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 3oaj_1_B DATA FIRST_RESID 3 DATA SEQUENCE AKKTMGIHHI TAIVGHPQEN TDFYAGVLGL RLVKQTVNFD DPGTYHLYFG DATA SEQUENCE NEGGKPGTII TFFPWAGARQ GVIGDGQVGV TSYVVPKGAM AFWEKRLEKF DATA SEQUENCE NVPYTKIERF GEQYVEFDDP HGLHLEIVER EEGEANTWTF GEVTPDVAIK DATA SEQUENCE GFGGATLLSE QPDKTADLLE NIMGLERVGK EGDFVRYRSA GDIGNVIDLK DATA SEQUENCE LTPIGRGQMG AGTVHHIAWR ANDDEDQLDW QRYIASHGYG VTPVRDRNYF DATA SEQUENCE NAIYFREHGE ILFEIATDPP GFAHDETQET MGEKLMLPVQ YEPHRTQIEQ DATA SEQUENCE GLLPFEVREL 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 0.000 177.344 177.584 -0.400 0.000 1.274 3 A CA 0.000 51.874 52.037 -0.272 0.000 0.836 3 A CB 0.000 18.887 19.000 -0.188 0.000 0.831 4 K N 0.462 120.428 120.400 -0.723 0.000 2.230 4 K HA 0.372 4.691 4.320 -0.001 0.000 0.253 4 K C -0.587 175.771 176.600 -0.403 0.000 1.008 4 K CA 0.208 56.034 56.287 -0.769 0.000 0.910 4 K CB 0.383 31.964 32.500 -1.531 0.000 0.994 4 K HN 0.529 nan 8.250 nan 0.000 0.495 5 K N 1.242 121.523 120.400 -0.200 0.000 2.578 5 K HA 0.133 4.453 4.320 -0.001 0.000 0.250 5 K C -0.757 175.992 176.600 0.248 0.000 0.955 5 K CA -0.469 55.841 56.287 0.038 0.000 0.825 5 K CB 2.071 34.563 32.500 -0.014 0.000 1.151 5 K HN 0.455 nan 8.250 nan 0.000 0.432 6 T N 2.498 117.236 114.554 0.305 0.000 2.889 6 T HA 0.143 4.492 4.350 -0.001 0.000 0.291 6 T C 1.599 176.376 174.700 0.128 0.000 0.995 6 T CA -0.513 61.724 62.100 0.229 0.000 1.092 6 T CB 0.521 69.410 68.868 0.035 0.000 0.954 6 T HN 0.441 nan 8.240 nan 0.000 0.506 7 M N 2.989 122.663 119.600 0.122 0.000 2.279 7 M HA 0.163 4.643 4.480 -0.001 0.000 0.264 7 M C 1.326 177.686 176.300 0.099 0.000 1.062 7 M CA 1.291 56.645 55.300 0.090 0.000 1.099 7 M CB -1.438 31.206 32.600 0.074 0.000 1.394 7 M HN 0.944 nan 8.290 nan 0.000 0.426 8 G N -0.397 108.491 108.800 0.147 0.000 2.339 8 G HA2 0.104 4.064 3.960 -0.001 0.000 0.275 8 G HA3 0.104 4.064 3.960 -0.001 0.000 0.275 8 G C -1.007 174.002 174.900 0.182 0.000 1.323 8 G CA -1.055 44.171 45.100 0.209 0.000 0.927 8 G HN 0.180 nan 8.290 nan 0.000 0.486 9 I N 1.650 122.213 120.570 -0.012 0.000 2.683 9 I HA 0.073 4.243 4.170 -0.001 0.000 0.286 9 I C 1.795 177.832 176.117 -0.132 0.000 1.175 9 I CA -0.270 60.831 61.300 -0.333 0.000 1.429 9 I CB 0.930 38.645 38.000 -0.475 0.000 1.371 9 I HN 0.703 nan 8.210 nan 0.000 0.569 10 H N 6.934 125.822 119.070 -0.304 0.000 2.300 10 H HA 0.087 4.643 4.556 -0.001 0.000 0.312 10 H C 0.051 175.346 175.328 -0.056 0.000 1.057 10 H CA 1.293 57.232 56.048 -0.182 0.000 1.380 10 H CB 0.592 30.196 29.762 -0.264 0.000 1.424 10 H HN 0.742 nan 8.280 nan 0.000 0.534 11 H N -1.874 117.179 119.070 -0.028 0.000 2.990 11 H HA 0.401 4.957 4.556 -0.001 0.000 0.336 11 H C -1.368 173.801 175.328 -0.265 0.000 1.306 11 H CA -0.881 55.173 56.048 0.010 0.000 1.118 11 H CB 1.235 31.046 29.762 0.081 0.000 1.856 11 H HN 0.109 nan 8.280 nan 0.000 0.538 12 I N 1.143 121.598 120.570 -0.192 0.000 2.608 12 I HA 0.314 4.484 4.170 -0.001 0.000 0.295 12 I C -0.485 175.417 176.117 -0.359 0.000 1.049 12 I CA -0.487 60.543 61.300 -0.450 0.000 1.063 12 I CB 2.436 40.040 38.000 -0.660 0.000 1.248 12 I HN 0.563 nan 8.210 nan 0.000 0.424 13 T N 4.633 118.873 114.554 -0.523 0.000 2.824 13 T HA 0.767 5.117 4.350 -0.001 0.000 0.282 13 T C -0.646 173.763 174.700 -0.486 0.000 0.993 13 T CA -0.541 61.202 62.100 -0.595 0.000 0.967 13 T CB 1.686 70.120 68.868 -0.723 0.000 0.960 13 T HN 0.664 nan 8.240 nan 0.000 0.441 14 A N 3.203 125.737 122.820 -0.477 0.000 2.454 14 A HA 0.842 5.161 4.320 -0.001 0.000 0.302 14 A C -0.918 176.564 177.584 -0.170 0.000 1.079 14 A CA -0.810 51.094 52.037 -0.222 0.000 0.731 14 A CB 0.982 19.919 19.000 -0.105 0.000 1.299 14 A HN 0.688 nan 8.150 nan 0.000 0.413 15 I N 2.268 122.748 120.570 -0.150 0.000 2.342 15 I HA 0.492 4.662 4.170 -0.001 0.000 0.291 15 I C 0.465 176.418 176.117 -0.273 0.000 1.010 15 I CA -0.134 60.954 61.300 -0.353 0.000 1.308 15 I CB 0.291 37.950 38.000 -0.568 0.000 1.400 15 I HN 0.614 nan 8.210 nan 0.000 0.488 16 V N 3.161 122.886 119.914 -0.316 0.000 3.084 16 V HA 0.995 5.114 4.120 -0.001 0.000 0.311 16 V C 0.249 176.072 176.094 -0.452 0.000 1.311 16 V CA -0.520 61.617 62.300 -0.271 0.000 1.062 16 V CB 0.996 32.764 31.823 -0.092 0.000 1.113 16 V HN 0.715 nan 8.190 nan 0.000 0.468 17 G N -1.280 106.954 108.800 -0.944 0.000 2.666 17 G HA2 0.269 4.228 3.960 -0.001 0.000 0.207 17 G HA3 0.269 4.228 3.960 -0.001 0.000 0.207 17 G C -0.072 174.623 174.900 -0.342 0.000 1.481 17 G CA -0.354 44.256 45.100 -0.815 0.000 1.071 17 G HN 1.051 nan 8.290 nan 0.000 0.572 18 H N 1.920 120.880 119.070 -0.184 0.000 3.064 18 H HA 0.010 4.566 4.556 -0.001 0.000 0.329 18 H C -1.085 174.241 175.328 -0.003 0.000 1.020 18 H CA -0.689 55.363 56.048 0.007 0.000 1.402 18 H CB 1.733 31.541 29.762 0.078 0.000 1.379 18 H HN 0.037 nan 8.280 nan 0.000 0.594 19 P HA -0.160 nan 4.420 nan 0.000 0.218 19 P C 1.356 178.551 177.300 -0.175 0.000 1.149 19 P CA 1.072 63.978 63.100 -0.323 0.000 0.817 19 P CB 0.408 31.719 31.700 -0.648 0.000 0.785 20 Q N 0.908 120.908 119.800 0.333 0.000 2.119 20 Q HA -0.153 4.187 4.340 -0.001 0.000 0.201 20 Q C 2.159 178.273 176.000 0.189 0.000 0.972 20 Q CA 1.699 57.692 55.803 0.316 0.000 0.847 20 Q CB -0.636 28.315 28.738 0.355 0.000 0.903 20 Q HN 0.290 nan 8.270 nan 0.000 0.433 21 E N -0.133 120.193 120.200 0.210 0.000 2.047 21 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 21 E C 1.833 178.463 176.600 0.050 0.000 0.987 21 E CA 0.894 57.362 56.400 0.112 0.000 0.799 21 E CB -0.293 29.513 29.700 0.176 0.000 0.752 21 E HN 0.487 nan 8.360 nan 0.000 0.449 22 N N 0.363 119.117 118.700 0.090 0.000 2.036 22 N HA -0.171 4.568 4.740 -0.001 0.000 0.195 22 N C 1.654 177.121 175.510 -0.071 0.000 1.037 22 N CA 1.876 54.884 53.050 -0.070 0.000 0.855 22 N CB 0.034 38.377 38.487 -0.239 0.000 1.033 22 N HN 0.044 nan 8.380 nan 0.000 0.423 23 T N 0.842 115.387 114.554 -0.016 0.000 2.777 23 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 23 T C 1.102 175.851 174.700 0.081 0.000 1.040 23 T CA 1.068 63.237 62.100 0.115 0.000 1.141 23 T CB -0.346 68.682 68.868 0.268 0.000 0.868 23 T HN 0.255 nan 8.240 nan 0.000 0.444 24 D N 0.309 120.758 120.400 0.083 0.000 2.182 24 D HA -0.040 4.599 4.640 -0.001 0.000 0.201 24 D C 1.599 177.866 176.300 -0.055 0.000 0.986 24 D CA 0.717 54.743 54.000 0.045 0.000 0.847 24 D CB -0.282 40.549 40.800 0.051 0.000 0.942 24 D HN 0.324 nan 8.370 nan 0.000 0.467 25 F N -0.132 119.678 119.950 -0.233 0.000 2.094 25 F HA -0.133 4.394 4.527 -0.001 0.000 0.291 25 F C 2.052 177.550 175.800 -0.503 0.000 1.109 25 F CA 1.175 58.939 58.000 -0.393 0.000 1.221 25 F CB -0.445 38.265 39.000 -0.483 0.000 1.014 25 F HN -0.103 nan 8.300 nan 0.000 0.473 26 Y N -0.179 119.913 120.300 -0.347 0.000 2.263 26 Y HA -0.036 4.513 4.550 -0.001 0.000 0.292 26 Y C 2.453 178.077 175.900 -0.460 0.000 1.130 26 Y CA 1.337 59.095 58.100 -0.570 0.000 1.179 26 Y CB -0.950 36.900 38.460 -1.017 0.000 0.998 26 Y HN 0.145 nan 8.280 nan 0.000 0.532 27 A N -0.426 122.280 122.820 -0.189 0.000 1.887 27 A HA 0.111 4.430 4.320 -0.001 0.000 0.212 27 A C 2.481 180.082 177.584 0.029 0.000 1.198 27 A CA 1.201 53.191 52.037 -0.080 0.000 0.628 27 A CB -1.323 17.669 19.000 -0.013 0.000 0.847 27 A HN 0.401 nan 8.150 nan 0.000 0.449 28 G N -0.507 108.319 108.800 0.042 0.000 2.404 28 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.215 28 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.215 28 G C 1.458 176.216 174.900 -0.236 0.000 1.174 28 G CA 1.466 46.597 45.100 0.053 0.000 0.780 28 G HN 0.293 nan 8.290 nan 0.000 0.537 29 V N 0.564 120.178 119.914 -0.501 0.000 2.374 29 V HA 0.111 4.231 4.120 -0.001 0.000 0.241 29 V C 2.659 178.583 176.094 -0.283 0.000 1.034 29 V CA 0.960 62.857 62.300 -0.672 0.000 1.037 29 V CB -0.289 30.946 31.823 -0.981 0.000 0.682 29 V HN 0.265 nan 8.190 nan 0.000 0.463 30 L N 0.376 121.376 121.223 -0.373 0.000 2.509 30 L HA 0.303 4.643 4.340 -0.001 0.000 0.222 30 L C 1.815 178.763 176.870 0.130 0.000 1.123 30 L CA 0.914 55.663 54.840 -0.151 0.000 0.856 30 L CB -0.494 41.268 42.059 -0.496 0.000 0.985 30 L HN 0.594 nan 8.230 nan 0.000 0.456 31 G N 0.798 109.674 108.800 0.126 0.000 2.148 31 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.254 31 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.254 31 G C 0.312 175.348 174.900 0.227 0.000 0.981 31 G CA -0.075 45.195 45.100 0.283 0.000 0.670 31 G HN 0.226 nan 8.290 nan 0.000 0.528 32 L N -0.185 121.077 121.223 0.066 0.000 2.452 32 L HA 0.360 4.700 4.340 -0.001 0.000 0.267 32 L C 1.351 178.194 176.870 -0.045 0.000 1.188 32 L CA -0.578 54.281 54.840 0.031 0.000 0.821 32 L CB 0.588 42.667 42.059 0.033 0.000 1.102 32 L HN 0.287 nan 8.230 nan 0.000 0.470 33 R N 2.000 122.285 120.500 -0.358 0.000 2.308 33 R HA 0.270 4.609 4.340 -0.001 0.000 0.305 33 R C -0.637 175.416 176.300 -0.412 0.000 1.053 33 R CA -0.850 54.786 56.100 -0.773 0.000 0.957 33 R CB 0.886 30.233 30.300 -1.587 0.000 1.022 33 R HN 0.406 nan 8.270 nan 0.000 0.461 34 L N 7.113 128.095 121.223 -0.401 0.000 2.433 34 L HA 0.056 4.395 4.340 -0.001 0.000 0.284 34 L C 0.672 177.192 176.870 -0.584 0.000 1.120 34 L CA 0.312 54.751 54.840 -0.669 0.000 0.879 34 L CB 1.189 42.931 42.059 -0.528 0.000 1.232 34 L HN 0.685 nan 8.230 nan 0.000 0.454 35 V N 1.185 120.701 119.914 -0.663 0.000 3.506 35 V HA 0.367 4.486 4.120 -0.001 0.000 0.263 35 V C 0.603 176.316 176.094 -0.635 0.000 1.203 35 V CA 0.291 62.205 62.300 -0.643 0.000 1.133 35 V CB -0.593 30.783 31.823 -0.745 0.000 0.802 35 V HN 0.721 nan 8.190 nan 0.000 0.459 36 K N 0.880 120.911 120.400 -0.614 0.000 2.571 36 K HA 0.364 4.684 4.320 -0.001 0.000 0.252 36 K C -1.225 175.259 176.600 -0.193 0.000 0.956 36 K CA -0.295 55.735 56.287 -0.429 0.000 0.822 36 K CB 1.792 33.883 32.500 -0.681 0.000 1.286 36 K HN 0.339 nan 8.250 nan 0.000 0.439 37 Q N 3.357 123.126 119.800 -0.053 0.000 2.347 37 Q HA 0.513 4.852 4.340 -0.001 0.000 0.262 37 Q C -1.019 175.129 176.000 0.246 0.000 0.980 37 Q CA -0.171 55.700 55.803 0.114 0.000 0.867 37 Q CB 1.488 30.308 28.738 0.136 0.000 1.242 37 Q HN 0.749 nan 8.270 nan 0.000 0.453 38 T N 1.434 116.211 114.554 0.372 0.000 2.590 38 T HA 0.655 5.004 4.350 -0.001 0.000 0.282 38 T C -1.134 173.884 174.700 0.531 0.000 0.989 38 T CA 0.007 62.390 62.100 0.472 0.000 1.091 38 T CB 1.182 70.416 68.868 0.610 0.000 1.460 38 T HN 0.504 nan 8.240 nan 0.000 0.499 39 V N 0.959 121.198 119.914 0.542 0.000 3.019 39 V HA 0.711 4.831 4.120 -0.001 0.000 0.317 39 V C -0.052 176.410 176.094 0.613 0.000 1.094 39 V CA -1.229 61.340 62.300 0.447 0.000 1.000 39 V CB 1.544 33.472 31.823 0.176 0.000 1.060 39 V HN 0.847 nan 8.190 nan 0.000 0.443 40 N N 1.307 120.267 118.700 0.434 0.000 2.440 40 N HA 0.107 4.846 4.740 -0.001 0.000 0.265 40 N C 0.357 176.095 175.510 0.380 0.000 1.239 40 N CA -0.070 53.182 53.050 0.336 0.000 0.909 40 N CB 0.264 38.685 38.487 -0.110 0.000 1.066 40 N HN 0.701 nan 8.380 nan 0.000 0.474 41 F N 1.706 121.787 119.950 0.217 0.000 2.333 41 F HA -0.077 4.449 4.527 -0.001 0.000 0.300 41 F C 1.667 177.584 175.800 0.194 0.000 1.083 41 F CA 0.636 58.805 58.000 0.281 0.000 1.395 41 F CB -0.026 39.143 39.000 0.282 0.000 1.056 41 F HN 0.504 nan 8.300 nan 0.000 0.529 42 D N -1.150 119.376 120.400 0.211 0.000 2.201 42 D HA -0.055 4.584 4.640 -0.001 0.000 0.209 42 D C 0.528 176.798 176.300 -0.050 0.000 0.961 42 D CA 0.967 55.006 54.000 0.065 0.000 0.861 42 D CB -0.079 40.707 40.800 -0.023 0.000 0.997 42 D HN 0.077 nan 8.370 nan 0.000 0.486 43 D N 0.384 120.705 120.400 -0.130 0.000 2.460 43 D HA 0.140 4.779 4.640 -0.001 0.000 0.268 43 D C -1.976 174.190 176.300 -0.224 0.000 1.153 43 D CA -2.159 51.720 54.000 -0.202 0.000 0.929 43 D CB 1.460 42.104 40.800 -0.259 0.000 1.015 43 D HN -0.086 nan 8.370 nan 0.000 0.502 44 P HA 0.063 nan 4.420 nan 0.000 0.237 44 P C 1.126 178.246 177.300 -0.299 0.000 1.178 44 P CA 0.272 63.083 63.100 -0.481 0.000 0.766 44 P CB 0.310 31.334 31.700 -1.127 0.000 0.876 45 G N -0.997 107.653 108.800 -0.249 0.000 2.985 45 G HA2 0.037 3.996 3.960 -0.001 0.000 0.209 45 G HA3 0.037 3.996 3.960 -0.001 0.000 0.209 45 G C 0.164 174.950 174.900 -0.189 0.000 1.165 45 G CA 0.267 45.242 45.100 -0.208 0.000 0.776 45 G HN 0.207 nan 8.290 nan 0.000 0.541 46 T N 0.226 114.697 114.554 -0.139 0.000 2.841 46 T HA 0.435 4.784 4.350 -0.001 0.000 0.283 46 T C -0.912 173.862 174.700 0.124 0.000 1.000 46 T CA -0.469 61.616 62.100 -0.026 0.000 0.977 46 T CB 1.542 70.403 68.868 -0.013 0.000 0.979 46 T HN 0.076 nan 8.240 nan 0.000 0.446 47 Y N 2.176 122.609 120.300 0.221 0.000 2.550 47 Y HA 0.120 4.669 4.550 -0.001 0.000 0.343 47 Y C 1.066 177.223 175.900 0.429 0.000 1.245 47 Y CA 0.281 58.548 58.100 0.279 0.000 1.462 47 Y CB 0.284 38.870 38.460 0.210 0.000 1.340 47 Y HN 0.600 nan 8.280 nan 0.000 0.604 48 H N 3.746 123.115 119.070 0.499 0.000 2.800 48 H HA 0.471 5.027 4.556 -0.001 0.000 0.322 48 H C -1.527 173.859 175.328 0.096 0.000 0.979 48 H CA -0.752 55.475 56.048 0.298 0.000 1.277 48 H CB 0.460 30.447 29.762 0.376 0.000 1.484 48 H HN 0.531 nan 8.280 nan 0.000 0.512 49 L N 5.544 126.793 121.223 0.044 0.000 2.317 49 L HA 0.340 4.680 4.340 -0.001 0.000 0.281 49 L C -1.136 175.493 176.870 -0.402 0.000 1.024 49 L CA -0.907 53.838 54.840 -0.158 0.000 0.810 49 L CB 1.333 43.329 42.059 -0.106 0.000 1.240 49 L HN 0.615 nan 8.230 nan 0.000 0.427 50 Y N 2.146 122.122 120.300 -0.540 0.000 2.350 50 Y HA 0.530 5.080 4.550 -0.001 0.000 0.338 50 Y C -0.441 175.010 175.900 -0.748 0.000 0.961 50 Y CA -0.439 57.300 58.100 -0.602 0.000 1.100 50 Y CB 1.574 39.524 38.460 -0.850 0.000 1.179 50 Y HN 0.274 nan 8.280 nan 0.000 0.454 51 F N 1.072 120.892 119.950 -0.216 0.000 2.538 51 F HA 0.880 5.407 4.527 -0.001 0.000 0.325 51 F C 0.687 176.330 175.800 -0.260 0.000 1.066 51 F CA -0.595 57.272 58.000 -0.221 0.000 0.946 51 F CB 2.254 41.207 39.000 -0.079 0.000 1.199 51 F HN 0.588 nan 8.300 nan 0.000 0.473 52 G N 0.774 109.505 108.800 -0.115 0.000 2.500 52 G HA2 0.235 4.194 3.960 -0.001 0.000 0.299 52 G HA3 0.235 4.194 3.960 -0.001 0.000 0.299 52 G C -1.385 173.403 174.900 -0.188 0.000 1.242 52 G CA -0.926 44.073 45.100 -0.168 0.000 0.859 52 G HN 0.649 nan 8.290 nan 0.000 0.481 53 N N 0.008 118.612 118.700 -0.160 0.000 2.290 53 N HA 0.078 4.818 4.740 -0.001 0.000 0.269 53 N C 1.457 176.867 175.510 -0.167 0.000 1.295 53 N CA 0.535 53.522 53.050 -0.106 0.000 0.932 53 N CB 0.151 38.608 38.487 -0.050 0.000 1.128 53 N HN 0.645 nan 8.380 nan 0.000 0.532 54 E N -1.371 118.807 120.200 -0.037 0.000 2.171 54 E HA -0.153 4.196 4.350 -0.001 0.000 0.197 54 E C 1.190 177.724 176.600 -0.109 0.000 0.997 54 E CA 1.999 58.387 56.400 -0.019 0.000 0.810 54 E CB -1.030 28.804 29.700 0.224 0.000 0.738 54 E HN 0.775 nan 8.360 nan 0.000 0.467 55 G N -0.155 108.606 108.800 -0.066 0.000 3.159 55 G HA2 0.302 4.261 3.960 -0.001 0.000 0.232 55 G HA3 0.302 4.261 3.960 -0.001 0.000 0.232 55 G C 0.974 175.859 174.900 -0.026 0.000 1.116 55 G CA 0.070 45.147 45.100 -0.039 0.000 0.767 55 G HN 0.558 nan 8.290 nan 0.000 0.547 56 G N 0.998 109.743 108.800 -0.092 0.000 2.356 56 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.296 56 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.296 56 G C 0.372 175.318 174.900 0.076 0.000 1.022 56 G CA 0.113 45.188 45.100 -0.041 0.000 0.961 56 G HN 0.380 nan 8.290 nan 0.000 0.510 57 K N 0.078 120.465 120.400 -0.022 0.000 2.295 57 K HA 0.264 4.583 4.320 -0.001 0.000 0.270 57 K C -2.137 174.392 176.600 -0.119 0.000 1.011 57 K CA -1.894 54.362 56.287 -0.051 0.000 0.953 57 K CB 0.437 32.908 32.500 -0.048 0.000 0.956 57 K HN 0.073 nan 8.250 nan 0.000 0.477 58 P HA -0.049 nan 4.420 nan 0.000 0.264 58 P C 0.636 177.825 177.300 -0.185 0.000 1.183 58 P CA 0.921 63.805 63.100 -0.360 0.000 0.763 58 P CB 0.372 31.864 31.700 -0.347 0.000 0.807 59 G N 2.037 110.754 108.800 -0.139 0.000 2.176 59 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.232 59 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.232 59 G C 0.674 175.504 174.900 -0.117 0.000 0.986 59 G CA 0.508 45.600 45.100 -0.013 0.000 0.643 59 G HN 0.698 nan 8.290 nan 0.000 0.522 60 T N -1.712 112.687 114.554 -0.258 0.000 3.043 60 T HA 0.571 4.921 4.350 -0.001 0.000 0.272 60 T C 0.731 175.115 174.700 -0.527 0.000 0.990 60 T CA 0.255 62.075 62.100 -0.467 0.000 0.897 60 T CB 0.133 68.858 68.868 -0.238 0.000 1.111 60 T HN 0.461 nan 8.240 nan 0.000 0.529 61 I N 2.489 122.904 120.570 -0.258 0.000 2.301 61 I HA 0.493 4.662 4.170 -0.001 0.000 0.292 61 I C -0.678 175.524 176.117 0.142 0.000 1.046 61 I CA -1.042 60.239 61.300 -0.031 0.000 1.282 61 I CB 1.054 39.133 38.000 0.132 0.000 1.409 61 I HN 0.159 nan 8.210 nan 0.000 0.484 62 I N 6.825 127.421 120.570 0.042 0.000 2.377 62 I HA 0.466 4.636 4.170 -0.001 0.000 0.293 62 I C 0.170 176.035 176.117 -0.420 0.000 0.987 62 I CA 0.265 61.538 61.300 -0.046 0.000 1.185 62 I CB 1.719 39.757 38.000 0.063 0.000 1.341 62 I HN 0.648 nan 8.210 nan 0.000 0.455 63 T N 4.428 118.534 114.554 -0.745 0.000 2.907 63 T HA 0.752 5.102 4.350 -0.001 0.000 0.292 63 T C -1.082 172.927 174.700 -1.151 0.000 1.043 63 T CA -0.425 61.174 62.100 -0.835 0.000 1.003 63 T CB 0.928 69.358 68.868 -0.731 0.000 1.084 63 T HN 0.235 nan 8.240 nan 0.000 0.483 64 F N 1.547 121.274 119.950 -0.372 0.000 2.569 64 F HA 0.633 5.160 4.527 -0.001 0.000 0.312 64 F C -0.980 174.589 175.800 -0.385 0.000 1.109 64 F CA -1.476 56.299 58.000 -0.375 0.000 0.919 64 F CB 1.935 40.808 39.000 -0.211 0.000 1.211 64 F HN 0.489 nan 8.300 nan 0.000 0.446 65 F N 4.117 124.051 119.950 -0.026 0.000 2.309 65 F HA 0.393 4.920 4.527 -0.001 0.000 0.366 65 F C -2.373 173.281 175.800 -0.244 0.000 1.104 65 F CA -3.371 54.578 58.000 -0.085 0.000 1.179 65 F CB 0.505 39.401 39.000 -0.173 0.000 1.437 65 F HN 0.045 nan 8.300 nan 0.000 0.528 66 P HA 0.111 nan 4.420 nan 0.000 0.288 66 P C -1.167 176.271 177.300 0.229 0.000 1.363 66 P CA -0.315 62.799 63.100 0.025 0.000 0.837 66 P CB 0.355 32.046 31.700 -0.015 0.000 0.981 67 W N 3.210 124.503 121.300 -0.011 0.000 2.278 67 W HA 0.460 5.119 4.660 -0.001 0.000 0.317 67 W C 1.095 177.577 176.519 -0.061 0.000 1.030 67 W CA -1.366 55.962 57.345 -0.028 0.000 1.334 67 W CB -0.033 29.414 29.460 -0.022 0.000 1.215 67 W HN 0.420 nan 8.180 nan 0.000 0.405 68 A N 3.401 126.306 122.820 0.142 0.000 1.915 68 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 68 A C 1.558 179.210 177.584 0.114 0.000 1.198 68 A CA 1.830 53.929 52.037 0.104 0.000 0.647 68 A CB -1.058 18.006 19.000 0.106 0.000 0.825 68 A HN 0.616 nan 8.150 nan 0.000 0.456 69 G N -0.949 107.923 108.800 0.120 0.000 2.343 69 G HA2 0.451 4.410 3.960 -0.001 0.000 0.254 69 G HA3 0.451 4.410 3.960 -0.001 0.000 0.254 69 G C 0.315 175.279 174.900 0.106 0.000 1.277 69 G CA 0.166 45.326 45.100 0.100 0.000 0.909 69 G HN 1.022 nan 8.290 nan 0.000 0.502 70 A N 4.486 127.351 122.820 0.074 0.000 3.030 70 A HA 0.232 4.551 4.320 -0.001 0.000 0.273 70 A C 1.141 178.769 177.584 0.073 0.000 1.841 70 A CA -0.439 51.631 52.037 0.056 0.000 1.479 70 A CB -0.364 18.664 19.000 0.046 0.000 1.048 70 A HN 0.692 nan 8.150 nan 0.000 0.612 71 R N 2.234 122.805 120.500 0.118 0.000 3.701 71 R HA 0.110 4.450 4.340 -0.001 0.000 0.210 71 R C -0.664 175.696 176.300 0.100 0.000 1.598 71 R CA -0.295 55.887 56.100 0.137 0.000 1.427 71 R CB 0.098 30.544 30.300 0.244 0.000 1.339 71 R HN 0.539 nan 8.270 nan 0.000 0.720 72 Q N 1.361 121.196 119.800 0.059 0.000 2.313 72 Q HA 0.145 4.484 4.340 -0.001 0.000 0.266 72 Q C 0.665 176.683 176.000 0.031 0.000 0.989 72 Q CA 0.289 56.111 55.803 0.032 0.000 0.890 72 Q CB 1.599 30.353 28.738 0.027 0.000 1.200 72 Q HN 0.607 nan 8.270 nan 0.000 0.396 73 G N 0.807 109.615 108.800 0.014 0.000 2.537 73 G HA2 0.525 4.484 3.960 -0.001 0.000 0.297 73 G HA3 0.525 4.484 3.960 -0.001 0.000 0.297 73 G C -0.877 174.024 174.900 0.001 0.000 1.310 73 G CA -0.430 44.677 45.100 0.013 0.000 1.027 73 G HN 0.401 nan 8.290 nan 0.000 0.505 74 V N 0.527 120.441 119.914 0.001 0.000 2.531 74 V HA 0.295 4.414 4.120 -0.001 0.000 0.301 74 V C 0.036 176.124 176.094 -0.009 0.000 1.034 74 V CA -0.560 61.739 62.300 -0.001 0.000 0.865 74 V CB 1.546 33.377 31.823 0.013 0.000 0.995 74 V HN 0.578 nan 8.190 nan 0.000 0.424 75 I N 4.546 125.101 120.570 -0.025 0.000 2.598 75 I HA 0.552 4.721 4.170 -0.001 0.000 0.284 75 I C 1.035 177.164 176.117 0.020 0.000 1.140 75 I CA 1.077 62.361 61.300 -0.026 0.000 1.420 75 I CB 0.529 38.477 38.000 -0.086 0.000 1.387 75 I HN 0.858 nan 8.210 nan 0.000 0.553 76 G N 4.830 113.642 108.800 0.020 0.000 2.427 76 G HA2 0.134 4.094 3.960 -0.001 0.000 0.306 76 G HA3 0.134 4.094 3.960 -0.001 0.000 0.306 76 G C -1.608 173.307 174.900 0.025 0.000 1.280 76 G CA -0.760 44.358 45.100 0.030 0.000 0.837 76 G HN 0.408 nan 8.290 nan 0.000 0.482 77 D N 0.076 120.491 120.400 0.025 0.000 2.472 77 D HA 0.410 5.050 4.640 -0.001 0.000 0.237 77 D C 1.355 177.664 176.300 0.015 0.000 1.141 77 D CA 1.959 55.973 54.000 0.024 0.000 0.875 77 D CB 0.871 41.684 40.800 0.021 0.000 1.192 77 D HN 1.732 nan 8.370 nan 0.000 0.450 78 G N 1.405 110.214 108.800 0.014 0.000 2.132 78 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.234 78 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.234 78 G C 0.053 174.951 174.900 -0.005 0.000 0.989 78 G CA -0.018 45.082 45.100 0.000 0.000 0.676 78 G HN 0.529 nan 8.290 nan 0.000 0.522 79 Q N -1.158 118.647 119.800 0.008 0.000 2.456 79 Q HA 0.600 4.939 4.340 -0.001 0.000 0.284 79 Q C -0.201 175.807 176.000 0.012 0.000 1.061 79 Q CA -1.149 54.652 55.803 -0.003 0.000 0.799 79 Q CB 2.680 31.406 28.738 -0.019 0.000 1.445 79 Q HN 0.174 nan 8.270 nan 0.000 0.411 80 V N 1.857 121.759 119.914 -0.019 0.000 2.493 80 V HA 0.006 4.126 4.120 -0.001 0.000 0.292 80 V C 1.070 177.144 176.094 -0.034 0.000 1.016 80 V CA 1.355 63.627 62.300 -0.047 0.000 1.097 80 V CB 0.485 32.220 31.823 -0.146 0.000 0.947 80 V HN 1.065 nan 8.190 nan 0.000 0.479 81 G N 4.449 113.256 108.800 0.011 0.000 2.441 81 G HA2 0.172 4.132 3.960 -0.001 0.000 0.212 81 G HA3 0.172 4.132 3.960 -0.001 0.000 0.212 81 G C 0.326 175.275 174.900 0.082 0.000 1.164 81 G CA 0.389 45.529 45.100 0.066 0.000 0.811 81 G HN 0.543 nan 8.290 nan 0.000 0.535 82 V N 0.439 120.361 119.914 0.013 0.000 2.760 82 V HA 0.473 4.592 4.120 -0.001 0.000 0.309 82 V C -0.768 175.255 176.094 -0.118 0.000 1.077 82 V CA -0.736 61.556 62.300 -0.014 0.000 0.910 82 V CB 2.028 33.830 31.823 -0.034 0.000 1.008 82 V HN 0.034 nan 8.190 nan 0.000 0.424 83 T N 2.737 117.208 114.554 -0.138 0.000 2.767 83 T HA 0.407 4.756 4.350 -0.001 0.000 0.284 83 T C -0.093 174.446 174.700 -0.268 0.000 0.973 83 T CA -0.151 61.784 62.100 -0.275 0.000 0.996 83 T CB 1.387 70.103 68.868 -0.253 0.000 0.927 83 T HN 0.622 nan 8.240 nan 0.000 0.456 84 S N 2.593 118.112 115.700 -0.302 0.000 2.462 84 S HA 0.612 5.081 4.470 -0.001 0.000 0.294 84 S C -1.375 173.097 174.600 -0.214 0.000 1.144 84 S CA -0.609 57.509 58.200 -0.137 0.000 1.088 84 S CB 0.189 63.370 63.200 -0.031 0.000 1.009 84 S HN 0.528 nan 8.310 nan 0.000 0.484 85 Y N 2.309 122.678 120.300 0.114 0.000 2.364 85 Y HA 0.543 5.093 4.550 -0.001 0.000 0.340 85 Y C 0.166 176.057 175.900 -0.015 0.000 0.975 85 Y CA -0.725 57.404 58.100 0.048 0.000 1.089 85 Y CB 1.579 40.023 38.460 -0.026 0.000 1.192 85 Y HN 0.385 nan 8.280 nan 0.000 0.454 86 V N 5.801 125.781 119.914 0.110 0.000 2.472 86 V HA 0.784 4.904 4.120 -0.001 0.000 0.290 86 V C -0.707 175.392 176.094 0.007 0.000 1.037 86 V CA -0.502 61.820 62.300 0.036 0.000 0.908 86 V CB 1.194 33.034 31.823 0.028 0.000 0.985 86 V HN 0.649 nan 8.190 nan 0.000 0.454 87 V N 4.501 124.412 119.914 -0.005 0.000 3.046 87 V HA 0.801 4.921 4.120 -0.001 0.000 0.316 87 V C -2.790 173.335 176.094 0.052 0.000 1.104 87 V CA -2.765 59.556 62.300 0.034 0.000 1.006 87 V CB 1.666 33.524 31.823 0.059 0.000 1.058 87 V HN 0.724 nan 8.190 nan 0.000 0.440 88 P HA 0.181 nan 4.420 nan 0.000 0.270 88 P C -0.748 176.578 177.300 0.044 0.000 1.223 88 P CA -0.258 62.869 63.100 0.044 0.000 0.785 88 P CB 0.278 31.999 31.700 0.035 0.000 0.923 89 K N 1.393 121.808 120.400 0.025 0.000 2.484 89 K HA 0.155 4.475 4.320 -0.001 0.000 0.280 89 K C 1.492 178.110 176.600 0.029 0.000 1.013 89 K CA 1.330 57.630 56.287 0.021 0.000 1.029 89 K CB -0.801 31.706 32.500 0.012 0.000 0.902 89 K HN 0.884 nan 8.250 nan 0.000 0.481 90 G N 1.511 110.332 108.800 0.035 0.000 2.176 90 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.253 90 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.253 90 G C 0.798 175.737 174.900 0.065 0.000 0.979 90 G CA 0.431 45.555 45.100 0.039 0.000 0.641 90 G HN 0.664 nan 8.290 nan 0.000 0.530 91 A N -0.271 122.611 122.820 0.103 0.000 2.251 91 A HA 0.590 4.909 4.320 -0.001 0.000 0.209 91 A C 1.976 179.734 177.584 0.290 0.000 1.187 91 A CA 1.612 53.757 52.037 0.181 0.000 0.823 91 A CB -0.270 18.876 19.000 0.242 0.000 0.846 91 A HN 0.856 nan 8.150 nan 0.000 0.486 92 M N -0.064 119.654 119.600 0.197 0.000 2.080 92 M HA -0.184 4.296 4.480 -0.001 0.000 0.260 92 M C 2.153 178.536 176.300 0.139 0.000 1.068 92 M CA 1.968 57.378 55.300 0.182 0.000 1.109 92 M CB -0.166 32.486 32.600 0.086 0.000 1.342 92 M HN 0.414 nan 8.290 nan 0.000 0.405 93 A N -0.402 122.472 122.820 0.089 0.000 2.015 93 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 93 A C 1.933 179.510 177.584 -0.011 0.000 1.163 93 A CA 1.353 53.408 52.037 0.030 0.000 0.646 93 A CB -1.201 17.815 19.000 0.027 0.000 0.806 93 A HN 0.722 nan 8.150 nan 0.000 0.448 94 F N -0.714 119.158 119.950 -0.131 0.000 2.095 94 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 94 F C 1.906 177.459 175.800 -0.412 0.000 1.104 94 F CA 1.959 59.776 58.000 -0.306 0.000 1.232 94 F CB -0.398 38.343 39.000 -0.431 0.000 0.987 94 F HN 0.387 nan 8.300 nan 0.000 0.475 95 W N 0.948 122.229 121.300 -0.030 0.000 2.418 95 W HA -0.050 4.610 4.660 -0.001 0.000 0.292 95 W C 2.445 178.745 176.519 -0.364 0.000 1.213 95 W CA 1.319 58.549 57.345 -0.192 0.000 1.283 95 W CB -0.554 28.863 29.460 -0.072 0.000 1.119 95 W HN 0.030 nan 8.180 nan 0.000 0.542 96 E N 0.400 120.485 120.200 -0.192 0.000 2.051 96 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 96 E C 2.134 178.622 176.600 -0.187 0.000 0.991 96 E CA 1.110 57.251 56.400 -0.431 0.000 0.799 96 E CB -0.187 29.293 29.700 -0.368 0.000 0.748 96 E HN 0.083 nan 8.360 nan 0.000 0.449 97 K N 0.623 120.909 120.400 -0.189 0.000 2.097 97 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 97 K C 2.114 178.555 176.600 -0.264 0.000 1.050 97 K CA 0.724 56.902 56.287 -0.182 0.000 0.938 97 K CB -0.222 32.156 32.500 -0.205 0.000 0.718 97 K HN 0.060 nan 8.250 nan 0.000 0.442 98 R N 1.108 121.353 120.500 -0.424 0.000 2.066 98 R HA -0.025 4.315 4.340 -0.001 0.000 0.232 98 R C 2.425 178.677 176.300 -0.080 0.000 1.131 98 R CA 0.894 56.765 56.100 -0.382 0.000 0.955 98 R CB -0.241 29.644 30.300 -0.692 0.000 0.851 98 R HN 0.060 nan 8.270 nan 0.000 0.432 99 L N 0.604 121.787 121.223 -0.068 0.000 2.042 99 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 99 L C 2.640 179.569 176.870 0.099 0.000 1.076 99 L CA 1.731 56.586 54.840 0.026 0.000 0.749 99 L CB -0.553 41.461 42.059 -0.074 0.000 0.893 99 L HN 0.420 nan 8.230 nan 0.000 0.432 100 E N 0.686 120.936 120.200 0.084 0.000 2.085 100 E HA -0.299 4.050 4.350 -0.001 0.000 0.194 100 E C 2.244 178.818 176.600 -0.044 0.000 0.994 100 E CA 1.455 57.890 56.400 0.057 0.000 0.801 100 E CB 0.055 29.790 29.700 0.059 0.000 0.743 100 E HN 0.300 nan 8.360 nan 0.000 0.453 101 K N -0.511 119.797 120.400 -0.153 0.000 2.097 101 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 101 K C 1.084 177.450 176.600 -0.390 0.000 1.049 101 K CA 1.245 57.334 56.287 -0.330 0.000 0.933 101 K CB -0.086 32.102 32.500 -0.521 0.000 0.717 101 K HN 0.108 nan 8.250 nan 0.000 0.442 102 F N 1.578 121.492 119.950 -0.060 0.000 2.664 102 F HA 0.193 4.719 4.527 -0.001 0.000 0.301 102 F C 0.059 175.863 175.800 0.006 0.000 1.126 102 F CA -0.201 57.780 58.000 -0.031 0.000 1.373 102 F CB 0.018 38.992 39.000 -0.044 0.000 1.042 102 F HN 0.067 nan 8.300 nan 0.000 0.535 103 N N 0.155 118.923 118.700 0.114 0.000 2.735 103 N HA -0.165 4.575 4.740 -0.001 0.000 0.248 103 N C -0.884 174.699 175.510 0.120 0.000 1.083 103 N CA 0.425 53.528 53.050 0.089 0.000 0.703 103 N CB -1.575 36.953 38.487 0.069 0.000 1.005 103 N HN 0.042 nan 8.380 nan 0.000 0.550 104 V N 1.266 121.274 119.914 0.156 0.000 2.311 104 V HA 0.293 4.412 4.120 -0.001 0.000 0.275 104 V C -1.788 174.417 176.094 0.185 0.000 1.022 104 V CA -1.312 61.098 62.300 0.184 0.000 0.830 104 V CB 1.531 33.493 31.823 0.233 0.000 1.012 104 V HN -0.042 nan 8.190 nan 0.000 0.452 105 P HA 0.236 nan 4.420 nan 0.000 0.268 105 P C -1.177 176.247 177.300 0.207 0.000 1.205 105 P CA 0.200 63.353 63.100 0.088 0.000 0.771 105 P CB 0.219 31.948 31.700 0.049 0.000 0.858 106 Y N -1.212 119.155 120.300 0.112 0.000 2.588 106 Y HA 0.807 5.356 4.550 -0.001 0.000 0.343 106 Y C -0.549 175.426 175.900 0.125 0.000 1.065 106 Y CA -1.121 57.077 58.100 0.163 0.000 1.038 106 Y CB 0.921 39.470 38.460 0.148 0.000 1.297 106 Y HN 0.448 nan 8.280 nan 0.000 0.467 107 T N -0.722 114.024 114.554 0.320 0.000 2.916 107 T HA 0.674 5.024 4.350 -0.001 0.000 0.292 107 T C -1.255 173.646 174.700 0.335 0.000 1.064 107 T CA -1.274 60.954 62.100 0.213 0.000 1.011 107 T CB 2.135 71.075 68.868 0.119 0.000 1.152 107 T HN 0.697 nan 8.240 nan 0.000 0.510 108 K N 1.209 121.756 120.400 0.245 0.000 2.292 108 K HA 0.719 5.038 4.320 -0.001 0.000 0.257 108 K C -0.566 176.138 176.600 0.174 0.000 0.940 108 K CA -0.806 55.621 56.287 0.234 0.000 0.811 108 K CB 1.809 34.438 32.500 0.215 0.000 1.120 108 K HN 0.784 nan 8.250 nan 0.000 0.428 109 I N -1.688 118.997 120.570 0.193 0.000 2.934 109 I HA 0.528 4.698 4.170 -0.001 0.000 0.306 109 I C -1.149 175.095 176.117 0.211 0.000 1.110 109 I CA -0.831 60.564 61.300 0.159 0.000 1.019 109 I CB 2.461 40.528 38.000 0.112 0.000 1.227 109 I HN 0.578 nan 8.210 nan 0.000 0.434 110 E N 3.853 124.151 120.200 0.164 0.000 2.222 110 E HA 0.635 4.985 4.350 -0.001 0.000 0.267 110 E C -1.427 175.261 176.600 0.146 0.000 0.884 110 E CA -0.897 55.616 56.400 0.188 0.000 0.764 110 E CB 1.855 31.626 29.700 0.118 0.000 1.169 110 E HN 0.799 nan 8.360 nan 0.000 0.413 111 R N 2.706 123.333 120.500 0.211 0.000 2.643 111 R HA 0.361 4.701 4.340 -0.001 0.000 0.269 111 R C -0.894 175.550 176.300 0.240 0.000 1.037 111 R CA -0.731 55.423 56.100 0.090 0.000 0.894 111 R CB 0.384 30.676 30.300 -0.013 0.000 1.238 111 R HN 0.540 nan 8.270 nan 0.000 0.459 112 F N 1.380 121.383 119.950 0.088 0.000 3.079 112 F HA -0.217 4.310 4.527 -0.001 0.000 0.274 112 F C 1.424 177.266 175.800 0.070 0.000 0.940 112 F CA 1.789 59.831 58.000 0.071 0.000 0.932 112 F CB -1.511 37.524 39.000 0.057 0.000 0.891 112 F HN 1.209 nan 8.300 nan 0.000 0.722 113 G N -0.711 108.186 108.800 0.161 0.000 2.162 113 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 113 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 113 G C 0.071 175.032 174.900 0.101 0.000 0.976 113 G CA 0.374 45.542 45.100 0.113 0.000 0.655 113 G HN 0.548 nan 8.290 nan 0.000 0.533 114 E N 0.114 120.400 120.200 0.142 0.000 2.207 114 E HA 0.525 4.874 4.350 -0.001 0.000 0.270 114 E C -0.477 176.142 176.600 0.032 0.000 0.927 114 E CA -0.926 55.494 56.400 0.033 0.000 0.799 114 E CB 1.085 30.754 29.700 -0.051 0.000 1.172 114 E HN 0.137 nan 8.360 nan 0.000 0.404 115 Q N 1.680 121.427 119.800 -0.088 0.000 2.257 115 Q HA 0.347 4.686 4.340 -0.001 0.000 0.255 115 Q C -1.160 174.736 176.000 -0.173 0.000 0.920 115 Q CA -0.119 55.675 55.803 -0.015 0.000 0.927 115 Q CB 0.737 29.481 28.738 0.009 0.000 1.229 115 Q HN 0.461 nan 8.270 nan 0.000 0.433 116 Y N -0.252 120.093 120.300 0.075 0.000 2.446 116 Y HA 0.428 4.977 4.550 -0.001 0.000 0.345 116 Y C 0.006 175.979 175.900 0.122 0.000 0.984 116 Y CA -1.001 57.150 58.100 0.085 0.000 1.058 116 Y CB 1.819 40.316 38.460 0.062 0.000 1.220 116 Y HN 0.226 nan 8.280 nan 0.000 0.455 117 V N 4.141 124.227 119.914 0.287 0.000 2.383 117 V HA 0.290 4.410 4.120 -0.001 0.000 0.275 117 V C -0.365 175.989 176.094 0.434 0.000 1.036 117 V CA -0.751 61.730 62.300 0.302 0.000 0.889 117 V CB 0.982 32.885 31.823 0.134 0.000 0.985 117 V HN 0.633 nan 8.190 nan 0.000 0.459 118 E N 5.462 125.909 120.200 0.412 0.000 2.175 118 E HA 0.670 5.019 4.350 -0.001 0.000 0.278 118 E C -0.835 176.045 176.600 0.466 0.000 0.969 118 E CA -0.215 56.366 56.400 0.302 0.000 0.796 118 E CB 2.358 32.150 29.700 0.154 0.000 1.104 118 E HN 0.555 nan 8.360 nan 0.000 0.395 119 F N -1.088 118.968 119.950 0.177 0.000 2.741 119 F HA 0.525 5.052 4.527 -0.001 0.000 0.313 119 F C -1.054 174.844 175.800 0.163 0.000 1.153 119 F CA -1.287 56.823 58.000 0.183 0.000 0.931 119 F CB 1.014 40.153 39.000 0.232 0.000 1.335 119 F HN -0.020 nan 8.300 nan 0.000 0.460 120 D N 1.018 121.556 120.400 0.229 0.000 2.228 120 D HA 0.293 4.933 4.640 -0.001 0.000 0.247 120 D C -0.816 175.438 176.300 -0.077 0.000 0.995 120 D CA 0.012 54.048 54.000 0.059 0.000 0.903 120 D CB 1.623 42.467 40.800 0.073 0.000 1.205 120 D HN 0.683 nan 8.370 nan 0.000 0.459 121 D N -0.159 120.051 120.400 -0.316 0.000 2.433 121 D HA 0.165 4.804 4.640 -0.001 0.000 0.255 121 D C -1.984 173.892 176.300 -0.707 0.000 1.226 121 D CA -1.333 52.104 54.000 -0.938 0.000 1.015 121 D CB 0.156 40.542 40.800 -0.690 0.000 1.091 121 D HN -0.035 nan 8.370 nan 0.000 0.527 122 P HA -0.037 nan 4.420 nan 0.000 0.225 122 P C 0.144 177.133 177.300 -0.519 0.000 1.148 122 P CA 1.253 63.959 63.100 -0.657 0.000 0.779 122 P CB -0.074 31.154 31.700 -0.788 0.000 0.780 123 H N -3.045 115.914 119.070 -0.184 0.000 2.672 123 H HA 0.421 4.977 4.556 -0.001 0.000 0.277 123 H C 1.279 176.545 175.328 -0.104 0.000 1.074 123 H CA 0.243 56.222 56.048 -0.115 0.000 1.173 123 H CB 0.320 30.018 29.762 -0.107 0.000 1.558 123 H HN 0.065 nan 8.280 nan 0.000 0.539 124 G N 0.880 109.646 108.800 -0.057 0.000 2.179 124 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 124 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 124 G C 0.145 174.956 174.900 -0.148 0.000 0.990 124 G CA -0.366 44.693 45.100 -0.068 0.000 0.646 124 G HN 0.205 nan 8.290 nan 0.000 0.517 125 L N 2.195 123.351 121.223 -0.111 0.000 2.490 125 L HA 0.284 4.623 4.340 -0.001 0.000 0.274 125 L C 0.651 177.462 176.870 -0.098 0.000 1.201 125 L CA -0.546 54.218 54.840 -0.127 0.000 0.869 125 L CB 0.289 42.364 42.059 0.026 0.000 1.123 125 L HN 0.149 nan 8.230 nan 0.000 0.484 126 H N 4.263 123.307 119.070 -0.043 0.000 2.668 126 H HA 0.438 4.993 4.556 -0.001 0.000 0.303 126 H C -0.322 174.928 175.328 -0.130 0.000 1.074 126 H CA -0.465 55.532 56.048 -0.085 0.000 1.406 126 H CB 1.122 30.849 29.762 -0.059 0.000 1.442 126 H HN 0.231 nan 8.280 nan 0.000 0.482 127 L N 2.540 123.665 121.223 -0.162 0.000 2.301 127 L HA 0.419 4.758 4.340 -0.001 0.000 0.264 127 L C 0.273 176.882 176.870 -0.435 0.000 1.016 127 L CA -0.667 53.986 54.840 -0.313 0.000 0.821 127 L CB 1.868 43.605 42.059 -0.536 0.000 1.346 127 L HN 0.746 nan 8.230 nan 0.000 0.429 128 E N 0.529 120.630 120.200 -0.164 0.000 2.413 128 E HA 0.680 5.030 4.350 -0.001 0.000 0.277 128 E C -1.544 175.216 176.600 0.267 0.000 0.958 128 E CA -0.753 55.686 56.400 0.065 0.000 0.779 128 E CB 2.316 32.098 29.700 0.138 0.000 1.278 128 E HN 0.368 nan 8.360 nan 0.000 0.456 129 I N 1.832 122.607 120.570 0.342 0.000 2.509 129 I HA 0.492 4.662 4.170 -0.001 0.000 0.293 129 I C -0.996 175.170 176.117 0.081 0.000 1.020 129 I CA -1.218 60.197 61.300 0.193 0.000 1.088 129 I CB 2.082 40.127 38.000 0.076 0.000 1.267 129 I HN 0.428 nan 8.210 nan 0.000 0.430 130 V N 5.975 125.871 119.914 -0.030 0.000 2.962 130 V HA 0.455 4.575 4.120 -0.001 0.000 0.313 130 V C -0.964 175.061 176.094 -0.115 0.000 1.099 130 V CA -0.369 61.795 62.300 -0.227 0.000 0.971 130 V CB 2.563 34.095 31.823 -0.485 0.000 1.028 130 V HN 0.755 nan 8.190 nan 0.000 0.430 131 E N 5.058 125.190 120.200 -0.114 0.000 2.174 131 E HA 0.658 5.008 4.350 -0.001 0.000 0.282 131 E C -0.906 175.666 176.600 -0.047 0.000 0.992 131 E CA -0.441 55.934 56.400 -0.043 0.000 0.803 131 E CB 1.351 31.044 29.700 -0.013 0.000 1.090 131 E HN 0.504 nan 8.360 nan 0.000 0.396 132 R N 2.117 122.605 120.500 -0.020 0.000 2.626 132 R HA 0.099 4.439 4.340 -0.001 0.000 0.274 132 R C 0.185 176.485 176.300 0.001 0.000 1.031 132 R CA -0.719 55.374 56.100 -0.013 0.000 0.898 132 R CB 1.444 31.736 30.300 -0.013 0.000 1.222 132 R HN 0.459 nan 8.270 nan 0.000 0.455 133 E N 1.626 121.827 120.200 0.002 0.000 2.107 133 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 133 E C -0.094 176.510 176.600 0.007 0.000 0.982 133 E CA 1.127 57.531 56.400 0.006 0.000 0.809 133 E CB 0.220 29.923 29.700 0.005 0.000 0.756 133 E HN 0.492 nan 8.360 nan 0.000 0.459 134 E N -0.334 119.870 120.200 0.006 0.000 2.442 134 E HA 0.264 4.613 4.350 -0.001 0.000 0.262 134 E C -0.399 176.206 176.600 0.009 0.000 1.004 134 E CA 0.660 57.064 56.400 0.008 0.000 0.928 134 E CB 0.139 29.844 29.700 0.008 0.000 0.937 134 E HN 0.363 nan 8.360 nan 0.000 0.446 135 G N 3.175 111.981 108.800 0.009 0.000 3.069 135 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.686 135 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.686 135 G C -0.899 174.006 174.900 0.008 0.000 1.161 135 G CA -0.582 44.523 45.100 0.008 0.000 0.804 135 G HN 0.577 nan 8.290 nan 0.000 0.608 136 E N 0.818 121.023 120.200 0.007 0.000 2.392 136 E HA 0.459 4.809 4.350 -0.001 0.000 0.264 136 E C 1.142 177.750 176.600 0.013 0.000 1.024 136 E CA 0.167 56.573 56.400 0.010 0.000 0.903 136 E CB 0.994 30.700 29.700 0.009 0.000 0.963 136 E HN 1.228 nan 8.360 nan 0.000 0.432 137 A N 3.324 126.154 122.820 0.017 0.000 2.561 137 A HA -0.076 4.243 4.320 -0.001 0.000 0.234 137 A C 0.313 177.917 177.584 0.035 0.000 1.055 137 A CA -0.131 51.921 52.037 0.024 0.000 0.756 137 A CB 0.015 19.027 19.000 0.020 0.000 0.986 137 A HN 0.603 nan 8.150 nan 0.000 0.505 138 N N 0.925 119.654 118.700 0.049 0.000 2.414 138 N HA 0.204 4.943 4.740 -0.001 0.000 0.256 138 N C 0.824 176.395 175.510 0.102 0.000 1.029 138 N CA 0.347 53.443 53.050 0.077 0.000 0.948 138 N CB 0.880 39.416 38.487 0.083 0.000 1.102 138 N HN 0.593 nan 8.380 nan 0.000 0.496 139 T N 0.210 114.836 114.554 0.121 0.000 3.144 139 T HA 0.044 4.394 4.350 -0.001 0.000 0.249 139 T C 0.498 175.306 174.700 0.180 0.000 1.089 139 T CA -0.580 61.588 62.100 0.114 0.000 0.989 139 T CB -0.423 68.497 68.868 0.086 0.000 0.992 139 T HN 0.505 nan 8.240 nan 0.000 0.540 140 W N 4.770 126.085 121.300 0.024 0.000 2.605 140 W HA 0.279 4.939 4.660 -0.001 0.000 0.327 140 W C -0.500 176.066 176.519 0.078 0.000 1.332 140 W CA -0.440 56.932 57.345 0.044 0.000 1.403 140 W CB 0.406 29.882 29.460 0.026 0.000 1.452 140 W HN 0.237 nan 8.180 nan 0.000 0.503 141 T N 3.860 118.240 114.554 -0.290 0.000 2.771 141 T HA 0.506 4.855 4.350 -0.001 0.000 0.291 141 T C -1.150 173.374 174.700 -0.294 0.000 0.954 141 T CA -0.378 61.590 62.100 -0.220 0.000 1.045 141 T CB 1.523 70.279 68.868 -0.186 0.000 0.917 141 T HN 0.307 nan 8.240 nan 0.000 0.484 142 F N 2.025 121.825 119.950 -0.249 0.000 2.605 142 F HA 0.549 5.076 4.527 -0.001 0.000 0.320 142 F C 0.765 176.539 175.800 -0.044 0.000 1.159 142 F CA 0.476 58.379 58.000 -0.161 0.000 0.999 142 F CB 1.250 40.243 39.000 -0.011 0.000 1.258 142 F HN 1.160 nan 8.300 nan 0.000 0.464 143 G N 4.935 113.465 108.800 -0.449 0.000 2.611 143 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.301 143 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.301 143 G C 0.705 175.549 174.900 -0.092 0.000 1.233 143 G CA 0.656 45.611 45.100 -0.242 0.000 0.993 143 G HN 0.722 nan 8.290 nan 0.000 0.553 144 E N -0.124 120.078 120.200 0.003 0.000 2.489 144 E HA 0.257 4.607 4.350 -0.001 0.000 0.193 144 E C 0.517 177.159 176.600 0.070 0.000 1.057 144 E CA 0.052 56.481 56.400 0.049 0.000 0.866 144 E CB 0.325 30.085 29.700 0.099 0.000 0.916 144 E HN 0.283 nan 8.360 nan 0.000 0.500 145 V N 2.548 122.499 119.914 0.061 0.000 2.427 145 V HA 0.089 4.208 4.120 -0.001 0.000 0.268 145 V C 0.513 176.555 176.094 -0.087 0.000 1.046 145 V CA -0.108 62.176 62.300 -0.026 0.000 0.970 145 V CB 0.670 32.588 31.823 0.158 0.000 1.001 145 V HN 0.172 nan 8.190 nan 0.000 0.476 146 T N 2.967 117.392 114.554 -0.215 0.000 2.930 146 T HA 0.503 4.853 4.350 -0.001 0.000 0.290 146 T C -2.220 172.406 174.700 -0.123 0.000 1.052 146 T CA -2.233 59.777 62.100 -0.151 0.000 1.017 146 T CB 2.212 70.980 68.868 -0.166 0.000 1.137 146 T HN 0.285 nan 8.240 nan 0.000 0.511 147 P HA -0.060 nan 4.420 nan 0.000 0.222 147 P C 1.074 178.348 177.300 -0.044 0.000 1.147 147 P CA 0.915 63.999 63.100 -0.028 0.000 0.790 147 P CB -0.056 31.637 31.700 -0.012 0.000 0.780 148 D N -0.673 119.675 120.400 -0.087 0.000 2.312 148 D HA -0.095 4.544 4.640 -0.001 0.000 0.211 148 D C 1.411 177.648 176.300 -0.106 0.000 0.964 148 D CA 1.179 55.128 54.000 -0.086 0.000 0.877 148 D CB -0.701 40.042 40.800 -0.094 0.000 0.924 148 D HN 0.242 nan 8.370 nan 0.000 0.515 149 V N -3.954 115.849 119.914 -0.185 0.000 3.485 149 V HA 0.564 4.684 4.120 -0.001 0.000 0.280 149 V C 1.057 177.227 176.094 0.127 0.000 1.495 149 V CA -0.142 62.048 62.300 -0.183 0.000 1.018 149 V CB -0.380 30.920 31.823 -0.871 0.000 0.818 149 V HN 0.229 nan 8.190 nan 0.000 0.436 150 A N 1.241 124.110 122.820 0.081 0.000 2.498 150 A HA 0.496 4.815 4.320 -0.001 0.000 0.239 150 A C 0.242 177.951 177.584 0.209 0.000 1.068 150 A CA -0.145 52.034 52.037 0.237 0.000 0.766 150 A CB -0.370 18.718 19.000 0.148 0.000 1.003 150 A HN 0.523 nan 8.150 nan 0.000 0.497 151 I N 2.233 122.903 120.570 0.166 0.000 2.742 151 I HA -0.082 4.088 4.170 -0.001 0.000 0.287 151 I C 1.303 177.430 176.117 0.016 0.000 1.186 151 I CA 0.518 61.804 61.300 -0.022 0.000 1.417 151 I CB 0.457 38.341 38.000 -0.194 0.000 1.377 151 I HN 0.773 nan 8.210 nan 0.000 0.556 152 K N 4.657 125.065 120.400 0.013 0.000 2.365 152 K HA 0.242 4.561 4.320 -0.001 0.000 0.197 152 K C 0.876 177.457 176.600 -0.032 0.000 1.042 152 K CA 0.326 56.616 56.287 0.005 0.000 0.987 152 K CB 0.267 32.775 32.500 0.013 0.000 0.779 152 K HN 0.947 nan 8.250 nan 0.000 0.484 153 G N 0.397 109.170 108.800 -0.045 0.000 2.352 153 G HA2 0.056 4.016 3.960 -0.001 0.000 0.283 153 G HA3 0.056 4.016 3.960 -0.001 0.000 0.283 153 G C -1.566 173.260 174.900 -0.124 0.000 1.308 153 G CA -1.162 43.842 45.100 -0.159 0.000 0.892 153 G HN -0.042 nan 8.290 nan 0.000 0.504 154 F N 1.425 121.351 119.950 -0.039 0.000 2.529 154 F HA 0.456 4.982 4.527 -0.001 0.000 0.365 154 F C 1.795 177.528 175.800 -0.110 0.000 1.102 154 F CA 0.880 58.771 58.000 -0.183 0.000 1.271 154 F CB 1.206 40.043 39.000 -0.272 0.000 1.120 154 F HN 0.637 nan 8.300 nan 0.000 0.579 155 G N 0.799 109.655 108.800 0.092 0.000 2.551 155 G HA2 0.415 4.374 3.960 -0.001 0.000 0.216 155 G HA3 0.415 4.374 3.960 -0.001 0.000 0.216 155 G C 0.670 175.590 174.900 0.034 0.000 1.137 155 G CA 0.551 45.686 45.100 0.059 0.000 0.798 155 G HN 1.160 nan 8.290 nan 0.000 0.536 156 G N -1.507 107.285 108.800 -0.013 0.000 2.334 156 G HA2 0.568 4.528 3.960 -0.001 0.000 0.249 156 G HA3 0.568 4.528 3.960 -0.001 0.000 0.249 156 G C -1.329 173.439 174.900 -0.220 0.000 1.327 156 G CA 0.038 45.083 45.100 -0.092 0.000 0.979 156 G HN 1.387 nan 8.290 nan 0.000 0.471 157 A N -1.703 121.007 122.820 -0.184 0.000 2.608 157 A HA 0.847 5.166 4.320 -0.001 0.000 0.292 157 A C -0.694 176.822 177.584 -0.113 0.000 1.066 157 A CA 0.412 52.318 52.037 -0.219 0.000 0.676 157 A CB 1.336 20.136 19.000 -0.334 0.000 1.277 157 A HN 1.487 nan 8.150 nan 0.000 0.413 158 T N 2.103 116.601 114.554 -0.094 0.000 2.770 158 T HA 0.567 4.917 4.350 -0.001 0.000 0.283 158 T C -0.325 174.401 174.700 0.043 0.000 0.988 158 T CA -0.143 61.949 62.100 -0.014 0.000 0.957 158 T CB 0.270 69.121 68.868 -0.028 0.000 0.930 158 T HN 0.447 nan 8.240 nan 0.000 0.443 159 L N 3.967 125.253 121.223 0.105 0.000 2.307 159 L HA 0.551 4.891 4.340 -0.001 0.000 0.282 159 L C -0.299 176.649 176.870 0.129 0.000 1.051 159 L CA -0.912 54.001 54.840 0.120 0.000 0.804 159 L CB 0.924 43.086 42.059 0.172 0.000 1.197 159 L HN 0.398 nan 8.230 nan 0.000 0.431 160 L N 2.833 124.113 121.223 0.096 0.000 2.301 160 L HA 0.373 4.712 4.340 -0.001 0.000 0.278 160 L C 0.036 176.944 176.870 0.063 0.000 1.022 160 L CA -0.025 54.863 54.840 0.080 0.000 0.854 160 L CB 1.487 43.585 42.059 0.065 0.000 1.226 160 L HN 0.588 nan 8.230 nan 0.000 0.429 161 S N 1.539 117.276 115.700 0.063 0.000 2.509 161 S HA 0.278 4.748 4.470 -0.001 0.000 0.297 161 S C 0.860 175.481 174.600 0.036 0.000 1.118 161 S CA -0.565 57.663 58.200 0.046 0.000 1.074 161 S CB 1.627 64.861 63.200 0.055 0.000 1.038 161 S HN 0.708 nan 8.310 nan 0.000 0.498 162 E N 1.826 122.043 120.200 0.028 0.000 2.274 162 E HA -0.009 4.341 4.350 -0.001 0.000 0.194 162 E C 0.010 176.628 176.600 0.030 0.000 0.996 162 E CA 0.699 57.115 56.400 0.026 0.000 0.840 162 E CB 0.151 29.864 29.700 0.023 0.000 0.772 162 E HN 0.611 nan 8.360 nan 0.000 0.491 163 Q N -0.462 119.362 119.800 0.040 0.000 3.429 163 Q HA 0.135 4.475 4.340 -0.001 0.000 0.237 163 Q C -2.294 173.740 176.000 0.058 0.000 0.932 163 Q CA -1.363 54.468 55.803 0.046 0.000 0.731 163 Q CB 1.603 30.375 28.738 0.056 0.000 1.383 163 Q HN 0.009 nan 8.270 nan 0.000 0.446 164 P HA -0.189 nan 4.420 nan 0.000 0.218 164 P C 0.557 177.908 177.300 0.085 0.000 1.148 164 P CA 1.260 64.405 63.100 0.075 0.000 0.822 164 P CB 0.414 32.158 31.700 0.073 0.000 0.784 165 D N -0.669 119.775 120.400 0.074 0.000 2.144 165 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 165 D C 1.863 178.214 176.300 0.085 0.000 0.984 165 D CA 1.101 55.147 54.000 0.078 0.000 0.834 165 D CB -0.309 40.527 40.800 0.059 0.000 0.955 165 D HN 0.167 nan 8.370 nan 0.000 0.465 166 K N 0.006 120.460 120.400 0.091 0.000 2.062 166 K HA 0.004 4.323 4.320 -0.001 0.000 0.205 166 K C 2.129 178.803 176.600 0.123 0.000 1.051 166 K CA 0.852 57.220 56.287 0.135 0.000 0.941 166 K CB -0.589 32.021 32.500 0.183 0.000 0.719 166 K HN 0.141 nan 8.250 nan 0.000 0.440 167 T N 1.697 116.296 114.554 0.075 0.000 2.788 167 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 167 T C 2.050 176.741 174.700 -0.015 0.000 1.044 167 T CA 1.383 63.494 62.100 0.018 0.000 1.139 167 T CB -0.198 68.684 68.868 0.023 0.000 0.867 167 T HN 0.300 nan 8.240 nan 0.000 0.454 168 A N 1.788 124.620 122.820 0.019 0.000 1.902 168 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 168 A C 2.208 179.753 177.584 -0.065 0.000 1.181 168 A CA 1.851 53.872 52.037 -0.028 0.000 0.623 168 A CB -0.765 18.341 19.000 0.177 0.000 0.818 168 A HN 0.417 nan 8.150 nan 0.000 0.443 169 D N -0.264 120.157 120.400 0.035 0.000 2.104 169 D HA -0.158 4.482 4.640 -0.001 0.000 0.194 169 D C 1.851 178.175 176.300 0.040 0.000 0.994 169 D CA 1.504 55.540 54.000 0.059 0.000 0.830 169 D CB -0.323 40.539 40.800 0.103 0.000 0.959 169 D HN 0.261 nan 8.370 nan 0.000 0.452 170 L N 0.532 121.787 121.223 0.054 0.000 2.012 170 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 170 L C 2.383 179.211 176.870 -0.070 0.000 1.073 170 L CA 1.537 56.405 54.840 0.048 0.000 0.748 170 L CB -0.758 41.322 42.059 0.036 0.000 0.891 170 L HN 0.116 nan 8.230 nan 0.000 0.431 171 L N -0.775 120.325 121.223 -0.204 0.000 2.046 171 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 171 L C 2.627 179.297 176.870 -0.334 0.000 1.077 171 L CA 1.826 56.435 54.840 -0.384 0.000 0.747 171 L CB -0.501 41.148 42.059 -0.683 0.000 0.896 171 L HN 0.445 nan 8.230 nan 0.000 0.432 172 E N -0.142 119.890 120.200 -0.280 0.000 2.076 172 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 172 E C 1.499 178.084 176.600 -0.025 0.000 0.979 172 E CA 0.819 57.175 56.400 -0.073 0.000 0.807 172 E CB 0.305 30.058 29.700 0.089 0.000 0.761 172 E HN 0.439 nan 8.360 nan 0.000 0.454 173 N N -0.478 118.217 118.700 -0.008 0.000 2.254 173 N HA 0.125 4.865 4.740 -0.001 0.000 0.190 173 N C 1.291 176.815 175.510 0.024 0.000 1.107 173 N CA 0.323 53.388 53.050 0.025 0.000 0.869 173 N CB 0.940 39.466 38.487 0.066 0.000 0.983 173 N HN 0.242 nan 8.380 nan 0.000 0.487 174 I N 0.187 120.768 120.570 0.019 0.000 3.812 174 I HA 0.110 4.279 4.170 -0.001 0.000 0.292 174 I C 1.696 177.807 176.117 -0.011 0.000 1.206 174 I CA 0.346 61.661 61.300 0.026 0.000 1.370 174 I CB 0.254 38.348 38.000 0.157 0.000 1.328 174 I HN -0.091 nan 8.210 nan 0.000 0.453 175 M N 0.257 119.863 119.600 0.009 0.000 2.541 175 M HA 0.328 4.808 4.480 -0.001 0.000 0.252 175 M C 1.417 177.718 176.300 0.002 0.000 1.125 175 M CA 0.933 56.266 55.300 0.054 0.000 1.091 175 M CB -0.127 32.311 32.600 -0.271 0.000 1.420 175 M HN 0.358 nan 8.290 nan 0.000 0.486 176 G N 2.325 111.089 108.800 -0.060 0.000 2.160 176 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.251 176 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.251 176 G C -0.225 174.658 174.900 -0.028 0.000 1.008 176 G CA -0.221 44.849 45.100 -0.051 0.000 0.724 176 G HN 0.334 nan 8.290 nan 0.000 0.514 177 L N 0.561 121.754 121.223 -0.050 0.000 2.436 177 L HA 0.465 4.804 4.340 -0.001 0.000 0.265 177 L C 0.746 177.684 176.870 0.113 0.000 1.168 177 L CA -0.136 54.711 54.840 0.012 0.000 0.815 177 L CB 0.622 42.669 42.059 -0.020 0.000 1.109 177 L HN 0.100 nan 8.230 nan 0.000 0.462 178 E N 2.196 122.469 120.200 0.122 0.000 2.259 178 E HA 0.175 4.524 4.350 -0.001 0.000 0.281 178 E C -0.283 176.398 176.600 0.135 0.000 1.027 178 E CA -0.527 55.941 56.400 0.114 0.000 0.838 178 E CB 0.998 30.726 29.700 0.046 0.000 1.066 178 E HN 0.304 nan 8.360 nan 0.000 0.401 179 R N 2.708 123.256 120.500 0.079 0.000 2.370 179 R HA 0.098 4.437 4.340 -0.001 0.000 0.309 179 R C 0.621 176.807 176.300 -0.190 0.000 1.059 179 R CA -0.132 55.837 56.100 -0.219 0.000 0.981 179 R CB 0.397 30.620 30.300 -0.128 0.000 0.972 179 R HN 0.280 nan 8.270 nan 0.000 0.437 180 V N 3.766 123.513 119.914 -0.279 0.000 2.374 180 V HA 0.263 4.383 4.120 -0.001 0.000 0.241 180 V C 1.135 177.162 176.094 -0.111 0.000 1.034 180 V CA 1.466 63.659 62.300 -0.178 0.000 1.037 180 V CB -0.116 31.561 31.823 -0.243 0.000 0.682 180 V HN 1.050 nan 8.190 nan 0.000 0.463 181 G N -0.672 108.054 108.800 -0.125 0.000 2.324 181 G HA2 0.299 4.258 3.960 -0.001 0.000 0.293 181 G HA3 0.299 4.258 3.960 -0.001 0.000 0.293 181 G C -1.705 173.313 174.900 0.196 0.000 1.297 181 G CA -0.871 44.258 45.100 0.049 0.000 0.853 181 G HN 0.113 nan 8.290 nan 0.000 0.535 182 K N -0.095 120.450 120.400 0.242 0.000 2.318 182 K HA 0.712 5.031 4.320 -0.001 0.000 0.249 182 K C -0.944 175.733 176.600 0.129 0.000 0.942 182 K CA -0.758 55.679 56.287 0.251 0.000 0.808 182 K CB 2.778 35.349 32.500 0.118 0.000 1.189 182 K HN 0.592 nan 8.250 nan 0.000 0.428 183 E N 0.778 120.965 120.200 -0.022 0.000 2.354 183 E HA 0.316 4.665 4.350 -0.001 0.000 0.283 183 E C -0.070 176.451 176.600 -0.131 0.000 0.938 183 E CA -0.078 56.160 56.400 -0.271 0.000 0.777 183 E CB 1.391 30.583 29.700 -0.846 0.000 1.222 183 E HN 0.704 nan 8.360 nan 0.000 0.423 184 G N 4.271 113.013 108.800 -0.097 0.000 2.622 184 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.307 184 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.307 184 G C 0.450 175.281 174.900 -0.116 0.000 1.226 184 G CA 0.684 45.739 45.100 -0.074 0.000 0.997 184 G HN 0.663 nan 8.290 nan 0.000 0.551 185 D N 0.487 120.719 120.400 -0.280 0.000 2.395 185 D HA 0.456 5.096 4.640 -0.001 0.000 0.226 185 D C -0.057 175.900 176.300 -0.572 0.000 1.146 185 D CA -0.109 53.625 54.000 -0.444 0.000 0.830 185 D CB -0.215 40.254 40.800 -0.551 0.000 0.958 185 D HN 0.193 nan 8.370 nan 0.000 0.501 186 F N -0.633 119.351 119.950 0.058 0.000 2.546 186 F HA 0.442 4.969 4.527 -0.001 0.000 0.320 186 F C -0.030 175.897 175.800 0.211 0.000 1.076 186 F CA -1.291 56.800 58.000 0.151 0.000 0.928 186 F CB 1.728 40.877 39.000 0.248 0.000 1.189 186 F HN -0.370 nan 8.300 nan 0.000 0.465 187 V N 3.563 123.714 119.914 0.395 0.000 2.555 187 V HA 0.643 4.762 4.120 -0.001 0.000 0.302 187 V C -0.880 175.285 176.094 0.120 0.000 1.038 187 V CA -0.644 61.797 62.300 0.234 0.000 0.887 187 V CB 1.739 33.643 31.823 0.134 0.000 0.991 187 V HN 0.835 nan 8.190 nan 0.000 0.434 188 R N 4.928 125.326 120.500 -0.171 0.000 2.514 188 R HA 0.577 4.916 4.340 -0.001 0.000 0.301 188 R C -1.915 174.070 176.300 -0.524 0.000 0.962 188 R CA -0.394 55.480 56.100 -0.377 0.000 0.882 188 R CB 1.454 31.200 30.300 -0.923 0.000 1.143 188 R HN 0.741 nan 8.270 nan 0.000 0.452 189 Y N 1.776 122.016 120.300 -0.100 0.000 2.524 189 Y HA 0.495 5.044 4.550 -0.001 0.000 0.344 189 Y C -0.088 175.770 175.900 -0.071 0.000 1.012 189 Y CA -0.900 57.161 58.100 -0.066 0.000 1.068 189 Y CB 2.042 40.481 38.460 -0.035 0.000 1.249 189 Y HN 0.436 nan 8.280 nan 0.000 0.468 190 R N 1.228 121.789 120.500 0.101 0.000 2.575 190 R HA 0.608 4.947 4.340 -0.001 0.000 0.293 190 R C -0.926 175.410 176.300 0.060 0.000 0.983 190 R CA -0.542 55.588 56.100 0.049 0.000 0.887 190 R CB 1.347 31.647 30.300 0.000 0.000 1.184 190 R HN 0.864 nan 8.270 nan 0.000 0.445 191 S N 2.332 118.067 115.700 0.057 0.000 2.693 191 S HA 0.439 4.908 4.470 -0.001 0.000 0.276 191 S C 0.900 175.525 174.600 0.042 0.000 1.192 191 S CA -0.273 57.957 58.200 0.049 0.000 0.994 191 S CB 1.769 65.013 63.200 0.073 0.000 1.012 191 S HN 0.722 nan 8.310 nan 0.000 0.550 192 A N 0.609 123.453 122.820 0.040 0.000 2.169 192 A HA 0.440 4.759 4.320 -0.001 0.000 0.212 192 A C 1.280 178.884 177.584 0.032 0.000 1.153 192 A CA 0.402 52.457 52.037 0.031 0.000 0.756 192 A CB -1.250 17.765 19.000 0.026 0.000 0.813 192 A HN 1.085 nan 8.150 nan 0.000 0.471 193 G N 0.057 108.882 108.800 0.041 0.000 2.683 193 G HA2 0.290 4.249 3.960 -0.001 0.000 0.260 193 G HA3 0.290 4.249 3.960 -0.001 0.000 0.260 193 G C 0.234 175.152 174.900 0.029 0.000 1.238 193 G CA 0.414 45.536 45.100 0.036 0.000 0.934 193 G HN 0.371 nan 8.290 nan 0.000 0.534 194 D N -2.047 118.367 120.400 0.023 0.000 2.363 194 D HA 0.228 4.867 4.640 -0.001 0.000 0.214 194 D C 0.198 176.509 176.300 0.018 0.000 1.093 194 D CA -0.243 53.767 54.000 0.018 0.000 0.837 194 D CB 0.349 41.157 40.800 0.013 0.000 0.948 194 D HN 0.171 nan 8.370 nan 0.000 0.507 195 I N -1.360 119.224 120.570 0.024 0.000 2.908 195 I HA 0.475 4.645 4.170 -0.001 0.000 0.300 195 I C 0.307 176.451 176.117 0.046 0.000 1.385 195 I CA 0.106 61.421 61.300 0.026 0.000 1.004 195 I CB 2.059 40.063 38.000 0.006 0.000 1.309 195 I HN 0.109 nan 8.210 nan 0.000 0.449 196 G N 4.649 113.492 108.800 0.072 0.000 2.323 196 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.292 196 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.292 196 G C 0.161 175.091 174.900 0.050 0.000 1.040 196 G CA 0.826 45.974 45.100 0.081 0.000 0.942 196 G HN 1.092 nan 8.290 nan 0.000 0.506 197 N N -2.008 116.723 118.700 0.052 0.000 2.166 197 N HA 0.161 4.900 4.740 -0.001 0.000 0.213 197 N C 0.125 175.667 175.510 0.054 0.000 1.222 197 N CA 0.473 53.562 53.050 0.065 0.000 0.900 197 N CB 0.674 39.191 38.487 0.049 0.000 1.055 197 N HN 0.364 nan 8.380 nan 0.000 0.515 198 V N 2.747 122.680 119.914 0.031 0.000 2.311 198 V HA 0.395 4.515 4.120 -0.001 0.000 0.275 198 V C -0.656 175.443 176.094 0.008 0.000 1.022 198 V CA -0.631 61.673 62.300 0.006 0.000 0.830 198 V CB 1.187 33.002 31.823 -0.014 0.000 1.012 198 V HN 0.085 nan 8.190 nan 0.000 0.452 199 I N 3.917 124.518 120.570 0.052 0.000 2.354 199 I HA 0.462 4.631 4.170 -0.001 0.000 0.286 199 I C -0.147 176.033 176.117 0.105 0.000 1.007 199 I CA -0.477 60.882 61.300 0.099 0.000 1.167 199 I CB 1.396 39.512 38.000 0.193 0.000 1.320 199 I HN 0.473 nan 8.210 nan 0.000 0.458 200 D N 5.770 126.196 120.400 0.043 0.000 2.177 200 D HA 0.440 5.079 4.640 -0.001 0.000 0.247 200 D C -0.520 175.905 176.300 0.208 0.000 1.063 200 D CA -0.288 53.755 54.000 0.072 0.000 0.867 200 D CB 2.946 43.659 40.800 -0.145 0.000 1.168 200 D HN 0.214 nan 8.370 nan 0.000 0.445 201 L N 1.985 123.406 121.223 0.330 0.000 2.343 201 L HA 0.315 4.655 4.340 -0.001 0.000 0.278 201 L C -0.282 176.809 176.870 0.368 0.000 0.996 201 L CA -0.738 54.292 54.840 0.317 0.000 0.831 201 L CB 1.358 43.598 42.059 0.302 0.000 1.232 201 L HN 0.159 nan 8.230 nan 0.000 0.413 202 K N 3.712 124.292 120.400 0.298 0.000 2.412 202 K HA 0.193 4.512 4.320 -0.001 0.000 0.281 202 K C 0.605 177.221 176.600 0.027 0.000 1.027 202 K CA 0.126 56.465 56.287 0.086 0.000 0.989 202 K CB 0.627 33.151 32.500 0.041 0.000 0.935 202 K HN 0.841 nan 8.250 nan 0.000 0.475 203 L N 2.555 123.740 121.223 -0.063 0.000 2.341 203 L HA 0.012 4.352 4.340 -0.001 0.000 0.214 203 L C 0.826 177.679 176.870 -0.028 0.000 1.115 203 L CA 0.410 55.240 54.840 -0.018 0.000 0.820 203 L CB -0.032 42.011 42.059 -0.027 0.000 0.944 203 L HN 0.737 nan 8.230 nan 0.000 0.452 204 T N -2.213 112.302 114.554 -0.064 0.000 2.786 204 T HA 0.475 4.824 4.350 -0.001 0.000 0.283 204 T C -2.629 172.054 174.700 -0.029 0.000 0.992 204 T CA -2.236 59.837 62.100 -0.045 0.000 0.954 204 T CB 1.496 70.328 68.868 -0.061 0.000 0.934 204 T HN -0.254 nan 8.240 nan 0.000 0.440 205 P HA 0.182 nan 4.420 nan 0.000 0.264 205 P C 0.745 178.043 177.300 -0.002 0.000 1.193 205 P CA -0.334 62.768 63.100 0.002 0.000 0.763 205 P CB 0.219 31.923 31.700 0.007 0.000 0.810 206 I N 0.229 120.802 120.570 0.005 0.000 3.956 206 I HA 0.483 4.652 4.170 -0.001 0.000 0.333 206 I C 0.720 176.844 176.117 0.011 0.000 1.302 206 I CA -0.143 61.160 61.300 0.006 0.000 1.122 206 I CB -0.386 37.621 38.000 0.011 0.000 1.013 206 I HN 0.439 nan 8.210 nan 0.000 0.405 207 G N 2.504 111.311 108.800 0.012 0.000 2.742 207 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.686 207 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.686 207 G C -0.376 174.533 174.900 0.016 0.000 1.220 207 G CA -0.828 44.280 45.100 0.013 0.000 0.783 207 G HN 0.580 nan 8.290 nan 0.000 0.646 208 R N 1.167 121.676 120.500 0.014 0.000 2.623 208 R HA 0.488 4.828 4.340 -0.001 0.000 0.271 208 R C 0.768 177.076 176.300 0.015 0.000 1.043 208 R CA 0.315 56.424 56.100 0.014 0.000 1.083 208 R CB -0.001 30.306 30.300 0.012 0.000 0.974 208 R HN 1.502 nan 8.270 nan 0.000 0.436 209 G N 1.325 110.133 108.800 0.012 0.000 2.580 209 G HA2 0.321 4.281 3.960 -0.001 0.000 0.278 209 G HA3 0.321 4.281 3.960 -0.001 0.000 0.278 209 G C -0.835 174.072 174.900 0.010 0.000 1.212 209 G CA -0.759 44.347 45.100 0.010 0.000 0.939 209 G HN 0.631 nan 8.290 nan 0.000 0.513 210 Q N -0.471 119.336 119.800 0.011 0.000 2.340 210 Q HA 0.382 4.721 4.340 -0.001 0.000 0.268 210 Q C -0.109 175.904 176.000 0.022 0.000 1.031 210 Q CA -0.837 54.977 55.803 0.019 0.000 0.804 210 Q CB 2.548 31.299 28.738 0.023 0.000 1.286 210 Q HN 0.628 nan 8.270 nan 0.000 0.448 211 M N 1.677 121.297 119.600 0.034 0.000 2.246 211 M HA 0.359 4.838 4.480 -0.001 0.000 0.327 211 M C 0.180 176.524 176.300 0.072 0.000 1.090 211 M CA 1.494 56.829 55.300 0.058 0.000 1.087 211 M CB 0.130 32.781 32.600 0.084 0.000 1.587 211 M HN 0.755 nan 8.290 nan 0.000 0.444 212 G N 2.139 110.982 108.800 0.071 0.000 2.359 212 G HA2 0.429 4.388 3.960 -0.001 0.000 0.303 212 G HA3 0.429 4.388 3.960 -0.001 0.000 0.303 212 G C -1.352 173.518 174.900 -0.050 0.000 1.293 212 G CA -0.556 44.579 45.100 0.058 0.000 0.964 212 G HN 1.320 nan 8.290 nan 0.000 0.531 213 A N -0.855 121.920 122.820 -0.076 0.000 2.483 213 A HA 0.634 4.953 4.320 -0.001 0.000 0.238 213 A C 1.858 179.393 177.584 -0.082 0.000 1.070 213 A CA 2.034 53.983 52.037 -0.147 0.000 0.770 213 A CB -0.193 18.732 19.000 -0.125 0.000 1.008 213 A HN 2.911 nan 8.150 nan 0.000 0.497 214 G N 0.718 109.470 108.800 -0.081 0.000 2.160 214 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.251 214 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.251 214 G C 0.332 175.185 174.900 -0.079 0.000 1.008 214 G CA 1.188 46.258 45.100 -0.050 0.000 0.724 214 G HN 2.431 nan 8.290 nan 0.000 0.514 215 T N -3.229 111.281 114.554 -0.074 0.000 2.906 215 T HA 0.681 5.030 4.350 -0.001 0.000 0.295 215 T C -0.138 174.524 174.700 -0.063 0.000 1.061 215 T CA -0.426 61.630 62.100 -0.073 0.000 1.000 215 T CB 2.608 71.448 68.868 -0.047 0.000 1.103 215 T HN 0.839 nan 8.240 nan 0.000 0.486 216 V N 2.954 122.821 119.914 -0.078 0.000 2.521 216 V HA 0.151 4.270 4.120 -0.001 0.000 0.286 216 V C 1.567 177.631 176.094 -0.051 0.000 1.034 216 V CA 0.081 62.322 62.300 -0.098 0.000 1.045 216 V CB 0.199 31.936 31.823 -0.144 0.000 0.974 216 V HN 1.125 nan 8.190 nan 0.000 0.480 217 H N 4.631 123.627 119.070 -0.123 0.000 2.343 217 H HA 0.080 4.635 4.556 -0.001 0.000 0.303 217 H C 0.787 176.169 175.328 0.091 0.000 1.068 217 H CA 1.693 57.743 56.048 0.003 0.000 1.359 217 H CB 0.314 30.132 29.762 0.094 0.000 1.402 217 H HN 0.864 nan 8.280 nan 0.000 0.515 218 H N -2.419 116.657 119.070 0.010 0.000 2.967 218 H HA 0.224 4.779 4.556 -0.001 0.000 0.318 218 H C -1.529 173.684 175.328 -0.191 0.000 1.375 218 H CA -0.960 55.054 56.048 -0.056 0.000 1.132 218 H CB 0.527 30.333 29.762 0.074 0.000 1.848 218 H HN 0.232 nan 8.280 nan 0.000 0.524 219 I N 1.355 121.812 120.570 -0.189 0.000 2.465 219 I HA 0.672 4.842 4.170 -0.001 0.000 0.291 219 I C -0.889 174.763 176.117 -0.775 0.000 1.014 219 I CA -0.657 60.275 61.300 -0.614 0.000 1.093 219 I CB 1.352 38.875 38.000 -0.794 0.000 1.267 219 I HN 0.825 nan 8.210 nan 0.000 0.431 220 A N 6.667 128.912 122.820 -0.958 0.000 2.317 220 A HA 0.672 4.992 4.320 -0.001 0.000 0.327 220 A C -1.821 175.156 177.584 -1.010 0.000 1.178 220 A CA -0.405 51.083 52.037 -0.914 0.000 0.817 220 A CB 0.477 18.806 19.000 -1.119 0.000 1.189 220 A HN 0.771 nan 8.150 nan 0.000 0.489 221 W N 1.068 122.076 121.300 -0.487 0.000 2.570 221 W HA 0.630 5.290 4.660 0.000 0.000 0.337 221 W C 0.447 176.756 176.519 -0.351 0.000 1.067 221 W CA -0.639 56.453 57.345 -0.421 0.000 1.229 221 W CB 1.157 30.303 29.460 -0.524 0.000 1.355 221 W HN 0.602 nan 8.180 nan 0.000 0.555 222 R N 1.768 122.281 120.500 0.021 0.000 2.438 222 R HA 0.578 4.918 4.340 -0.001 0.000 0.287 222 R C -0.100 176.187 176.300 -0.021 0.000 1.077 222 R CA -0.323 55.798 56.100 0.036 0.000 1.034 222 R CB 0.613 30.974 30.300 0.101 0.000 0.993 222 R HN 0.542 nan 8.270 nan 0.000 0.459 223 A N 2.063 124.882 122.820 -0.001 0.000 2.355 223 A HA 0.288 4.607 4.320 -0.001 0.000 0.324 223 A C 0.179 177.838 177.584 0.125 0.000 1.117 223 A CA -0.909 51.199 52.037 0.119 0.000 0.785 223 A CB 1.024 20.093 19.000 0.115 0.000 1.254 223 A HN 0.759 nan 8.150 nan 0.000 0.453 224 N N 0.648 119.434 118.700 0.144 0.000 2.244 224 N HA -0.033 4.707 4.740 -0.001 0.000 0.183 224 N C -0.225 175.330 175.510 0.076 0.000 1.016 224 N CA 1.815 54.923 53.050 0.097 0.000 0.866 224 N CB -0.160 38.377 38.487 0.082 0.000 0.980 224 N HN 0.904 nan 8.380 nan 0.000 0.430 225 D N -2.406 118.043 120.400 0.081 0.000 2.792 225 D HA 0.154 4.793 4.640 -0.001 0.000 0.335 225 D C -0.104 176.235 176.300 0.066 0.000 1.353 225 D CA -0.594 53.442 54.000 0.060 0.000 0.839 225 D CB 0.218 41.045 40.800 0.045 0.000 1.396 225 D HN -0.383 nan 8.370 nan 0.000 0.479 226 D N -0.195 120.234 120.400 0.047 0.000 2.123 226 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 226 D C 1.491 177.827 176.300 0.059 0.000 0.992 226 D CA 1.553 55.582 54.000 0.048 0.000 0.833 226 D CB 0.011 40.830 40.800 0.031 0.000 0.954 226 D HN 0.643 nan 8.370 nan 0.000 0.455 227 E N 0.337 120.567 120.200 0.050 0.000 2.058 227 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 227 E C 1.579 178.214 176.600 0.059 0.000 0.997 227 E CA 1.362 57.789 56.400 0.044 0.000 0.801 227 E CB 0.050 29.767 29.700 0.028 0.000 0.746 227 E HN 0.048 nan 8.360 nan 0.000 0.450 228 D N 0.093 120.540 120.400 0.079 0.000 2.117 228 D HA -0.226 4.414 4.640 -0.001 0.000 0.197 228 D C 1.986 178.435 176.300 0.249 0.000 0.987 228 D CA 1.392 55.462 54.000 0.116 0.000 0.829 228 D CB -0.167 40.726 40.800 0.155 0.000 0.961 228 D HN 0.252 nan 8.370 nan 0.000 0.460 229 Q N -0.368 119.576 119.800 0.240 0.000 2.084 229 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 229 Q C 2.407 178.533 176.000 0.209 0.000 0.978 229 Q CA 1.014 56.972 55.803 0.258 0.000 0.844 229 Q CB -0.125 28.688 28.738 0.124 0.000 0.898 229 Q HN 0.361 nan 8.270 nan 0.000 0.426 230 L N 0.563 121.863 121.223 0.130 0.000 2.079 230 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 230 L C 2.192 179.120 176.870 0.096 0.000 1.081 230 L CA 1.479 56.378 54.840 0.098 0.000 0.752 230 L CB -0.503 41.594 42.059 0.064 0.000 0.896 230 L HN 0.332 nan 8.230 nan 0.000 0.433 231 D N -0.701 119.740 120.400 0.068 0.000 2.117 231 D HA -0.208 4.431 4.640 -0.001 0.000 0.197 231 D C 2.005 178.317 176.300 0.020 0.000 0.987 231 D CA 1.296 55.297 54.000 0.002 0.000 0.829 231 D CB -0.094 40.646 40.800 -0.100 0.000 0.961 231 D HN 0.212 nan 8.370 nan 0.000 0.460 232 W N 1.127 122.427 121.300 0.001 0.000 2.338 232 W HA -0.135 4.525 4.660 0.001 0.000 0.304 232 W C 2.678 179.195 176.519 -0.002 0.000 1.212 232 W CA 1.123 58.457 57.345 -0.018 0.000 1.264 232 W CB -0.419 29.016 29.460 -0.041 0.000 1.142 232 W HN 0.107 nan 8.180 nan 0.000 0.512 233 Q N 0.531 120.476 119.800 0.242 0.000 2.096 233 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 233 Q C 2.216 178.284 176.000 0.113 0.000 0.982 233 Q CA 1.737 57.625 55.803 0.140 0.000 0.850 233 Q CB -0.191 28.616 28.738 0.114 0.000 0.901 233 Q HN 0.304 nan 8.270 nan 0.000 0.422 234 R N -0.962 119.605 120.500 0.112 0.000 2.075 234 R HA -0.158 4.181 4.340 -0.001 0.000 0.232 234 R C 2.193 178.556 176.300 0.105 0.000 1.126 234 R CA 1.460 57.611 56.100 0.085 0.000 0.963 234 R CB -0.409 29.931 30.300 0.067 0.000 0.858 234 R HN 0.363 nan 8.270 nan 0.000 0.435 235 Y N 1.388 121.702 120.300 0.023 0.000 2.114 235 Y HA -0.190 4.359 4.550 -0.001 0.000 0.284 235 Y C 2.087 178.058 175.900 0.119 0.000 1.143 235 Y CA 1.595 59.716 58.100 0.035 0.000 1.135 235 Y CB -0.104 38.255 38.460 -0.168 0.000 0.980 235 Y HN -0.085 nan 8.280 nan 0.000 0.499 236 I N -0.207 120.489 120.570 0.211 0.000 2.226 236 I HA -0.341 3.828 4.170 -0.001 0.000 0.245 236 I C 2.573 178.747 176.117 0.095 0.000 1.100 236 I CA 1.300 62.626 61.300 0.044 0.000 1.374 236 I CB -0.644 37.141 38.000 -0.359 0.000 1.057 236 I HN 0.301 nan 8.210 nan 0.000 0.413 237 A N 0.352 123.212 122.820 0.067 0.000 2.015 237 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 237 A C 2.359 179.957 177.584 0.022 0.000 1.163 237 A CA 1.832 53.906 52.037 0.062 0.000 0.646 237 A CB -0.597 18.433 19.000 0.050 0.000 0.806 237 A HN 0.522 nan 8.150 nan 0.000 0.448 238 S N -1.755 113.937 115.700 -0.013 0.000 2.593 238 S HA 0.045 4.515 4.470 -0.001 0.000 0.217 238 S C 0.718 175.112 174.600 -0.343 0.000 0.966 238 S CA 0.468 58.573 58.200 -0.158 0.000 0.914 238 S CB -0.473 62.602 63.200 -0.208 0.000 0.776 238 S HN 0.641 nan 8.310 nan 0.000 0.523 239 H N 0.890 119.883 119.070 -0.127 0.000 2.469 239 H HA 0.506 5.061 4.556 -0.001 0.000 0.286 239 H C 1.261 176.579 175.328 -0.017 0.000 1.106 239 H CA -0.021 55.982 56.048 -0.075 0.000 1.055 239 H CB 0.330 30.042 29.762 -0.085 0.000 1.618 239 H HN 0.468 nan 8.280 nan 0.000 0.559 240 G N -0.247 108.537 108.800 -0.026 0.000 2.131 240 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.223 240 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.223 240 G C -0.575 174.147 174.900 -0.297 0.000 0.990 240 G CA -0.432 44.574 45.100 -0.157 0.000 0.671 240 G HN 0.341 nan 8.290 nan 0.000 0.521 241 Y N -0.206 120.143 120.300 0.081 0.000 2.524 241 Y HA 0.619 5.169 4.550 -0.001 0.000 0.344 241 Y C 0.949 176.894 175.900 0.075 0.000 1.012 241 Y CA -0.412 57.738 58.100 0.084 0.000 1.068 241 Y CB 1.804 40.290 38.460 0.045 0.000 1.249 241 Y HN 0.295 nan 8.280 nan 0.000 0.468 242 G N 0.988 109.950 108.800 0.269 0.000 2.370 242 G HA2 0.445 4.404 3.960 -0.001 0.000 0.272 242 G HA3 0.445 4.404 3.960 -0.001 0.000 0.272 242 G C -1.352 173.693 174.900 0.243 0.000 1.208 242 G CA -0.306 44.914 45.100 0.200 0.000 0.856 242 G HN 0.511 nan 8.290 nan 0.000 0.500 243 V N 2.829 122.854 119.914 0.185 0.000 2.656 243 V HA 0.726 4.846 4.120 -0.001 0.000 0.307 243 V C 0.636 176.838 176.094 0.179 0.000 1.051 243 V CA -0.289 62.132 62.300 0.200 0.000 0.893 243 V CB 2.120 34.011 31.823 0.113 0.000 0.999 243 V HN 1.139 nan 8.190 nan 0.000 0.426 244 T N 5.168 119.855 114.554 0.222 0.000 2.813 244 T HA 0.512 4.862 4.350 -0.001 0.000 0.297 244 T C -2.481 172.316 174.700 0.162 0.000 1.036 244 T CA -1.120 61.100 62.100 0.200 0.000 1.044 244 T CB 0.916 69.952 68.868 0.280 0.000 0.993 244 T HN 0.579 nan 8.240 nan 0.000 0.535 245 P HA 0.202 nan 4.420 nan 0.000 0.271 245 P C -0.448 176.929 177.300 0.128 0.000 1.233 245 P CA -0.634 62.534 63.100 0.114 0.000 0.789 245 P CB 0.195 31.952 31.700 0.096 0.000 0.951 246 V N 2.837 122.810 119.914 0.099 0.000 2.585 246 V HA 0.033 4.153 4.120 -0.001 0.000 0.296 246 V C 0.959 177.114 176.094 0.101 0.000 1.035 246 V CA 0.573 62.926 62.300 0.088 0.000 1.084 246 V CB -0.597 31.265 31.823 0.064 0.000 0.953 246 V HN 0.419 nan 8.190 nan 0.000 0.483 247 R N 2.799 123.372 120.500 0.122 0.000 2.437 247 R HA 0.334 4.673 4.340 -0.001 0.000 0.310 247 R C -0.849 175.497 176.300 0.077 0.000 0.955 247 R CA -0.868 55.313 56.100 0.136 0.000 0.851 247 R CB 1.626 32.064 30.300 0.231 0.000 1.161 247 R HN 0.667 nan 8.270 nan 0.000 0.446 248 D N 2.662 123.096 120.400 0.057 0.000 2.344 248 D HA 0.032 4.672 4.640 -0.001 0.000 0.253 248 D C 0.230 176.517 176.300 -0.021 0.000 1.255 248 D CA -0.078 53.916 54.000 -0.009 0.000 0.894 248 D CB 0.792 41.597 40.800 0.008 0.000 1.067 248 D HN 0.255 nan 8.370 nan 0.000 0.492 249 R N 3.513 123.833 120.500 -0.300 0.000 2.515 249 R HA 0.094 4.433 4.340 -0.001 0.000 0.294 249 R C 0.917 176.751 176.300 -0.776 0.000 1.021 249 R CA -0.388 55.314 56.100 -0.664 0.000 1.081 249 R CB -0.687 29.016 30.300 -0.994 0.000 1.263 249 R HN 0.543 nan 8.270 nan 0.000 0.557 250 N N 0.161 118.562 118.700 -0.499 0.000 1.910 250 N HA -0.300 4.440 4.740 -0.001 0.000 0.214 250 N C 0.312 175.234 175.510 -0.980 0.000 1.113 250 N CA 2.236 54.880 53.050 -0.677 0.000 3.595 250 N CB -1.270 36.769 38.487 -0.747 0.000 0.733 250 N HN 0.338 nan 8.380 nan 0.000 0.352 251 Y N 0.372 120.357 120.300 -0.526 0.000 2.462 251 Y HA 0.413 4.963 4.550 -0.001 0.000 0.261 251 Y C 0.405 176.090 175.900 -0.358 0.000 1.146 251 Y CA 0.480 58.244 58.100 -0.561 0.000 1.283 251 Y CB 0.091 38.076 38.460 -0.791 0.000 1.090 251 Y HN 0.215 nan 8.280 nan 0.000 0.526 252 F N -3.363 116.423 119.950 -0.273 0.000 2.829 252 F HA 0.455 4.982 4.527 -0.001 0.000 0.319 252 F C -1.369 174.334 175.800 -0.162 0.000 1.153 252 F CA -1.912 55.968 58.000 -0.199 0.000 0.912 252 F CB 0.665 39.557 39.000 -0.179 0.000 1.292 252 F HN -0.408 nan 8.300 nan 0.000 0.447 253 N N 0.943 119.675 118.700 0.054 0.000 2.487 253 N HA 0.772 5.511 4.740 -0.001 0.000 0.292 253 N C -1.086 174.498 175.510 0.124 0.000 1.108 253 N CA -0.343 52.723 53.050 0.026 0.000 0.956 253 N CB 2.005 40.498 38.487 0.010 0.000 1.176 253 N HN 1.011 nan 8.380 nan 0.000 0.484 254 A N 1.312 124.175 122.820 0.071 0.000 2.414 254 A HA 0.766 5.086 4.320 -0.001 0.000 0.306 254 A C -0.409 177.098 177.584 -0.128 0.000 1.054 254 A CA -0.731 51.276 52.037 -0.050 0.000 0.724 254 A CB 0.806 19.796 19.000 -0.018 0.000 1.267 254 A HN 0.681 nan 8.150 nan 0.000 0.418 255 I N -1.601 118.815 120.570 -0.256 0.000 2.785 255 I HA 0.859 5.028 4.170 -0.001 0.000 0.302 255 I C -1.634 174.306 176.117 -0.295 0.000 1.069 255 I CA -1.037 60.190 61.300 -0.122 0.000 1.045 255 I CB 2.024 40.050 38.000 0.044 0.000 1.236 255 I HN 0.571 nan 8.210 nan 0.000 0.429 256 Y N 3.828 124.231 120.300 0.172 0.000 2.499 256 Y HA 0.743 5.292 4.550 -0.001 0.000 0.347 256 Y C -0.689 175.392 175.900 0.301 0.000 0.987 256 Y CA -0.859 57.336 58.100 0.158 0.000 1.044 256 Y CB 2.189 40.671 38.460 0.037 0.000 1.245 256 Y HN 0.616 nan 8.280 nan 0.000 0.461 257 F N -0.474 119.582 119.950 0.176 0.000 2.604 257 F HA 0.646 5.173 4.527 -0.000 0.000 0.316 257 F C -1.153 174.677 175.800 0.051 0.000 1.136 257 F CA -1.637 56.424 58.000 0.102 0.000 0.989 257 F CB 1.449 40.471 39.000 0.036 0.000 1.258 257 F HN 0.422 nan 8.300 nan 0.000 0.451 258 R N 2.797 123.340 120.500 0.070 0.000 2.265 258 R HA 0.385 4.725 4.340 -0.001 0.000 0.314 258 R C -0.205 176.068 176.300 -0.045 0.000 1.053 258 R CA -0.340 55.722 56.100 -0.062 0.000 0.931 258 R CB 0.859 31.165 30.300 0.011 0.000 1.024 258 R HN 0.911 nan 8.270 nan 0.000 0.457 259 E N 1.845 121.859 120.200 -0.309 0.000 2.359 259 E HA 0.078 4.427 4.350 -0.001 0.000 0.255 259 E C 0.027 176.589 176.600 -0.064 0.000 1.191 259 E CA -0.095 56.145 56.400 -0.267 0.000 0.952 259 E CB 0.358 29.594 29.700 -0.773 0.000 1.152 259 E HN 0.622 nan 8.360 nan 0.000 0.496 260 H N -0.443 118.719 119.070 0.153 0.000 2.495 260 H HA 0.103 4.659 4.556 -0.001 0.000 0.287 260 H C 1.536 176.868 175.328 0.007 0.000 1.033 260 H CA 0.590 56.675 56.048 0.062 0.000 1.307 260 H CB 0.236 30.024 29.762 0.044 0.000 1.401 260 H HN 0.673 nan 8.280 nan 0.000 0.555 261 G N -0.218 108.621 108.800 0.065 0.000 3.088 261 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.212 261 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.212 261 G C 0.147 175.045 174.900 -0.005 0.000 1.173 261 G CA 0.000 45.115 45.100 0.026 0.000 0.779 261 G HN 0.255 nan 8.290 nan 0.000 0.540 262 E N -1.364 118.824 120.200 -0.020 0.000 4.028 262 E HA -0.183 4.167 4.350 -0.001 0.000 0.343 262 E C 0.502 177.064 176.600 -0.062 0.000 0.700 262 E CA 0.496 56.880 56.400 -0.027 0.000 1.288 262 E CB -1.922 27.777 29.700 -0.001 0.000 1.677 262 E HN 0.579 nan 8.360 nan 0.000 0.424 263 I N 1.623 122.130 120.570 -0.105 0.000 2.529 263 I HA 0.037 4.207 4.170 -0.001 0.000 0.284 263 I C 0.935 176.979 176.117 -0.121 0.000 1.082 263 I CA -0.588 60.668 61.300 -0.074 0.000 1.406 263 I CB 0.297 38.305 38.000 0.013 0.000 1.405 263 I HN -0.058 nan 8.210 nan 0.000 0.548 264 L N 7.817 129.023 121.223 -0.029 0.000 2.315 264 L HA 0.356 4.695 4.340 -0.001 0.000 0.283 264 L C -0.780 176.190 176.870 0.167 0.000 1.089 264 L CA 0.577 55.409 54.840 -0.012 0.000 0.833 264 L CB -0.277 41.760 42.059 -0.036 0.000 1.170 264 L HN 0.215 nan 8.230 nan 0.000 0.442 265 F N 3.549 123.264 119.950 -0.391 0.000 2.483 265 F HA 0.595 5.122 4.527 -0.001 0.000 0.329 265 F C 0.340 175.905 175.800 -0.391 0.000 1.064 265 F CA -0.995 56.721 58.000 -0.474 0.000 0.986 265 F CB 1.463 39.853 39.000 -1.016 0.000 1.218 265 F HN 0.517 nan 8.300 nan 0.000 0.484 266 E N 1.766 121.898 120.200 -0.113 0.000 2.340 266 E HA 0.491 4.840 4.350 -0.001 0.000 0.273 266 E C -1.873 174.631 176.600 -0.159 0.000 0.891 266 E CA -0.627 55.649 56.400 -0.206 0.000 0.757 266 E CB 2.108 31.603 29.700 -0.342 0.000 1.231 266 E HN 0.314 nan 8.360 nan 0.000 0.439 267 I N 2.543 123.005 120.570 -0.180 0.000 2.362 267 I HA 0.513 4.683 4.170 -0.001 0.000 0.289 267 I C -0.267 175.670 176.117 -0.300 0.000 0.994 267 I CA -0.570 60.568 61.300 -0.270 0.000 1.158 267 I CB 0.730 38.525 38.000 -0.342 0.000 1.315 267 I HN 0.554 nan 8.210 nan 0.000 0.451 268 A N 4.671 127.259 122.820 -0.387 0.000 2.355 268 A HA 0.729 5.048 4.320 -0.001 0.000 0.317 268 A C 0.224 177.581 177.584 -0.379 0.000 1.094 268 A CA -0.553 51.197 52.037 -0.479 0.000 0.764 268 A CB 1.048 19.407 19.000 -1.067 0.000 1.230 268 A HN 0.750 nan 8.150 nan 0.000 0.448 269 T N 0.082 114.550 114.554 -0.144 0.000 2.919 269 T HA 0.219 4.569 4.350 -0.001 0.000 0.302 269 T C 0.263 175.030 174.700 0.111 0.000 1.031 269 T CA -0.100 62.002 62.100 0.003 0.000 1.127 269 T CB 0.735 69.630 68.868 0.045 0.000 0.952 269 T HN 0.493 nan 8.240 nan 0.000 0.540 270 D N 2.277 122.770 120.400 0.155 0.000 2.092 270 D HA 0.014 4.653 4.640 -0.001 0.000 0.193 270 D C -1.276 175.082 176.300 0.096 0.000 0.994 270 D CA 1.105 55.201 54.000 0.159 0.000 0.828 270 D CB -1.197 39.650 40.800 0.079 0.000 0.963 270 D HN 0.546 nan 8.370 nan 0.000 0.450 271 P HA 0.144 nan 4.420 nan 0.000 0.278 271 P C -2.274 175.006 177.300 -0.035 0.000 1.258 271 P CA -1.033 62.066 63.100 -0.002 0.000 0.811 271 P CB 1.058 32.755 31.700 -0.003 0.000 1.063 272 P HA 0.082 nan 4.420 nan 0.000 0.239 272 P C 0.761 177.994 177.300 -0.111 0.000 1.188 272 P CA 0.846 63.862 63.100 -0.140 0.000 0.794 272 P CB 0.070 31.575 31.700 -0.325 0.000 0.937 273 G N 0.527 109.216 108.800 -0.185 0.000 2.698 273 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.225 273 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.225 273 G C -0.068 174.654 174.900 -0.296 0.000 1.345 273 G CA -0.328 44.581 45.100 -0.317 0.000 0.871 273 G HN 0.034 nan 8.290 nan 0.000 0.540 274 F N 0.939 120.872 119.950 -0.028 0.000 2.776 274 F HA 0.450 4.976 4.527 -0.001 0.000 0.300 274 F C 2.521 178.286 175.800 -0.059 0.000 1.116 274 F CA 1.123 59.014 58.000 -0.180 0.000 1.375 274 F CB 0.246 39.005 39.000 -0.403 0.000 1.109 274 F HN 0.684 nan 8.300 nan 0.000 0.585 275 A N -1.440 121.467 122.820 0.144 0.000 2.327 275 A HA 0.030 4.349 4.320 -0.001 0.000 0.228 275 A C 1.581 179.275 177.584 0.183 0.000 1.275 275 A CA 0.178 52.292 52.037 0.128 0.000 0.875 275 A CB -1.073 17.977 19.000 0.084 0.000 0.925 275 A HN 0.341 nan 8.150 nan 0.000 0.493 276 H N 1.962 121.105 119.070 0.122 0.000 2.253 276 H HA -0.156 4.400 4.556 -0.001 0.000 0.296 276 H C 1.228 176.619 175.328 0.105 0.000 1.074 276 H CA 2.351 58.463 56.048 0.106 0.000 1.263 276 H CB 0.212 30.047 29.762 0.121 0.000 1.363 276 H HN 0.631 nan 8.280 nan 0.000 0.489 277 D N -1.143 119.388 120.400 0.219 0.000 2.431 277 D HA 0.128 4.768 4.640 -0.001 0.000 0.213 277 D C -0.174 176.186 176.300 0.101 0.000 1.130 277 D CA -0.115 53.953 54.000 0.113 0.000 0.834 277 D CB 0.371 41.279 40.800 0.180 0.000 0.985 277 D HN 0.429 nan 8.370 nan 0.000 0.504 278 E N -0.307 119.954 120.200 0.100 0.000 2.408 278 E HA 0.375 4.725 4.350 -0.001 0.000 0.275 278 E C -0.619 176.013 176.600 0.053 0.000 0.935 278 E CA -0.969 55.468 56.400 0.061 0.000 0.775 278 E CB 1.804 31.530 29.700 0.044 0.000 1.277 278 E HN 0.109 nan 8.360 nan 0.000 0.455 279 T N -1.203 113.375 114.554 0.040 0.000 2.860 279 T HA -0.017 4.333 4.350 -0.001 0.000 0.299 279 T C 1.088 175.810 174.700 0.038 0.000 1.045 279 T CA -0.332 61.791 62.100 0.039 0.000 1.071 279 T CB 1.377 70.267 68.868 0.036 0.000 0.985 279 T HN 0.549 nan 8.240 nan 0.000 0.537 280 Q N 0.753 120.578 119.800 0.041 0.000 2.133 280 Q HA -0.208 4.132 4.340 -0.001 0.000 0.208 280 Q C 1.922 177.948 176.000 0.043 0.000 0.991 280 Q CA 2.263 58.088 55.803 0.037 0.000 0.867 280 Q CB -0.442 28.322 28.738 0.044 0.000 0.911 280 Q HN 0.889 nan 8.270 nan 0.000 0.417 281 E N -1.253 118.983 120.200 0.060 0.000 2.208 281 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 281 E C 1.489 178.143 176.600 0.089 0.000 0.988 281 E CA 1.579 58.032 56.400 0.089 0.000 0.828 281 E CB 0.116 29.862 29.700 0.077 0.000 0.763 281 E HN 0.650 nan 8.360 nan 0.000 0.478 282 T N -2.547 112.038 114.554 0.052 0.000 3.040 282 T HA 0.200 4.550 4.350 -0.001 0.000 0.266 282 T C 0.787 175.487 174.700 0.001 0.000 1.005 282 T CA -0.507 61.617 62.100 0.040 0.000 0.906 282 T CB -0.310 68.580 68.868 0.037 0.000 1.082 282 T HN 0.081 nan 8.240 nan 0.000 0.531 283 M N 0.934 120.517 119.600 -0.028 0.000 2.250 283 M HA 0.502 4.982 4.480 -0.001 0.000 0.337 283 M C 1.316 177.529 176.300 -0.145 0.000 1.161 283 M CA 1.210 56.464 55.300 -0.076 0.000 1.088 283 M CB -0.156 32.395 32.600 -0.082 0.000 1.639 283 M HN 0.355 nan 8.290 nan 0.000 0.447 284 G N 1.912 110.619 108.800 -0.155 0.000 2.176 284 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.232 284 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.232 284 G C 0.488 175.324 174.900 -0.107 0.000 0.986 284 G CA 0.394 45.380 45.100 -0.189 0.000 0.643 284 G HN 0.861 nan 8.290 nan 0.000 0.522 285 E N -0.149 120.017 120.200 -0.056 0.000 2.340 285 E HA 0.158 4.507 4.350 -0.001 0.000 0.194 285 E C 0.997 177.584 176.600 -0.021 0.000 0.996 285 E CA 0.496 56.879 56.400 -0.029 0.000 0.869 285 E CB 0.304 30.006 29.700 0.003 0.000 0.835 285 E HN 0.457 nan 8.360 nan 0.000 0.493 286 K N 0.823 121.223 120.400 0.001 0.000 2.328 286 K HA 0.331 4.650 4.320 -0.001 0.000 0.246 286 K C -1.039 175.600 176.600 0.065 0.000 0.955 286 K CA -1.070 55.234 56.287 0.029 0.000 0.817 286 K CB 2.183 34.707 32.500 0.040 0.000 1.208 286 K HN -0.129 nan 8.250 nan 0.000 0.432 287 L N 3.283 124.563 121.223 0.096 0.000 2.407 287 L HA 0.161 4.501 4.340 -0.001 0.000 0.282 287 L C -0.859 176.107 176.870 0.161 0.000 1.110 287 L CA 0.310 55.246 54.840 0.159 0.000 0.863 287 L CB 0.087 42.252 42.059 0.176 0.000 1.207 287 L HN 0.459 nan 8.230 nan 0.000 0.454 288 M N 6.386 126.106 119.600 0.200 0.000 2.233 288 M HA 0.393 4.873 4.480 -0.001 0.000 0.355 288 M C -0.531 175.933 176.300 0.273 0.000 1.191 288 M CA -0.237 55.202 55.300 0.231 0.000 1.101 288 M CB 1.061 33.837 32.600 0.292 0.000 1.592 288 M HN 0.446 nan 8.290 nan 0.000 0.461 289 L N 4.730 126.080 121.223 0.212 0.000 2.362 289 L HA 0.536 4.875 4.340 -0.001 0.000 0.271 289 L C -1.993 174.934 176.870 0.095 0.000 1.002 289 L CA -1.937 53.012 54.840 0.182 0.000 0.818 289 L CB 2.161 44.307 42.059 0.145 0.000 1.298 289 L HN 0.443 nan 8.230 nan 0.000 0.420 290 P HA -0.044 nan 4.420 nan 0.000 0.268 290 P C 0.793 177.970 177.300 -0.206 0.000 1.204 290 P CA -0.004 62.925 63.100 -0.286 0.000 0.768 290 P CB 1.352 32.476 31.700 -0.960 0.000 0.842 291 V N 3.112 122.929 119.914 -0.162 0.000 2.453 291 V HA -0.287 3.833 4.120 -0.001 0.000 0.252 291 V C 2.431 178.417 176.094 -0.180 0.000 1.068 291 V CA 2.421 64.647 62.300 -0.123 0.000 1.070 291 V CB -0.905 30.863 31.823 -0.091 0.000 0.664 291 V HN 0.660 nan 8.190 nan 0.000 0.461 292 Q N -0.816 118.790 119.800 -0.323 0.000 2.234 292 Q HA -0.237 4.102 4.340 -0.001 0.000 0.206 292 Q C 1.620 177.385 176.000 -0.391 0.000 0.980 292 Q CA 2.134 57.685 55.803 -0.420 0.000 0.869 292 Q CB -0.744 27.635 28.738 -0.599 0.000 0.912 292 Q HN 0.765 nan 8.270 nan 0.000 0.436 293 Y N 0.569 120.816 120.300 -0.087 0.000 2.458 293 Y HA 0.203 4.752 4.550 -0.001 0.000 0.256 293 Y C 2.063 177.954 175.900 -0.015 0.000 1.159 293 Y CA 0.021 58.105 58.100 -0.027 0.000 1.261 293 Y CB 0.115 38.545 38.460 -0.049 0.000 1.119 293 Y HN 0.132 nan 8.280 nan 0.000 0.524 294 E N 1.677 121.910 120.200 0.054 0.000 2.118 294 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 294 E C -0.850 175.745 176.600 -0.008 0.000 0.992 294 E CA 1.381 57.797 56.400 0.027 0.000 0.804 294 E CB -0.951 28.745 29.700 -0.006 0.000 0.741 294 E HN 0.240 nan 8.360 nan 0.000 0.458 295 P HA -0.044 nan 4.420 nan 0.000 0.234 295 P C -0.264 176.878 177.300 -0.264 0.000 1.167 295 P CA 1.151 64.140 63.100 -0.185 0.000 0.763 295 P CB 0.041 31.573 31.700 -0.280 0.000 0.835 296 H N -2.046 117.051 119.070 0.045 0.000 2.467 296 H HA 0.279 4.834 4.556 -0.001 0.000 0.275 296 H C 1.829 177.172 175.328 0.026 0.000 1.131 296 H CA -0.384 55.685 56.048 0.036 0.000 0.989 296 H CB 0.245 30.035 29.762 0.047 0.000 1.696 296 H HN -0.101 nan 8.280 nan 0.000 0.574 297 R N 0.079 120.643 120.500 0.107 0.000 2.083 297 R HA -0.145 4.194 4.340 -0.001 0.000 0.237 297 R C 1.273 177.609 176.300 0.061 0.000 1.137 297 R CA 2.206 58.353 56.100 0.077 0.000 0.951 297 R CB -0.142 30.191 30.300 0.055 0.000 0.851 297 R HN 0.203 nan 8.270 nan 0.000 0.434 298 T N 1.246 115.835 114.554 0.058 0.000 2.684 298 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 298 T C 1.775 176.495 174.700 0.034 0.000 1.036 298 T CA 1.394 63.520 62.100 0.043 0.000 1.148 298 T CB -0.165 68.727 68.868 0.040 0.000 0.863 298 T HN 0.342 nan 8.240 nan 0.000 0.436 299 Q N 0.509 120.337 119.800 0.045 0.000 2.084 299 Q HA -0.010 4.329 4.340 -0.001 0.000 0.202 299 Q C 2.478 178.464 176.000 -0.024 0.000 0.978 299 Q CA 1.191 56.998 55.803 0.007 0.000 0.844 299 Q CB -0.639 28.095 28.738 -0.008 0.000 0.898 299 Q HN 0.536 nan 8.270 nan 0.000 0.426 300 I N 1.279 121.840 120.570 -0.015 0.000 2.127 300 I HA -0.279 3.891 4.170 -0.001 0.000 0.241 300 I C 2.328 178.411 176.117 -0.058 0.000 1.075 300 I CA 1.350 62.617 61.300 -0.054 0.000 1.334 300 I CB -0.312 37.666 38.000 -0.035 0.000 1.040 300 I HN 0.229 nan 8.210 nan 0.000 0.405 301 E N 0.372 120.563 120.200 -0.016 0.000 2.153 301 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 301 E C 2.122 178.716 176.600 -0.009 0.000 0.988 301 E CA 1.119 57.515 56.400 -0.006 0.000 0.811 301 E CB -0.198 29.518 29.700 0.027 0.000 0.746 301 E HN 0.638 nan 8.360 nan 0.000 0.466 302 Q N -0.389 119.406 119.800 -0.009 0.000 2.378 302 Q HA -0.017 4.322 4.340 -0.001 0.000 0.205 302 Q C 1.964 177.952 176.000 -0.020 0.000 0.954 302 Q CA 0.879 56.679 55.803 -0.004 0.000 0.901 302 Q CB 0.201 28.939 28.738 0.001 0.000 0.981 302 Q HN 0.223 nan 8.270 nan 0.000 0.483 303 G N -0.081 108.689 108.800 -0.049 0.000 3.042 303 G HA2 0.168 4.128 3.960 -0.001 0.000 0.212 303 G HA3 0.168 4.128 3.960 -0.001 0.000 0.212 303 G C 0.313 175.156 174.900 -0.094 0.000 1.166 303 G CA -0.187 44.871 45.100 -0.069 0.000 0.767 303 G HN 0.049 nan 8.290 nan 0.000 0.546 304 L N 1.160 122.315 121.223 -0.113 0.000 2.325 304 L HA 0.429 4.768 4.340 -0.001 0.000 0.279 304 L C 0.050 176.929 176.870 0.014 0.000 1.054 304 L CA -0.805 53.922 54.840 -0.189 0.000 0.804 304 L CB 1.955 43.755 42.059 -0.431 0.000 1.200 304 L HN -0.076 nan 8.230 nan 0.000 0.436 305 L N 4.805 126.093 121.223 0.109 0.000 2.380 305 L HA 0.281 4.621 4.340 -0.001 0.000 0.273 305 L C -1.833 175.274 176.870 0.394 0.000 1.138 305 L CA -1.698 53.265 54.840 0.206 0.000 0.832 305 L CB 0.434 42.543 42.059 0.082 0.000 1.124 305 L HN 0.379 nan 8.230 nan 0.000 0.454 306 P HA 0.263 nan 4.420 nan 0.000 0.274 306 P C -1.104 176.455 177.300 0.432 0.000 1.231 306 P CA -0.053 63.236 63.100 0.314 0.000 0.790 306 P CB 0.910 32.724 31.700 0.191 0.000 0.951 307 F N -1.438 118.607 119.950 0.159 0.000 2.719 307 F HA 0.621 5.147 4.527 -0.001 0.000 0.309 307 F C -1.635 174.223 175.800 0.096 0.000 1.138 307 F CA -1.075 57.004 58.000 0.132 0.000 0.943 307 F CB 1.682 40.742 39.000 0.100 0.000 1.304 307 F HN 0.410 nan 8.300 nan 0.000 0.445 308 E N 1.481 121.755 120.200 0.124 0.000 2.293 308 E HA 0.619 4.969 4.350 -0.001 0.000 0.270 308 E C -1.821 174.903 176.600 0.207 0.000 0.879 308 E CA -1.286 55.127 56.400 0.023 0.000 0.756 308 E CB 2.659 32.392 29.700 0.056 0.000 1.208 308 E HN 0.566 nan 8.360 nan 0.000 0.428 309 V N 3.232 123.249 119.914 0.173 0.000 2.508 309 V HA 0.274 4.393 4.120 -0.001 0.000 0.281 309 V C 0.239 176.518 176.094 0.309 0.000 1.041 309 V CA 0.027 62.487 62.300 0.266 0.000 1.016 309 V CB -0.216 31.732 31.823 0.207 0.000 0.984 309 V HN 0.713 nan 8.190 nan 0.000 0.478 310 R N 2.933 123.661 120.500 0.380 0.000 2.668 310 R HA 0.611 4.951 4.340 -0.001 0.000 0.272 310 R C -1.035 175.460 176.300 0.324 0.000 1.019 310 R CA -0.914 55.373 56.100 0.312 0.000 0.894 310 R CB 2.009 32.416 30.300 0.178 0.000 1.228 310 R HN 0.554 nan 8.270 nan 0.000 0.460 311 E N 2.396 122.610 120.200 0.023 0.000 2.338 311 E HA 0.224 4.574 4.350 -0.001 0.000 0.272 311 E C -0.249 176.339 176.600 -0.020 0.000 1.029 311 E CA -0.257 56.017 56.400 -0.211 0.000 0.872 311 E CB 1.054 30.466 29.700 -0.479 0.000 1.015 311 E HN 0.300 nan 8.360 nan 0.000 0.417 312 L N 0.000 121.242 121.223 0.032 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 312 L CA 0.000 54.920 54.840 0.133 0.000 0.813 312 L CB 0.000 42.129 42.059 0.117 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502