1.341 279 N HN 0.000 nan 8.380 nan 0.000 0.667