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 1a0l_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPKK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.308 61.300 0.014 0.000 1.566 16 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 17 V N 5.093 125.017 119.914 0.015 0.000 2.614 17 V HA 0.763 4.883 4.120 0.000 0.000 0.291 17 V C 1.135 177.230 176.094 0.001 0.000 1.049 17 V CA 1.146 63.453 62.300 0.012 0.000 1.038 17 V CB 0.894 32.723 31.823 0.009 0.000 0.980 17 V HN 1.115 nan 8.190 nan 0.000 0.481 18 G N 3.339 112.141 108.800 0.003 0.000 2.698 18 G HA2 0.358 4.318 3.960 0.000 0.000 0.233 18 G HA3 0.358 4.318 3.960 0.000 0.000 0.233 18 G C 0.479 175.381 174.900 0.003 0.000 1.352 18 G CA -0.394 44.704 45.100 -0.004 0.000 0.879 18 G HN 2.424 nan 8.290 nan 0.000 0.567 19 G N -1.480 107.321 108.800 0.003 0.000 2.642 19 G HA2 0.441 4.402 3.960 0.000 0.000 0.231 19 G HA3 0.441 4.402 3.960 0.000 0.000 0.231 19 G C -0.056 174.881 174.900 0.062 0.000 1.338 19 G CA 1.277 46.398 45.100 0.035 0.000 0.883 19 G HN 2.596 nan 8.290 nan 0.000 0.570 20 Q N -1.266 118.592 119.800 0.097 0.000 2.615 20 Q HA 0.710 5.050 4.340 0.000 0.000 0.298 20 Q C -0.428 175.614 176.000 0.071 0.000 1.023 20 Q CA -0.647 55.209 55.803 0.087 0.000 0.768 20 Q CB 1.735 30.542 28.738 0.116 0.000 1.500 20 Q HN 0.846 nan 8.270 nan 0.000 0.441 21 E N 0.414 120.642 120.200 0.046 0.000 2.316 21 E HA 0.437 4.787 4.350 0.000 0.000 0.275 21 E C -0.913 175.704 176.600 0.028 0.000 1.029 21 E CA -0.199 56.209 56.400 0.013 0.000 0.871 21 E CB 0.933 30.637 29.700 0.008 0.000 1.022 21 E HN 0.588 nan 8.360 nan 0.000 0.418 22 A N 5.427 128.256 122.820 0.015 0.000 2.322 22 A HA 0.403 4.723 4.320 0.000 0.000 0.269 22 A C -2.298 175.259 177.584 -0.045 0.000 1.094 22 A CA -1.439 50.631 52.037 0.055 0.000 0.807 22 A CB 0.261 19.398 19.000 0.228 0.000 1.047 22 A HN 0.578 nan 8.150 nan 0.000 0.487 23 P HA 0.107 nan 4.420 nan 0.000 0.266 23 P C 0.588 177.786 177.300 -0.171 0.000 1.195 23 P CA -0.033 62.980 63.100 -0.146 0.000 0.768 23 P CB 0.414 31.987 31.700 -0.212 0.000 0.838 24 R N 1.878 122.321 120.500 -0.095 0.000 2.397 24 R HA -0.075 4.265 4.340 0.000 0.000 0.213 24 R C 0.260 176.529 176.300 -0.052 0.000 1.102 24 R CA 1.279 57.343 56.100 -0.060 0.000 1.040 24 R CB -0.243 30.053 30.300 -0.007 0.000 0.844 24 R HN 0.539 nan 8.270 nan 0.000 0.478 25 S N -1.542 114.071 115.700 -0.145 0.000 2.794 25 S HA 0.292 4.762 4.470 0.000 0.000 0.244 25 S C 0.360 174.704 174.600 -0.427 0.000 1.045 25 S CA -0.883 57.212 58.200 -0.175 0.000 1.114 25 S CB 0.913 64.037 63.200 -0.128 0.000 1.085 25 S HN -0.010 nan 8.310 nan 0.000 0.488 26 K N 0.674 120.681 120.400 -0.655 0.000 2.306 26 K HA 0.292 4.612 4.320 0.000 0.000 0.200 26 K C -0.768 174.821 176.600 -1.685 0.000 1.083 26 K CA 0.627 56.158 56.287 -1.261 0.000 0.959 26 K CB 0.248 31.797 32.500 -1.585 0.000 0.994 26 K HN 0.631 nan 8.250 nan 0.000 0.492 27 W N 3.346 124.222 121.300 -0.706 0.000 2.165 27 W HA 0.292 4.952 4.660 0.000 0.000 0.288 27 W C -1.807 174.024 176.519 -1.145 0.000 0.900 27 W CA -1.726 54.937 57.345 -1.137 0.000 1.914 27 W CB 0.927 29.905 29.460 -0.802 0.000 2.091 27 W HN 0.004 nan 8.180 nan 0.000 0.399 28 P HA -0.230 nan 4.420 nan 0.000 0.218 28 P C 0.917 177.966 177.300 -0.419 0.000 1.146 28 P CA 2.001 64.672 63.100 -0.714 0.000 0.813 28 P CB 0.071 31.154 31.700 -1.029 0.000 0.778 29 W N -0.849 120.386 121.300 -0.108 0.000 2.678 29 W HA 0.216 4.876 4.660 0.000 0.000 0.256 29 W C 0.835 177.365 176.519 0.020 0.000 1.280 29 W CA -0.448 56.884 57.345 -0.022 0.000 1.345 29 W CB -1.669 27.796 29.460 0.008 0.000 1.118 29 W HN -0.193 nan 8.180 nan 0.000 0.629 30 Q N 2.081 121.882 119.800 0.001 0.000 2.315 30 Q HA 0.169 4.509 4.340 0.000 0.000 0.289 30 Q C 0.099 176.198 176.000 0.165 0.000 1.044 30 Q CA 0.522 56.374 55.803 0.083 0.000 0.920 30 Q CB 1.434 30.122 28.738 -0.084 0.000 1.214 30 Q HN 0.283 nan 8.270 nan 0.000 0.392 31 V N -0.567 119.479 119.914 0.219 0.000 3.130 31 V HA 0.836 4.956 4.120 0.000 0.000 0.310 31 V C -0.912 175.338 176.094 0.260 0.000 1.158 31 V CA -0.793 61.628 62.300 0.202 0.000 1.029 31 V CB 2.463 34.355 31.823 0.116 0.000 1.057 31 V HN 0.667 nan 8.190 nan 0.000 0.436 32 S N 3.143 118.925 115.700 0.136 0.000 2.561 32 S HA 0.705 5.175 4.470 0.000 0.000 0.303 32 S C -0.810 173.723 174.600 -0.111 0.000 1.110 32 S CA -0.740 57.507 58.200 0.077 0.000 1.034 32 S CB 0.846 63.975 63.200 -0.119 0.000 1.010 32 S HN 0.882 nan 8.310 nan 0.000 0.482 33 L N 5.121 126.123 121.223 -0.369 0.000 2.326 33 L HA 0.609 4.949 4.340 0.000 0.000 0.278 33 L C 0.386 177.059 176.870 -0.328 0.000 1.092 33 L CA -0.800 53.748 54.840 -0.486 0.000 0.810 33 L CB 0.657 42.124 42.059 -0.988 0.000 1.153 33 L HN 0.517 nan 8.230 nan 0.000 0.439 34 R N 2.641 123.243 120.500 0.170 0.000 2.562 34 R HA 0.593 4.933 4.340 0.000 0.000 0.298 34 R C -0.908 175.825 176.300 0.722 0.000 0.961 34 R CA -0.808 55.582 56.100 0.482 0.000 0.881 34 R CB 2.088 32.677 30.300 0.481 0.000 1.159 34 R HN 0.313 nan 8.270 nan 0.000 0.450 35 V N 1.315 121.494 119.914 0.442 0.000 2.532 35 V HA 0.223 4.343 4.120 0.000 0.000 0.295 35 V C 0.186 176.143 176.094 -0.229 0.000 1.041 35 V CA -1.008 61.308 62.300 0.027 0.000 0.926 35 V CB 1.328 32.941 31.823 -0.351 0.000 0.992 35 V HN 0.692 nan 8.190 nan 0.000 0.457 36 H N 4.217 122.934 119.070 -0.588 0.000 2.819 36 H HA 0.361 4.917 4.556 0.000 0.000 0.303 36 H C 0.058 174.956 175.328 -0.716 0.000 1.058 36 H CA -0.568 54.723 56.048 -1.262 0.000 1.471 36 H CB 0.101 29.098 29.762 -1.274 0.000 1.480 36 H HN 0.666 nan 8.280 nan 0.000 0.517 37 Y N 1.676 121.730 120.300 -0.410 0.000 3.050 37 Y HA -0.196 4.354 4.550 0.000 0.000 0.352 37 Y C -0.331 175.347 175.900 -0.370 0.000 1.271 37 Y CA -0.786 57.127 58.100 -0.312 0.000 1.450 37 Y CB -0.042 38.300 38.460 -0.197 0.000 1.297 37 Y HN 0.617 nan 8.280 nan 0.000 0.663 38 W N 4.429 125.747 121.300 0.029 0.000 2.510 38 W HA 0.285 4.945 4.660 0.000 0.000 0.388 38 W C 0.196 176.759 176.519 0.073 0.000 1.092 38 W CA -0.602 56.756 57.345 0.022 0.000 1.562 38 W CB -0.045 29.495 29.460 0.134 0.000 1.603 38 W HN 0.537 nan 8.180 nan 0.000 0.396 39 M N 1.663 121.202 119.600 -0.101 0.000 2.274 39 M HA 0.398 4.878 4.480 0.000 0.000 0.344 39 M C -0.113 176.348 176.300 0.267 0.000 1.161 39 M CA -0.545 54.775 55.300 0.033 0.000 1.126 39 M CB 0.934 33.274 32.600 -0.433 0.000 1.522 39 M HN 0.401 nan 8.290 nan 0.000 0.461 40 H N 3.300 122.482 119.070 0.188 0.000 2.722 40 H HA 0.290 4.846 4.556 0.000 0.000 0.328 40 H C -0.525 174.900 175.328 0.162 0.000 1.067 40 H CA 0.138 56.217 56.048 0.051 0.000 1.447 40 H CB 0.489 30.132 29.762 -0.199 0.000 1.469 40 H HN 0.729 nan 8.280 nan 0.000 0.544 41 F N 0.953 120.617 119.950 -0.476 0.000 2.834 41 F HA 0.448 4.975 4.527 0.000 0.000 0.332 41 F C -0.511 175.052 175.800 -0.395 0.000 1.056 41 F CA -0.831 56.986 58.000 -0.306 0.000 1.178 41 F CB -0.096 38.804 39.000 -0.166 0.000 1.037 41 F HN 0.439 nan 8.300 nan 0.000 0.580 42 c N 0.510 118.469 118.600 -1.068 0.000 3.307 42 c HA 0.725 5.295 4.570 0.000 0.000 0.333 42 c C 0.706 174.476 174.090 -0.533 0.000 1.291 42 c CA -0.686 55.261 56.329 -0.638 0.000 1.273 42 c CB 1.119 43.285 42.510 -0.574 0.000 1.580 42 c HN 0.705 nan 8.230 nan 0.000 0.481 43 G N 0.011 108.761 108.800 -0.084 0.000 2.537 43 G HA2 0.800 4.760 3.960 0.000 0.000 0.297 43 G HA3 0.800 4.760 3.960 0.000 0.000 0.297 43 G C -0.194 174.701 174.900 -0.009 0.000 1.310 43 G CA 0.196 45.372 45.100 0.128 0.000 1.027 43 G HN 1.592 nan 8.290 nan 0.000 0.505 44 G N -1.688 107.151 108.800 0.066 0.000 2.387 44 G HA2 0.592 4.552 3.960 0.000 0.000 0.294 44 G HA3 0.592 4.552 3.960 0.000 0.000 0.294 44 G C -0.823 174.146 174.900 0.115 0.000 1.509 44 G CA 0.284 45.412 45.100 0.046 0.000 0.806 44 G HN 1.419 nan 8.290 nan 0.000 0.546 45 S N -0.673 115.101 115.700 0.125 0.000 2.536 45 S HA 0.746 5.216 4.470 0.000 0.000 0.298 45 S C -0.871 173.843 174.600 0.190 0.000 1.083 45 S CA -0.808 57.506 58.200 0.190 0.000 0.995 45 S CB 2.117 65.418 63.200 0.169 0.000 1.058 45 S HN 1.029 nan 8.310 nan 0.000 0.488 46 L N 2.819 124.187 121.223 0.243 0.000 2.278 46 L HA 0.498 4.838 4.340 0.000 0.000 0.287 46 L C 0.473 177.483 176.870 0.233 0.000 1.072 46 L CA -0.282 54.696 54.840 0.230 0.000 0.819 46 L CB 0.377 42.570 42.059 0.224 0.000 1.176 46 L HN 0.856 nan 8.230 nan 0.000 0.435 47 I N 0.719 121.427 120.570 0.230 0.000 4.082 47 I HA 0.411 4.582 4.170 0.000 0.000 0.337 47 I C -0.193 176.098 176.117 0.290 0.000 1.352 47 I CA -0.403 61.020 61.300 0.204 0.000 1.097 47 I CB 0.063 38.152 38.000 0.148 0.000 1.048 47 I HN 0.647 nan 8.210 nan 0.000 0.393 48 H N 0.331 119.527 119.070 0.210 0.000 3.123 48 H HA 0.313 4.869 4.556 0.000 0.000 0.346 48 H C -2.707 172.750 175.328 0.214 0.000 1.138 48 H CA -0.937 55.247 56.048 0.227 0.000 1.273 48 H CB 2.069 32.017 29.762 0.310 0.000 1.926 48 H HN -0.317 nan 8.280 nan 0.000 0.524 49 P HA -0.147 nan 4.420 nan 0.000 0.231 49 P C 0.288 177.663 177.300 0.125 0.000 1.154 49 P CA 1.297 64.420 63.100 0.037 0.000 0.762 49 P CB 0.211 31.866 31.700 -0.075 0.000 0.790 50 Q N -3.160 116.833 119.800 0.321 0.000 2.023 50 Q HA 0.129 4.469 4.340 0.000 0.000 0.211 50 Q C -1.201 174.712 176.000 -0.145 0.000 0.787 50 Q CA -0.161 55.690 55.803 0.080 0.000 1.035 50 Q CB 0.519 29.275 28.738 0.029 0.000 1.221 50 Q HN 0.124 nan 8.270 nan 0.000 0.443 51 W N 0.348 121.758 121.300 0.184 0.000 2.900 51 W HA 0.504 5.164 4.660 0.000 0.000 0.336 51 W C -0.931 175.641 176.519 0.089 0.000 1.064 51 W CA -0.719 56.678 57.345 0.088 0.000 1.237 51 W CB 1.755 31.230 29.460 0.025 0.000 1.391 51 W HN -0.243 nan 8.180 nan 0.000 0.468 52 V N 4.810 124.917 119.914 0.321 0.000 2.417 52 V HA 0.426 4.546 4.120 0.000 0.000 0.291 52 V C -0.554 175.656 176.094 0.194 0.000 1.024 52 V CA -1.026 61.399 62.300 0.208 0.000 0.861 52 V CB 1.237 33.132 31.823 0.120 0.000 0.985 52 V HN 0.392 nan 8.190 nan 0.000 0.436 53 L N 4.593 125.907 121.223 0.151 0.000 2.289 53 L HA 0.869 5.209 4.340 0.000 0.000 0.285 53 L C -0.033 176.880 176.870 0.073 0.000 1.049 53 L CA 0.973 55.882 54.840 0.115 0.000 0.804 53 L CB 1.672 43.791 42.059 0.099 0.000 1.195 53 L HN 0.901 nan 8.230 nan 0.000 0.428 54 T N 3.190 117.771 114.554 0.045 0.000 2.739 54 T HA 0.738 5.088 4.350 0.000 0.000 0.303 54 T C -1.187 173.477 174.700 -0.059 0.000 1.389 54 T CA -0.118 61.973 62.100 -0.015 0.000 1.001 54 T CB 1.046 69.883 68.868 -0.051 0.000 1.436 54 T HN 0.926 nan 8.240 nan 0.000 0.500 55 A N 1.244 123.996 122.820 -0.114 0.000 2.440 55 A HA 0.641 4.961 4.320 0.000 0.000 0.251 55 A C 1.661 179.088 177.584 -0.262 0.000 1.089 55 A CA 0.418 52.359 52.037 -0.160 0.000 0.779 55 A CB -0.167 18.769 19.000 -0.105 0.000 1.022 55 A HN 1.342 nan 8.150 nan 0.000 0.492 56 A N 1.713 124.286 122.820 -0.411 0.000 1.940 56 A HA -0.189 4.131 4.320 0.000 0.000 0.219 56 A C 1.853 179.105 177.584 -0.555 0.000 1.176 56 A CA 1.869 53.519 52.037 -0.644 0.000 0.631 56 A CB -1.005 17.201 19.000 -1.323 0.000 0.814 56 A HN 1.141 nan 8.150 nan 0.000 0.446 57 H N -1.399 117.352 119.070 -0.532 0.000 2.518 57 H HA -0.095 4.461 4.556 0.000 0.000 0.289 57 H C 1.826 177.157 175.328 0.005 0.000 1.051 57 H CA 1.499 57.492 56.048 -0.092 0.000 1.280 57 H CB -0.958 28.834 29.762 0.051 0.000 1.380 57 H HN 0.421 nan 8.280 nan 0.000 0.566 58 c N 1.433 119.816 118.600 -0.362 0.000 2.446 58 c HA 0.132 4.702 4.570 0.000 0.000 0.279 58 c C 1.480 175.634 174.090 0.106 0.000 1.366 58 c CA 0.400 56.639 56.329 -0.149 0.000 1.763 58 c CB -0.586 41.790 42.510 -0.223 0.000 1.929 58 c HN 0.534 nan 8.230 nan 0.000 0.509 59 V N -1.871 118.064 119.914 0.034 0.000 3.074 59 V HA 0.534 4.654 4.120 0.000 0.000 0.314 59 V C -0.682 175.457 176.094 0.076 0.000 1.117 59 V CA -0.982 61.367 62.300 0.082 0.000 1.014 59 V CB 1.024 32.899 31.823 0.086 0.000 1.057 59 V HN 0.070 nan 8.190 nan 0.000 0.438 60 D N 0.682 121.096 120.400 0.024 0.000 2.583 60 D HA -0.020 4.620 4.640 0.000 0.000 0.232 60 D C 0.809 177.139 176.300 0.051 0.000 1.128 60 D CA 0.241 54.260 54.000 0.031 0.000 0.859 60 D CB 0.886 41.698 40.800 0.020 0.000 1.169 60 D HN 0.479 nan 8.370 nan 0.000 0.481 61 L N 4.215 125.467 121.223 0.049 0.000 2.201 61 L HA -0.014 4.326 4.340 0.000 0.000 0.212 61 L C 2.460 179.377 176.870 0.078 0.000 1.105 61 L CA 1.720 56.594 54.840 0.058 0.000 0.775 61 L CB -1.098 40.980 42.059 0.031 0.000 0.913 61 L HN 0.643 nan 8.230 nan 0.000 0.440 62 A N -0.652 122.211 122.820 0.072 0.000 2.067 62 A HA 0.023 4.343 4.320 0.000 0.000 0.219 62 A C 2.387 180.091 177.584 0.200 0.000 1.158 62 A CA 1.426 53.520 52.037 0.094 0.000 0.661 62 A CB -0.538 18.491 19.000 0.049 0.000 0.801 62 A HN 0.351 nan 8.150 nan 0.000 0.452 63 A N -1.391 121.537 122.820 0.181 0.000 2.147 63 A HA 0.496 4.816 4.320 0.000 0.000 0.211 63 A C 0.871 178.706 177.584 0.418 0.000 1.160 63 A CA -0.010 52.166 52.037 0.233 0.000 0.781 63 A CB -0.094 18.946 19.000 0.066 0.000 0.842 63 A HN 0.436 nan 8.150 nan 0.000 0.475 64 L N -0.287 121.135 121.223 0.332 0.000 2.360 64 L HA 0.692 5.032 4.340 0.000 0.000 0.271 64 L C -0.196 176.827 176.870 0.254 0.000 1.057 64 L CA -0.842 54.201 54.840 0.338 0.000 0.803 64 L CB 1.513 43.703 42.059 0.218 0.000 1.207 64 L HN 0.336 nan 8.230 nan 0.000 0.445 65 R N 1.546 122.167 120.500 0.202 0.000 2.594 65 R HA 0.534 4.874 4.340 0.000 0.000 0.265 65 R C -1.958 174.331 176.300 -0.020 0.000 1.070 65 R CA -0.532 55.542 56.100 -0.042 0.000 0.909 65 R CB 2.186 32.242 30.300 -0.407 0.000 1.243 65 R HN 0.341 nan 8.270 nan 0.000 0.455 66 V N 3.173 123.046 119.914 -0.068 0.000 2.435 66 V HA 0.452 4.572 4.120 0.000 0.000 0.290 66 V C -0.637 175.419 176.094 -0.064 0.000 1.030 66 V CA -0.565 61.705 62.300 -0.051 0.000 0.881 66 V CB 1.657 33.460 31.823 -0.032 0.000 0.983 66 V HN 0.697 nan 8.190 nan 0.000 0.445 67 Q N 4.085 123.857 119.800 -0.047 0.000 2.333 67 Q HA 0.606 4.946 4.340 0.000 0.000 0.267 67 Q C -1.043 174.959 176.000 0.003 0.000 1.012 67 Q CA -0.338 55.437 55.803 -0.046 0.000 0.824 67 Q CB 1.609 30.300 28.738 -0.078 0.000 1.290 67 Q HN 0.674 nan 8.270 nan 0.000 0.449 68 L N 1.952 123.184 121.223 0.015 0.000 2.475 68 L HA 0.379 4.719 4.340 0.000 0.000 0.250 68 L C 0.854 177.782 176.870 0.097 0.000 1.224 68 L CA -0.840 54.033 54.840 0.054 0.000 0.821 68 L CB 0.264 42.345 42.059 0.037 0.000 1.141 68 L HN 0.639 nan 8.230 nan 0.000 0.494 69 R N 2.362 122.924 120.500 0.105 0.000 2.501 69 R HA -0.044 4.296 4.340 0.000 0.000 0.319 69 R C -0.720 175.661 176.300 0.136 0.000 0.913 69 R CA 0.481 56.661 56.100 0.132 0.000 1.104 69 R CB -0.489 29.809 30.300 -0.002 0.000 0.901 69 R HN 0.722 nan 8.270 nan 0.000 0.407 70 E N 2.372 122.735 120.200 0.273 0.000 2.275 70 E HA 0.087 4.438 4.350 0.000 0.000 0.270 70 E C -0.127 176.658 176.600 0.309 0.000 0.882 70 E CA -0.850 55.676 56.400 0.211 0.000 0.758 70 E CB 1.384 31.163 29.700 0.131 0.000 1.195 70 E HN 0.278 nan 8.360 nan 0.000 0.419 71 Q N 1.496 121.396 119.800 0.166 0.000 2.152 71 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 71 Q C -0.191 175.779 176.000 -0.050 0.000 0.985 71 Q CA 1.754 57.593 55.803 0.060 0.000 0.863 71 Q CB 0.110 28.898 28.738 0.084 0.000 0.904 71 Q HN 0.579 nan 8.270 nan 0.000 0.422 72 H N -0.463 118.765 119.070 0.262 0.000 2.906 72 H HA 0.135 4.691 4.556 0.000 0.000 0.324 72 H C 0.639 176.054 175.328 0.145 0.000 0.973 72 H CA -0.341 55.861 56.048 0.256 0.000 1.321 72 H CB 1.074 30.944 29.762 0.181 0.000 1.535 72 H HN 0.121 nan 8.280 nan 0.000 0.518 73 L N 1.760 122.992 121.223 0.015 0.000 2.143 73 L HA -0.348 3.992 4.340 0.000 0.000 0.231 73 L C 0.892 177.412 176.870 -0.583 0.000 1.106 73 L CA 2.222 56.686 54.840 -0.628 0.000 0.827 73 L CB -0.241 41.117 42.059 -1.169 0.000 0.915 73 L HN 0.636 nan 8.230 nan 0.000 0.448 74 Y N -4.210 116.167 120.300 0.127 0.000 2.481 74 Y HA 0.163 4.713 4.550 0.000 0.000 0.247 74 Y C 0.783 176.809 175.900 0.210 0.000 1.151 74 Y CA -1.077 57.093 58.100 0.115 0.000 1.238 74 Y CB -0.177 38.329 38.460 0.077 0.000 1.179 74 Y HN 0.020 nan 8.280 nan 0.000 0.524 80 D N 1.928 122.332 120.400 0.007 0.000 2.506 80 D HA 0.014 4.654 4.640 0.000 0.000 0.234 80 D C 0.350 176.632 176.300 -0.030 0.000 1.143 80 D CA 0.925 54.929 54.000 0.006 0.000 0.871 80 D CB 0.635 41.476 40.800 0.069 0.000 1.190 80 D HN 0.163 nan 8.370 nan 0.000 0.459 81 Q N 2.289 122.059 119.800 -0.050 0.000 3.605 81 Q HA 0.169 4.509 4.340 0.000 0.000 0.222 81 Q C -1.365 174.580 176.000 -0.092 0.000 0.915 81 Q CA -0.658 55.107 55.803 -0.064 0.000 0.731 81 Q CB 0.197 28.905 28.738 -0.049 0.000 1.423 81 Q HN 0.177 nan 8.270 nan 0.000 0.446 82 L N 2.558 123.695 121.223 -0.143 0.000 2.453 82 L HA 0.297 4.637 4.340 0.000 0.000 0.272 82 L C -0.145 176.612 176.870 -0.188 0.000 1.182 82 L CA 0.610 55.322 54.840 -0.215 0.000 0.858 82 L CB 0.235 42.044 42.059 -0.416 0.000 1.120 82 L HN 0.575 nan 8.230 nan 0.000 0.474 83 L N 5.641 126.766 121.223 -0.164 0.000 2.346 83 L HA 0.547 4.887 4.340 0.000 0.000 0.276 83 L C -2.154 174.628 176.870 -0.146 0.000 1.006 83 L CA -1.726 53.037 54.840 -0.128 0.000 0.817 83 L CB 2.275 44.284 42.059 -0.083 0.000 1.272 83 L HN 0.445 nan 8.230 nan 0.000 0.421 84 P HA 0.219 nan 4.420 nan 0.000 0.278 84 P C -0.968 176.282 177.300 -0.085 0.000 1.258 84 P CA -0.417 62.614 63.100 -0.116 0.000 0.811 84 P CB 1.842 33.481 31.700 -0.101 0.000 1.063 85 V N -1.592 118.286 119.914 -0.060 0.000 2.483 85 V HA 0.413 4.533 4.120 0.000 0.000 0.295 85 V C 1.466 177.521 176.094 -0.066 0.000 1.035 85 V CA -0.169 62.094 62.300 -0.063 0.000 0.896 85 V CB 0.811 32.617 31.823 -0.027 0.000 0.986 85 V HN 0.688 nan 8.190 nan 0.000 0.447 86 S N 3.324 118.960 115.700 -0.107 0.000 2.404 86 S HA 0.224 4.694 4.470 0.000 0.000 0.223 86 S C 0.867 175.419 174.600 -0.080 0.000 1.040 86 S CA 0.637 58.775 58.200 -0.103 0.000 0.957 86 S CB -0.064 63.041 63.200 -0.158 0.000 0.826 86 S HN 0.916 nan 8.310 nan 0.000 0.491 87 R N -0.581 119.859 120.500 -0.099 0.000 2.707 87 R HA 0.604 4.944 4.340 0.000 0.000 0.272 87 R C -2.099 174.202 176.300 0.003 0.000 1.011 87 R CA -0.608 55.470 56.100 -0.037 0.000 0.893 87 R CB 1.319 31.602 30.300 -0.027 0.000 1.233 87 R HN 0.302 nan 8.270 nan 0.000 0.464 88 I N 4.744 125.339 120.570 0.042 0.000 2.439 88 I HA 0.376 4.546 4.170 0.000 0.000 0.285 88 I C -0.585 175.573 176.117 0.068 0.000 1.021 88 I CA -0.578 60.762 61.300 0.066 0.000 1.091 88 I CB 1.952 39.991 38.000 0.066 0.000 1.242 88 I HN 0.457 nan 8.210 nan 0.000 0.439 89 I N 7.264 127.876 120.570 0.070 0.000 2.460 89 I HA 0.284 4.454 4.170 0.000 0.000 0.277 89 I C -0.110 176.123 176.117 0.193 0.000 1.057 89 I CA -0.576 60.740 61.300 0.027 0.000 1.179 89 I CB 1.211 39.017 38.000 -0.324 0.000 1.329 89 I HN 0.213 nan 8.210 nan 0.000 0.478 90 V N 4.216 124.237 119.914 0.179 0.000 2.953 90 V HA 0.123 4.243 4.120 0.000 0.000 0.304 90 V C 0.605 176.810 176.094 0.185 0.000 1.073 90 V CA -0.536 61.855 62.300 0.151 0.000 1.064 90 V CB 1.137 33.030 31.823 0.116 0.000 1.047 90 V HN 0.549 nan 8.190 nan 0.000 0.478 91 H N 6.156 125.119 119.070 -0.178 0.000 2.767 91 H HA 0.148 4.704 4.556 0.000 0.000 0.316 91 H C -1.479 173.815 175.328 -0.057 0.000 1.059 91 H CA -1.705 54.090 56.048 -0.422 0.000 1.461 91 H CB 1.846 31.093 29.762 -0.859 0.000 1.475 91 H HN 0.397 nan 8.280 nan 0.000 0.531 92 P HA -0.180 nan 4.420 nan 0.000 0.217 92 P C 0.520 177.950 177.300 0.218 0.000 1.148 92 P CA 1.288 64.461 63.100 0.121 0.000 0.828 92 P CB 0.299 32.031 31.700 0.052 0.000 0.783 93 Q N -1.479 118.553 119.800 0.387 0.000 2.373 93 Q HA 0.079 4.419 4.340 0.000 0.000 0.206 93 Q C 0.211 176.339 176.000 0.213 0.000 0.942 93 Q CA -0.217 55.747 55.803 0.269 0.000 0.953 93 Q CB -0.397 28.510 28.738 0.282 0.000 1.022 93 Q HN 0.266 nan 8.270 nan 0.000 0.502 94 F N -0.262 119.745 119.950 0.095 0.000 2.408 94 F HA 0.212 4.739 4.527 0.000 0.000 0.344 94 F C 0.054 175.926 175.800 0.121 0.000 1.112 94 F CA -0.604 57.421 58.000 0.042 0.000 1.096 94 F CB 0.745 39.730 39.000 -0.024 0.000 1.129 94 F HN -0.063 nan 8.300 nan 0.000 0.486 95 Y N 2.308 121.806 120.300 -1.336 0.000 2.557 95 Y HA 0.316 4.866 4.550 0.000 0.000 0.275 95 Y C -0.448 174.744 175.900 -1.180 0.000 1.163 95 Y CA 0.329 57.777 58.100 -1.086 0.000 1.086 95 Y CB 0.523 38.703 38.460 -0.467 0.000 1.338 95 Y HN 0.504 nan 8.280 nan 0.000 0.534 96 T N 0.121 114.119 114.554 -0.927 0.000 2.916 96 T HA 0.575 4.925 4.350 0.000 0.000 0.305 96 T C 0.604 175.200 174.700 -0.173 0.000 1.119 96 T CA -0.064 61.742 62.100 -0.490 0.000 1.008 96 T CB 1.699 70.387 68.868 -0.300 0.000 1.129 96 T HN 0.130 nan 8.240 nan 0.000 0.480 97 A N 1.222 123.950 122.820 -0.154 0.000 1.898 97 A HA -0.062 4.258 4.320 0.000 0.000 0.216 97 A C 1.972 179.173 177.584 -0.639 0.000 1.181 97 A CA 1.525 53.411 52.037 -0.252 0.000 0.620 97 A CB -0.541 18.226 19.000 -0.388 0.000 0.819 97 A HN 0.724 nan 8.150 nan 0.000 0.442 98 Q N -0.138 119.120 119.800 -0.905 0.000 2.167 98 Q HA 0.037 4.377 4.340 0.000 0.000 0.202 98 Q C 1.727 177.441 176.000 -0.475 0.000 0.970 98 Q CA 1.258 56.403 55.803 -1.098 0.000 0.855 98 Q CB -0.400 27.772 28.738 -0.944 0.000 0.911 98 Q HN 0.758 nan 8.270 nan 0.000 0.438 99 I N -0.808 119.577 120.570 -0.308 0.000 2.761 99 I HA 0.044 4.214 4.170 0.000 0.000 0.261 99 I C 1.002 177.065 176.117 -0.091 0.000 1.198 99 I CA 0.530 61.734 61.300 -0.159 0.000 1.482 99 I CB -0.273 37.654 38.000 -0.122 0.000 1.100 99 I HN 0.290 nan 8.210 nan 0.000 0.445 100 G N 0.224 108.978 108.800 -0.076 0.000 2.566 100 G HA2 0.122 4.082 3.960 0.000 0.000 0.599 100 G HA3 0.122 4.082 3.960 0.000 0.000 0.599 100 G C 0.314 175.246 174.900 0.054 0.000 1.292 100 G CA -0.487 44.612 45.100 -0.002 0.000 0.922 100 G HN 0.955 nan 8.290 nan 0.000 0.514 101 A N -1.306 121.504 122.820 -0.017 0.000 2.925 101 A HA -0.064 4.256 4.320 0.000 0.000 0.265 101 A C 0.607 178.001 177.584 -0.317 0.000 1.419 101 A CA 1.996 53.870 52.037 -0.272 0.000 0.807 101 A CB -1.665 17.214 19.000 -0.202 0.000 1.043 101 A HN 2.314 nan 8.150 nan 0.000 0.600 102 D N 0.139 120.400 120.400 -0.232 0.000 2.551 102 D HA 0.533 5.173 4.640 0.000 0.000 0.223 102 D C -0.180 175.883 176.300 -0.395 0.000 1.144 102 D CA 0.650 54.448 54.000 -0.337 0.000 1.025 102 D CB -0.398 40.355 40.800 -0.079 0.000 1.085 102 D HN 0.720 nan 8.370 nan 0.000 0.506 103 I N 0.862 121.112 120.570 -0.533 0.000 2.918 103 I HA 0.701 4.871 4.170 0.000 0.000 0.301 103 I C -1.824 174.138 176.117 -0.259 0.000 1.312 103 I CA -0.544 60.534 61.300 -0.371 0.000 1.007 103 I CB 1.818 39.529 38.000 -0.482 0.000 1.281 103 I HN 0.256 nan 8.210 nan 0.000 0.440 104 A N 6.167 128.973 122.820 -0.023 0.000 2.601 104 A HA 0.806 5.126 4.320 0.000 0.000 0.291 104 A C -2.259 175.444 177.584 0.199 0.000 1.075 104 A CA -0.557 51.562 52.037 0.136 0.000 0.671 104 A CB 1.510 20.514 19.000 0.006 0.000 1.277 104 A HN 0.612 nan 8.150 nan 0.000 0.417 105 L N 0.388 121.737 121.223 0.209 0.000 2.354 105 L HA 0.664 5.004 4.340 0.000 0.000 0.269 105 L C -1.153 175.851 176.870 0.224 0.000 1.005 105 L CA -0.634 54.313 54.840 0.178 0.000 0.819 105 L CB 2.000 44.060 42.059 0.002 0.000 1.311 105 L HN 0.617 nan 8.230 nan 0.000 0.423 106 L N 2.258 123.646 121.223 0.275 0.000 2.372 106 L HA 0.407 4.747 4.340 0.000 0.000 0.273 106 L C -0.325 176.574 176.870 0.048 0.000 0.989 106 L CA -0.385 54.544 54.840 0.149 0.000 0.841 106 L CB 1.992 44.098 42.059 0.077 0.000 1.225 106 L HN 0.587 nan 8.230 nan 0.000 0.414 107 E N 4.079 124.133 120.200 -0.244 0.000 2.223 107 E HA 0.375 4.725 4.350 0.000 0.000 0.282 107 E C -0.709 175.613 176.600 -0.464 0.000 1.046 107 E CA -0.518 55.346 56.400 -0.893 0.000 0.857 107 E CB 0.903 29.929 29.700 -1.123 0.000 1.055 107 E HN 0.471 nan 8.360 nan 0.000 0.409 108 L N 3.799 124.769 121.223 -0.423 0.000 2.466 108 L HA 0.114 4.454 4.340 0.000 0.000 0.257 108 L C 1.633 178.370 176.870 -0.222 0.000 1.189 108 L CA -0.018 54.684 54.840 -0.229 0.000 0.813 108 L CB 0.532 42.502 42.059 -0.150 0.000 1.118 108 L HN 0.768 nan 8.230 nan 0.000 0.471 109 E N 0.057 120.172 120.200 -0.143 0.000 2.046 109 E HA -0.056 4.294 4.350 0.000 0.000 0.190 109 E C -0.183 176.356 176.600 -0.101 0.000 0.982 109 E CA 0.976 57.307 56.400 -0.115 0.000 0.800 109 E CB 0.420 30.069 29.700 -0.084 0.000 0.756 109 E HN 0.562 nan 8.360 nan 0.000 0.449 110 E N -0.064 120.086 120.200 -0.084 0.000 2.312 110 E HA 0.335 4.686 4.350 0.000 0.000 0.267 110 E C -2.597 173.975 176.600 -0.047 0.000 0.894 110 E CA -2.341 54.024 56.400 -0.058 0.000 0.773 110 E CB 2.037 31.713 29.700 -0.041 0.000 1.241 110 E HN -0.047 nan 8.360 nan 0.000 0.432 111 P HA -0.016 nan 4.420 nan 0.000 0.269 111 P C -0.729 176.572 177.300 0.001 0.000 1.215 111 P CA -0.337 62.763 63.100 0.000 0.000 0.780 111 P CB 0.482 32.190 31.700 0.014 0.000 0.898 112 V N -0.369 119.553 119.914 0.013 0.000 2.837 112 V HA 0.458 4.578 4.120 0.000 0.000 0.310 112 V C 0.008 176.115 176.094 0.022 0.000 1.059 112 V CA -0.823 61.488 62.300 0.018 0.000 1.004 112 V CB 1.390 33.234 31.823 0.035 0.000 1.045 112 V HN 0.324 nan 8.190 nan 0.000 0.465 113 K N 3.031 123.446 120.400 0.024 0.000 2.266 113 K HA 0.502 4.822 4.320 0.000 0.000 0.274 113 K C -0.307 176.321 176.600 0.046 0.000 1.090 113 K CA -0.603 55.700 56.287 0.027 0.000 0.925 113 K CB 0.927 33.439 32.500 0.021 0.000 1.225 113 K HN 0.974 nan 8.250 nan 0.000 0.458 114 V N 1.804 121.751 119.914 0.054 0.000 2.763 114 V HA 0.261 4.381 4.120 0.000 0.000 0.306 114 V C 0.151 176.296 176.094 0.084 0.000 1.059 114 V CA 0.047 62.402 62.300 0.091 0.000 1.138 114 V CB 0.858 32.739 31.823 0.097 0.000 0.940 114 V HN 0.840 nan 8.190 nan 0.000 0.489 115 S N 2.066 117.844 115.700 0.129 0.000 2.998 115 S HA 0.493 4.963 4.470 0.000 0.000 0.321 115 S C 0.985 175.682 174.600 0.163 0.000 1.171 115 S CA -0.010 58.251 58.200 0.101 0.000 0.882 115 S CB 0.973 64.233 63.200 0.099 0.000 1.301 115 S HN 1.574 nan 8.310 nan 0.000 0.629 116 S N -0.064 115.668 115.700 0.054 0.000 2.436 116 S HA -0.004 4.466 4.470 0.000 0.000 0.228 116 S C 1.270 175.823 174.600 -0.077 0.000 1.014 116 S CA 0.712 58.902 58.200 -0.018 0.000 0.950 116 S CB -0.855 62.219 63.200 -0.210 0.000 0.784 116 S HN 0.736 nan 8.310 nan 0.000 0.504 117 H N -0.052 119.048 119.070 0.051 0.000 2.520 117 H HA 0.406 4.962 4.556 0.000 0.000 0.279 117 H C 0.240 175.503 175.328 -0.108 0.000 0.990 117 H CA 0.763 56.779 56.048 -0.053 0.000 1.288 117 H CB 0.540 30.279 29.762 -0.039 0.000 1.446 117 H HN 0.339 nan 8.280 nan 0.000 0.538 118 V N 3.878 123.842 119.914 0.084 0.000 2.385 118 V HA 0.289 4.409 4.120 0.000 0.000 0.277 118 V C -1.147 175.008 176.094 0.101 0.000 1.012 118 V CA -0.490 61.823 62.300 0.021 0.000 0.832 118 V CB 0.771 32.629 31.823 0.058 0.000 1.028 118 V HN 0.515 nan 8.190 nan 0.000 0.436 119 H N 2.179 121.306 119.070 0.094 0.000 3.046 119 H HA 0.472 5.029 4.556 0.000 0.000 0.361 119 H C -0.374 175.124 175.328 0.283 0.000 1.235 119 H CA -0.133 56.004 56.048 0.148 0.000 1.146 119 H CB 1.607 31.440 29.762 0.118 0.000 1.859 119 H HN 0.555 nan 8.280 nan 0.000 0.548 120 T N -0.357 114.436 114.554 0.399 0.000 2.908 120 T HA 0.174 4.524 4.350 0.000 0.000 0.325 120 T C 0.508 175.448 174.700 0.400 0.000 1.092 120 T CA -0.500 61.814 62.100 0.356 0.000 1.125 120 T CB 0.924 69.934 68.868 0.237 0.000 1.016 120 T HN 0.423 nan 8.240 nan 0.000 0.550 121 V N 2.304 122.312 119.914 0.158 0.000 2.617 121 V HA 0.446 4.566 4.120 0.000 0.000 0.298 121 V C 0.358 176.372 176.094 -0.134 0.000 1.048 121 V CA -0.630 61.481 62.300 -0.316 0.000 0.964 121 V CB 1.692 32.930 31.823 -0.974 0.000 1.004 121 V HN 1.185 nan 8.190 nan 0.000 0.466 122 T N 7.949 122.426 114.554 -0.129 0.000 2.761 122 T HA 0.383 4.733 4.350 0.000 0.000 0.296 122 T C -0.014 174.685 174.700 -0.001 0.000 0.934 122 T CA -0.070 62.028 62.100 -0.004 0.000 1.091 122 T CB 0.156 69.052 68.868 0.047 0.000 0.896 122 T HN 0.498 nan 8.240 nan 0.000 0.515 123 L N 6.576 127.828 121.223 0.049 0.000 2.416 123 L HA 0.288 4.628 4.340 0.000 0.000 0.272 123 L C -1.403 175.535 176.870 0.112 0.000 1.161 123 L CA -1.911 52.969 54.840 0.066 0.000 0.845 123 L CB 0.196 42.302 42.059 0.079 0.000 1.119 123 L HN 0.390 nan 8.230 nan 0.000 0.464 124 P HA 0.224 nan 4.420 nan 0.000 0.272 124 P C -2.661 174.732 177.300 0.156 0.000 1.230 124 P CA -1.330 61.909 63.100 0.231 0.000 0.788 124 P CB -0.041 31.958 31.700 0.499 0.000 0.949 125 P HA 0.141 nan 4.420 nan 0.000 0.274 125 P C 0.650 177.984 177.300 0.056 0.000 1.237 125 P CA -0.208 62.934 63.100 0.070 0.000 0.793 125 P CB 0.182 31.900 31.700 0.029 0.000 0.977 126 A N 1.382 124.232 122.820 0.051 0.000 2.131 126 A HA -0.152 4.168 4.320 0.000 0.000 0.220 126 A C 1.913 179.500 177.584 0.004 0.000 1.158 126 A CA 1.843 53.900 52.037 0.033 0.000 0.665 126 A CB -1.433 17.580 19.000 0.023 0.000 0.795 126 A HN 0.535 nan 8.150 nan 0.000 0.460 127 S N -0.103 115.587 115.700 -0.016 0.000 2.406 127 S HA -0.014 4.456 4.470 0.000 0.000 0.228 127 S C 0.875 175.415 174.600 -0.099 0.000 1.020 127 S CA 0.148 58.321 58.200 -0.046 0.000 0.965 127 S CB -0.124 63.049 63.200 -0.044 0.000 0.798 127 S HN 0.590 nan 8.310 nan 0.000 0.488 128 E N 1.444 121.543 120.200 -0.167 0.000 2.438 128 E HA 0.075 4.425 4.350 0.000 0.000 0.261 128 E C 0.995 177.368 176.600 -0.379 0.000 1.103 128 E CA 0.636 56.796 56.400 -0.401 0.000 0.959 128 E CB 0.787 30.043 29.700 -0.741 0.000 0.958 128 E HN 0.488 nan 8.360 nan 0.000 0.447 129 T N -1.968 112.290 114.554 -0.494 0.000 2.980 129 T HA 0.123 4.473 4.350 0.000 0.000 0.252 129 T C 0.305 174.970 174.700 -0.058 0.000 0.962 129 T CA -0.291 61.700 62.100 -0.181 0.000 0.932 129 T CB -0.031 68.796 68.868 -0.069 0.000 1.188 129 T HN 0.372 nan 8.240 nan 0.000 0.500 130 F N 2.433 122.394 119.950 0.019 0.000 2.685 130 F HA -0.093 4.434 4.527 0.000 0.000 0.336 130 F C -2.135 173.668 175.800 0.006 0.000 1.061 130 F CA -0.719 57.289 58.000 0.013 0.000 1.118 130 F CB -2.182 36.823 39.000 0.008 0.000 1.436 130 F HN 0.202 nan 8.300 nan 0.000 0.816 131 P HA 0.099 nan 4.420 nan 0.000 0.271 131 P C -2.288 175.051 177.300 0.064 0.000 1.233 131 P CA -0.946 62.190 63.100 0.060 0.000 0.789 131 P CB 0.305 32.019 31.700 0.023 0.000 0.951 132 P HA 0.018 nan 4.420 nan 0.000 0.264 132 P C 0.801 178.117 177.300 0.027 0.000 1.193 132 P CA 1.015 64.133 63.100 0.031 0.000 0.763 132 P CB -0.112 31.603 31.700 0.026 0.000 0.810 133 G N 2.343 111.156 108.800 0.023 0.000 2.205 133 G HA2 -0.162 3.798 3.960 0.000 0.000 0.180 133 G HA3 -0.162 3.798 3.960 0.000 0.000 0.180 133 G C 0.196 175.118 174.900 0.037 0.000 1.004 133 G CA -0.551 44.562 45.100 0.022 0.000 0.670 133 G HN 0.410 nan 8.290 nan 0.000 0.496 134 M N 2.350 121.984 119.600 0.056 0.000 2.219 134 M HA 0.262 4.742 4.480 0.000 0.000 0.353 134 M C -2.047 174.303 176.300 0.083 0.000 1.304 134 M CA -1.558 53.797 55.300 0.092 0.000 1.115 134 M CB 0.490 33.184 32.600 0.155 0.000 1.664 134 M HN 0.032 nan 8.290 nan 0.000 0.459 135 P HA 0.198 nan 4.420 nan 0.000 0.273 135 P C -1.009 176.464 177.300 0.288 0.000 1.428 135 P CA -0.181 63.022 63.100 0.172 0.000 0.995 135 P CB -0.123 31.708 31.700 0.219 0.000 1.286 136 c N 3.623 122.302 118.600 0.131 0.000 2.562 136 c HA 0.671 5.241 4.570 0.000 0.000 0.332 136 c C -0.420 173.674 174.090 0.006 0.000 1.201 136 c CA -0.294 56.145 56.329 0.184 0.000 1.803 136 c CB 1.020 43.525 42.510 -0.008 0.000 2.328 136 c HN 0.532 nan 8.230 nan 0.000 0.500 137 W N 0.376 121.653 121.300 -0.039 0.000 3.032 137 W HA 0.697 5.357 4.660 0.000 0.000 0.335 137 W C -0.971 175.362 176.519 -0.309 0.000 1.154 137 W CA -0.550 56.688 57.345 -0.178 0.000 1.204 137 W CB 1.268 30.572 29.460 -0.260 0.000 1.416 137 W HN 0.383 nan 8.180 nan 0.000 0.521 138 V N 1.990 121.860 119.914 -0.073 0.000 2.769 138 V HA 0.846 4.966 4.120 0.000 0.000 0.312 138 V C -0.240 175.718 176.094 -0.226 0.000 1.061 138 V CA -0.898 61.337 62.300 -0.108 0.000 0.931 138 V CB 1.810 33.648 31.823 0.025 0.000 1.010 138 V HN 0.553 nan 8.190 nan 0.000 0.433 139 T N 0.029 114.394 114.554 -0.314 0.000 2.916 139 T HA 0.934 5.284 4.350 0.000 0.000 0.305 139 T C -0.282 174.236 174.700 -0.304 0.000 1.119 139 T CA -0.267 61.577 62.100 -0.427 0.000 1.008 139 T CB 2.043 70.403 68.868 -0.846 0.000 1.129 139 T HN 1.456 nan 8.240 nan 0.000 0.480 140 G N -0.005 108.601 108.800 -0.323 0.000 2.349 140 G HA2 0.449 4.409 3.960 0.000 0.000 0.294 140 G HA3 0.449 4.409 3.960 0.000 0.000 0.294 140 G C -1.576 173.186 174.900 -0.229 0.000 1.380 140 G CA -0.865 44.098 45.100 -0.228 0.000 0.811 140 G HN 0.671 nan 8.290 nan 0.000 0.519 141 W N 1.475 122.711 121.300 -0.106 0.000 2.616 141 W HA 0.448 5.108 4.660 0.000 0.000 0.419 141 W C 0.738 177.203 176.519 -0.091 0.000 0.835 141 W CA -0.208 57.036 57.345 -0.168 0.000 2.483 141 W CB 0.995 30.193 29.460 -0.436 0.000 1.289 141 W HN 0.795 nan 8.180 nan 0.000 0.755 142 G N 0.491 109.402 108.800 0.184 0.000 2.531 142 G HA2 0.180 4.140 3.960 0.000 0.000 0.281 142 G HA3 0.180 4.140 3.960 0.000 0.000 0.281 142 G C -0.440 174.546 174.900 0.142 0.000 1.382 142 G CA -0.414 44.790 45.100 0.174 0.000 1.045 142 G HN -0.192 nan 8.290 nan 0.000 0.533 143 D N -0.503 119.971 120.400 0.125 0.000 2.423 143 D HA 0.153 4.793 4.640 0.000 0.000 0.238 143 D C 1.502 177.850 176.300 0.081 0.000 1.142 143 D CA 0.023 54.086 54.000 0.105 0.000 0.884 143 D CB 1.697 42.551 40.800 0.090 0.000 1.199 143 D HN 0.233 nan 8.370 nan 0.000 0.438 144 V N -1.845 118.113 119.914 0.073 0.000 3.621 144 V HA 0.251 4.371 4.120 0.000 0.000 0.285 144 V C 0.280 176.399 176.094 0.041 0.000 1.346 144 V CA 0.226 62.558 62.300 0.054 0.000 1.104 144 V CB 0.123 31.978 31.823 0.054 0.000 0.913 144 V HN 0.374 nan 8.190 nan 0.000 0.432 145 D N -0.476 119.950 120.400 0.044 0.000 2.755 145 D HA 0.199 4.839 4.640 0.000 0.000 0.277 145 D C -1.282 175.041 176.300 0.040 0.000 1.261 145 D CA -0.594 53.427 54.000 0.034 0.000 0.759 145 D CB 1.335 42.153 40.800 0.029 0.000 1.279 145 D HN 0.171 nan 8.370 nan 0.000 0.420 146 N N 2.156 120.876 118.700 0.032 0.000 2.454 146 N HA 0.108 4.848 4.740 0.000 0.000 0.260 146 N C -0.163 175.371 175.510 0.039 0.000 1.218 146 N CA 0.455 53.527 53.050 0.036 0.000 0.904 146 N CB 0.429 38.933 38.487 0.027 0.000 1.065 146 N HN 0.395 nan 8.380 nan 0.000 0.462 150 R N 1.014 121.574 120.500 0.099 0.000 2.738 150 R HA 0.385 4.725 4.340 0.000 0.000 0.268 150 R C 0.702 177.098 176.300 0.159 0.000 1.062 150 R CA -0.534 55.647 56.100 0.135 0.000 1.158 150 R CB 0.295 30.686 30.300 0.151 0.000 1.046 150 R HN 0.277 nan 8.270 nan 0.000 0.493 151 L N 1.913 123.263 121.223 0.211 0.000 2.440 151 L HA 0.161 4.502 4.340 0.000 0.000 0.184 151 L C -1.127 175.905 176.870 0.270 0.000 1.111 151 L CA -0.703 54.284 54.840 0.245 0.000 0.910 151 L CB -0.783 41.471 42.059 0.325 0.000 1.455 151 L HN 0.888 nan 8.230 nan 0.000 0.523 152 P HA -0.218 nan 4.420 nan 0.000 0.274 152 P C -0.549 176.688 177.300 -0.104 0.000 1.315 152 P CA 0.440 63.331 63.100 -0.348 0.000 0.750 152 P CB -1.029 30.598 31.700 -0.121 0.000 1.153 153 F N -3.128 116.947 119.950 0.209 0.000 2.905 153 F HA -0.137 4.390 4.527 0.000 0.000 0.291 153 F C -1.603 174.333 175.800 0.227 0.000 1.002 153 F CA -0.815 57.299 58.000 0.190 0.000 0.978 153 F CB -2.891 36.155 39.000 0.076 0.000 1.036 153 F HN 0.216 nan 8.300 nan 0.000 0.820 154 P HA 0.265 nan 4.420 nan 0.000 0.274 154 P C 0.038 177.327 177.300 -0.019 0.000 1.237 154 P CA -0.460 62.573 63.100 -0.112 0.000 0.793 154 P CB 1.639 33.275 31.700 -0.107 0.000 0.977 155 L N 2.461 123.543 121.223 -0.234 0.000 2.367 155 L HA 0.224 4.564 4.340 0.000 0.000 0.275 155 L C 0.325 176.991 176.870 -0.339 0.000 1.129 155 L CA 0.579 55.027 54.840 -0.653 0.000 0.839 155 L CB -0.081 41.568 42.059 -0.683 0.000 1.133 155 L HN 0.255 nan 8.230 nan 0.000 0.453 156 K N 4.066 124.270 120.400 -0.327 0.000 2.221 156 K HA 0.508 4.828 4.320 0.000 0.000 0.243 156 K C -1.204 175.307 176.600 -0.149 0.000 0.968 156 K CA -0.769 55.432 56.287 -0.143 0.000 0.846 156 K CB 2.027 34.485 32.500 -0.070 0.000 1.141 156 K HN 0.765 nan 8.250 nan 0.000 0.434 157 Q N -0.669 119.126 119.800 -0.009 0.000 2.345 157 Q HA 0.661 5.001 4.340 0.000 0.000 0.275 157 Q C -1.582 174.538 176.000 0.201 0.000 1.063 157 Q CA -1.001 54.832 55.803 0.050 0.000 0.819 157 Q CB 2.277 31.139 28.738 0.207 0.000 1.356 157 Q HN 0.274 nan 8.270 nan 0.000 0.418 158 V N 1.362 121.363 119.914 0.145 0.000 2.888 158 V HA 0.531 4.651 4.120 0.000 0.000 0.309 158 V C -1.535 174.356 176.094 -0.338 0.000 1.114 158 V CA -0.716 61.564 62.300 -0.034 0.000 0.940 158 V CB 2.231 34.014 31.823 -0.067 0.000 1.021 158 V HN 0.846 nan 8.190 nan 0.000 0.426 159 K N 4.939 124.801 120.400 -0.897 0.000 2.248 159 K HA 0.682 5.002 4.320 0.000 0.000 0.281 159 K C -0.849 175.386 176.600 -0.608 0.000 1.054 159 K CA -0.405 55.076 56.287 -1.343 0.000 0.903 159 K CB 1.389 32.838 32.500 -1.751 0.000 1.077 159 K HN 0.780 nan 8.250 nan 0.000 0.474 160 V N 1.872 121.519 119.914 -0.446 0.000 2.769 160 V HA 0.663 4.783 4.120 0.000 0.000 0.312 160 V C -2.644 173.328 176.094 -0.204 0.000 1.061 160 V CA -2.502 59.642 62.300 -0.259 0.000 0.931 160 V CB 1.458 33.169 31.823 -0.187 0.000 1.010 160 V HN 0.730 nan 8.190 nan 0.000 0.433 161 P HA 0.394 nan 4.420 nan 0.000 0.286 161 P C -0.457 176.792 177.300 -0.085 0.000 1.269 161 P CA -0.291 62.752 63.100 -0.094 0.000 0.787 161 P CB 1.314 32.972 31.700 -0.069 0.000 0.920 162 I N 4.019 124.552 120.570 -0.063 0.000 2.634 162 I HA 0.203 4.373 4.170 0.000 0.000 0.284 162 I C 0.896 177.001 176.117 -0.021 0.000 1.124 162 I CA 0.091 61.360 61.300 -0.051 0.000 1.417 162 I CB 0.257 38.258 38.000 0.002 0.000 1.396 162 I HN 0.468 nan 8.210 nan 0.000 0.571 163 M N 5.240 124.832 119.600 -0.014 0.000 2.395 163 M HA 0.298 4.778 4.480 0.000 0.000 0.307 163 M C -0.140 176.172 176.300 0.020 0.000 1.091 163 M CA -0.588 54.716 55.300 0.006 0.000 0.919 163 M CB 1.921 34.524 32.600 0.005 0.000 1.662 163 M HN 0.575 nan 8.290 nan 0.000 0.440 164 E N 2.715 122.938 120.200 0.037 0.000 2.376 164 E HA -0.010 4.340 4.350 0.000 0.000 0.266 164 E C 0.033 176.654 176.600 0.035 0.000 1.009 164 E CA 0.041 56.478 56.400 0.061 0.000 0.902 164 E CB 0.760 30.517 29.700 0.095 0.000 0.972 164 E HN 0.842 nan 8.360 nan 0.000 0.439 165 N N 2.648 121.339 118.700 -0.015 0.000 2.049 165 N HA -0.231 4.509 4.740 0.000 0.000 0.198 165 N C 1.193 176.571 175.510 -0.220 0.000 1.030 165 N CA 1.940 54.894 53.050 -0.161 0.000 0.870 165 N CB -0.370 37.938 38.487 -0.298 0.000 1.045 165 N HN 0.550 nan 8.380 nan 0.000 0.434 166 H N -0.575 118.508 119.070 0.023 0.000 2.456 166 H HA 0.016 4.572 4.556 0.000 0.000 0.296 166 H C 1.540 176.886 175.328 0.030 0.000 1.079 166 H CA 0.854 56.917 56.048 0.025 0.000 1.322 166 H CB 0.042 29.817 29.762 0.021 0.000 1.388 166 H HN 0.215 nan 8.280 nan 0.000 0.538 167 I N -0.593 120.040 120.570 0.105 0.000 2.333 167 I HA -0.206 3.964 4.170 0.000 0.000 0.246 167 I C 2.584 178.736 176.117 0.058 0.000 1.106 167 I CA 0.571 61.915 61.300 0.074 0.000 1.411 167 I CB -1.201 36.834 38.000 0.058 0.000 1.082 167 I HN 0.402 nan 8.210 nan 0.000 0.420 168 c N 1.286 119.913 118.600 0.045 0.000 2.425 168 c HA -0.217 4.353 4.570 0.000 0.000 0.277 168 c C 2.618 176.780 174.090 0.120 0.000 1.280 168 c CA 1.581 57.952 56.329 0.071 0.000 1.744 168 c CB -1.010 41.517 42.510 0.028 0.000 1.989 168 c HN 0.556 nan 8.230 nan 0.000 0.491 169 D N 0.033 120.460 120.400 0.045 0.000 2.144 169 D HA -0.035 4.605 4.640 0.000 0.000 0.200 169 D C 2.206 178.571 176.300 0.109 0.000 0.978 169 D CA 1.496 55.531 54.000 0.058 0.000 0.833 169 D CB -0.068 40.727 40.800 -0.009 0.000 0.961 169 D HN 0.534 nan 8.370 nan 0.000 0.470 170 A N 0.692 123.563 122.820 0.085 0.000 1.858 170 A HA -0.209 4.111 4.320 0.000 0.000 0.216 170 A C 2.095 179.722 177.584 0.072 0.000 1.190 170 A CA 1.637 53.719 52.037 0.074 0.000 0.617 170 A CB -0.558 18.479 19.000 0.061 0.000 0.827 170 A HN 0.171 nan 8.150 nan 0.000 0.443 171 K N -1.572 118.867 120.400 0.065 0.000 2.044 171 K HA -0.215 4.105 4.320 0.000 0.000 0.210 171 K C 1.851 178.448 176.600 -0.005 0.000 1.049 171 K CA 2.027 58.323 56.287 0.014 0.000 0.927 171 K CB -0.470 32.026 32.500 -0.007 0.000 0.713 171 K HN 0.580 nan 8.250 nan 0.000 0.443 172 Y N 1.122 121.413 120.300 -0.016 0.000 2.122 172 Y HA -0.200 4.350 4.550 0.000 0.000 0.249 172 Y C 0.948 176.860 175.900 0.020 0.000 1.070 172 Y CA 1.084 59.182 58.100 -0.003 0.000 1.059 172 Y CB -0.426 38.033 38.460 -0.002 0.000 0.988 172 Y HN -0.248 nan 8.280 nan 0.000 0.480 173 V N 1.545 121.477 119.914 0.030 0.000 3.738 173 V HA -0.301 3.819 4.120 0.000 0.000 0.531 173 V C -0.471 175.643 176.094 0.033 0.000 0.682 173 V CA -0.061 62.256 62.300 0.028 0.000 2.089 173 V CB -0.482 31.358 31.823 0.027 0.000 2.491 173 V HN 0.343 nan 8.190 nan 0.000 0.517 174 R N 4.973 125.488 120.500 0.024 0.000 2.221 174 R HA 0.523 4.863 4.340 0.000 0.000 0.327 174 R C 0.808 177.120 176.300 0.021 0.000 1.033 174 R CA -0.436 55.675 56.100 0.019 0.000 0.887 174 R CB 0.915 31.220 30.300 0.007 0.000 1.057 174 R HN 0.743 nan 8.270 nan 0.000 0.455 175 I N 1.256 121.845 120.570 0.032 0.000 2.556 175 I HA -0.025 4.145 4.170 0.000 0.000 0.251 175 I C 0.571 176.711 176.117 0.038 0.000 1.105 175 I CA 0.652 61.986 61.300 0.057 0.000 1.436 175 I CB 0.400 38.459 38.000 0.098 0.000 1.139 175 I HN 0.123 nan 8.210 nan 0.000 0.438 176 V N 3.362 123.245 119.914 -0.051 0.000 2.339 176 V HA 0.188 4.308 4.120 0.000 0.000 0.261 176 V C 0.355 176.409 176.094 -0.067 0.000 1.058 176 V CA -0.388 61.854 62.300 -0.096 0.000 0.897 176 V CB 0.327 32.043 31.823 -0.179 0.000 1.052 176 V HN 0.205 nan 8.190 nan 0.000 0.480 177 R N 2.571 123.054 120.500 -0.029 0.000 2.840 177 R HA 0.175 4.515 4.340 0.000 0.000 0.282 177 R C 1.085 177.327 176.300 -0.098 0.000 1.133 177 R CA -0.094 55.972 56.100 -0.056 0.000 1.208 177 R CB 0.187 30.456 30.300 -0.052 0.000 1.160 177 R HN 0.539 nan 8.270 nan 0.000 0.576 178 D N 0.053 120.384 120.400 -0.116 0.000 2.347 178 D HA -0.087 4.553 4.640 0.000 0.000 0.215 178 D C 0.135 176.283 176.300 -0.252 0.000 0.976 178 D CA 0.918 54.849 54.000 -0.115 0.000 0.884 178 D CB 0.050 40.841 40.800 -0.014 0.000 0.915 178 D HN 0.532 nan 8.370 nan 0.000 0.526 179 D N -0.358 119.769 120.400 -0.455 0.000 2.427 179 D HA 0.025 4.665 4.640 0.000 0.000 0.224 179 D C 0.432 176.635 176.300 -0.162 0.000 1.157 179 D CA -0.077 53.536 54.000 -0.645 0.000 0.828 179 D CB 0.045 40.224 40.800 -1.036 0.000 0.974 179 D HN 0.119 nan 8.370 nan 0.000 0.498 180 M N 0.324 119.873 119.600 -0.084 0.000 2.690 180 M HA 0.525 5.005 4.480 0.000 0.000 0.302 180 M C -1.143 175.160 176.300 0.004 0.000 1.234 180 M CA -1.025 54.275 55.300 0.001 0.000 0.853 180 M CB 3.454 36.060 32.600 0.011 0.000 1.748 180 M HN -0.086 nan 8.290 nan 0.000 0.469 181 L N 0.249 121.497 121.223 0.042 0.000 2.409 181 L HA 0.696 5.036 4.340 0.000 0.000 0.262 181 L C -1.811 175.093 176.870 0.057 0.000 0.992 181 L CA -0.473 54.390 54.840 0.039 0.000 0.817 181 L CB 2.058 44.144 42.059 0.045 0.000 1.350 181 L HN 0.825 nan 8.230 nan 0.000 0.411 182 c N 3.396 122.003 118.600 0.011 0.000 2.411 182 c HA 0.999 5.569 4.570 0.000 0.000 0.330 182 c C 0.009 174.086 174.090 -0.021 0.000 1.224 182 c CA -0.386 55.962 56.329 0.032 0.000 1.770 182 c CB 0.887 43.403 42.510 0.009 0.000 2.297 182 c HN 0.894 nan 8.230 nan 0.000 0.507 183 A N 2.152 124.982 122.820 0.015 0.000 2.565 183 A HA 0.916 5.236 4.320 0.000 0.000 0.298 183 A C -0.440 177.155 177.584 0.019 0.000 1.062 183 A CA 0.430 52.419 52.037 -0.080 0.000 0.723 183 A CB 0.891 19.692 19.000 -0.331 0.000 1.282 183 A HN 2.387 nan 8.150 nan 0.000 0.400 184 G N 1.127 109.912 108.800 -0.025 0.000 2.347 184 G HA2 0.571 4.531 3.960 0.000 0.000 0.341 184 G HA3 0.571 4.531 3.960 0.000 0.000 0.341 184 G C -1.234 173.650 174.900 -0.027 0.000 1.287 184 G CA 0.385 45.477 45.100 -0.014 0.000 0.984 184 G HN 2.535 nan 8.290 nan 0.000 0.526 185 N N -3.720 114.961 118.700 -0.031 0.000 3.387 185 N HA 0.470 5.210 4.740 0.000 0.000 0.294 185 N C 0.715 176.203 175.510 -0.036 0.000 1.519 185 N CA 0.371 53.399 53.050 -0.036 0.000 0.875 185 N CB -0.076 38.387 38.487 -0.040 0.000 1.657 185 N HN 1.043 nan 8.380 nan 0.000 0.527 186 T N -2.046 112.486 114.554 -0.036 0.000 3.228 186 T HA 0.021 4.371 4.350 0.000 0.000 0.261 186 T C 0.885 175.569 174.700 -0.027 0.000 1.171 186 T CA 1.161 63.242 62.100 -0.033 0.000 1.056 186 T CB -0.644 68.205 68.868 -0.031 0.000 0.938 186 T HN 0.740 nan 8.240 nan 0.000 0.539 187 R N -0.336 120.147 120.500 -0.029 0.000 2.532 187 R HA 0.284 4.624 4.340 0.000 0.000 0.312 187 R C 0.056 176.338 176.300 -0.031 0.000 0.923 187 R CA -0.627 55.458 56.100 -0.026 0.000 1.115 187 R CB 0.800 31.085 30.300 -0.025 0.000 1.703 187 R HN 0.139 nan 8.270 nan 0.000 0.498 188 R N 1.068 121.545 120.500 -0.039 0.000 2.538 188 R HA 0.446 4.786 4.340 0.000 0.000 0.292 188 R C -1.852 174.427 176.300 -0.034 0.000 1.008 188 R CA -0.702 55.368 56.100 -0.050 0.000 0.896 188 R CB 2.073 32.320 30.300 -0.089 0.000 1.187 188 R HN 0.037 nan 8.270 nan 0.000 0.440 189 D N 0.474 120.864 120.400 -0.016 0.000 2.807 189 D HA 0.102 4.743 4.640 0.000 0.000 0.279 189 D C -0.892 175.422 176.300 0.023 0.000 1.247 189 D CA -0.247 53.763 54.000 0.017 0.000 0.749 189 D CB 1.415 42.221 40.800 0.009 0.000 1.264 189 D HN 0.407 nan 8.370 nan 0.000 0.421 190 S N -0.296 115.429 115.700 0.042 0.000 2.713 190 S HA 0.814 5.284 4.470 0.000 0.000 0.277 190 S C 0.014 174.619 174.600 0.008 0.000 1.168 190 S CA -0.445 57.768 58.200 0.021 0.000 0.994 190 S CB 1.451 64.656 63.200 0.009 0.000 1.054 190 S HN 0.820 nan 8.310 nan 0.000 0.555 191 c N -0.787 117.826 118.600 0.021 0.000 3.316 191 c HA 0.587 5.157 4.570 0.000 0.000 0.360 191 c C -1.065 173.062 174.090 0.063 0.000 1.560 191 c CA -0.461 55.889 56.329 0.036 0.000 1.229 191 c CB 0.916 43.453 42.510 0.045 0.000 1.823 191 c HN 1.065 nan 8.230 nan 0.000 0.440 192 Q N 0.750 120.596 119.800 0.076 0.000 2.304 192 Q HA 0.404 4.744 4.340 0.000 0.000 0.315 192 Q C 0.995 177.071 176.000 0.127 0.000 1.075 192 Q CA 2.471 58.334 55.803 0.100 0.000 0.988 192 Q CB 0.061 28.856 28.738 0.094 0.000 1.146 192 Q HN 1.957 nan 8.270 nan 0.000 0.383 193 G N 3.885 112.773 108.800 0.147 0.000 2.258 193 G HA2 -0.233 3.727 3.960 0.000 0.000 0.233 193 G HA3 -0.233 3.727 3.960 0.000 0.000 0.233 193 G C 0.543 175.584 174.900 0.235 0.000 1.006 193 G CA 0.242 45.466 45.100 0.207 0.000 0.620 193 G HN 0.676 nan 8.290 nan 0.000 0.511 194 D N 1.120 121.611 120.400 0.151 0.000 2.333 194 D HA 0.180 4.820 4.640 0.000 0.000 0.208 194 D C 1.373 177.712 176.300 0.064 0.000 0.984 194 D CA 0.740 54.811 54.000 0.119 0.000 0.873 194 D CB 0.057 40.893 40.800 0.060 0.000 0.935 194 D HN 0.357 nan 8.370 nan 0.000 0.521 195 S N -0.436 115.297 115.700 0.055 0.000 2.599 195 S HA 0.191 4.661 4.470 0.000 0.000 0.303 195 S C 1.570 176.126 174.600 -0.072 0.000 1.267 195 S CA 1.015 59.230 58.200 0.025 0.000 1.055 195 S CB 0.631 63.872 63.200 0.069 0.000 0.790 195 S HN 0.515 nan 8.310 nan 0.000 0.500 196 G N 2.251 111.011 108.800 -0.067 0.000 2.225 196 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 196 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 196 G C 0.466 175.353 174.900 -0.021 0.000 0.988 196 G CA 0.153 45.200 45.100 -0.089 0.000 0.625 196 G HN 1.138 nan 8.290 nan 0.000 0.527 197 G N 0.613 109.419 108.800 0.011 0.000 2.588 197 G HA2 0.633 4.593 3.960 0.000 0.000 0.278 197 G HA3 0.633 4.593 3.960 0.000 0.000 0.278 197 G C -2.210 172.722 174.900 0.052 0.000 1.307 197 G CA -0.232 44.893 45.100 0.041 0.000 1.016 197 G HN 0.410 nan 8.290 nan 0.000 0.503 198 P HA 0.394 nan 4.420 nan 0.000 0.292 198 P C -1.341 175.960 177.300 0.003 0.000 1.300 198 P CA -0.695 62.423 63.100 0.030 0.000 0.900 198 P CB 2.313 34.034 31.700 0.035 0.000 1.139 199 L N 4.005 125.215 121.223 -0.022 0.000 2.353 199 L HA 0.383 4.723 4.340 0.000 0.000 0.270 199 L C -0.767 176.006 176.870 -0.162 0.000 1.003 199 L CA -0.856 53.913 54.840 -0.117 0.000 0.862 199 L CB 0.815 42.708 42.059 -0.277 0.000 1.221 199 L HN 0.181 nan 8.230 nan 0.000 0.430 200 V N 1.478 121.331 119.914 -0.101 0.000 2.630 200 V HA 0.794 4.914 4.120 0.000 0.000 0.305 200 V C -0.180 176.069 176.094 0.259 0.000 1.046 200 V CA -0.543 61.755 62.300 -0.004 0.000 0.934 200 V CB 1.260 33.061 31.823 -0.036 0.000 1.003 200 V HN 0.806 nan 8.190 nan 0.000 0.451 201 c N 3.302 122.113 118.600 0.352 0.000 2.634 201 c HA 0.545 5.115 4.570 0.000 0.000 0.313 201 c C 0.104 174.452 174.090 0.431 0.000 1.198 201 c CA -0.871 55.727 56.329 0.448 0.000 1.605 201 c CB 1.654 44.289 42.510 0.208 0.000 2.196 201 c HN 1.030 nan 8.230 nan 0.000 0.486 202 K N 2.121 122.587 120.400 0.110 0.000 2.150 202 K HA 0.387 4.707 4.320 0.000 0.000 0.261 202 K C -0.883 175.649 176.600 -0.113 0.000 1.127 202 K CA 0.014 56.052 56.287 -0.416 0.000 0.989 202 K CB 0.137 32.191 32.500 -0.744 0.000 1.475 202 K HN 0.594 nan 8.250 nan 0.000 0.391 203 V N 4.790 124.702 119.914 -0.003 0.000 2.385 203 V HA 0.006 4.126 4.120 0.000 0.000 0.269 203 V C 0.333 176.416 176.094 -0.019 0.000 1.043 203 V CA -0.625 61.701 62.300 0.044 0.000 0.906 203 V CB 0.572 32.480 31.823 0.140 0.000 0.995 203 V HN 0.923 nan 8.190 nan 0.000 0.467 204 N N 4.877 123.558 118.700 -0.032 0.000 2.669 204 N HA -0.207 4.533 4.740 0.000 0.000 0.266 204 N C 1.009 176.482 175.510 -0.062 0.000 1.024 204 N CA 1.504 54.531 53.050 -0.040 0.000 0.766 204 N CB -0.991 37.482 38.487 -0.024 0.000 0.898 204 N HN 1.505 nan 8.380 nan 0.000 0.548 205 G N -0.421 108.317 108.800 -0.104 0.000 2.203 205 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 205 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 205 G C 0.033 174.842 174.900 -0.151 0.000 1.012 205 G CA 0.876 45.896 45.100 -0.133 0.000 0.749 205 G HN 0.962 nan 8.290 nan 0.000 0.512 206 T N -1.049 113.408 114.554 -0.161 0.000 2.952 206 T HA 0.433 4.783 4.350 0.000 0.000 0.305 206 T C -0.500 174.156 174.700 -0.073 0.000 1.064 206 T CA -0.661 61.383 62.100 -0.094 0.000 1.008 206 T CB 1.215 70.088 68.868 0.008 0.000 1.078 206 T HN 0.314 nan 8.240 nan 0.000 0.459 207 W N 3.442 124.793 121.300 0.084 0.000 2.485 207 W HA 0.510 5.170 4.660 0.000 0.000 0.315 207 W C -0.271 176.212 176.519 -0.060 0.000 1.304 207 W CA -0.743 56.634 57.345 0.053 0.000 1.345 207 W CB 0.338 29.861 29.460 0.104 0.000 1.368 207 W HN 0.282 nan 8.180 nan 0.000 0.497 208 L N 3.297 124.686 121.223 0.276 0.000 2.346 208 L HA 0.308 4.648 4.340 0.000 0.000 0.276 208 L C 0.155 177.011 176.870 -0.025 0.000 1.006 208 L CA -1.174 53.741 54.840 0.126 0.000 0.817 208 L CB 1.796 44.014 42.059 0.264 0.000 1.272 208 L HN 0.320 nan 8.230 nan 0.000 0.421 209 Q N 1.823 121.548 119.800 -0.126 0.000 2.324 209 Q HA 0.253 4.593 4.340 0.000 0.000 0.257 209 Q C 0.552 176.409 176.000 -0.238 0.000 1.080 209 Q CA 0.015 55.702 55.803 -0.194 0.000 0.907 209 Q CB 1.513 30.142 28.738 -0.182 0.000 1.274 209 Q HN 0.843 nan 8.270 nan 0.000 0.434 210 A N 3.676 126.215 122.820 -0.469 0.000 1.898 210 A HA 0.263 4.583 4.320 0.000 0.000 0.214 210 A C 0.875 178.286 177.584 -0.289 0.000 1.183 210 A CA 1.261 52.824 52.037 -0.790 0.000 0.622 210 A CB -0.023 18.265 19.000 -1.186 0.000 0.824 210 A HN 0.774 nan 8.150 nan 0.000 0.444 211 G N -2.662 106.037 108.800 -0.168 0.000 2.788 211 G HA2 0.502 4.462 3.960 0.000 0.000 0.293 211 G HA3 0.502 4.462 3.960 0.000 0.000 0.293 211 G C -1.699 173.259 174.900 0.097 0.000 1.392 211 G CA -0.090 45.021 45.100 0.018 0.000 0.810 211 G HN 0.398 nan 8.290 nan 0.000 0.508 212 V N 0.370 120.380 119.914 0.159 0.000 2.588 212 V HA 0.368 4.488 4.120 0.000 0.000 0.304 212 V C 0.209 176.360 176.094 0.096 0.000 1.042 212 V CA -0.735 61.635 62.300 0.116 0.000 0.877 212 V CB 1.682 33.537 31.823 0.053 0.000 0.996 212 V HN 0.614 nan 8.190 nan 0.000 0.425 213 V N 4.025 123.950 119.914 0.019 0.000 2.452 213 V HA 0.022 4.142 4.120 0.000 0.000 0.286 213 V C 1.217 177.248 176.094 -0.105 0.000 0.995 213 V CA 1.352 63.495 62.300 -0.261 0.000 1.116 213 V CB 0.445 32.172 31.823 -0.160 0.000 0.954 213 V HN 1.099 nan 8.190 nan 0.000 0.473 214 S N 5.714 121.319 115.700 -0.158 0.000 2.738 214 S HA 0.289 4.759 4.470 0.000 0.000 0.216 214 S C 0.193 174.836 174.600 0.073 0.000 0.968 214 S CA 0.117 58.353 58.200 0.060 0.000 0.879 214 S CB 0.466 63.735 63.200 0.114 0.000 0.837 214 S HN 0.878 nan 8.310 nan 0.000 0.622 215 W N -0.068 121.101 121.300 -0.218 0.000 2.961 215 W HA 0.646 5.306 4.660 0.000 0.000 0.368 215 W C -0.531 175.924 176.519 -0.107 0.000 1.213 215 W CA -0.450 56.786 57.345 -0.182 0.000 1.173 215 W CB 0.349 29.692 29.460 -0.195 0.000 1.487 215 W HN 0.605 nan 8.180 nan 0.000 0.585 216 G N 0.248 109.085 108.800 0.061 0.000 2.368 216 G HA2 0.382 4.342 3.960 0.000 0.000 0.293 216 G HA3 0.382 4.342 3.960 0.000 0.000 0.293 216 G C -1.965 173.050 174.900 0.190 0.000 1.467 216 G CA -0.891 44.164 45.100 -0.075 0.000 0.804 216 G HN 0.530 nan 8.290 nan 0.000 0.535 220 c N 0.740 119.345 118.600 0.008 0.000 2.339 220 c HA 0.709 5.279 4.570 0.000 0.000 0.361 220 c C 0.341 174.427 174.090 -0.008 0.000 1.378 220 c CA -0.208 56.122 56.329 0.003 0.000 1.763 220 c CB -2.227 40.292 42.510 0.016 0.000 2.632 220 c HN 0.578 nan 8.230 nan 0.000 0.576 221 Q N 0.826 120.599 119.800 -0.046 0.000 2.852 221 Q HA 0.141 4.481 4.340 0.000 0.000 0.250 221 Q C -2.927 173.023 176.000 -0.083 0.000 0.988 221 Q CA -0.842 54.926 55.803 -0.059 0.000 0.905 221 Q CB 1.750 30.451 28.738 -0.063 0.000 1.896 221 Q HN 0.086 nan 8.270 nan 0.000 0.464 222 P HA 0.012 nan 4.420 nan 0.000 0.267 222 P C -0.412 176.816 177.300 -0.121 0.000 1.209 222 P CA 0.435 63.487 63.100 -0.080 0.000 0.763 222 P CB 0.333 31.998 31.700 -0.058 0.000 0.816 223 N N 1.650 120.272 118.700 -0.130 0.000 2.829 223 N HA -0.144 4.596 4.740 0.000 0.000 0.250 223 N C -0.457 174.838 175.510 -0.358 0.000 1.090 223 N CA 0.785 53.730 53.050 -0.176 0.000 0.781 223 N CB -1.004 37.400 38.487 -0.139 0.000 1.124 223 N HN 0.571 nan 8.380 nan 0.000 0.559 224 R N -0.644 119.638 120.500 -0.363 0.000 2.684 224 R HA 0.266 4.606 4.340 0.000 0.000 0.252 224 R C -2.552 173.602 176.300 -0.242 0.000 1.628 224 R CA -0.955 54.779 56.100 -0.610 0.000 1.622 224 R CB 1.289 31.297 30.300 -0.486 0.000 1.418 224 R HN 0.140 nan 8.270 nan 0.000 0.697 225 P HA 0.094 nan 4.420 nan 0.000 0.274 225 P C 0.451 177.780 177.300 0.050 0.000 1.246 225 P CA -0.111 62.997 63.100 0.014 0.000 0.795 225 P CB 0.906 32.629 31.700 0.038 0.000 1.006 226 G N 1.704 110.532 108.800 0.047 0.000 2.398 226 G HA2 0.336 4.296 3.960 0.000 0.000 0.246 226 G HA3 0.336 4.296 3.960 0.000 0.000 0.246 226 G C -0.070 174.809 174.900 -0.035 0.000 1.289 226 G CA -0.379 44.706 45.100 -0.025 0.000 0.869 226 G HN 0.358 nan 8.290 nan 0.000 0.543 227 I N 1.896 122.243 120.570 -0.371 0.000 2.359 227 I HA 0.348 4.518 4.170 0.000 0.000 0.294 227 I C -0.770 175.149 176.117 -0.331 0.000 0.987 227 I CA -1.050 60.018 61.300 -0.385 0.000 1.225 227 I CB 1.028 38.424 38.000 -1.006 0.000 1.366 227 I HN 0.326 nan 8.210 nan 0.000 0.466 228 Y N 2.672 122.895 120.300 -0.129 0.000 2.485 228 Y HA 0.390 4.940 4.550 0.000 0.000 0.345 228 Y C 0.810 176.703 175.900 -0.012 0.000 0.998 228 Y CA -1.041 57.029 58.100 -0.051 0.000 1.059 228 Y CB 1.442 39.868 38.460 -0.057 0.000 1.234 228 Y HN 0.426 nan 8.280 nan 0.000 0.461 229 T N 2.753 117.394 114.554 0.145 0.000 2.870 229 T HA 0.175 4.525 4.350 0.000 0.000 0.300 229 T C 0.158 174.953 174.700 0.158 0.000 0.989 229 T CA -0.508 61.666 62.100 0.123 0.000 1.139 229 T CB 0.144 69.049 68.868 0.063 0.000 0.920 229 T HN 0.412 nan 8.240 nan 0.000 0.537 230 R N 3.036 123.634 120.500 0.163 0.000 2.248 230 R HA 0.251 4.591 4.340 0.000 0.000 0.328 230 R C 0.897 177.357 176.300 0.267 0.000 1.067 230 R CA -0.295 55.909 56.100 0.173 0.000 0.924 230 R CB 0.202 30.580 30.300 0.129 0.000 1.013 230 R HN 0.521 nan 8.270 nan 0.000 0.454 231 V N 3.225 123.272 119.914 0.221 0.000 2.379 231 V HA -0.236 3.884 4.120 0.000 0.000 0.245 231 V C 2.356 178.597 176.094 0.246 0.000 1.044 231 V CA 2.234 64.680 62.300 0.243 0.000 1.036 231 V CB -0.585 31.323 31.823 0.142 0.000 0.664 231 V HN 1.010 nan 8.190 nan 0.000 0.453 232 T N -1.560 113.134 114.554 0.233 0.000 2.721 232 T HA -0.378 3.972 4.350 0.000 0.000 0.268 232 T C 1.827 176.604 174.700 0.128 0.000 1.038 232 T CA 2.249 64.455 62.100 0.176 0.000 1.145 232 T CB -0.789 68.186 68.868 0.178 0.000 0.858 232 T HN 0.503 nan 8.240 nan 0.000 0.459 233 Y N 1.503 121.798 120.300 -0.007 0.000 2.207 233 Y HA -0.081 4.469 4.550 0.000 0.000 0.287 233 Y C 1.276 176.960 175.900 -0.358 0.000 1.156 233 Y CA 1.089 59.061 58.100 -0.213 0.000 1.182 233 Y CB -0.208 38.052 38.460 -0.335 0.000 0.979 233 Y HN 0.320 nan 8.280 nan 0.000 0.521 234 Y N -1.488 118.963 120.300 0.252 0.000 2.658 234 Y HA 0.106 4.656 4.550 0.000 0.000 0.276 234 Y C 1.388 177.389 175.900 0.167 0.000 1.167 234 Y CA -0.610 57.638 58.100 0.245 0.000 1.230 234 Y CB -0.039 38.594 38.460 0.289 0.000 1.144 234 Y HN 0.082 nan 8.280 nan 0.000 0.529 235 L N 0.629 121.914 121.223 0.103 0.000 1.956 235 L HA -0.269 4.071 4.340 0.000 0.000 0.216 235 L C 1.584 178.314 176.870 -0.233 0.000 1.073 235 L CA 1.973 56.747 54.840 -0.111 0.000 0.762 235 L CB -0.827 41.187 42.059 -0.074 0.000 0.889 235 L HN 0.201 nan 8.230 nan 0.000 0.433 236 D N -2.081 118.259 120.400 -0.100 0.000 2.158 236 D HA -0.278 4.362 4.640 0.000 0.000 0.197 236 D C 1.831 177.810 176.300 -0.534 0.000 0.995 236 D CA 1.371 55.257 54.000 -0.190 0.000 0.846 236 D CB -0.336 40.433 40.800 -0.051 0.000 0.941 236 D HN 0.516 nan 8.370 nan 0.000 0.456 237 W N 1.146 122.279 121.300 -0.279 0.000 2.355 237 W HA -0.071 4.589 4.660 0.000 0.000 0.309 237 W C 1.919 178.372 176.519 -0.109 0.000 1.206 237 W CA 1.103 58.385 57.345 -0.104 0.000 1.284 237 W CB -0.351 29.287 29.460 0.297 0.000 1.145 237 W HN -0.092 nan 8.180 nan 0.000 0.502 238 I N -0.284 120.231 120.570 -0.092 0.000 2.208 238 I HA -0.389 3.781 4.170 0.000 0.000 0.245 238 I C 2.147 178.018 176.117 -0.410 0.000 1.097 238 I CA 1.984 63.098 61.300 -0.310 0.000 1.363 238 I CB -0.945 36.942 38.000 -0.188 0.000 1.051 238 I HN 0.088 nan 8.210 nan 0.000 0.413 239 H N -0.772 118.082 119.070 -0.359 0.000 2.491 239 H HA -0.113 4.443 4.556 0.000 0.000 0.290 239 H C 1.857 176.940 175.328 -0.409 0.000 1.050 239 H CA 0.503 56.338 56.048 -0.355 0.000 1.309 239 H CB 0.061 29.666 29.762 -0.260 0.000 1.392 239 H HN 0.389 nan 8.280 nan 0.000 0.554 240 H N -0.922 117.945 119.070 -0.339 0.000 2.545 240 H HA -0.089 4.467 4.556 0.000 0.000 0.282 240 H C 0.715 175.554 175.328 -0.814 0.000 1.020 240 H CA 0.993 56.694 56.048 -0.578 0.000 1.243 240 H CB 0.160 29.450 29.762 -0.786 0.000 1.377 240 H HN 0.576 nan 8.280 nan 0.000 0.581 241 Y N -1.188 118.859 120.300 -0.421 0.000 2.585 241 Y HA 0.179 4.729 4.550 0.000 0.000 0.272 241 Y C 0.916 176.342 175.900 -0.790 0.000 1.119 241 Y CA -0.161 57.584 58.100 -0.592 0.000 1.255 241 Y CB 0.831 38.748 38.460 -0.904 0.000 1.284 241 Y HN -0.221 nan 8.280 nan 0.000 0.499 242 V N 5.287 124.836 119.914 -0.609 0.000 2.353 242 V HA 0.232 4.352 4.120 0.000 0.000 0.264 242 V C -2.155 173.779 176.094 -0.266 0.000 1.049 242 V CA -2.162 59.760 62.300 -0.629 0.000 0.896 242 V CB 0.167 31.694 31.823 -0.494 0.000 1.025 242 V HN -0.011 nan 8.190 nan 0.000 0.475 243 P HA 0.079 nan 4.420 nan 0.000 0.267 243 P C -0.495 176.816 177.300 0.018 0.000 1.200 243 P CA -0.225 62.839 63.100 -0.061 0.000 0.772 243 P CB 0.701 32.426 31.700 0.043 0.000 0.855 244 K N 3.559 123.938 120.400 -0.035 0.000 2.336 244 K HA 0.110 4.430 4.320 0.000 0.000 0.290 244 K C 0.437 177.070 176.600 0.055 0.000 1.067 244 K CA -0.087 56.176 56.287 -0.039 0.000 0.962 244 K CB 0.074 32.493 32.500 -0.134 0.000 1.008 244 K HN 0.479 nan 8.250 nan 0.000 0.467 245 K N 0.000 120.473 120.400 0.121 0.000 2.780 245 K HA 0.000 4.320 4.320 0.000 0.000 0.191 245 K CA 0.000 56.350 56.287 0.104 0.000 0.838 245 K CB 0.000 32.531 32.500 0.051 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543