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 2f9o_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVP 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 0.000 176.117 176.117 -0.001 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 17 V N 3.977 123.889 119.914 -0.003 0.000 2.427 17 V HA 0.695 4.816 4.120 0.001 0.000 0.286 17 V C 1.142 177.238 176.094 0.004 0.000 1.034 17 V CA 0.442 62.744 62.300 0.003 0.000 0.893 17 V CB 1.308 33.130 31.823 -0.003 0.000 0.982 17 V HN 1.142 nan 8.190 nan 0.000 0.452 18 G N 3.392 112.199 108.800 0.012 0.000 2.160 18 G HA2 -0.133 3.828 3.960 0.001 0.000 0.251 18 G HA3 -0.133 3.828 3.960 0.001 0.000 0.251 18 G C 0.426 175.340 174.900 0.025 0.000 1.008 18 G CA 0.289 45.398 45.100 0.014 0.000 0.724 18 G HN 1.324 nan 8.290 nan 0.000 0.514 19 G N -1.215 107.606 108.800 0.034 0.000 2.990 19 G HA2 0.819 4.779 3.960 0.001 0.000 0.208 19 G HA3 0.819 4.779 3.960 0.001 0.000 0.208 19 G C -0.182 174.762 174.900 0.074 0.000 1.334 19 G CA 0.379 45.518 45.100 0.065 0.000 1.024 19 G HN 0.945 nan 8.290 nan 0.000 0.574 20 Q N -0.618 119.241 119.800 0.098 0.000 2.544 20 Q HA 0.406 4.746 4.340 0.001 0.000 0.291 20 Q C -0.990 175.046 176.000 0.060 0.000 1.068 20 Q CA -0.833 55.019 55.803 0.081 0.000 0.785 20 Q CB 1.665 30.463 28.738 0.099 0.000 1.481 20 Q HN 0.647 nan 8.270 nan 0.000 0.430 21 E N 0.550 120.774 120.200 0.040 0.000 2.392 21 E HA 0.411 4.762 4.350 0.001 0.000 0.264 21 E C -0.780 175.825 176.600 0.008 0.000 1.024 21 E CA -0.174 56.233 56.400 0.012 0.000 0.903 21 E CB 0.825 30.535 29.700 0.017 0.000 0.963 21 E HN 0.623 nan 8.360 nan 0.000 0.432 22 A N 5.346 128.158 122.820 -0.013 0.000 2.388 22 A HA 0.364 4.684 4.320 0.001 0.000 0.257 22 A C -2.282 175.249 177.584 -0.089 0.000 1.095 22 A CA -1.380 50.662 52.037 0.009 0.000 0.791 22 A CB 0.216 19.278 19.000 0.103 0.000 1.029 22 A HN 0.572 nan 8.150 nan 0.000 0.489 23 P HA 0.168 nan 4.420 nan 0.000 0.271 23 P C 0.588 177.755 177.300 -0.221 0.000 1.218 23 P CA -0.259 62.736 63.100 -0.176 0.000 0.780 23 P CB 0.533 32.102 31.700 -0.219 0.000 0.901 24 R N 1.100 121.498 120.500 -0.170 0.000 2.127 24 R HA -0.123 4.217 4.340 0.001 0.000 0.238 24 R C 1.823 177.987 176.300 -0.226 0.000 1.134 24 R CA 2.033 58.033 56.100 -0.168 0.000 0.975 24 R CB -0.616 29.619 30.300 -0.108 0.000 0.865 24 R HN 0.590 nan 8.270 nan 0.000 0.447 25 S N 0.046 115.595 115.700 -0.252 0.000 2.603 25 S HA 0.075 4.545 4.470 0.001 0.000 0.220 25 S C 0.501 174.812 174.600 -0.482 0.000 0.967 25 S CA 0.121 58.149 58.200 -0.288 0.000 0.920 25 S CB 0.197 63.267 63.200 -0.216 0.000 0.773 25 S HN -0.018 nan 8.310 nan 0.000 0.529 26 K N 0.863 120.857 120.400 -0.676 0.000 2.098 26 K HA 0.222 4.542 4.320 0.001 0.000 0.258 26 K C -0.562 175.276 176.600 -1.270 0.000 0.973 26 K CA -0.660 54.869 56.287 -1.264 0.000 0.898 26 K CB 0.513 31.959 32.500 -1.756 0.000 1.057 26 K HN 0.550 nan 8.250 nan 0.000 0.447 27 W N 0.821 121.497 121.300 -1.039 0.000 5.721 27 W HA -0.120 4.540 4.660 0.001 0.000 0.406 27 W C -1.492 174.196 176.519 -1.385 0.000 1.576 27 W CA -0.545 55.892 57.345 -1.513 0.000 0.977 27 W CB -1.748 27.180 29.460 -0.888 0.000 2.771 27 W HN 0.528 nan 8.180 nan 0.000 1.435 28 P HA -0.165 nan 4.420 nan 0.000 0.230 28 P C 1.073 178.089 177.300 -0.475 0.000 1.158 28 P CA 2.067 64.727 63.100 -0.733 0.000 0.769 28 P CB -0.212 31.022 31.700 -0.776 0.000 0.807 29 W N -0.740 120.472 121.300 -0.147 0.000 3.278 29 W HA 0.417 5.077 4.660 0.001 0.000 0.308 29 W C 0.585 177.103 176.519 -0.001 0.000 1.253 29 W CA -0.689 56.623 57.345 -0.055 0.000 1.759 29 W CB -1.446 28.001 29.460 -0.021 0.000 1.093 29 W HN -0.162 nan 8.180 nan 0.000 0.648 30 Q N 2.995 122.771 119.800 -0.040 0.000 2.337 30 Q HA 0.325 4.665 4.340 0.001 0.000 0.270 30 Q C -0.183 175.915 176.000 0.164 0.000 1.002 30 Q CA -0.001 55.845 55.803 0.071 0.000 0.888 30 Q CB 1.113 29.771 28.738 -0.132 0.000 1.222 30 Q HN 0.274 nan 8.270 nan 0.000 0.400 31 V N 0.437 120.483 119.914 0.220 0.000 3.102 31 V HA 0.868 4.988 4.120 0.001 0.000 0.312 31 V C -0.888 175.379 176.094 0.287 0.000 1.135 31 V CA -0.629 61.802 62.300 0.219 0.000 1.022 31 V CB 2.111 34.003 31.823 0.114 0.000 1.056 31 V HN 0.728 nan 8.190 nan 0.000 0.436 32 S N 2.405 118.184 115.700 0.133 0.000 2.473 32 S HA 0.747 5.217 4.470 0.001 0.000 0.307 32 S C -0.795 173.727 174.600 -0.131 0.000 1.094 32 S CA -0.743 57.474 58.200 0.028 0.000 1.070 32 S CB 0.831 63.857 63.200 -0.290 0.000 1.019 32 S HN 0.820 nan 8.310 nan 0.000 0.480 33 L N 5.197 126.224 121.223 -0.326 0.000 2.289 33 L HA 0.648 4.988 4.340 0.001 0.000 0.285 33 L C 0.250 176.931 176.870 -0.314 0.000 1.049 33 L CA -0.907 53.694 54.840 -0.398 0.000 0.804 33 L CB 0.956 42.569 42.059 -0.744 0.000 1.195 33 L HN 0.519 nan 8.230 nan 0.000 0.428 34 R N 2.454 123.023 120.500 0.114 0.000 2.637 34 R HA 0.634 4.975 4.340 0.001 0.000 0.291 34 R C -0.986 175.665 176.300 0.586 0.000 0.963 34 R CA -0.791 55.531 56.100 0.369 0.000 0.901 34 R CB 2.644 33.121 30.300 0.295 0.000 1.160 34 R HN 0.371 nan 8.270 nan 0.000 0.457 35 V N 2.195 122.367 119.914 0.431 0.000 2.628 35 V HA 0.436 4.557 4.120 0.001 0.000 0.306 35 V C -0.056 176.022 176.094 -0.028 0.000 1.045 35 V CA -1.114 61.259 62.300 0.121 0.000 0.905 35 V CB 1.942 33.542 31.823 -0.372 0.000 0.997 35 V HN 0.709 nan 8.190 nan 0.000 0.436 36 R N 5.182 125.532 120.500 -0.249 0.000 2.421 36 R HA 0.222 4.563 4.340 0.001 0.000 0.305 36 R C -0.220 175.760 176.300 -0.534 0.000 1.039 36 R CA -0.063 55.532 56.100 -0.841 0.000 1.003 36 R CB 0.053 29.876 30.300 -0.795 0.000 0.959 36 R HN 0.854 nan 8.270 nan 0.000 0.427 37 Y N 2.267 122.402 120.300 -0.275 0.000 3.142 37 Y HA -0.245 4.305 4.550 0.001 0.000 0.353 37 Y C -0.699 175.031 175.900 -0.284 0.000 1.263 37 Y CA -0.446 57.497 58.100 -0.261 0.000 1.446 37 Y CB -0.061 38.287 38.460 -0.186 0.000 1.270 37 Y HN 0.533 nan 8.280 nan 0.000 0.658 38 W N 3.595 124.905 121.300 0.017 0.000 2.430 38 W HA 0.310 4.970 4.660 0.001 0.000 0.380 38 W C 0.240 176.753 176.519 -0.010 0.000 1.045 38 W CA -0.570 56.756 57.345 -0.030 0.000 1.547 38 W CB 0.235 29.734 29.460 0.065 0.000 1.554 38 W HN 0.457 nan 8.180 nan 0.000 0.378 39 M N 3.498 123.000 119.600 -0.163 0.000 2.185 39 M HA 0.163 4.643 4.480 0.001 0.000 0.357 39 M C 0.294 176.743 176.300 0.248 0.000 1.260 39 M CA -0.556 54.684 55.300 -0.100 0.000 1.124 39 M CB 0.515 32.789 32.600 -0.543 0.000 1.600 39 M HN 0.410 nan 8.290 nan 0.000 0.467 40 H N 4.797 124.011 119.070 0.240 0.000 2.848 40 H HA 0.159 4.716 4.556 0.001 0.000 0.341 40 H C -0.373 175.047 175.328 0.154 0.000 1.060 40 H CA 0.765 56.838 56.048 0.042 0.000 1.444 40 H CB 0.401 30.023 29.762 -0.233 0.000 1.446 40 H HN 0.640 nan 8.280 nan 0.000 0.583 41 F N 0.783 120.376 119.950 -0.596 0.000 2.925 41 F HA 0.429 4.956 4.527 0.001 0.000 0.359 41 F C -0.663 174.910 175.800 -0.379 0.000 1.038 41 F CA -0.775 57.024 58.000 -0.335 0.000 1.130 41 F CB -0.087 38.818 39.000 -0.159 0.000 1.093 41 F HN 0.492 nan 8.300 nan 0.000 0.561 42 c N 0.426 118.267 118.600 -1.264 0.000 3.312 42 c HA 0.774 5.345 4.570 0.001 0.000 0.332 42 c C 0.609 174.395 174.090 -0.507 0.000 1.340 42 c CA -0.483 55.410 56.329 -0.727 0.000 1.265 42 c CB 1.193 43.252 42.510 -0.751 0.000 1.563 42 c HN 0.720 nan 8.230 nan 0.000 0.471 43 G N -0.229 108.482 108.800 -0.149 0.000 2.613 43 G HA2 0.847 4.808 3.960 0.001 0.000 0.303 43 G HA3 0.847 4.808 3.960 0.001 0.000 0.303 43 G C -0.293 174.579 174.900 -0.046 0.000 1.312 43 G CA 0.159 45.280 45.100 0.035 0.000 1.036 43 G HN 1.486 nan 8.290 nan 0.000 0.513 44 G N -1.649 107.174 108.800 0.038 0.000 2.495 44 G HA2 0.641 4.601 3.960 0.001 0.000 0.294 44 G HA3 0.641 4.601 3.960 0.001 0.000 0.294 44 G C -0.966 173.999 174.900 0.109 0.000 1.397 44 G CA 0.361 45.484 45.100 0.037 0.000 0.790 44 G HN 1.535 nan 8.290 nan 0.000 0.486 45 S N -1.147 114.628 115.700 0.125 0.000 2.549 45 S HA 0.672 5.143 4.470 0.001 0.000 0.280 45 S C -1.183 173.531 174.600 0.190 0.000 1.109 45 S CA -0.722 57.595 58.200 0.194 0.000 0.905 45 S CB 2.015 65.298 63.200 0.138 0.000 1.081 45 S HN 1.154 nan 8.310 nan 0.000 0.477 46 L N 3.156 124.527 121.223 0.245 0.000 2.325 46 L HA 0.492 4.832 4.340 0.001 0.000 0.284 46 L C 0.550 177.555 176.870 0.225 0.000 1.089 46 L CA -0.231 54.747 54.840 0.229 0.000 0.836 46 L CB 0.158 42.354 42.059 0.228 0.000 1.184 46 L HN 0.841 nan 8.230 nan 0.000 0.444 47 I N 0.925 121.633 120.570 0.230 0.000 4.082 47 I HA 0.403 4.573 4.170 0.001 0.000 0.337 47 I C -0.055 176.226 176.117 0.273 0.000 1.352 47 I CA -0.384 61.037 61.300 0.202 0.000 1.097 47 I CB -0.050 38.048 38.000 0.163 0.000 1.048 47 I HN 0.679 nan 8.210 nan 0.000 0.393 48 H N -0.023 119.177 119.070 0.218 0.000 3.068 48 H HA 0.335 4.891 4.556 0.001 0.000 0.342 48 H C -2.664 172.799 175.328 0.226 0.000 1.284 48 H CA -1.007 55.180 56.048 0.232 0.000 1.181 48 H CB 2.008 31.951 29.762 0.300 0.000 1.898 48 H HN -0.345 nan 8.280 nan 0.000 0.540 49 P HA -0.138 nan 4.420 nan 0.000 0.222 49 P C 0.510 177.944 177.300 0.223 0.000 1.142 49 P CA 1.357 64.510 63.100 0.088 0.000 0.788 49 P CB 0.265 31.943 31.700 -0.036 0.000 0.767 50 Q N -2.980 117.115 119.800 0.491 0.000 2.149 50 Q HA 0.134 4.474 4.340 0.001 0.000 0.221 50 Q C -0.956 174.934 176.000 -0.182 0.000 0.807 50 Q CA -0.218 55.648 55.803 0.104 0.000 1.000 50 Q CB 0.432 29.167 28.738 -0.004 0.000 1.157 50 Q HN 0.116 nan 8.270 nan 0.000 0.487 51 W N -0.110 121.287 121.300 0.161 0.000 2.839 51 W HA 0.541 5.201 4.660 0.001 0.000 0.334 51 W C -1.013 175.560 176.519 0.091 0.000 1.064 51 W CA -0.680 56.713 57.345 0.080 0.000 1.236 51 W CB 1.539 31.024 29.460 0.040 0.000 1.405 51 W HN -0.314 nan 8.180 nan 0.000 0.478 52 V N 4.648 124.737 119.914 0.292 0.000 2.513 52 V HA 0.439 4.560 4.120 0.001 0.000 0.299 52 V C -0.637 175.579 176.094 0.203 0.000 1.035 52 V CA -1.038 61.382 62.300 0.200 0.000 0.889 52 V CB 1.489 33.376 31.823 0.106 0.000 0.988 52 V HN 0.386 nan 8.190 nan 0.000 0.440 53 L N 4.732 126.053 121.223 0.164 0.000 2.309 53 L HA 0.860 5.201 4.340 0.001 0.000 0.282 53 L C -0.027 176.890 176.870 0.079 0.000 1.036 53 L CA 1.085 56.007 54.840 0.138 0.000 0.806 53 L CB 1.740 43.876 42.059 0.127 0.000 1.220 53 L HN 0.865 nan 8.230 nan 0.000 0.429 54 T N 2.797 117.378 114.554 0.046 0.000 2.648 54 T HA 0.776 5.127 4.350 0.001 0.000 0.304 54 T C -1.456 173.182 174.700 -0.102 0.000 1.312 54 T CA -0.050 62.029 62.100 -0.036 0.000 1.023 54 T CB 0.844 69.672 68.868 -0.067 0.000 1.612 54 T HN 0.907 nan 8.240 nan 0.000 0.487 55 A N 0.572 123.260 122.820 -0.220 0.000 2.310 55 A HA 0.738 5.058 4.320 0.001 0.000 0.299 55 A C 1.499 178.816 177.584 -0.446 0.000 1.147 55 A CA 0.290 52.119 52.037 -0.348 0.000 0.818 55 A CB 0.361 19.052 19.000 -0.515 0.000 1.096 55 A HN 1.243 nan 8.150 nan 0.000 0.495 56 A N 1.369 123.848 122.820 -0.568 0.000 1.940 56 A HA -0.190 4.130 4.320 0.001 0.000 0.219 56 A C 1.816 178.972 177.584 -0.713 0.000 1.176 56 A CA 1.890 53.490 52.037 -0.728 0.000 0.631 56 A CB -1.085 17.142 19.000 -1.287 0.000 0.814 56 A HN 1.113 nan 8.150 nan 0.000 0.446 57 H N -1.706 116.934 119.070 -0.717 0.000 2.518 57 H HA -0.089 4.468 4.556 0.001 0.000 0.289 57 H C 1.799 177.121 175.328 -0.010 0.000 1.051 57 H CA 1.407 57.348 56.048 -0.178 0.000 1.280 57 H CB -0.709 29.078 29.762 0.041 0.000 1.380 57 H HN 0.442 nan 8.280 nan 0.000 0.566 58 c N 1.381 119.742 118.600 -0.399 0.000 2.464 58 c HA 0.150 4.721 4.570 0.001 0.000 0.278 58 c C 1.457 175.627 174.090 0.133 0.000 1.375 58 c CA 0.321 56.609 56.329 -0.068 0.000 1.761 58 c CB -0.397 42.008 42.510 -0.175 0.000 1.944 58 c HN 0.539 nan 8.230 nan 0.000 0.509 59 V N -1.883 118.045 119.914 0.022 0.000 3.074 59 V HA 0.511 4.631 4.120 0.001 0.000 0.314 59 V C -0.670 175.459 176.094 0.059 0.000 1.117 59 V CA -0.917 61.418 62.300 0.060 0.000 1.014 59 V CB 0.981 32.839 31.823 0.059 0.000 1.057 59 V HN 0.080 nan 8.190 nan 0.000 0.438 60 D N 1.006 121.410 120.400 0.006 0.000 2.923 60 D HA -0.095 4.546 4.640 0.001 0.000 0.220 60 D C 0.864 177.178 176.300 0.024 0.000 1.099 60 D CA 0.466 54.474 54.000 0.013 0.000 0.807 60 D CB 0.677 41.481 40.800 0.008 0.000 1.155 60 D HN 0.557 nan 8.370 nan 0.000 0.524 61 L N 4.442 125.679 121.223 0.024 0.000 2.265 61 L HA -0.100 4.240 4.340 0.001 0.000 0.215 61 L C 2.523 179.421 176.870 0.047 0.000 1.117 61 L CA 1.695 56.551 54.840 0.027 0.000 0.782 61 L CB -0.763 41.301 42.059 0.008 0.000 0.914 61 L HN 0.625 nan 8.230 nan 0.000 0.441 62 A N -0.946 121.908 122.820 0.056 0.000 2.070 62 A HA -0.175 4.146 4.320 0.001 0.000 0.220 62 A C 2.224 179.923 177.584 0.192 0.000 1.159 62 A CA 1.809 53.904 52.037 0.097 0.000 0.656 62 A CB -0.901 18.143 19.000 0.073 0.000 0.800 62 A HN 0.502 nan 8.150 nan 0.000 0.453 63 T N -3.161 111.482 114.554 0.150 0.000 3.144 63 T HA 0.455 4.805 4.350 0.001 0.000 0.249 63 T C 0.060 174.951 174.700 0.318 0.000 1.089 63 T CA -0.026 62.188 62.100 0.190 0.000 0.989 63 T CB -0.344 68.541 68.868 0.028 0.000 0.992 63 T HN 0.201 nan 8.240 nan 0.000 0.540 64 L N 0.929 122.304 121.223 0.254 0.000 2.370 64 L HA 0.805 5.146 4.340 0.001 0.000 0.266 64 L C -1.163 175.700 176.870 -0.011 0.000 1.002 64 L CA -0.787 54.170 54.840 0.196 0.000 0.818 64 L CB 1.942 44.076 42.059 0.125 0.000 1.325 64 L HN -0.081 nan 8.230 nan 0.000 0.418 65 R N 2.743 123.192 120.500 -0.085 0.000 2.740 65 R HA 0.722 5.062 4.340 0.001 0.000 0.273 65 R C -1.717 174.491 176.300 -0.153 0.000 0.998 65 R CA -0.774 55.147 56.100 -0.298 0.000 0.900 65 R CB 2.185 32.032 30.300 -0.755 0.000 1.223 65 R HN 0.470 nan 8.270 nan 0.000 0.466 66 V N 1.993 121.810 119.914 -0.161 0.000 2.513 66 V HA 0.372 4.493 4.120 0.001 0.000 0.299 66 V C -0.409 175.616 176.094 -0.117 0.000 1.035 66 V CA -0.740 61.495 62.300 -0.108 0.000 0.889 66 V CB 1.895 33.673 31.823 -0.074 0.000 0.988 66 V HN 0.597 nan 8.190 nan 0.000 0.440 67 Q N 3.696 123.439 119.800 -0.095 0.000 2.330 67 Q HA 0.611 4.951 4.340 0.001 0.000 0.269 67 Q C -1.139 174.844 176.000 -0.028 0.000 1.022 67 Q CA -0.322 55.428 55.803 -0.089 0.000 0.796 67 Q CB 1.614 30.266 28.738 -0.143 0.000 1.271 67 Q HN 0.676 nan 8.270 nan 0.000 0.450 68 L N 2.003 123.223 121.223 -0.005 0.000 2.475 68 L HA 0.421 4.761 4.340 0.001 0.000 0.250 68 L C 0.823 177.737 176.870 0.074 0.000 1.224 68 L CA -0.813 54.050 54.840 0.039 0.000 0.821 68 L CB 0.253 42.329 42.059 0.028 0.000 1.141 68 L HN 0.676 nan 8.230 nan 0.000 0.494 69 R N 1.525 122.078 120.500 0.088 0.000 2.523 69 R HA -0.041 4.300 4.340 0.001 0.000 0.281 69 R C -0.780 175.593 176.300 0.122 0.000 0.969 69 R CA 0.492 56.667 56.100 0.125 0.000 1.093 69 R CB 0.101 30.401 30.300 0.000 0.000 0.917 69 R HN 0.715 nan 8.270 nan 0.000 0.408 70 E N 2.878 123.219 120.200 0.235 0.000 2.308 70 E HA 0.053 4.403 4.350 0.001 0.000 0.275 70 E C -0.454 176.289 176.600 0.239 0.000 0.890 70 E CA -0.942 55.560 56.400 0.171 0.000 0.754 70 E CB 1.613 31.374 29.700 0.102 0.000 1.207 70 E HN 0.422 nan 8.360 nan 0.000 0.426 71 Q N 0.979 120.830 119.800 0.085 0.000 2.124 71 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 71 Q C -0.191 175.694 176.000 -0.191 0.000 0.977 71 Q CA 1.644 57.393 55.803 -0.090 0.000 0.850 71 Q CB 0.197 28.814 28.738 -0.201 0.000 0.901 71 Q HN 0.519 nan 8.270 nan 0.000 0.429 72 H N -0.177 119.058 119.070 0.274 0.000 2.800 72 H HA 0.207 4.763 4.556 0.001 0.000 0.322 72 H C -0.988 174.530 175.328 0.317 0.000 0.979 72 H CA -1.166 55.085 56.048 0.339 0.000 1.277 72 H CB 0.904 30.794 29.762 0.213 0.000 1.484 72 H HN 0.108 nan 8.280 nan 0.000 0.512 73 L N 3.973 125.313 121.223 0.196 0.000 2.559 73 L HA -0.148 4.192 4.340 0.001 0.000 0.282 73 L C 0.098 176.883 176.870 -0.142 0.000 1.232 73 L CA 0.946 55.507 54.840 -0.465 0.000 0.885 73 L CB -0.458 40.908 42.059 -1.155 0.000 1.131 73 L HN 0.704 nan 8.230 nan 0.000 0.498 74 Y N 0.990 121.215 120.300 -0.125 0.000 4.545 74 Y HA -0.369 4.181 4.550 0.001 0.000 0.306 74 Y C 0.388 176.175 175.900 -0.189 0.000 1.060 74 Y CA 1.239 59.239 58.100 -0.167 0.000 1.834 74 Y CB -2.581 35.717 38.460 -0.272 0.000 1.008 74 Y HN 0.535 nan 8.280 nan 0.000 0.436 80 D N 2.016 122.451 120.400 0.058 0.000 2.488 80 D HA 0.010 4.651 4.640 0.001 0.000 0.238 80 D C 0.163 176.465 176.300 0.002 0.000 1.138 80 D CA 0.988 55.000 54.000 0.020 0.000 0.873 80 D CB 0.626 41.451 40.800 0.041 0.000 1.183 80 D HN 0.164 nan 8.370 nan 0.000 0.458 81 Q N 1.767 121.550 119.800 -0.028 0.000 3.429 81 Q HA 0.240 4.580 4.340 0.001 0.000 0.237 81 Q C -0.638 175.313 176.000 -0.083 0.000 0.932 81 Q CA -0.359 55.420 55.803 -0.040 0.000 0.731 81 Q CB 0.848 29.573 28.738 -0.021 0.000 1.383 81 Q HN 0.321 nan 8.270 nan 0.000 0.446 82 L N 2.178 123.321 121.223 -0.134 0.000 2.490 82 L HA 0.228 4.569 4.340 0.001 0.000 0.274 82 L C -0.207 176.540 176.870 -0.204 0.000 1.201 82 L CA 0.286 54.990 54.840 -0.226 0.000 0.869 82 L CB 0.212 42.021 42.059 -0.418 0.000 1.123 82 L HN 0.342 nan 8.230 nan 0.000 0.484 83 L N 4.820 125.924 121.223 -0.198 0.000 2.325 83 L HA 0.482 4.822 4.340 0.001 0.000 0.281 83 L C -2.325 174.438 176.870 -0.179 0.000 1.004 83 L CA -1.964 52.783 54.840 -0.156 0.000 0.823 83 L CB 1.852 43.847 42.059 -0.107 0.000 1.236 83 L HN 0.330 nan 8.230 nan 0.000 0.415 84 P HA 0.183 nan 4.420 nan 0.000 0.274 84 P C -0.840 176.388 177.300 -0.120 0.000 1.237 84 P CA -0.357 62.655 63.100 -0.146 0.000 0.793 84 P CB 1.084 32.717 31.700 -0.112 0.000 0.977 85 V N 1.250 121.103 119.914 -0.103 0.000 2.483 85 V HA 0.205 4.325 4.120 0.001 0.000 0.295 85 V C 1.315 177.347 176.094 -0.102 0.000 1.035 85 V CA 0.309 62.544 62.300 -0.107 0.000 0.896 85 V CB 1.337 33.114 31.823 -0.077 0.000 0.986 85 V HN 0.602 nan 8.190 nan 0.000 0.447 86 S N 3.449 119.064 115.700 -0.142 0.000 2.456 86 S HA 0.234 4.705 4.470 0.001 0.000 0.224 86 S C 0.729 175.263 174.600 -0.109 0.000 1.035 86 S CA 0.360 58.485 58.200 -0.125 0.000 0.940 86 S CB 0.055 63.158 63.200 -0.161 0.000 0.799 86 S HN 0.734 nan 8.310 nan 0.000 0.508 87 R N -0.054 120.362 120.500 -0.139 0.000 2.643 87 R HA 0.507 4.848 4.340 0.001 0.000 0.269 87 R C -2.147 174.114 176.300 -0.065 0.000 1.037 87 R CA -0.520 55.528 56.100 -0.088 0.000 0.894 87 R CB 1.043 31.293 30.300 -0.084 0.000 1.238 87 R HN 0.229 nan 8.270 nan 0.000 0.459 88 I N 5.553 126.114 120.570 -0.014 0.000 2.418 88 I HA 0.391 4.562 4.170 0.001 0.000 0.287 88 I C -0.499 175.633 176.117 0.026 0.000 1.008 88 I CA -0.771 60.539 61.300 0.017 0.000 1.104 88 I CB 1.877 39.895 38.000 0.030 0.000 1.264 88 I HN 0.470 nan 8.210 nan 0.000 0.438 89 I N 7.108 127.696 120.570 0.030 0.000 2.382 89 I HA 0.373 4.544 4.170 0.001 0.000 0.285 89 I C -0.515 175.713 176.117 0.186 0.000 1.007 89 I CA -0.759 60.534 61.300 -0.013 0.000 1.142 89 I CB 1.825 39.604 38.000 -0.368 0.000 1.289 89 I HN 0.170 nan 8.210 nan 0.000 0.453 90 V N 5.033 125.078 119.914 0.219 0.000 2.483 90 V HA 0.217 4.337 4.120 0.001 0.000 0.295 90 V C 0.038 176.295 176.094 0.272 0.000 1.035 90 V CA -0.788 61.645 62.300 0.220 0.000 0.896 90 V CB 1.513 33.424 31.823 0.147 0.000 0.986 90 V HN 0.641 nan 8.190 nan 0.000 0.447 91 H N 7.748 126.755 119.070 -0.105 0.000 3.070 91 H HA 0.067 4.624 4.556 0.001 0.000 0.313 91 H C -1.274 174.027 175.328 -0.044 0.000 0.997 91 H CA -0.749 55.063 56.048 -0.394 0.000 1.438 91 H CB 1.222 30.413 29.762 -0.951 0.000 1.455 91 H HN 0.433 nan 8.280 nan 0.000 0.575 92 P HA -0.183 nan 4.420 nan 0.000 0.222 92 P C 0.671 178.096 177.300 0.207 0.000 1.147 92 P CA 1.004 64.185 63.100 0.135 0.000 0.790 92 P CB 0.443 32.189 31.700 0.077 0.000 0.780 93 Q N -1.265 118.764 119.800 0.382 0.000 2.451 93 Q HA 0.050 4.390 4.340 0.001 0.000 0.206 93 Q C 0.495 176.601 176.000 0.178 0.000 0.947 93 Q CA -0.061 55.895 55.803 0.254 0.000 0.937 93 Q CB -0.528 28.365 28.738 0.259 0.000 1.025 93 Q HN 0.315 nan 8.270 nan 0.000 0.511 94 F N 0.521 120.510 119.950 0.066 0.000 2.456 94 F HA 0.090 4.618 4.527 0.001 0.000 0.358 94 F C 0.611 176.490 175.800 0.132 0.000 1.095 94 F CA -0.287 57.727 58.000 0.024 0.000 1.216 94 F CB 0.429 39.409 39.000 -0.034 0.000 1.125 94 F HN -0.072 nan 8.300 nan 0.000 0.549 95 Y N 6.324 125.981 120.300 -1.073 0.000 2.965 95 Y HA 0.416 4.966 4.550 0.001 0.000 0.242 95 Y C -0.632 174.577 175.900 -1.151 0.000 1.078 95 Y CA 0.189 57.765 58.100 -0.874 0.000 1.288 95 Y CB 0.235 38.467 38.460 -0.381 0.000 1.459 95 Y HN 0.385 nan 8.280 nan 0.000 0.438 96 I N -0.044 119.891 120.570 -1.058 0.000 2.769 96 I HA 0.314 4.484 4.170 0.001 0.000 0.298 96 I C 1.285 177.266 176.117 -0.228 0.000 1.128 96 I CA -0.942 59.965 61.300 -0.655 0.000 1.031 96 I CB 2.282 40.044 38.000 -0.397 0.000 1.235 96 I HN 0.228 nan 8.210 nan 0.000 0.423 97 I N -0.059 120.552 120.570 0.069 0.000 2.194 97 I HA -0.272 3.899 4.170 0.001 0.000 0.246 97 I C 1.753 177.869 176.117 -0.000 0.000 1.093 97 I CA 1.752 63.153 61.300 0.167 0.000 1.355 97 I CB -0.696 37.354 38.000 0.084 0.000 1.046 97 I HN 0.757 nan 8.210 nan 0.000 0.413 98 Q N 1.397 121.130 119.800 -0.111 0.000 2.364 98 Q HA -0.088 4.253 4.340 0.001 0.000 0.209 98 Q C 1.852 177.778 176.000 -0.124 0.000 0.977 98 Q CA 1.907 57.609 55.803 -0.168 0.000 0.885 98 Q CB -0.515 28.090 28.738 -0.222 0.000 0.941 98 Q HN 0.811 nan 8.270 nan 0.000 0.464 99 T N -3.446 111.055 114.554 -0.088 0.000 3.163 99 T HA 0.520 4.870 4.350 0.001 0.000 0.252 99 T C 0.873 175.545 174.700 -0.046 0.000 1.056 99 T CA -0.067 61.991 62.100 -0.071 0.000 0.947 99 T CB 0.042 68.875 68.868 -0.058 0.000 1.016 99 T HN 0.364 nan 8.240 nan 0.000 0.554 100 G N 1.125 109.912 108.800 -0.022 0.000 2.725 100 G HA2 0.274 4.234 3.960 0.001 0.000 0.220 100 G HA3 0.274 4.234 3.960 0.001 0.000 0.220 100 G C 0.394 175.299 174.900 0.009 0.000 1.357 100 G CA 0.044 45.130 45.100 -0.023 0.000 0.866 100 G HN 1.615 nan 8.290 nan 0.000 0.548 101 A N -1.499 121.236 122.820 -0.141 0.000 2.832 101 A HA -0.129 4.191 4.320 0.001 0.000 0.280 101 A C 0.767 178.097 177.584 -0.423 0.000 1.464 101 A CA 2.223 53.937 52.037 -0.537 0.000 0.804 101 A CB -1.599 17.103 19.000 -0.496 0.000 1.020 101 A HN 2.304 nan 8.150 nan 0.000 0.563 102 D N 0.079 120.321 120.400 -0.264 0.000 2.551 102 D HA 0.519 5.159 4.640 0.001 0.000 0.223 102 D C -0.180 175.867 176.300 -0.422 0.000 1.144 102 D CA 0.528 54.318 54.000 -0.349 0.000 1.025 102 D CB -0.374 40.377 40.800 -0.082 0.000 1.085 102 D HN 0.666 nan 8.370 nan 0.000 0.506 103 I N 0.821 121.067 120.570 -0.539 0.000 2.841 103 I HA 0.677 4.847 4.170 0.001 0.000 0.298 103 I C -1.819 174.151 176.117 -0.245 0.000 1.304 103 I CA -0.604 60.470 61.300 -0.377 0.000 1.019 103 I CB 1.761 39.483 38.000 -0.465 0.000 1.282 103 I HN 0.250 nan 8.210 nan 0.000 0.432 104 A N 6.813 129.637 122.820 0.006 0.000 2.606 104 A HA 0.835 5.155 4.320 0.001 0.000 0.293 104 A C -2.177 175.560 177.584 0.255 0.000 1.082 104 A CA -0.562 51.590 52.037 0.191 0.000 0.685 104 A CB 1.831 20.842 19.000 0.019 0.000 1.284 104 A HN 0.616 nan 8.150 nan 0.000 0.408 105 L N 0.838 122.215 121.223 0.258 0.000 2.365 105 L HA 0.616 4.956 4.340 0.001 0.000 0.273 105 L C -1.146 175.859 176.870 0.224 0.000 1.000 105 L CA -0.517 54.462 54.840 0.232 0.000 0.819 105 L CB 1.877 44.008 42.059 0.121 0.000 1.284 105 L HN 0.608 nan 8.230 nan 0.000 0.418 106 L N 2.775 124.132 121.223 0.223 0.000 2.325 106 L HA 0.473 4.814 4.340 0.001 0.000 0.281 106 L C -0.268 176.530 176.870 -0.119 0.000 1.004 106 L CA -0.405 54.468 54.840 0.054 0.000 0.823 106 L CB 1.972 44.041 42.059 0.018 0.000 1.236 106 L HN 0.598 nan 8.230 nan 0.000 0.415 107 E N 4.229 124.143 120.200 -0.476 0.000 2.146 107 E HA 0.427 4.777 4.350 0.001 0.000 0.282 107 E C -0.881 175.378 176.600 -0.568 0.000 0.989 107 E CA -0.645 55.086 56.400 -1.115 0.000 0.799 107 E CB 1.137 29.938 29.700 -1.498 0.000 1.088 107 E HN 0.500 nan 8.360 nan 0.000 0.397 108 L N 3.896 124.835 121.223 -0.473 0.000 2.453 108 L HA 0.111 4.452 4.340 0.001 0.000 0.261 108 L C 1.581 178.311 176.870 -0.235 0.000 1.179 108 L CA -0.118 54.566 54.840 -0.261 0.000 0.813 108 L CB 0.538 42.496 42.059 -0.168 0.000 1.110 108 L HN 0.735 nan 8.230 nan 0.000 0.466 109 E N 0.291 120.396 120.200 -0.158 0.000 2.153 109 E HA -0.140 4.210 4.350 0.001 0.000 0.194 109 E C -0.059 176.480 176.600 -0.102 0.000 0.988 109 E CA 1.210 57.537 56.400 -0.122 0.000 0.811 109 E CB 0.269 29.914 29.700 -0.090 0.000 0.746 109 E HN 0.480 nan 8.360 nan 0.000 0.466 110 E N -0.837 119.308 120.200 -0.091 0.000 2.367 110 E HA 0.258 4.609 4.350 0.001 0.000 0.273 110 E C -2.711 173.863 176.600 -0.042 0.000 0.903 110 E CA -2.382 53.983 56.400 -0.057 0.000 0.764 110 E CB 2.304 31.981 29.700 -0.038 0.000 1.252 110 E HN -0.199 nan 8.360 nan 0.000 0.446 111 P HA 0.035 nan 4.420 nan 0.000 0.271 111 P C -0.888 176.424 177.300 0.020 0.000 1.218 111 P CA -0.386 62.732 63.100 0.031 0.000 0.780 111 P CB 0.513 32.250 31.700 0.061 0.000 0.901 112 V N -0.133 119.800 119.914 0.032 0.000 2.973 112 V HA 0.494 4.614 4.120 0.001 0.000 0.314 112 V C 0.139 176.251 176.094 0.031 0.000 1.066 112 V CA -0.920 61.395 62.300 0.026 0.000 1.021 112 V CB 1.029 32.871 31.823 0.032 0.000 1.076 112 V HN 0.291 nan 8.190 nan 0.000 0.462 113 N N 2.021 120.736 118.700 0.026 0.000 2.513 113 N HA 0.362 5.102 4.740 0.001 0.000 0.268 113 N C -0.598 174.938 175.510 0.043 0.000 1.180 113 N CA -0.219 52.848 53.050 0.028 0.000 0.948 113 N CB 0.889 39.389 38.487 0.022 0.000 1.083 113 N HN 0.574 nan 8.380 nan 0.000 0.455 114 I N 1.425 122.022 120.570 0.045 0.000 2.321 114 I HA 0.226 4.397 4.170 0.001 0.000 0.291 114 I C 0.842 176.997 176.117 0.063 0.000 0.998 114 I CA -0.201 61.141 61.300 0.069 0.000 1.227 114 I CB 0.392 38.424 38.000 0.054 0.000 1.368 114 I HN 0.521 nan 8.210 nan 0.000 0.466 115 S N 3.314 119.070 115.700 0.093 0.000 2.840 115 S HA 0.397 4.867 4.470 0.001 0.000 0.307 115 S C 0.842 175.521 174.600 0.132 0.000 1.180 115 S CA 0.072 58.317 58.200 0.074 0.000 0.846 115 S CB 1.403 64.632 63.200 0.048 0.000 1.233 115 S HN 0.536 nan 8.310 nan 0.000 0.548 116 S N 0.190 115.946 115.700 0.093 0.000 2.428 116 S HA -0.033 4.437 4.470 0.001 0.000 0.230 116 S C 1.691 176.360 174.600 0.115 0.000 1.014 116 S CA 0.804 59.083 58.200 0.131 0.000 0.957 116 S CB -0.561 62.669 63.200 0.049 0.000 0.784 116 S HN 0.722 nan 8.310 nan 0.000 0.499 117 R N 0.396 120.918 120.500 0.035 0.000 2.210 117 R HA 0.261 4.601 4.340 0.001 0.000 0.203 117 R C -0.692 175.563 176.300 -0.075 0.000 1.010 117 R CA 0.480 56.553 56.100 -0.045 0.000 1.008 117 R CB 0.342 30.619 30.300 -0.039 0.000 0.923 117 R HN 0.329 nan 8.270 nan 0.000 0.469 118 V N 2.326 122.241 119.914 0.003 0.000 2.488 118 V HA 0.296 4.416 4.120 0.001 0.000 0.293 118 V C -1.309 174.857 176.094 0.121 0.000 1.027 118 V CA -0.883 61.417 62.300 -0.001 0.000 0.862 118 V CB 1.184 33.022 31.823 0.025 0.000 1.008 118 V HN 0.532 nan 8.190 nan 0.000 0.428 119 H N 1.152 120.272 119.070 0.085 0.000 2.902 119 H HA 0.718 5.274 4.556 0.001 0.000 0.297 119 H C -0.185 175.296 175.328 0.254 0.000 1.406 119 H CA -0.289 55.841 56.048 0.136 0.000 1.134 119 H CB 1.144 30.974 29.762 0.114 0.000 1.833 119 H HN 0.506 nan 8.280 nan 0.000 0.527 120 T N -0.726 114.122 114.554 0.491 0.000 2.868 120 T HA 0.444 4.794 4.350 0.001 0.000 0.292 120 T C -0.042 174.927 174.700 0.448 0.000 1.028 120 T CA -0.303 62.033 62.100 0.393 0.000 1.059 120 T CB 1.173 70.181 68.868 0.235 0.000 0.991 120 T HN 0.665 nan 8.240 nan 0.000 0.531 121 V N 3.371 123.367 119.914 0.135 0.000 2.630 121 V HA 0.532 4.652 4.120 0.001 0.000 0.305 121 V C 0.001 176.028 176.094 -0.111 0.000 1.046 121 V CA -1.259 60.852 62.300 -0.316 0.000 0.934 121 V CB 1.436 32.538 31.823 -1.201 0.000 1.003 121 V HN 1.032 nan 8.190 nan 0.000 0.451 122 M N 5.785 125.342 119.600 -0.071 0.000 2.235 122 M HA 0.396 4.876 4.480 0.001 0.000 0.351 122 M C -0.541 175.771 176.300 0.021 0.000 1.178 122 M CA -0.034 55.281 55.300 0.024 0.000 1.143 122 M CB 1.056 33.697 32.600 0.069 0.000 1.530 122 M HN 0.488 nan 8.290 nan 0.000 0.461 123 L N 4.456 125.723 121.223 0.073 0.000 2.399 123 L HA 0.476 4.817 4.340 0.001 0.000 0.266 123 L C -1.918 175.034 176.870 0.136 0.000 1.114 123 L CA -1.949 52.951 54.840 0.100 0.000 0.804 123 L CB 0.463 42.596 42.059 0.124 0.000 1.146 123 L HN 0.426 nan 8.230 nan 0.000 0.451 124 P HA 0.259 nan 4.420 nan 0.000 0.276 124 P C -2.684 174.692 177.300 0.127 0.000 1.244 124 P CA -1.572 61.647 63.100 0.199 0.000 0.801 124 P CB 0.186 32.113 31.700 0.379 0.000 1.006 125 P HA 0.085 nan 4.420 nan 0.000 0.274 125 P C 0.610 177.928 177.300 0.031 0.000 1.231 125 P CA -0.194 62.933 63.100 0.045 0.000 0.790 125 P CB 0.551 32.255 31.700 0.007 0.000 0.951 126 A N 2.519 125.361 122.820 0.036 0.000 2.024 126 A HA -0.177 4.143 4.320 0.001 0.000 0.220 126 A C 2.057 179.636 177.584 -0.009 0.000 1.164 126 A CA 2.162 54.212 52.037 0.021 0.000 0.643 126 A CB -1.481 17.529 19.000 0.016 0.000 0.806 126 A HN 0.672 nan 8.150 nan 0.000 0.451 127 S N -0.769 114.914 115.700 -0.029 0.000 2.562 127 S HA 0.065 4.535 4.470 0.001 0.000 0.221 127 S C 0.581 175.117 174.600 -0.106 0.000 0.975 127 S CA 0.469 58.638 58.200 -0.052 0.000 0.918 127 S CB -0.130 63.042 63.200 -0.047 0.000 0.772 127 S HN 0.459 nan 8.310 nan 0.000 0.531 128 E N 3.002 123.101 120.200 -0.169 0.000 2.180 128 E HA 0.235 4.585 4.350 0.001 0.000 0.283 128 E C 0.955 177.325 176.600 -0.383 0.000 1.061 128 E CA 0.168 56.334 56.400 -0.389 0.000 0.861 128 E CB 0.997 30.310 29.700 -0.645 0.000 1.056 128 E HN 0.353 nan 8.360 nan 0.000 0.407 129 T N 1.927 116.313 114.554 -0.281 0.000 3.060 129 T HA 0.092 4.443 4.350 0.001 0.000 0.249 129 T C 0.199 174.927 174.700 0.047 0.000 1.079 129 T CA -0.260 61.799 62.100 -0.068 0.000 1.013 129 T CB -0.506 68.357 68.868 -0.009 0.000 0.975 129 T HN 0.450 nan 8.240 nan 0.000 0.518 130 F N 1.751 121.716 119.950 0.025 0.000 2.797 130 F HA -0.101 4.426 4.527 0.001 0.000 0.273 130 F C -1.967 173.843 175.800 0.017 0.000 1.020 130 F CA -0.494 57.518 58.000 0.020 0.000 0.961 130 F CB -1.991 37.018 39.000 0.015 0.000 1.020 130 F HN 0.260 nan 8.300 nan 0.000 0.840 131 P HA 0.195 nan 4.420 nan 0.000 0.274 131 P C -2.394 174.956 177.300 0.084 0.000 1.246 131 P CA -1.319 61.831 63.100 0.084 0.000 0.795 131 P CB 0.465 32.189 31.700 0.041 0.000 1.006 132 P HA 0.053 nan 4.420 nan 0.000 0.265 132 P C 1.041 178.367 177.300 0.042 0.000 1.187 132 P CA 1.531 64.661 63.100 0.049 0.000 0.766 132 P CB -0.227 31.498 31.700 0.041 0.000 0.820 133 G N 1.667 110.489 108.800 0.036 0.000 2.284 133 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 133 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 133 G C 0.257 175.185 174.900 0.046 0.000 1.009 133 G CA -0.481 44.638 45.100 0.033 0.000 0.625 133 G HN 0.436 nan 8.290 nan 0.000 0.501 134 M N 2.995 122.637 119.600 0.070 0.000 2.260 134 M HA 0.209 4.689 4.480 0.001 0.000 0.348 134 M C -1.987 174.368 176.300 0.092 0.000 1.342 134 M CA -0.524 54.839 55.300 0.106 0.000 1.040 134 M CB 0.125 32.835 32.600 0.184 0.000 1.810 134 M HN 0.161 nan 8.290 nan 0.000 0.453 135 P HA 0.310 nan 4.420 nan 0.000 0.287 135 P C -1.238 176.207 177.300 0.242 0.000 1.307 135 P CA -0.333 62.852 63.100 0.143 0.000 0.777 135 P CB 0.376 32.196 31.700 0.201 0.000 0.883 136 c N 3.623 122.276 118.600 0.089 0.000 2.898 136 c HA 0.670 5.240 4.570 0.001 0.000 0.304 136 c C -0.884 173.151 174.090 -0.092 0.000 1.237 136 c CA -0.423 56.007 56.329 0.169 0.000 1.529 136 c CB 1.319 43.825 42.510 -0.007 0.000 2.021 136 c HN 0.575 nan 8.230 nan 0.000 0.474 137 W N 0.426 121.736 121.300 0.016 0.000 2.936 137 W HA 0.712 5.373 4.660 0.001 0.000 0.338 137 W C -0.480 175.862 176.519 -0.296 0.000 1.121 137 W CA -0.717 56.542 57.345 -0.143 0.000 1.209 137 W CB 1.254 30.587 29.460 -0.213 0.000 1.420 137 W HN 0.511 nan 8.180 nan 0.000 0.516 138 V N 2.917 122.787 119.914 -0.074 0.000 2.628 138 V HA 0.882 5.003 4.120 0.001 0.000 0.306 138 V C -0.478 175.472 176.094 -0.239 0.000 1.045 138 V CA -0.425 61.808 62.300 -0.112 0.000 0.905 138 V CB 1.685 33.543 31.823 0.058 0.000 0.997 138 V HN 0.630 nan 8.190 nan 0.000 0.436 139 T N 2.456 116.811 114.554 -0.332 0.000 2.906 139 T HA 0.997 5.348 4.350 0.001 0.000 0.295 139 T C -0.144 174.348 174.700 -0.346 0.000 1.075 139 T CA -0.221 61.606 62.100 -0.456 0.000 1.005 139 T CB 1.692 70.064 68.868 -0.827 0.000 1.136 139 T HN 1.841 nan 8.240 nan 0.000 0.498 140 G N -0.456 108.085 108.800 -0.432 0.000 2.320 140 G HA2 0.358 4.318 3.960 0.001 0.000 0.297 140 G HA3 0.358 4.318 3.960 0.001 0.000 0.297 140 G C -1.379 173.286 174.900 -0.392 0.000 1.344 140 G CA -0.839 44.036 45.100 -0.375 0.000 0.851 140 G HN 0.684 nan 8.290 nan 0.000 0.567 141 W N 1.238 122.451 121.300 -0.146 0.000 2.926 141 W HA 0.415 5.076 4.660 0.001 0.000 0.419 141 W C 1.018 177.453 176.519 -0.140 0.000 0.993 141 W CA -0.141 57.081 57.345 -0.206 0.000 2.025 141 W CB 0.878 30.048 29.460 -0.485 0.000 1.152 141 W HN 0.821 nan 8.180 nan 0.000 0.659 142 G N 0.787 109.664 108.800 0.128 0.000 2.553 142 G HA2 0.070 4.030 3.960 0.001 0.000 0.278 142 G HA3 0.070 4.030 3.960 0.001 0.000 0.278 142 G C -0.230 174.729 174.900 0.099 0.000 1.349 142 G CA -0.353 44.821 45.100 0.123 0.000 1.037 142 G HN -0.170 nan 8.290 nan 0.000 0.508 143 D N -0.684 119.764 120.400 0.080 0.000 2.449 143 D HA 0.092 4.733 4.640 0.001 0.000 0.236 143 D C 1.638 177.968 176.300 0.050 0.000 1.149 143 D CA 0.018 54.060 54.000 0.071 0.000 0.878 143 D CB 1.585 42.414 40.800 0.048 0.000 1.198 143 D HN 0.194 nan 8.370 nan 0.000 0.446 144 V N -1.653 118.295 119.914 0.057 0.000 3.623 144 V HA 0.167 4.287 4.120 0.001 0.000 0.271 144 V C 0.470 176.580 176.094 0.027 0.000 1.248 144 V CA 0.503 62.828 62.300 0.042 0.000 1.156 144 V CB -0.089 31.766 31.823 0.053 0.000 0.870 144 V HN 0.398 nan 8.190 nan 0.000 0.453 145 D N -0.893 119.521 120.400 0.023 0.000 2.808 145 D HA 0.160 4.801 4.640 0.001 0.000 0.294 145 D C -1.271 175.034 176.300 0.009 0.000 1.278 145 D CA -0.639 53.368 54.000 0.012 0.000 0.756 145 D CB 1.074 41.883 40.800 0.016 0.000 1.271 145 D HN 0.072 nan 8.370 nan 0.000 0.425 146 N N 2.356 121.057 118.700 0.001 0.000 2.359 146 N HA 0.045 4.786 4.740 0.001 0.000 0.261 146 N C -0.072 175.445 175.510 0.011 0.000 1.267 146 N CA 0.863 53.912 53.050 -0.002 0.000 0.864 146 N CB 0.145 38.631 38.487 -0.001 0.000 1.063 146 N HN 0.364 nan 8.380 nan 0.000 0.474 150 P HA 0.059 nan 4.420 nan 0.000 0.272 150 P C 0.176 177.576 177.300 0.167 0.000 1.223 150 P CA -0.640 62.541 63.100 0.137 0.000 0.784 150 P CB 0.927 32.722 31.700 0.158 0.000 0.923 151 L N 4.388 125.741 121.223 0.216 0.000 2.341 151 L HA 0.146 4.487 4.340 0.001 0.000 0.185 151 L C -0.983 176.081 176.870 0.323 0.000 1.091 151 L CA -0.391 54.602 54.840 0.256 0.000 0.899 151 L CB -1.725 40.528 42.059 0.323 0.000 1.357 151 L HN 0.356 nan 8.230 nan 0.000 0.535 152 P HA -0.220 nan 4.420 nan 0.000 0.286 152 P C -0.549 176.835 177.300 0.140 0.000 1.402 152 P CA 0.423 63.342 63.100 -0.302 0.000 0.755 152 P CB -1.157 30.197 31.700 -0.577 0.000 1.377 153 F N -3.039 117.109 119.950 0.330 0.000 2.905 153 F HA -0.141 4.386 4.527 0.001 0.000 0.291 153 F C -1.608 174.465 175.800 0.455 0.000 1.002 153 F CA -0.788 57.424 58.000 0.353 0.000 0.978 153 F CB -2.805 36.366 39.000 0.285 0.000 1.036 153 F HN 0.222 nan 8.300 nan 0.000 0.820 154 P HA 0.245 nan 4.420 nan 0.000 0.275 154 P C 0.055 177.436 177.300 0.135 0.000 1.228 154 P CA -0.431 62.803 63.100 0.224 0.000 0.786 154 P CB 1.639 33.420 31.700 0.134 0.000 0.927 155 L N 3.357 124.526 121.223 -0.090 0.000 2.455 155 L HA 0.160 4.500 4.340 0.001 0.000 0.272 155 L C 0.241 176.906 176.870 -0.342 0.000 1.174 155 L CA 0.779 55.234 54.840 -0.641 0.000 0.869 155 L CB -0.359 41.312 42.059 -0.647 0.000 1.130 155 L HN 0.299 nan 8.230 nan 0.000 0.474 156 K N 4.419 124.607 120.400 -0.353 0.000 2.238 156 K HA 0.563 4.884 4.320 0.001 0.000 0.239 156 K C -1.144 175.346 176.600 -0.183 0.000 0.987 156 K CA -0.829 55.360 56.287 -0.163 0.000 0.857 156 K CB 1.907 34.358 32.500 -0.082 0.000 1.154 156 K HN 0.766 nan 8.250 nan 0.000 0.439 157 Q N -0.711 119.064 119.800 -0.042 0.000 2.416 157 Q HA 0.716 5.056 4.340 0.001 0.000 0.281 157 Q C -1.642 174.463 176.000 0.175 0.000 1.067 157 Q CA -1.067 54.735 55.803 -0.003 0.000 0.809 157 Q CB 2.371 31.182 28.738 0.123 0.000 1.418 157 Q HN 0.299 nan 8.270 nan 0.000 0.411 158 V N 0.783 120.817 119.914 0.201 0.000 2.891 158 V HA 0.428 4.548 4.120 0.001 0.000 0.304 158 V C -1.572 174.428 176.094 -0.156 0.000 1.171 158 V CA -0.705 61.653 62.300 0.097 0.000 0.943 158 V CB 2.291 34.113 31.823 -0.002 0.000 1.037 158 V HN 0.839 nan 8.190 nan 0.000 0.427 159 K N 4.728 124.705 120.400 -0.705 0.000 2.297 159 K HA 0.642 4.963 4.320 0.001 0.000 0.286 159 K C -0.749 175.535 176.600 -0.527 0.000 1.053 159 K CA -0.303 55.254 56.287 -1.217 0.000 0.940 159 K CB 1.145 32.740 32.500 -1.507 0.000 1.019 159 K HN 0.765 nan 8.250 nan 0.000 0.475 160 V N 2.574 122.252 119.914 -0.393 0.000 2.540 160 V HA 0.608 4.728 4.120 0.001 0.000 0.302 160 V C -2.508 173.486 176.094 -0.167 0.000 1.035 160 V CA -2.493 59.684 62.300 -0.205 0.000 0.873 160 V CB 1.243 32.996 31.823 -0.115 0.000 0.992 160 V HN 0.752 nan 8.190 nan 0.000 0.428 161 P HA 0.392 nan 4.420 nan 0.000 0.279 161 P C -0.548 176.731 177.300 -0.035 0.000 1.239 161 P CA -0.253 62.809 63.100 -0.063 0.000 0.789 161 P CB 1.305 32.981 31.700 -0.040 0.000 0.933 162 I N 3.812 124.370 120.570 -0.020 0.000 2.474 162 I HA 0.271 4.442 4.170 0.001 0.000 0.287 162 I C 0.811 176.947 176.117 0.032 0.000 1.048 162 I CA -0.261 61.041 61.300 0.002 0.000 1.383 162 I CB 0.680 38.696 38.000 0.026 0.000 1.412 162 I HN 0.408 nan 8.210 nan 0.000 0.531 163 M N 5.839 125.470 119.600 0.051 0.000 2.243 163 M HA 0.242 4.723 4.480 0.001 0.000 0.324 163 M C 0.164 176.512 176.300 0.079 0.000 1.031 163 M CA -0.585 54.755 55.300 0.066 0.000 0.949 163 M CB 1.359 34.007 32.600 0.080 0.000 1.615 163 M HN 0.507 nan 8.290 nan 0.000 0.430 164 E N 3.049 123.297 120.200 0.081 0.000 2.481 164 E HA -0.096 4.254 4.350 0.001 0.000 0.263 164 E C 0.051 176.719 176.600 0.114 0.000 0.992 164 E CA 0.469 56.929 56.400 0.100 0.000 0.938 164 E CB 0.679 30.438 29.700 0.099 0.000 0.933 164 E HN 0.840 nan 8.360 nan 0.000 0.453 165 N N 2.650 121.418 118.700 0.114 0.000 2.060 165 N HA -0.207 4.533 4.740 0.001 0.000 0.195 165 N C 1.401 176.921 175.510 0.017 0.000 1.028 165 N CA 1.805 54.885 53.050 0.050 0.000 0.861 165 N CB -0.442 38.043 38.487 -0.003 0.000 1.029 165 N HN 0.518 nan 8.380 nan 0.000 0.428 166 H N -0.310 118.779 119.070 0.032 0.000 2.353 166 H HA 0.043 4.600 4.556 0.001 0.000 0.300 166 H C 1.733 177.085 175.328 0.039 0.000 1.090 166 H CA 0.924 56.990 56.048 0.030 0.000 1.327 166 H CB -0.038 29.738 29.762 0.024 0.000 1.383 166 H HN 0.150 nan 8.280 nan 0.000 0.508 167 I N -0.346 120.325 120.570 0.169 0.000 2.226 167 I HA -0.280 3.891 4.170 0.001 0.000 0.245 167 I C 2.718 178.899 176.117 0.106 0.000 1.100 167 I CA 0.850 62.218 61.300 0.113 0.000 1.374 167 I CB -1.232 36.822 38.000 0.091 0.000 1.057 167 I HN 0.421 nan 8.210 nan 0.000 0.413 168 c N 1.098 119.766 118.600 0.113 0.000 2.446 168 c HA -0.206 4.365 4.570 0.001 0.000 0.277 168 c C 2.675 176.874 174.090 0.182 0.000 1.275 168 c CA 1.439 57.859 56.329 0.152 0.000 1.727 168 c CB -1.003 41.589 42.510 0.137 0.000 2.010 168 c HN 0.553 nan 8.230 nan 0.000 0.486 169 D N 0.377 120.828 120.400 0.084 0.000 2.123 169 D HA -0.082 4.558 4.640 0.001 0.000 0.196 169 D C 2.211 178.570 176.300 0.099 0.000 0.992 169 D CA 1.851 55.881 54.000 0.050 0.000 0.833 169 D CB -0.159 40.614 40.800 -0.046 0.000 0.954 169 D HN 0.549 nan 8.370 nan 0.000 0.455 170 A N 0.326 123.199 122.820 0.089 0.000 1.930 170 A HA -0.145 4.175 4.320 0.001 0.000 0.217 170 A C 2.128 179.756 177.584 0.073 0.000 1.175 170 A CA 1.154 53.236 52.037 0.074 0.000 0.627 170 A CB -0.373 18.668 19.000 0.068 0.000 0.815 170 A HN 0.054 nan 8.150 nan 0.000 0.443 171 K N -0.991 119.461 120.400 0.087 0.000 2.063 171 K HA -0.144 4.177 4.320 0.001 0.000 0.208 171 K C 1.731 178.320 176.600 -0.017 0.000 1.048 171 K CA 1.413 57.719 56.287 0.032 0.000 0.928 171 K CB -0.613 31.905 32.500 0.030 0.000 0.713 171 K HN 0.623 nan 8.250 nan 0.000 0.442 172 Y N 1.295 121.591 120.300 -0.007 0.000 2.181 172 Y HA -0.174 4.377 4.550 0.001 0.000 0.253 172 Y C 0.894 176.778 175.900 -0.027 0.000 1.066 172 Y CA 0.853 58.939 58.100 -0.023 0.000 1.060 172 Y CB -0.501 37.931 38.460 -0.046 0.000 1.002 172 Y HN -0.267 nan 8.280 nan 0.000 0.475 173 V N 1.420 121.327 119.914 -0.012 0.000 3.910 173 V HA -0.304 3.816 4.120 0.001 0.000 0.510 173 V C 0.109 176.183 176.094 -0.033 0.000 0.682 173 V CA 0.560 62.847 62.300 -0.022 0.000 2.016 173 V CB -0.930 30.879 31.823 -0.022 0.000 2.410 173 V HN 0.428 nan 8.190 nan 0.000 0.511 174 R N 4.683 125.156 120.500 -0.045 0.000 2.316 174 R HA 0.411 4.752 4.340 0.001 0.000 0.314 174 R C 0.918 177.164 176.300 -0.090 0.000 1.069 174 R CA -0.286 55.773 56.100 -0.068 0.000 0.959 174 R CB 0.451 30.706 30.300 -0.076 0.000 0.987 174 R HN 0.761 nan 8.270 nan 0.000 0.446 175 I N 3.965 124.471 120.570 -0.107 0.000 2.729 175 I HA 0.025 4.196 4.170 0.001 0.000 0.256 175 I C 0.487 176.467 176.117 -0.229 0.000 1.115 175 I CA 0.076 61.279 61.300 -0.161 0.000 1.446 175 I CB 0.219 38.133 38.000 -0.143 0.000 1.176 175 I HN 0.503 nan 8.210 nan 0.000 0.446 176 I N 2.574 123.014 120.570 -0.217 0.000 2.301 176 I HA 0.218 4.388 4.170 0.001 0.000 0.292 176 I C 0.309 176.322 176.117 -0.173 0.000 1.046 176 I CA -0.070 61.097 61.300 -0.222 0.000 1.282 176 I CB 0.567 38.451 38.000 -0.192 0.000 1.409 176 I HN 0.084 nan 8.210 nan 0.000 0.484 177 R N 3.578 123.980 120.500 -0.163 0.000 2.546 177 R HA 0.206 4.547 4.340 0.001 0.000 0.266 177 R C 0.847 177.057 176.300 -0.150 0.000 1.086 177 R CA -0.426 55.583 56.100 -0.151 0.000 1.160 177 R CB 0.562 30.769 30.300 -0.155 0.000 1.138 177 R HN 0.383 nan 8.270 nan 0.000 0.567 178 D N 0.366 120.681 120.400 -0.141 0.000 2.310 178 D HA -0.122 4.519 4.640 0.001 0.000 0.212 178 D C 0.367 176.538 176.300 -0.214 0.000 0.965 178 D CA 1.122 55.065 54.000 -0.096 0.000 0.879 178 D CB -0.032 40.783 40.800 0.024 0.000 0.921 178 D HN 0.536 nan 8.370 nan 0.000 0.510 179 D N -0.695 119.411 120.400 -0.489 0.000 2.336 179 D HA 0.004 4.645 4.640 0.001 0.000 0.228 179 D C 0.449 176.624 176.300 -0.208 0.000 1.120 179 D CA -0.049 53.535 54.000 -0.693 0.000 0.839 179 D CB -0.170 39.873 40.800 -1.261 0.000 0.932 179 D HN 0.139 nan 8.370 nan 0.000 0.509 180 M N 0.183 119.712 119.600 -0.119 0.000 2.761 180 M HA 0.547 5.028 4.480 0.001 0.000 0.305 180 M C -1.023 175.292 176.300 0.026 0.000 1.235 180 M CA -1.121 54.163 55.300 -0.027 0.000 0.850 180 M CB 3.244 35.807 32.600 -0.062 0.000 1.744 180 M HN -0.057 nan 8.290 nan 0.000 0.480 181 L N 0.136 121.408 121.223 0.083 0.000 2.445 181 L HA 0.650 4.991 4.340 0.001 0.000 0.262 181 L C -1.898 175.062 176.870 0.149 0.000 0.974 181 L CA -0.455 54.439 54.840 0.091 0.000 0.822 181 L CB 1.937 44.033 42.059 0.062 0.000 1.339 181 L HN 0.815 nan 8.230 nan 0.000 0.409 182 c N 3.896 122.568 118.600 0.119 0.000 2.382 182 c HA 0.988 5.558 4.570 0.001 0.000 0.327 182 c C 0.274 174.435 174.090 0.118 0.000 1.250 182 c CA -0.298 56.135 56.329 0.172 0.000 1.707 182 c CB 0.529 43.130 42.510 0.150 0.000 2.272 182 c HN 0.897 nan 8.230 nan 0.000 0.506 183 A N 2.394 125.324 122.820 0.184 0.000 2.594 183 A HA 0.989 5.310 4.320 0.001 0.000 0.295 183 A C -0.329 177.342 177.584 0.146 0.000 1.071 183 A CA 0.360 52.439 52.037 0.070 0.000 0.685 183 A CB 1.168 20.067 19.000 -0.169 0.000 1.285 183 A HN 2.484 nan 8.150 nan 0.000 0.405 184 G N 0.782 109.617 108.800 0.058 0.000 2.555 184 G HA2 0.432 4.393 3.960 0.001 0.000 0.686 184 G HA3 0.432 4.393 3.960 0.001 0.000 0.686 184 G C -0.954 173.970 174.900 0.041 0.000 1.275 184 G CA 0.096 45.227 45.100 0.051 0.000 0.871 184 G HN 2.386 nan 8.290 nan 0.000 0.603 185 N N -2.692 116.020 118.700 0.021 0.000 3.387 185 N HA 0.670 5.411 4.740 0.001 0.000 0.322 185 N C 1.321 176.837 175.510 0.010 0.000 1.588 185 N CA 0.479 53.538 53.050 0.015 0.000 0.778 185 N CB 0.350 38.838 38.487 0.001 0.000 1.883 185 N HN 1.338 nan 8.380 nan 0.000 0.628 186 S N -1.810 113.892 115.700 0.003 0.000 2.547 186 S HA -0.090 4.380 4.470 0.001 0.000 0.235 186 S C 0.729 175.329 174.600 0.000 0.000 0.980 186 S CA 0.925 59.126 58.200 0.001 0.000 0.941 186 S CB -0.544 62.655 63.200 -0.002 0.000 0.763 186 S HN 0.609 nan 8.310 nan 0.000 0.532 187 Q N -0.262 119.536 119.800 -0.003 0.000 2.280 187 Q HA 0.313 4.653 4.340 0.001 0.000 0.244 187 Q C -0.230 175.765 176.000 -0.008 0.000 0.847 187 Q CA -0.002 55.799 55.803 -0.004 0.000 0.945 187 Q CB 0.784 29.518 28.738 -0.006 0.000 1.115 187 Q HN 0.437 nan 8.270 nan 0.000 0.513 188 R N 0.655 121.147 120.500 -0.013 0.000 2.502 188 R HA 0.500 4.841 4.340 0.001 0.000 0.300 188 R C -1.455 174.842 176.300 -0.005 0.000 0.984 188 R CA -0.444 55.643 56.100 -0.022 0.000 0.882 188 R CB 1.609 31.875 30.300 -0.056 0.000 1.180 188 R HN -0.117 nan 8.270 nan 0.000 0.444 189 D N 0.368 120.768 120.400 0.001 0.000 2.764 189 D HA 0.155 4.795 4.640 0.001 0.000 0.293 189 D C -1.046 175.256 176.300 0.003 0.000 1.287 189 D CA -0.326 53.686 54.000 0.020 0.000 0.768 189 D CB 1.587 42.395 40.800 0.013 0.000 1.288 189 D HN 0.367 nan 8.370 nan 0.000 0.426 190 S N -0.448 115.248 115.700 -0.006 0.000 2.693 190 S HA 0.800 5.271 4.470 0.001 0.000 0.276 190 S C -0.137 174.414 174.600 -0.082 0.000 1.192 190 S CA -0.456 57.719 58.200 -0.042 0.000 0.994 190 S CB 1.471 64.631 63.200 -0.067 0.000 1.012 190 S HN 0.695 nan 8.310 nan 0.000 0.550 191 c N 0.354 118.909 118.600 -0.075 0.000 3.340 191 c HA 0.585 5.155 4.570 0.001 0.000 0.333 191 c C -0.622 173.426 174.090 -0.070 0.000 1.464 191 c CA -0.868 55.406 56.329 -0.092 0.000 1.337 191 c CB 1.234 43.715 42.510 -0.048 0.000 1.740 191 c HN 1.182 nan 8.230 nan 0.000 0.450 192 K N 0.923 121.278 120.400 -0.074 0.000 2.438 192 K HA 0.281 4.601 4.320 0.001 0.000 0.270 192 K C 0.994 177.627 176.600 0.054 0.000 1.095 192 K CA 1.830 58.099 56.287 -0.030 0.000 1.174 192 K CB -0.548 31.941 32.500 -0.018 0.000 0.830 192 K HN 1.503 nan 8.250 nan 0.000 0.487 193 G N 3.767 112.618 108.800 0.085 0.000 2.231 193 G HA2 -0.179 3.782 3.960 0.001 0.000 0.206 193 G HA3 -0.179 3.782 3.960 0.001 0.000 0.206 193 G C 0.405 175.449 174.900 0.240 0.000 0.996 193 G CA 0.164 45.386 45.100 0.202 0.000 0.645 193 G HN 0.733 nan 8.290 nan 0.000 0.498 194 D N 0.922 121.383 120.400 0.102 0.000 2.346 194 D HA 0.198 4.839 4.640 0.001 0.000 0.206 194 D C 1.380 177.690 176.300 0.015 0.000 1.001 194 D CA 0.621 54.658 54.000 0.062 0.000 0.871 194 D CB 0.174 40.971 40.800 -0.004 0.000 0.943 194 D HN 0.318 nan 8.370 nan 0.000 0.518 195 S N -0.555 115.150 115.700 0.008 0.000 2.561 195 S HA 0.241 4.711 4.470 0.001 0.000 0.294 195 S C 1.553 176.110 174.600 -0.073 0.000 1.294 195 S CA 0.999 59.211 58.200 0.019 0.000 1.055 195 S CB 0.767 64.095 63.200 0.214 0.000 0.819 195 S HN 0.496 nan 8.310 nan 0.000 0.503 196 G N 2.208 110.951 108.800 -0.096 0.000 2.253 196 G HA2 -0.211 3.749 3.960 0.001 0.000 0.251 196 G HA3 -0.211 3.749 3.960 0.001 0.000 0.251 196 G C 0.473 175.341 174.900 -0.053 0.000 0.998 196 G CA 0.153 45.169 45.100 -0.140 0.000 0.621 196 G HN 1.132 nan 8.290 nan 0.000 0.524 197 G N 0.776 109.566 108.800 -0.017 0.000 2.621 197 G HA2 0.626 4.586 3.960 0.001 0.000 0.271 197 G HA3 0.626 4.586 3.960 0.001 0.000 0.271 197 G C -2.057 172.868 174.900 0.043 0.000 1.236 197 G CA -0.219 44.893 45.100 0.019 0.000 0.958 197 G HN 0.409 nan 8.290 nan 0.000 0.512 198 P HA 0.370 nan 4.420 nan 0.000 0.287 198 P C -1.219 176.085 177.300 0.007 0.000 1.270 198 P CA -0.660 62.459 63.100 0.032 0.000 0.844 198 P CB 2.121 33.840 31.700 0.031 0.000 1.068 199 L N 3.959 125.162 121.223 -0.033 0.000 2.316 199 L HA 0.434 4.774 4.340 0.001 0.000 0.280 199 L C -0.777 175.994 176.870 -0.165 0.000 1.006 199 L CA -0.817 53.929 54.840 -0.158 0.000 0.836 199 L CB 1.013 42.804 42.059 -0.445 0.000 1.221 199 L HN 0.209 nan 8.230 nan 0.000 0.418 200 V N 1.841 121.717 119.914 -0.064 0.000 2.581 200 V HA 0.780 4.900 4.120 0.001 0.000 0.303 200 V C -0.286 176.006 176.094 0.329 0.000 1.041 200 V CA -0.591 61.757 62.300 0.079 0.000 0.907 200 V CB 1.212 33.122 31.823 0.145 0.000 0.994 200 V HN 0.840 nan 8.190 nan 0.000 0.442 201 c N 3.471 122.287 118.600 0.360 0.000 2.561 201 c HA 0.642 5.213 4.570 0.001 0.000 0.319 201 c C -0.012 174.341 174.090 0.439 0.000 1.198 201 c CA -0.818 55.772 56.329 0.436 0.000 1.665 201 c CB 1.490 44.159 42.510 0.265 0.000 2.258 201 c HN 1.074 nan 8.230 nan 0.000 0.493 202 K N 1.704 122.208 120.400 0.173 0.000 2.262 202 K HA 0.604 4.924 4.320 0.001 0.000 0.282 202 K C -1.304 175.268 176.600 -0.048 0.000 1.066 202 K CA -0.100 56.037 56.287 -0.250 0.000 0.901 202 K CB 0.513 32.654 32.500 -0.598 0.000 1.089 202 K HN 0.579 nan 8.250 nan 0.000 0.476 203 V N 5.680 125.573 119.914 -0.035 0.000 2.376 203 V HA 0.173 4.294 4.120 0.001 0.000 0.287 203 V C -0.483 175.584 176.094 -0.046 0.000 1.015 203 V CA -1.068 61.230 62.300 -0.003 0.000 0.834 203 V CB 1.264 33.111 31.823 0.040 0.000 1.001 203 V HN 1.022 nan 8.190 nan 0.000 0.428 204 N N 4.179 122.849 118.700 -0.050 0.000 2.705 204 N HA -0.221 4.519 4.740 0.001 0.000 0.255 204 N C 1.233 176.699 175.510 -0.072 0.000 1.008 204 N CA 1.286 54.305 53.050 -0.051 0.000 0.742 204 N CB -0.847 37.619 38.487 -0.034 0.000 0.906 204 N HN 1.541 nan 8.380 nan 0.000 0.541 205 G N -1.876 106.852 108.800 -0.120 0.000 2.168 205 G HA2 -0.334 3.626 3.960 0.001 0.000 0.263 205 G HA3 -0.334 3.626 3.960 0.001 0.000 0.263 205 G C 0.149 174.937 174.900 -0.187 0.000 0.977 205 G CA 1.005 46.012 45.100 -0.155 0.000 0.659 205 G HN 0.577 nan 8.290 nan 0.000 0.533 206 T N -0.214 114.240 114.554 -0.168 0.000 2.841 206 T HA 0.498 4.849 4.350 0.001 0.000 0.283 206 T C -0.386 174.268 174.700 -0.077 0.000 1.000 206 T CA -0.464 61.584 62.100 -0.088 0.000 0.977 206 T CB 1.199 70.075 68.868 0.013 0.000 0.979 206 T HN 0.310 nan 8.240 nan 0.000 0.446 207 W N 3.195 124.578 121.300 0.139 0.000 2.287 207 W HA 0.597 5.257 4.660 0.001 0.000 0.313 207 W C -0.345 176.187 176.519 0.023 0.000 1.267 207 W CA -0.759 56.666 57.345 0.133 0.000 1.201 207 W CB 0.503 30.095 29.460 0.220 0.000 1.196 207 W HN 0.267 nan 8.180 nan 0.000 0.536 208 L N 2.726 124.142 121.223 0.322 0.000 2.408 208 L HA 0.306 4.647 4.340 0.001 0.000 0.268 208 L C -0.143 176.779 176.870 0.086 0.000 0.986 208 L CA -1.224 53.734 54.840 0.196 0.000 0.820 208 L CB 2.001 44.263 42.059 0.338 0.000 1.303 208 L HN 0.347 nan 8.230 nan 0.000 0.411 209 Q N 1.666 121.440 119.800 -0.042 0.000 2.344 209 Q HA 0.302 4.643 4.340 0.001 0.000 0.253 209 Q C 0.539 176.458 176.000 -0.136 0.000 1.050 209 Q CA 0.029 55.756 55.803 -0.127 0.000 0.912 209 Q CB 1.536 30.182 28.738 -0.154 0.000 1.258 209 Q HN 0.840 nan 8.270 nan 0.000 0.443 210 A N 3.510 126.077 122.820 -0.423 0.000 1.975 210 A HA 0.303 4.623 4.320 0.001 0.000 0.215 210 A C 0.801 178.202 177.584 -0.304 0.000 1.170 210 A CA 1.067 52.646 52.037 -0.764 0.000 0.656 210 A CB 0.225 18.165 19.000 -1.768 0.000 0.821 210 A HN 0.743 nan 8.150 nan 0.000 0.449 211 G N -2.321 106.355 108.800 -0.206 0.000 2.684 211 G HA2 0.502 4.463 3.960 0.001 0.000 0.290 211 G HA3 0.502 4.463 3.960 0.001 0.000 0.290 211 G C -1.713 173.255 174.900 0.113 0.000 1.425 211 G CA -0.298 44.795 45.100 -0.011 0.000 0.822 211 G HN 0.289 nan 8.290 nan 0.000 0.482 212 V N 0.529 120.558 119.914 0.191 0.000 2.487 212 V HA 0.350 4.470 4.120 0.001 0.000 0.298 212 V C 0.270 176.449 176.094 0.141 0.000 1.028 212 V CA -0.718 61.665 62.300 0.139 0.000 0.860 212 V CB 1.706 33.559 31.823 0.050 0.000 0.991 212 V HN 0.625 nan 8.190 nan 0.000 0.427 213 V N 4.278 124.225 119.914 0.055 0.000 2.452 213 V HA 0.016 4.137 4.120 0.001 0.000 0.286 213 V C 1.269 177.307 176.094 -0.094 0.000 0.995 213 V CA 1.184 63.338 62.300 -0.243 0.000 1.116 213 V CB 0.532 32.245 31.823 -0.184 0.000 0.954 213 V HN 1.077 nan 8.190 nan 0.000 0.473 214 S N 5.200 120.827 115.700 -0.122 0.000 2.433 214 S HA 0.077 4.547 4.470 0.001 0.000 0.216 214 S C 0.444 175.075 174.600 0.050 0.000 1.031 214 S CA -0.305 57.935 58.200 0.066 0.000 0.931 214 S CB 0.184 63.413 63.200 0.048 0.000 0.875 214 S HN 0.805 nan 8.310 nan 0.000 0.553 215 W N 2.340 123.516 121.300 -0.207 0.000 2.308 215 W HA 0.484 5.144 4.660 0.001 0.000 0.311 215 W C 0.633 177.049 176.519 -0.172 0.000 1.088 215 W CA -0.451 56.783 57.345 -0.185 0.000 1.309 215 W CB 1.108 30.489 29.460 -0.131 0.000 1.229 215 W HN 0.458 nan 8.180 nan 0.000 0.427 216 G N 3.433 111.835 108.800 -0.663 0.000 2.641 216 G HA2 -0.118 3.842 3.960 0.001 0.000 0.211 216 G HA3 -0.118 3.842 3.960 0.001 0.000 0.211 216 G C 0.512 174.996 174.900 -0.693 0.000 1.190 216 G CA -0.005 44.752 45.100 -0.572 0.000 0.842 216 G HN 0.463 nan 8.290 nan 0.000 0.585 220 c N 0.532 119.069 118.600 -0.105 0.000 4.389 220 c HA -0.094 4.477 4.570 0.001 0.000 0.293 220 c C 0.452 174.530 174.090 -0.020 0.000 1.709 220 c CA 1.967 58.259 56.329 -0.062 0.000 2.050 220 c CB -2.189 40.283 42.510 -0.064 0.000 1.899 220 c HN 0.936 nan 8.230 nan 0.000 0.706 221 Q N -1.452 118.358 119.800 0.016 0.000 2.616 221 Q HA 0.275 4.615 4.340 0.001 0.000 0.254 221 Q C -2.984 173.009 176.000 -0.012 0.000 0.975 221 Q CA -1.016 54.791 55.803 0.007 0.000 0.976 221 Q CB 1.435 30.185 28.738 0.021 0.000 1.594 221 Q HN 0.091 nan 8.270 nan 0.000 0.425 222 P HA 0.052 nan 4.420 nan 0.000 0.264 222 P C -0.775 176.484 177.300 -0.069 0.000 1.183 222 P CA 0.526 63.607 63.100 -0.032 0.000 0.763 222 P CB 0.343 32.029 31.700 -0.025 0.000 0.807 223 N N 1.346 120.002 118.700 -0.074 0.000 2.708 223 N HA -0.197 4.543 4.740 0.001 0.000 0.251 223 N C -0.501 174.836 175.510 -0.288 0.000 1.123 223 N CA 0.935 53.909 53.050 -0.127 0.000 0.739 223 N CB -0.839 37.578 38.487 -0.116 0.000 1.113 223 N HN 0.496 nan 8.380 nan 0.000 0.561 224 R N -0.935 119.423 120.500 -0.237 0.000 2.655 224 R HA 0.303 4.644 4.340 0.001 0.000 0.261 224 R C -2.616 173.709 176.300 0.042 0.000 1.624 224 R CA -1.264 54.608 56.100 -0.381 0.000 1.655 224 R CB 0.999 31.142 30.300 -0.262 0.000 1.356 224 R HN 0.068 nan 8.270 nan 0.000 0.684 225 P HA 0.002 nan 4.420 nan 0.000 0.269 225 P C 0.666 178.164 177.300 0.330 0.000 1.217 225 P CA 0.103 63.338 63.100 0.225 0.000 0.783 225 P CB 0.669 32.502 31.700 0.222 0.000 0.898 226 G N 1.763 110.722 108.800 0.265 0.000 2.441 226 G HA2 0.348 4.309 3.960 0.001 0.000 0.243 226 G HA3 0.348 4.309 3.960 0.001 0.000 0.243 226 G C -0.576 174.480 174.900 0.260 0.000 1.281 226 G CA -0.176 45.055 45.100 0.218 0.000 0.854 226 G HN 0.328 nan 8.290 nan 0.000 0.560 227 I N 1.359 122.005 120.570 0.128 0.000 2.441 227 I HA 0.419 4.589 4.170 0.001 0.000 0.295 227 I C -0.766 175.320 176.117 -0.051 0.000 0.994 227 I CA -1.402 59.972 61.300 0.124 0.000 1.144 227 I CB 1.184 39.207 38.000 0.037 0.000 1.314 227 I HN 0.348 nan 8.210 nan 0.000 0.445 228 Y N 2.388 122.710 120.300 0.037 0.000 2.536 228 Y HA 0.444 4.994 4.550 0.001 0.000 0.347 228 Y C 0.697 176.604 175.900 0.013 0.000 1.000 228 Y CA -0.977 57.137 58.100 0.024 0.000 1.051 228 Y CB 1.527 39.985 38.460 -0.003 0.000 1.259 228 Y HN 0.396 nan 8.280 nan 0.000 0.468 229 T N 2.538 117.187 114.554 0.158 0.000 2.851 229 T HA 0.199 4.550 4.350 0.001 0.000 0.298 229 T C 0.121 174.914 174.700 0.155 0.000 0.977 229 T CA -0.590 61.578 62.100 0.112 0.000 1.126 229 T CB 0.152 69.049 68.868 0.049 0.000 0.916 229 T HN 0.397 nan 8.240 nan 0.000 0.529 230 R N 3.595 124.184 120.500 0.150 0.000 2.291 230 R HA 0.193 4.533 4.340 0.001 0.000 0.333 230 R C 1.066 177.504 176.300 0.230 0.000 1.082 230 R CA -0.259 55.935 56.100 0.156 0.000 0.948 230 R CB -0.097 30.278 30.300 0.125 0.000 1.009 230 R HN 0.526 nan 8.270 nan 0.000 0.460 231 V N 3.240 123.274 119.914 0.200 0.000 2.324 231 V HA -0.324 3.796 4.120 0.001 0.000 0.250 231 V C 2.405 178.639 176.094 0.233 0.000 1.060 231 V CA 2.483 64.921 62.300 0.230 0.000 1.042 231 V CB -0.765 31.152 31.823 0.157 0.000 0.650 231 V HN 0.961 nan 8.190 nan 0.000 0.450 232 T N -2.159 112.525 114.554 0.216 0.000 2.803 232 T HA -0.334 4.016 4.350 0.001 0.000 0.269 232 T C 1.813 176.569 174.700 0.092 0.000 1.052 232 T CA 1.984 64.177 62.100 0.155 0.000 1.136 232 T CB -0.695 68.264 68.868 0.152 0.000 0.864 232 T HN 0.509 nan 8.240 nan 0.000 0.467 233 Y N 1.207 121.461 120.300 -0.075 0.000 2.333 233 Y HA -0.016 4.535 4.550 0.001 0.000 0.290 233 Y C 1.088 176.686 175.900 -0.504 0.000 1.144 233 Y CA 0.781 58.688 58.100 -0.321 0.000 1.228 233 Y CB -0.151 38.020 38.460 -0.482 0.000 0.985 233 Y HN 0.292 nan 8.280 nan 0.000 0.542 234 Y N -1.043 119.412 120.300 0.258 0.000 2.607 234 Y HA 0.168 4.719 4.550 0.001 0.000 0.266 234 Y C 1.465 177.481 175.900 0.193 0.000 1.178 234 Y CA -0.426 57.829 58.100 0.258 0.000 1.226 234 Y CB -0.271 38.347 38.460 0.264 0.000 1.144 234 Y HN 0.023 nan 8.280 nan 0.000 0.528 235 L N -0.488 120.796 121.223 0.102 0.000 2.012 235 L HA -0.248 4.092 4.340 0.001 0.000 0.210 235 L C 1.789 178.512 176.870 -0.244 0.000 1.073 235 L CA 1.478 56.221 54.840 -0.163 0.000 0.748 235 L CB -0.271 41.691 42.059 -0.162 0.000 0.891 235 L HN 0.167 nan 8.230 nan 0.000 0.431 236 D N -0.820 119.572 120.400 -0.014 0.000 2.104 236 D HA -0.249 4.391 4.640 0.001 0.000 0.194 236 D C 1.679 178.075 176.300 0.159 0.000 0.994 236 D CA 1.239 55.283 54.000 0.074 0.000 0.830 236 D CB -0.297 40.549 40.800 0.076 0.000 0.959 236 D HN 0.417 nan 8.370 nan 0.000 0.452 237 W N 1.445 122.794 121.300 0.081 0.000 2.355 237 W HA -0.105 4.556 4.660 0.001 0.000 0.309 237 W C 2.137 178.754 176.519 0.164 0.000 1.206 237 W CA 1.210 58.643 57.345 0.148 0.000 1.284 237 W CB -0.443 29.199 29.460 0.303 0.000 1.145 237 W HN -0.112 nan 8.180 nan 0.000 0.502 238 I N -0.359 120.345 120.570 0.223 0.000 2.163 238 I HA -0.387 3.783 4.170 0.001 0.000 0.243 238 I C 2.152 178.175 176.117 -0.156 0.000 1.085 238 I CA 2.001 63.262 61.300 -0.065 0.000 1.347 238 I CB -1.033 36.978 38.000 0.018 0.000 1.044 238 I HN 0.068 nan 8.210 nan 0.000 0.408 239 H N -1.600 117.429 119.070 -0.068 0.000 2.543 239 H HA -0.205 4.352 4.556 0.001 0.000 0.286 239 H C 1.979 177.175 175.328 -0.220 0.000 1.037 239 H CA 0.701 56.673 56.048 -0.127 0.000 1.250 239 H CB -0.086 29.647 29.762 -0.049 0.000 1.373 239 H HN 0.386 nan 8.280 nan 0.000 0.580 240 H N -0.718 118.173 119.070 -0.298 0.000 2.495 240 H HA -0.093 4.464 4.556 0.001 0.000 0.287 240 H C 0.805 175.628 175.328 -0.842 0.000 1.033 240 H CA 1.281 56.990 56.048 -0.565 0.000 1.307 240 H CB 0.270 29.579 29.762 -0.755 0.000 1.401 240 H HN 0.360 nan 8.280 nan 0.000 0.555 241 Y N -1.835 118.169 120.300 -0.493 0.000 2.638 241 Y HA 0.254 4.805 4.550 0.001 0.000 0.275 241 Y C 0.529 175.878 175.900 -0.917 0.000 1.122 241 Y CA -0.073 57.618 58.100 -0.681 0.000 1.266 241 Y CB 0.647 38.606 38.460 -0.836 0.000 1.317 241 Y HN -0.138 nan 8.280 nan 0.000 0.501 242 V N 3.442 122.890 119.914 -0.778 0.000 2.407 242 V HA 0.287 4.407 4.120 0.001 0.000 0.278 242 V C -1.961 173.900 176.094 -0.389 0.000 1.037 242 V CA -2.007 59.760 62.300 -0.889 0.000 0.900 242 V CB 0.799 32.185 31.823 -0.727 0.000 0.983 242 V HN -0.003 nan 8.190 nan 0.000 0.459 243 P HA 0.000 nan 4.420 nan 0.000 0.216 243 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 243 P CB 0.000 31.709 31.700 0.015 0.000 0.726