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 3k1k_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHXKRHD FFKSAXPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHXVLLE FVTAAGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.583 176.600 -0.028 0.000 0.988 3 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 3 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 4 G N 2.162 110.952 108.800 -0.017 0.000 2.475 4 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 4 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 4 G C 1.168 176.139 174.900 0.117 0.000 1.125 4 G CA 1.634 46.750 45.100 0.028 0.000 0.755 4 G HN 0.640 nan 8.290 nan 0.000 0.565 5 E N 1.188 121.441 120.200 0.089 0.000 2.209 5 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 5 E C 2.200 178.896 176.600 0.160 0.000 0.993 5 E CA 1.327 57.813 56.400 0.145 0.000 0.819 5 E CB -0.153 29.568 29.700 0.035 0.000 0.745 5 E HN 0.801 nan 8.360 nan 0.000 0.477 6 E N 0.061 120.289 120.200 0.047 0.000 2.511 6 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 6 E C 1.781 178.336 176.600 -0.076 0.000 1.066 6 E CA 0.116 56.515 56.400 -0.002 0.000 0.871 6 E CB -0.095 29.584 29.700 -0.035 0.000 0.863 6 E HN 0.323 nan 8.360 nan 0.000 0.520 7 L N -0.251 120.874 121.223 -0.164 0.000 2.610 7 L HA 0.069 4.409 4.340 -0.000 0.000 0.232 7 L C 0.681 177.230 176.870 -0.535 0.000 1.149 7 L CA 0.581 55.142 54.840 -0.463 0.000 0.872 7 L CB 0.045 41.621 42.059 -0.804 0.000 0.992 7 L HN 0.113 nan 8.230 nan 0.000 0.447 8 F N -2.137 117.840 119.950 0.045 0.000 2.764 8 F HA 0.079 4.606 4.527 -0.000 0.000 0.310 8 F C 1.945 177.788 175.800 0.072 0.000 1.124 8 F CA -0.063 57.991 58.000 0.091 0.000 1.252 8 F CB 0.039 39.062 39.000 0.038 0.000 1.010 8 F HN -0.045 nan 8.300 nan 0.000 0.518 9 T N -2.747 111.891 114.554 0.141 0.000 3.118 9 T HA 0.371 4.720 4.350 -0.000 0.000 0.260 9 T C 1.029 175.776 174.700 0.077 0.000 1.139 9 T CA 0.628 62.780 62.100 0.087 0.000 1.085 9 T CB 0.051 68.942 68.868 0.039 0.000 0.934 9 T HN 0.217 nan 8.240 nan 0.000 0.518 10 G N 0.332 109.196 108.800 0.106 0.000 3.086 10 G HA2 0.551 4.510 3.960 -0.000 0.000 0.282 10 G HA3 0.551 4.510 3.960 -0.000 0.000 0.282 10 G C -1.272 173.722 174.900 0.157 0.000 1.343 10 G CA -0.763 44.400 45.100 0.104 0.000 0.895 10 G HN 0.171 nan 8.290 nan 0.000 0.557 11 V N 0.469 120.458 119.914 0.126 0.000 2.479 11 V HA 0.331 4.451 4.120 -0.000 0.000 0.281 11 V C 0.028 176.197 176.094 0.126 0.000 1.031 11 V CA -0.162 62.209 62.300 0.118 0.000 1.038 11 V CB 0.822 32.686 31.823 0.068 0.000 0.981 11 V HN 0.404 nan 8.190 nan 0.000 0.478 12 V N 7.832 127.850 119.914 0.173 0.000 2.459 12 V HA 0.385 4.504 4.120 -0.000 0.000 0.295 12 V C -2.329 173.811 176.094 0.077 0.000 1.029 12 V CA -2.158 60.269 62.300 0.212 0.000 0.874 12 V CB 1.916 34.032 31.823 0.487 0.000 0.985 12 V HN 0.714 nan 8.190 nan 0.000 0.438 13 P HA 0.347 nan 4.420 nan 0.000 0.271 13 P C -0.753 176.538 177.300 -0.016 0.000 1.216 13 P CA 0.171 63.266 63.100 -0.008 0.000 0.776 13 P CB 0.549 32.254 31.700 0.008 0.000 0.881 14 I N 2.514 123.040 120.570 -0.073 0.000 2.646 14 I HA 0.489 4.659 4.170 -0.000 0.000 0.299 14 I C -0.631 175.446 176.117 -0.066 0.000 1.036 14 I CA -1.008 60.258 61.300 -0.058 0.000 1.074 14 I CB 1.963 39.905 38.000 -0.097 0.000 1.258 14 I HN 0.101 nan 8.210 nan 0.000 0.430 15 L N 5.776 126.979 121.223 -0.033 0.000 2.410 15 L HA 0.633 4.973 4.340 -0.000 0.000 0.270 15 L C -0.971 175.909 176.870 0.016 0.000 0.983 15 L CA -0.465 54.358 54.840 -0.029 0.000 0.822 15 L CB 2.052 44.099 42.059 -0.019 0.000 1.285 15 L HN 0.280 nan 8.230 nan 0.000 0.409 16 V N 3.607 123.539 119.914 0.030 0.000 2.604 16 V HA 0.699 4.819 4.120 -0.000 0.000 0.305 16 V C -0.782 175.378 176.094 0.109 0.000 1.043 16 V CA -0.705 61.667 62.300 0.119 0.000 0.888 16 V CB 1.965 33.941 31.823 0.254 0.000 0.995 16 V HN 0.658 nan 8.190 nan 0.000 0.429 17 E N 4.078 124.356 120.200 0.130 0.000 2.263 17 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 17 E C -1.406 175.281 176.600 0.145 0.000 0.884 17 E CA -0.483 55.986 56.400 0.115 0.000 0.766 17 E CB 3.251 32.994 29.700 0.071 0.000 1.196 17 E HN 0.622 nan 8.360 nan 0.000 0.416 18 L N 2.086 123.405 121.223 0.159 0.000 2.386 18 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 18 L C -1.395 175.472 176.870 -0.005 0.000 0.993 18 L CA -0.626 54.292 54.840 0.131 0.000 0.819 18 L CB 1.768 44.008 42.059 0.301 0.000 1.294 18 L HN 0.240 nan 8.230 nan 0.000 0.414 19 D N 3.283 123.627 120.400 -0.092 0.000 2.391 19 D HA 0.707 5.347 4.640 -0.000 0.000 0.245 19 D C -0.358 175.722 176.300 -0.366 0.000 1.069 19 D CA 0.023 53.900 54.000 -0.206 0.000 0.831 19 D CB 2.204 42.934 40.800 -0.117 0.000 1.204 19 D HN 0.755 nan 8.370 nan 0.000 0.503 20 G N 0.400 108.773 108.800 -0.713 0.000 2.680 20 G HA2 0.544 4.504 3.960 -0.000 0.000 0.290 20 G HA3 0.544 4.504 3.960 -0.000 0.000 0.290 20 G C -1.592 172.952 174.900 -0.593 0.000 1.355 20 G CA -0.576 43.990 45.100 -0.888 0.000 0.903 20 G HN 0.317 nan 8.290 nan 0.000 0.474 21 D N -0.430 119.842 120.400 -0.213 0.000 2.591 21 D HA 0.382 5.022 4.640 -0.000 0.000 0.222 21 D C -1.319 175.074 176.300 0.155 0.000 1.360 21 D CA -0.246 53.776 54.000 0.038 0.000 0.967 21 D CB 1.665 42.472 40.800 0.011 0.000 1.456 21 D HN 0.274 nan 8.370 nan 0.000 0.588 22 V N 4.374 124.438 119.914 0.250 0.000 2.444 22 V HA 0.375 4.495 4.120 -0.000 0.000 0.294 22 V C 0.355 176.566 176.094 0.195 0.000 1.022 22 V CA -0.869 61.546 62.300 0.192 0.000 0.850 22 V CB 1.343 33.175 31.823 0.016 0.000 0.992 22 V HN 0.689 nan 8.190 nan 0.000 0.426 23 N N 4.062 122.913 118.700 0.251 0.000 2.701 23 N HA -0.235 4.505 4.740 -0.000 0.000 0.250 23 N C 1.207 176.910 175.510 0.322 0.000 1.046 23 N CA 1.855 55.055 53.050 0.251 0.000 0.733 23 N CB -0.944 37.668 38.487 0.209 0.000 0.973 23 N HN 1.441 nan 8.380 nan 0.000 0.541 24 G N -2.340 106.610 108.800 0.250 0.000 2.253 24 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 24 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 24 G C -0.207 174.791 174.900 0.163 0.000 0.998 24 G CA 0.368 45.571 45.100 0.171 0.000 0.621 24 G HN 0.672 nan 8.290 nan 0.000 0.524 25 H N 1.841 120.958 119.070 0.079 0.000 2.878 25 H HA 0.561 5.117 4.556 -0.000 0.000 0.290 25 H C 0.672 176.104 175.328 0.173 0.000 1.065 25 H CA 0.255 56.359 56.048 0.093 0.000 1.477 25 H CB 0.649 30.447 29.762 0.059 0.000 1.484 25 H HN 0.373 nan 8.280 nan 0.000 0.504 26 K N 3.550 124.090 120.400 0.233 0.000 2.110 26 K HA 0.520 4.840 4.320 -0.000 0.000 0.263 26 K C -0.725 176.039 176.600 0.272 0.000 0.975 26 K CA -0.706 55.683 56.287 0.170 0.000 0.895 26 K CB 1.482 34.010 32.500 0.046 0.000 1.060 26 K HN 0.519 nan 8.250 nan 0.000 0.448 27 F N -2.529 117.423 119.950 0.003 0.000 2.713 27 F HA 0.591 5.118 4.527 -0.000 0.000 0.311 27 F C -1.092 174.716 175.800 0.012 0.000 1.141 27 F CA -0.971 57.029 58.000 -0.001 0.000 0.939 27 F CB 1.442 40.422 39.000 -0.033 0.000 1.325 27 F HN 0.270 nan 8.300 nan 0.000 0.453 28 S N 0.649 116.437 115.700 0.146 0.000 2.548 28 S HA 0.876 5.346 4.470 -0.000 0.000 0.286 28 S C -1.558 173.174 174.600 0.220 0.000 1.098 28 S CA -0.707 57.541 58.200 0.080 0.000 0.930 28 S CB 2.237 65.468 63.200 0.051 0.000 1.070 28 S HN 0.656 nan 8.310 nan 0.000 0.480 29 V N 1.973 122.017 119.914 0.217 0.000 2.760 29 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 29 V C -0.731 175.477 176.094 0.189 0.000 1.077 29 V CA -0.594 61.873 62.300 0.278 0.000 0.910 29 V CB 2.341 34.416 31.823 0.419 0.000 1.008 29 V HN 0.851 nan 8.190 nan 0.000 0.424 30 S N 1.893 117.692 115.700 0.165 0.000 2.500 30 S HA 0.889 5.359 4.470 -0.000 0.000 0.301 30 S C 0.051 174.689 174.600 0.064 0.000 1.092 30 S CA -0.477 57.782 58.200 0.098 0.000 1.030 30 S CB 1.955 65.193 63.200 0.063 0.000 1.031 30 S HN 1.168 nan 8.310 nan 0.000 0.483 31 G N 1.271 110.069 108.800 -0.003 0.000 2.563 31 G HA2 0.733 4.693 3.960 -0.000 0.000 0.302 31 G HA3 0.733 4.693 3.960 -0.000 0.000 0.302 31 G C -1.571 173.173 174.900 -0.260 0.000 1.301 31 G CA -0.793 44.161 45.100 -0.243 0.000 0.965 31 G HN 0.690 nan 8.290 nan 0.000 0.480 32 E N 0.005 119.987 120.200 -0.363 0.000 2.383 32 E HA 0.794 5.144 4.350 -0.000 0.000 0.275 32 E C -0.189 176.229 176.600 -0.303 0.000 0.918 32 E CA -0.812 55.435 56.400 -0.254 0.000 0.764 32 E CB 2.206 31.806 29.700 -0.167 0.000 1.252 32 E HN 1.174 nan 8.360 nan 0.000 0.449 33 G N 1.359 110.019 108.800 -0.233 0.000 2.485 33 G HA2 0.377 4.337 3.960 -0.000 0.000 0.182 33 G HA3 0.377 4.337 3.960 -0.000 0.000 0.182 33 G C -1.598 173.186 174.900 -0.194 0.000 1.172 33 G CA -0.155 44.810 45.100 -0.225 0.000 0.996 33 G HN 0.830 nan 8.290 nan 0.000 0.496 34 E N -1.195 118.866 120.200 -0.231 0.000 2.392 34 E HA 0.604 4.954 4.350 -0.000 0.000 0.279 34 E C -0.678 175.681 176.600 -0.401 0.000 0.964 34 E CA -0.877 55.373 56.400 -0.251 0.000 0.777 34 E CB 1.815 31.427 29.700 -0.147 0.000 1.249 34 E HN 1.195 nan 8.360 nan 0.000 0.449 35 G N 0.515 108.949 108.800 -0.609 0.000 2.524 35 G HA2 0.498 4.458 3.960 -0.000 0.000 0.310 35 G HA3 0.498 4.458 3.960 -0.000 0.000 0.310 35 G C -1.555 173.185 174.900 -0.266 0.000 1.279 35 G CA -0.465 44.096 45.100 -0.899 0.000 0.974 35 G HN 0.427 nan 8.290 nan 0.000 0.484 36 D N 0.941 121.340 120.400 -0.002 0.000 2.346 36 D HA 0.439 5.079 4.640 -0.000 0.000 0.255 36 D C 1.034 177.485 176.300 0.252 0.000 1.276 36 D CA -0.155 53.970 54.000 0.209 0.000 0.941 36 D CB 1.361 42.303 40.800 0.237 0.000 1.199 36 D HN 0.384 nan 8.370 nan 0.000 0.537 37 A N 2.119 125.153 122.820 0.357 0.000 2.121 37 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 37 A C 1.952 179.580 177.584 0.073 0.000 1.154 37 A CA 1.283 53.462 52.037 0.238 0.000 0.679 37 A CB -0.242 18.877 19.000 0.199 0.000 0.795 37 A HN 0.523 nan 8.150 nan 0.000 0.458 38 T N -0.767 113.752 114.554 -0.057 0.000 2.699 38 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 38 T C 1.225 175.701 174.700 -0.374 0.000 1.036 38 T CA 2.049 63.954 62.100 -0.326 0.000 1.147 38 T CB -0.435 68.040 68.868 -0.655 0.000 0.862 38 T HN 0.681 nan 8.240 nan 0.000 0.446 39 Y N 0.177 120.550 120.300 0.121 0.000 2.457 39 Y HA 0.444 4.994 4.550 -0.000 0.000 0.263 39 Y C 1.830 177.831 175.900 0.168 0.000 1.164 39 Y CA -0.625 57.561 58.100 0.144 0.000 1.274 39 Y CB -0.354 38.199 38.460 0.155 0.000 1.097 39 Y HN 0.277 nan 8.280 nan 0.000 0.523 40 G N 1.286 110.215 108.800 0.214 0.000 2.249 40 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.273 40 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.273 40 G C 0.171 175.122 174.900 0.085 0.000 1.036 40 G CA 0.529 45.727 45.100 0.164 0.000 0.824 40 G HN 0.393 nan 8.290 nan 0.000 0.504 41 K N -0.409 120.004 120.400 0.022 0.000 2.182 41 K HA 0.797 5.116 4.320 -0.000 0.000 0.262 41 K C -0.227 176.202 176.600 -0.286 0.000 0.957 41 K CA -0.935 55.168 56.287 -0.306 0.000 0.842 41 K CB 0.768 33.134 32.500 -0.224 0.000 1.099 41 K HN 0.153 nan 8.250 nan 0.000 0.438 42 L N 2.663 123.654 121.223 -0.387 0.000 2.431 42 L HA 0.411 4.751 4.340 -0.000 0.000 0.266 42 L C -1.046 175.656 176.870 -0.281 0.000 0.978 42 L CA -0.700 53.954 54.840 -0.311 0.000 0.822 42 L CB 2.685 44.610 42.059 -0.223 0.000 1.310 42 L HN 0.682 nan 8.230 nan 0.000 0.409 43 T N 4.322 118.726 114.554 -0.250 0.000 2.864 43 T HA 0.679 5.029 4.350 -0.000 0.000 0.299 43 T C -0.612 173.952 174.700 -0.226 0.000 1.011 43 T CA -0.349 61.629 62.100 -0.204 0.000 0.975 43 T CB 0.956 69.718 68.868 -0.177 0.000 0.962 43 T HN 0.242 nan 8.240 nan 0.000 0.448 44 L N 2.598 123.680 121.223 -0.235 0.000 2.388 44 L HA 0.677 5.017 4.340 -0.000 0.000 0.264 44 L C -0.412 176.158 176.870 -0.501 0.000 0.998 44 L CA -1.045 53.543 54.840 -0.421 0.000 0.817 44 L CB 2.695 44.457 42.059 -0.495 0.000 1.338 44 L HN 0.381 nan 8.230 nan 0.000 0.414 45 K N 1.873 121.877 120.400 -0.661 0.000 2.426 45 K HA 0.660 4.980 4.320 -0.000 0.000 0.254 45 K C -1.751 174.415 176.600 -0.723 0.000 0.936 45 K CA -0.386 55.599 56.287 -0.504 0.000 0.801 45 K CB 1.345 33.685 32.500 -0.268 0.000 1.139 45 K HN 0.304 nan 8.250 nan 0.000 0.424 46 F N 3.941 123.764 119.950 -0.212 0.000 2.507 46 F HA 0.581 5.108 4.527 -0.000 0.000 0.327 46 F C -0.014 175.714 175.800 -0.120 0.000 1.068 46 F CA -0.916 56.947 58.000 -0.229 0.000 0.965 46 F CB 1.541 40.326 39.000 -0.359 0.000 1.192 46 F HN 0.222 nan 8.300 nan 0.000 0.476 47 I N 1.680 122.393 120.570 0.238 0.000 2.534 47 I HA 0.198 4.367 4.170 -0.000 0.000 0.288 47 I C -1.151 175.216 176.117 0.417 0.000 1.077 47 I CA -0.633 60.841 61.300 0.291 0.000 1.051 47 I CB 1.979 40.061 38.000 0.137 0.000 1.234 47 I HN 0.597 nan 8.210 nan 0.000 0.425 48 C N 5.353 124.977 119.300 0.540 0.000 2.492 48 C HA 0.171 4.631 4.460 -0.000 0.000 0.362 48 C C 1.818 176.953 174.990 0.243 0.000 1.207 48 C CA -0.074 59.175 59.018 0.385 0.000 1.626 48 C CB -0.990 26.933 27.740 0.306 0.000 2.239 48 C HN 0.937 nan 8.230 nan 0.000 0.547 49 T N 0.860 115.532 114.554 0.197 0.000 3.148 49 T HA -0.028 4.322 4.350 -0.000 0.000 0.253 49 T C 1.178 175.946 174.700 0.113 0.000 1.134 49 T CA 1.225 63.405 62.100 0.134 0.000 1.051 49 T CB -0.132 68.800 68.868 0.107 0.000 0.959 49 T HN 0.724 nan 8.240 nan 0.000 0.525 50 T N -0.137 114.496 114.554 0.131 0.000 3.182 50 T HA 0.584 4.934 4.350 -0.000 0.000 0.277 50 T C 0.890 175.649 174.700 0.098 0.000 1.013 50 T CA 0.559 62.725 62.100 0.110 0.000 0.900 50 T CB -0.662 68.285 68.868 0.132 0.000 1.098 50 T HN 0.812 nan 8.240 nan 0.000 0.543 51 G N 1.777 110.636 108.800 0.098 0.000 2.545 51 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.211 51 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.211 51 G C -0.697 174.249 174.900 0.076 0.000 1.167 51 G CA -0.321 44.825 45.100 0.077 0.000 1.151 51 G HN 0.565 nan 8.290 nan 0.000 0.581 52 K N 0.354 120.776 120.400 0.036 0.000 2.174 52 K HA 0.596 4.915 4.320 -0.000 0.000 0.275 52 K C -0.176 176.377 176.600 -0.080 0.000 1.015 52 K CA -0.739 55.548 56.287 -0.001 0.000 0.933 52 K CB 1.095 33.578 32.500 -0.029 0.000 1.025 52 K HN 0.549 nan 8.250 nan 0.000 0.463 53 L N 7.090 128.207 121.223 -0.177 0.000 2.410 53 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 53 L C -1.949 174.706 176.870 -0.359 0.000 1.144 53 L CA -1.373 53.207 54.840 -0.434 0.000 0.863 53 L CB 1.036 42.588 42.059 -0.845 0.000 1.140 53 L HN 0.654 nan 8.230 nan 0.000 0.463 54 P HA -0.058 nan 4.420 nan 0.000 0.223 54 P C -0.430 176.646 177.300 -0.372 0.000 1.151 54 P CA 0.862 63.743 63.100 -0.365 0.000 0.787 54 P CB -0.020 31.406 31.700 -0.457 0.000 0.788 55 V N -6.937 112.627 119.914 -0.583 0.000 3.126 55 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 55 V C -3.040 172.684 176.094 -0.616 0.000 1.138 55 V CA -3.331 58.566 62.300 -0.670 0.000 1.034 55 V CB 1.345 32.808 31.823 -0.600 0.000 1.075 55 V HN -0.357 nan 8.190 nan 0.000 0.442 56 P HA 0.192 nan 4.420 nan 0.000 0.271 56 P C -0.048 177.187 177.300 -0.108 0.000 1.220 56 P CA 0.221 63.149 63.100 -0.287 0.000 0.768 56 P CB 0.335 31.885 31.700 -0.250 0.000 0.848 57 W N 4.696 126.041 121.300 0.074 0.000 2.290 57 W HA -0.191 4.469 4.660 -0.000 0.000 0.311 57 W C -0.640 175.959 176.519 0.134 0.000 1.238 57 W CA 1.503 58.939 57.345 0.151 0.000 1.255 57 W CB -2.416 27.227 29.460 0.306 0.000 1.145 57 W HN 0.534 nan 8.180 nan 0.000 0.506 58 P HA -0.157 nan 4.420 nan 0.000 0.220 58 P C 1.562 179.111 177.300 0.415 0.000 1.148 58 P CA 2.539 65.881 63.100 0.403 0.000 0.803 58 P CB -0.577 31.366 31.700 0.404 0.000 0.782 59 T N -3.406 111.246 114.554 0.164 0.000 3.007 59 T HA -0.043 4.307 4.350 -0.000 0.000 0.270 59 T C 1.427 176.366 174.700 0.398 0.000 1.107 59 T CA 0.876 63.131 62.100 0.257 0.000 1.118 59 T CB -0.983 67.933 68.868 0.080 0.000 0.889 59 T HN 0.091 nan 8.240 nan 0.000 0.506 60 L N 0.263 121.574 121.223 0.146 0.000 2.640 60 L HA 0.290 4.630 4.340 -0.000 0.000 0.230 60 L C 2.299 178.958 176.870 -0.352 0.000 1.123 60 L CA -0.197 54.513 54.840 -0.217 0.000 0.900 60 L CB 0.082 41.811 42.059 -0.550 0.000 1.146 60 L HN 0.112 nan 8.230 nan 0.000 0.484 61 V N 0.408 120.313 119.914 -0.015 0.000 2.261 61 V HA -0.290 3.829 4.120 -0.000 0.000 0.246 61 V C 2.752 178.827 176.094 -0.032 0.000 1.047 61 V CA 2.703 64.949 62.300 -0.089 0.000 1.015 61 V CB -0.738 30.824 31.823 -0.435 0.000 0.642 61 V HN 0.671 nan 8.190 nan 0.000 0.446 62 T N -2.705 111.910 114.554 0.102 0.000 2.759 62 T HA -0.235 4.114 4.350 -0.000 0.000 0.269 62 T C 1.763 176.562 174.700 0.165 0.000 1.042 62 T CA 2.104 64.316 62.100 0.188 0.000 1.140 62 T CB -0.786 68.311 68.868 0.381 0.000 0.864 62 T HN 0.473 nan 8.240 nan 0.000 0.455 63 T N 1.578 116.168 114.554 0.061 0.000 2.737 63 T HA 0.147 4.497 4.350 -0.000 0.000 0.265 63 T C 0.643 175.377 174.700 0.056 0.000 1.038 63 T CA 0.540 62.641 62.100 0.001 0.000 1.144 63 T CB -0.495 68.276 68.868 -0.161 0.000 0.866 63 T HN 0.281 nan 8.240 nan 0.000 0.434 69 Q N 0.361 120.128 119.800 -0.054 0.000 2.541 69 Q HA -0.065 4.275 4.340 -0.000 0.000 0.215 69 Q C 2.071 177.776 176.000 -0.492 0.000 0.977 69 Q CA 1.691 57.224 55.803 -0.449 0.000 0.934 69 Q CB -0.065 28.050 28.738 -1.038 0.000 0.988 69 Q HN 1.119 nan 8.270 nan 0.000 0.521 70 C N -1.512 117.644 119.300 -0.240 0.000 2.422 70 C HA -0.015 4.444 4.460 -0.000 0.000 0.286 70 C C 1.558 176.092 174.990 -0.759 0.000 1.412 70 C CA -0.253 58.500 59.018 -0.442 0.000 1.786 70 C CB -1.314 26.121 27.740 -0.508 0.000 1.835 70 C HN 0.266 nan 8.230 nan 0.000 0.533 71 F N 1.968 121.775 119.950 -0.239 0.000 2.732 71 F HA 0.226 4.753 4.527 -0.000 0.000 0.303 71 F C 1.483 177.230 175.800 -0.088 0.000 1.110 71 F CA -0.069 57.843 58.000 -0.147 0.000 1.355 71 F CB -0.508 38.474 39.000 -0.030 0.000 1.081 71 F HN 0.013 nan 8.300 nan 0.000 0.565 72 S N 0.996 116.708 115.700 0.020 0.000 2.549 72 S HA 0.060 4.530 4.470 -0.000 0.000 0.286 72 S C 0.575 175.239 174.600 0.106 0.000 1.314 72 S CA -0.531 57.695 58.200 0.044 0.000 1.062 72 S CB 0.394 63.614 63.200 0.033 0.000 0.865 72 S HN 0.283 nan 8.310 nan 0.000 0.498 73 R N 2.613 123.149 120.500 0.061 0.000 2.291 73 R HA 0.115 4.455 4.340 -0.000 0.000 0.333 73 R C -1.421 174.874 176.300 -0.008 0.000 1.082 73 R CA -0.064 56.071 56.100 0.058 0.000 0.948 73 R CB -0.036 30.293 30.300 0.048 0.000 1.009 73 R HN 0.533 nan 8.270 nan 0.000 0.460 74 Y N 6.375 126.648 120.300 -0.045 0.000 2.350 74 Y HA 0.277 4.827 4.550 -0.000 0.000 0.340 74 Y C -1.698 174.143 175.900 -0.098 0.000 1.006 74 Y CA -2.281 55.773 58.100 -0.077 0.000 1.166 74 Y CB 1.144 39.565 38.460 -0.066 0.000 1.168 74 Y HN 0.600 nan 8.280 nan 0.000 0.502 75 P HA 0.036 nan 4.420 nan 0.000 0.272 75 P C 0.304 177.550 177.300 -0.091 0.000 1.223 75 P CA -0.101 62.944 63.100 -0.092 0.000 0.784 75 P CB 0.949 32.546 31.700 -0.172 0.000 0.923 76 D N -0.060 120.342 120.400 0.003 0.000 2.248 76 D HA -0.206 4.434 4.640 -0.000 0.000 0.189 76 D C 1.080 177.402 176.300 0.036 0.000 1.011 76 D CA 1.739 55.761 54.000 0.037 0.000 0.868 76 D CB -0.795 40.051 40.800 0.078 0.000 0.931 76 D HN 0.642 nan 8.370 nan 0.000 0.449 80 R N 1.586 122.003 120.500 -0.140 0.000 2.339 80 R HA 0.060 4.400 4.340 -0.000 0.000 0.199 80 R C 0.461 176.513 176.300 -0.413 0.000 1.018 80 R CA 1.147 57.085 56.100 -0.270 0.000 1.036 80 R CB -0.182 29.931 30.300 -0.312 0.000 0.899 80 R HN 0.197 nan 8.270 nan 0.000 0.473 81 H N -0.406 118.578 119.070 -0.143 0.000 2.652 81 H HA 0.084 4.640 4.556 -0.000 0.000 0.274 81 H C -0.373 174.794 175.328 -0.268 0.000 1.021 81 H CA -0.272 55.686 56.048 -0.150 0.000 1.187 81 H CB 0.493 30.128 29.762 -0.211 0.000 1.505 81 H HN 0.188 nan 8.280 nan 0.000 0.530 82 D N 1.183 121.273 120.400 -0.517 0.000 2.508 82 D HA -0.067 4.573 4.640 -0.000 0.000 0.224 82 D C 1.141 177.248 176.300 -0.322 0.000 1.171 82 D CA -0.403 53.097 54.000 -0.834 0.000 1.006 82 D CB -0.583 39.595 40.800 -1.036 0.000 1.073 82 D HN 0.107 nan 8.370 nan 0.000 0.513 83 F N 2.827 122.561 119.950 -0.359 0.000 2.120 83 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 83 F C 1.244 176.839 175.800 -0.342 0.000 1.095 83 F CA 1.536 59.308 58.000 -0.381 0.000 1.249 83 F CB -0.251 38.427 39.000 -0.537 0.000 0.995 83 F HN 0.208 nan 8.300 nan 0.000 0.480 84 F N 0.965 120.829 119.950 -0.142 0.000 2.095 84 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 84 F C 2.421 178.122 175.800 -0.166 0.000 1.104 84 F CA 1.943 59.840 58.000 -0.173 0.000 1.232 84 F CB -0.991 37.984 39.000 -0.041 0.000 0.987 84 F HN -0.132 nan 8.300 nan 0.000 0.475 85 K N 0.057 120.418 120.400 -0.065 0.000 2.103 85 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 85 K C 2.225 178.810 176.600 -0.024 0.000 1.052 85 K CA 1.404 57.660 56.287 -0.053 0.000 0.945 85 K CB -0.406 32.006 32.500 -0.146 0.000 0.722 85 K HN 0.300 nan 8.250 nan 0.000 0.443 86 S N 0.643 116.241 115.700 -0.169 0.000 2.507 86 S HA 0.017 4.487 4.470 -0.000 0.000 0.235 86 S C 0.938 175.423 174.600 -0.192 0.000 0.988 86 S CA 0.237 58.336 58.200 -0.169 0.000 0.944 86 S CB -0.143 62.937 63.200 -0.200 0.000 0.762 86 S HN 0.232 nan 8.310 nan 0.000 0.526 90 E N 1.151 121.389 120.200 0.064 0.000 2.153 90 E HA 0.292 4.642 4.350 -0.000 0.000 0.194 90 E C 1.128 177.758 176.600 0.050 0.000 0.988 90 E CA 1.188 57.620 56.400 0.052 0.000 0.811 90 E CB -0.237 29.485 29.700 0.036 0.000 0.746 90 E HN 0.490 nan 8.360 nan 0.000 0.466 91 G N 0.295 109.127 108.800 0.053 0.000 2.610 91 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.304 91 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.304 91 G C -1.032 173.912 174.900 0.074 0.000 1.309 91 G CA -0.402 44.688 45.100 -0.017 0.000 0.906 91 G HN 0.250 nan 8.290 nan 0.000 0.521 92 Y N -3.364 117.004 120.300 0.113 0.000 2.615 92 Y HA 0.778 5.328 4.550 -0.000 0.000 0.341 92 Y C -0.190 175.805 175.900 0.159 0.000 1.089 92 Y CA -1.577 56.620 58.100 0.161 0.000 1.049 92 Y CB 1.036 39.653 38.460 0.262 0.000 1.296 92 Y HN 0.760 nan 8.280 nan 0.000 0.470 93 V N 2.386 122.541 119.914 0.401 0.000 2.439 93 V HA 0.380 4.500 4.120 -0.000 0.000 0.282 93 V C -0.543 175.779 176.094 0.380 0.000 1.039 93 V CA -0.527 61.950 62.300 0.295 0.000 0.913 93 V CB 1.266 33.203 31.823 0.189 0.000 0.983 93 V HN 0.828 nan 8.190 nan 0.000 0.460 94 Q N 3.869 123.876 119.800 0.345 0.000 2.333 94 Q HA 0.505 4.845 4.340 -0.000 0.000 0.268 94 Q C -0.967 175.158 176.000 0.209 0.000 1.007 94 Q CA -0.497 55.497 55.803 0.317 0.000 0.810 94 Q CB 1.560 30.544 28.738 0.411 0.000 1.264 94 Q HN 0.815 nan 8.270 nan 0.000 0.452 95 E N 3.485 123.784 120.200 0.166 0.000 2.238 95 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 95 E C -1.033 175.639 176.600 0.119 0.000 0.887 95 E CA -0.909 55.566 56.400 0.125 0.000 0.769 95 E CB 2.322 32.079 29.700 0.095 0.000 1.187 95 E HN 0.439 nan 8.360 nan 0.000 0.416 96 R N 0.809 121.369 120.500 0.100 0.000 2.698 96 R HA 0.439 4.779 4.340 -0.000 0.000 0.275 96 R C -1.103 175.228 176.300 0.052 0.000 1.001 96 R CA -0.805 55.342 56.100 0.079 0.000 0.896 96 R CB 2.461 32.801 30.300 0.066 0.000 1.218 96 R HN 0.393 nan 8.270 nan 0.000 0.462 97 T N 2.942 117.527 114.554 0.050 0.000 2.767 97 T HA 0.477 4.827 4.350 -0.000 0.000 0.284 97 T C 0.072 174.753 174.700 -0.031 0.000 0.973 97 T CA -0.361 61.756 62.100 0.028 0.000 0.996 97 T CB 0.601 69.464 68.868 -0.010 0.000 0.927 97 T HN 0.294 nan 8.240 nan 0.000 0.456 98 I N 3.692 124.182 120.570 -0.133 0.000 2.382 98 I HA 0.273 4.442 4.170 -0.000 0.000 0.285 98 I C 0.275 176.178 176.117 -0.357 0.000 1.007 98 I CA -0.639 60.399 61.300 -0.437 0.000 1.142 98 I CB 1.274 38.914 38.000 -0.599 0.000 1.289 98 I HN 0.591 nan 8.210 nan 0.000 0.453 99 S N 5.760 121.280 115.700 -0.300 0.000 2.422 99 S HA 0.573 5.043 4.470 -0.000 0.000 0.308 99 S C -0.603 173.823 174.600 -0.291 0.000 1.097 99 S CA -0.655 57.428 58.200 -0.195 0.000 1.099 99 S CB 0.410 63.590 63.200 -0.033 0.000 0.976 99 S HN 0.276 nan 8.310 nan 0.000 0.471 100 F N 1.973 121.850 119.950 -0.120 0.000 2.420 100 F HA 0.416 4.943 4.527 -0.000 0.000 0.352 100 F C 0.851 176.612 175.800 -0.065 0.000 1.108 100 F CA -0.812 57.147 58.000 -0.069 0.000 1.162 100 F CB 0.817 39.789 39.000 -0.046 0.000 1.118 100 F HN 0.452 nan 8.300 nan 0.000 0.510 101 K N 3.202 123.668 120.400 0.110 0.000 2.484 101 K HA -0.030 4.290 4.320 -0.000 0.000 0.280 101 K C 0.217 176.848 176.600 0.052 0.000 1.013 101 K CA 0.459 56.779 56.287 0.055 0.000 1.029 101 K CB -0.105 32.421 32.500 0.043 0.000 0.902 101 K HN 0.624 nan 8.250 nan 0.000 0.481 102 D N 1.756 122.165 120.400 0.016 0.000 2.911 102 D HA -0.226 4.414 4.640 -0.000 0.000 0.227 102 D C -0.372 175.921 176.300 -0.011 0.000 1.164 102 D CA 1.525 55.525 54.000 0.001 0.000 0.782 102 D CB -0.507 40.299 40.800 0.010 0.000 1.094 102 D HN 0.732 nan 8.370 nan 0.000 0.425 103 D N -2.294 118.088 120.400 -0.029 0.000 3.309 103 D HA 0.497 5.137 4.640 -0.000 0.000 0.335 103 D C 0.688 176.824 176.300 -0.273 0.000 1.393 103 D CA 0.282 54.224 54.000 -0.097 0.000 0.963 103 D CB 0.293 41.080 40.800 -0.021 0.000 1.431 103 D HN 0.010 nan 8.370 nan 0.000 0.583 104 G N -0.344 108.026 108.800 -0.717 0.000 2.516 104 G HA2 0.432 4.392 3.960 -0.000 0.000 0.276 104 G HA3 0.432 4.392 3.960 -0.000 0.000 0.276 104 G C -0.212 174.229 174.900 -0.764 0.000 1.390 104 G CA -0.241 44.085 45.100 -1.291 0.000 1.050 104 G HN 0.617 nan 8.290 nan 0.000 0.519 105 N N -2.101 116.248 118.700 -0.586 0.000 2.284 105 N HA 0.306 5.046 4.740 -0.000 0.000 0.289 105 N C -1.974 173.726 175.510 0.317 0.000 1.179 105 N CA -0.659 52.371 53.050 -0.033 0.000 0.774 105 N CB 1.818 40.275 38.487 -0.050 0.000 1.548 105 N HN 0.290 nan 8.380 nan 0.000 0.473 106 Y N 0.266 120.757 120.300 0.319 0.000 2.387 106 Y HA 0.448 4.997 4.550 -0.000 0.000 0.336 106 Y C 0.276 176.232 175.900 0.092 0.000 1.067 106 Y CA -0.788 57.461 58.100 0.249 0.000 1.114 106 Y CB 1.491 40.099 38.460 0.247 0.000 1.208 106 Y HN 0.275 nan 8.280 nan 0.000 0.458 107 K N 1.682 122.225 120.400 0.238 0.000 2.345 107 K HA 0.638 4.958 4.320 -0.000 0.000 0.255 107 K C -0.624 176.030 176.600 0.091 0.000 0.934 107 K CA -0.791 55.570 56.287 0.122 0.000 0.801 107 K CB 2.186 34.734 32.500 0.080 0.000 1.137 107 K HN 0.753 nan 8.250 nan 0.000 0.424 108 T N -0.266 114.333 114.554 0.075 0.000 2.903 108 T HA 0.573 4.923 4.350 -0.000 0.000 0.299 108 T C -0.840 173.901 174.700 0.068 0.000 1.093 108 T CA -1.019 61.115 62.100 0.056 0.000 1.002 108 T CB 2.123 71.027 68.868 0.060 0.000 1.127 108 T HN 0.617 nan 8.240 nan 0.000 0.488 109 R N 0.831 121.369 120.500 0.063 0.000 2.548 109 R HA 0.716 5.056 4.340 -0.000 0.000 0.280 109 R C -1.818 174.533 176.300 0.085 0.000 1.061 109 R CA -0.591 55.556 56.100 0.078 0.000 0.915 109 R CB 1.768 32.104 30.300 0.060 0.000 1.210 109 R HN 1.110 nan 8.270 nan 0.000 0.442 110 A N 3.301 126.190 122.820 0.114 0.000 2.539 110 A HA 0.532 4.852 4.320 -0.000 0.000 0.296 110 A C -1.457 176.195 177.584 0.113 0.000 1.073 110 A CA -0.748 51.357 52.037 0.114 0.000 0.700 110 A CB 1.989 21.076 19.000 0.146 0.000 1.296 110 A HN 0.737 nan 8.150 nan 0.000 0.405 111 E N 0.409 120.652 120.200 0.071 0.000 2.187 111 E HA 0.553 4.903 4.350 -0.000 0.000 0.268 111 E C -1.422 175.152 176.600 -0.044 0.000 0.896 111 E CA -0.703 55.713 56.400 0.027 0.000 0.766 111 E CB 2.341 32.056 29.700 0.025 0.000 1.142 111 E HN 0.360 nan 8.360 nan 0.000 0.408 112 V N 4.214 124.008 119.914 -0.200 0.000 2.407 112 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 112 V C -0.447 175.437 176.094 -0.349 0.000 1.018 112 V CA -0.596 61.510 62.300 -0.323 0.000 0.842 112 V CB 1.065 32.519 31.823 -0.614 0.000 0.996 112 V HN 0.694 nan 8.190 nan 0.000 0.426 113 K N 3.247 123.528 120.400 -0.200 0.000 2.607 113 K HA 0.599 4.919 4.320 -0.000 0.000 0.287 113 K C -1.432 175.105 176.600 -0.106 0.000 0.996 113 K CA -0.958 55.267 56.287 -0.103 0.000 0.876 113 K CB 1.228 33.712 32.500 -0.028 0.000 1.496 113 K HN 0.176 nan 8.250 nan 0.000 0.415 114 F N 1.533 121.462 119.950 -0.035 0.000 2.471 114 F HA 0.206 4.732 4.527 -0.000 0.000 0.353 114 F C 0.124 175.911 175.800 -0.021 0.000 1.113 114 F CA 0.499 58.480 58.000 -0.030 0.000 1.262 114 F CB 1.099 40.063 39.000 -0.060 0.000 1.146 114 F HN 0.426 nan 8.300 nan 0.000 0.578 115 E N 2.165 122.455 120.200 0.149 0.000 2.267 115 E HA 0.429 4.779 4.350 -0.000 0.000 0.248 115 E C 0.517 177.182 176.600 0.108 0.000 0.899 115 E CA -0.231 56.227 56.400 0.097 0.000 0.764 115 E CB 1.320 31.047 29.700 0.045 0.000 1.227 115 E HN 0.838 nan 8.360 nan 0.000 0.421 116 G N 4.142 113.000 108.800 0.097 0.000 2.591 116 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.298 116 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.298 116 G C 0.537 175.515 174.900 0.130 0.000 1.195 116 G CA 0.562 45.708 45.100 0.075 0.000 0.989 116 G HN 0.716 nan 8.290 nan 0.000 0.551 117 D N 0.865 121.333 120.400 0.113 0.000 2.325 117 D HA 0.283 4.923 4.640 -0.000 0.000 0.225 117 D C 1.024 177.470 176.300 0.243 0.000 1.096 117 D CA 1.284 55.372 54.000 0.148 0.000 0.844 117 D CB -0.081 40.757 40.800 0.062 0.000 0.925 117 D HN 0.833 nan 8.370 nan 0.000 0.513 118 T N -0.566 114.113 114.554 0.208 0.000 2.856 118 T HA 0.371 4.721 4.350 -0.000 0.000 0.283 118 T C -0.509 174.115 174.700 -0.126 0.000 1.008 118 T CA -1.080 61.067 62.100 0.078 0.000 0.997 118 T CB 1.438 70.323 68.868 0.028 0.000 0.992 118 T HN 0.030 nan 8.240 nan 0.000 0.454 119 L N 5.661 126.705 121.223 -0.299 0.000 2.313 119 L HA 0.568 4.908 4.340 -0.000 0.000 0.282 119 L C -1.001 175.773 176.870 -0.160 0.000 1.092 119 L CA -0.186 54.363 54.840 -0.486 0.000 0.831 119 L CB 0.645 42.513 42.059 -0.319 0.000 1.159 119 L HN 0.610 nan 8.230 nan 0.000 0.442 120 V N 5.357 125.182 119.914 -0.149 0.000 2.555 120 V HA 0.403 4.523 4.120 -0.000 0.000 0.302 120 V C -0.210 175.869 176.094 -0.025 0.000 1.038 120 V CA -0.864 61.406 62.300 -0.049 0.000 0.887 120 V CB 2.032 33.837 31.823 -0.030 0.000 0.991 120 V HN 0.799 nan 8.190 nan 0.000 0.434 121 N N 3.955 122.677 118.700 0.036 0.000 2.524 121 N HA 0.425 5.165 4.740 -0.000 0.000 0.261 121 N C -0.763 174.805 175.510 0.096 0.000 0.998 121 N CA -0.516 52.578 53.050 0.074 0.000 0.915 121 N CB 1.105 39.680 38.487 0.147 0.000 1.187 121 N HN 0.598 nan 8.380 nan 0.000 0.507 122 R N 3.348 123.892 120.500 0.073 0.000 2.343 122 R HA 0.562 4.901 4.340 -0.000 0.000 0.320 122 R C -0.569 175.781 176.300 0.082 0.000 0.956 122 R CA -0.621 55.524 56.100 0.074 0.000 0.836 122 R CB 1.203 31.531 30.300 0.046 0.000 1.151 122 R HN 0.499 nan 8.270 nan 0.000 0.450 123 I N 1.227 121.851 120.570 0.091 0.000 2.646 123 I HA 0.317 4.487 4.170 -0.000 0.000 0.299 123 I C -0.247 175.887 176.117 0.028 0.000 1.036 123 I CA -0.669 60.677 61.300 0.077 0.000 1.074 123 I CB 2.377 40.442 38.000 0.107 0.000 1.258 123 I HN 0.388 nan 8.210 nan 0.000 0.430 124 E N 5.177 125.384 120.200 0.012 0.000 2.187 124 E HA 0.639 4.989 4.350 -0.000 0.000 0.268 124 E C -1.403 175.172 176.600 -0.042 0.000 0.896 124 E CA -0.742 55.642 56.400 -0.028 0.000 0.766 124 E CB 2.977 32.669 29.700 -0.013 0.000 1.142 124 E HN 0.397 nan 8.360 nan 0.000 0.408 125 L N 2.912 124.072 121.223 -0.104 0.000 2.386 125 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 125 L C -1.445 175.367 176.870 -0.096 0.000 0.993 125 L CA -0.788 53.982 54.840 -0.117 0.000 0.819 125 L CB 1.314 43.239 42.059 -0.224 0.000 1.294 125 L HN 0.288 nan 8.230 nan 0.000 0.414 126 K N 3.241 123.636 120.400 -0.008 0.000 2.463 126 K HA 0.733 5.053 4.320 -0.000 0.000 0.255 126 K C -0.839 175.873 176.600 0.188 0.000 0.942 126 K CA -0.296 56.027 56.287 0.059 0.000 0.814 126 K CB 1.986 34.523 32.500 0.062 0.000 1.122 126 K HN 0.660 nan 8.250 nan 0.000 0.425 127 G N 4.802 113.767 108.800 0.276 0.000 2.415 127 G HA2 0.691 4.651 3.960 -0.000 0.000 0.327 127 G HA3 0.691 4.651 3.960 -0.000 0.000 0.327 127 G C -0.767 174.409 174.900 0.460 0.000 1.182 127 G CA -0.800 44.650 45.100 0.584 0.000 0.924 127 G HN 0.741 nan 8.290 nan 0.000 0.470 128 I N -1.227 119.554 120.570 0.352 0.000 3.074 128 I HA 0.670 4.840 4.170 -0.000 0.000 0.310 128 I C -0.706 175.356 176.117 -0.091 0.000 1.153 128 I CA -0.903 60.495 61.300 0.163 0.000 0.993 128 I CB 2.698 40.744 38.000 0.077 0.000 1.237 128 I HN 0.475 nan 8.210 nan 0.000 0.443 129 D N 1.373 121.748 120.400 -0.042 0.000 3.068 129 D HA -0.184 4.456 4.640 -0.000 0.000 0.218 129 D C -0.750 175.410 176.300 -0.233 0.000 1.145 129 D CA 1.074 54.990 54.000 -0.138 0.000 0.896 129 D CB -1.433 39.256 40.800 -0.186 0.000 1.105 129 D HN 0.492 nan 8.370 nan 0.000 0.423 130 F N 1.177 121.113 119.950 -0.023 0.000 2.438 130 F HA 0.210 4.737 4.527 -0.000 0.000 0.356 130 F C 1.496 177.259 175.800 -0.061 0.000 1.099 130 F CA -0.269 57.687 58.000 -0.072 0.000 1.185 130 F CB 0.708 39.638 39.000 -0.116 0.000 1.115 130 F HN -0.412 nan 8.300 nan 0.000 0.526 131 K N 3.772 124.225 120.400 0.088 0.000 2.379 131 K HA 0.020 4.340 4.320 -0.000 0.000 0.284 131 K C 0.886 177.511 176.600 0.042 0.000 1.044 131 K CA -0.284 56.030 56.287 0.044 0.000 0.974 131 K CB 0.694 33.203 32.500 0.015 0.000 0.962 131 K HN 0.571 nan 8.250 nan 0.000 0.474 132 E N 2.021 122.242 120.200 0.035 0.000 2.267 132 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 132 E C 0.658 177.263 176.600 0.009 0.000 0.998 132 E CA 1.305 57.718 56.400 0.022 0.000 0.830 132 E CB 0.051 29.771 29.700 0.033 0.000 0.751 132 E HN 0.663 nan 8.360 nan 0.000 0.491 133 D N -0.634 119.772 120.400 0.010 0.000 2.402 133 D HA 0.095 4.735 4.640 -0.000 0.000 0.216 133 D C 0.872 177.171 176.300 -0.001 0.000 1.128 133 D CA -0.132 53.871 54.000 0.005 0.000 0.833 133 D CB -0.271 40.533 40.800 0.007 0.000 0.971 133 D HN -0.041 nan 8.370 nan 0.000 0.503 134 G N 0.052 108.848 108.800 -0.006 0.000 2.563 134 G HA2 0.055 4.015 3.960 -0.000 0.000 0.283 134 G HA3 0.055 4.015 3.960 -0.000 0.000 0.283 134 G C 0.861 175.735 174.900 -0.043 0.000 1.309 134 G CA -0.575 44.517 45.100 -0.013 0.000 1.022 134 G HN -0.037 nan 8.290 nan 0.000 0.501 135 N N -0.810 117.858 118.700 -0.053 0.000 2.244 135 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 135 N C 2.075 177.475 175.510 -0.182 0.000 1.016 135 N CA 0.728 53.728 53.050 -0.082 0.000 0.866 135 N CB -0.105 38.349 38.487 -0.055 0.000 0.980 135 N HN 0.367 nan 8.380 nan 0.000 0.430 136 I N 0.669 121.085 120.570 -0.257 0.000 2.260 136 I HA -0.081 4.089 4.170 -0.000 0.000 0.237 136 I C 2.145 177.976 176.117 -0.477 0.000 1.075 136 I CA 0.696 61.719 61.300 -0.461 0.000 1.376 136 I CB -0.488 37.108 38.000 -0.674 0.000 1.107 136 I HN -0.014 nan 8.210 nan 0.000 0.420 137 L N 0.232 121.259 121.223 -0.326 0.000 2.291 137 L HA -0.034 4.306 4.340 -0.000 0.000 0.214 137 L C 2.243 179.082 176.870 -0.052 0.000 1.120 137 L CA 1.031 55.733 54.840 -0.230 0.000 0.799 137 L CB -0.968 40.997 42.059 -0.157 0.000 0.925 137 L HN 0.406 nan 8.230 nan 0.000 0.446 138 G N -2.202 106.563 108.800 -0.059 0.000 2.848 138 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.208 138 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.208 138 G C 0.155 175.105 174.900 0.084 0.000 1.152 138 G CA -0.205 44.905 45.100 0.015 0.000 0.789 138 G HN 0.548 nan 8.290 nan 0.000 0.531 139 H N -0.942 118.062 119.070 -0.109 0.000 2.592 139 H HA -0.139 4.417 4.556 -0.000 0.000 0.323 139 H C 1.310 176.609 175.328 -0.048 0.000 1.117 139 H CA 1.126 57.120 56.048 -0.090 0.000 1.120 139 H CB -1.095 28.619 29.762 -0.081 0.000 1.561 139 H HN 0.435 nan 8.280 nan 0.000 0.409 140 K N 0.260 120.655 120.400 -0.009 0.000 2.358 140 K HA 0.211 4.531 4.320 -0.000 0.000 0.200 140 K C 0.292 176.901 176.600 0.015 0.000 1.030 140 K CA -0.108 56.186 56.287 0.012 0.000 1.097 140 K CB 0.883 33.383 32.500 0.000 0.000 0.862 140 K HN 0.274 nan 8.250 nan 0.000 0.534 141 L N 2.299 123.519 121.223 -0.006 0.000 2.397 141 L HA 0.146 4.486 4.340 -0.000 0.000 0.271 141 L C 0.504 177.430 176.870 0.093 0.000 1.148 141 L CA -0.062 54.794 54.840 0.026 0.000 0.825 141 L CB 0.438 42.483 42.059 -0.024 0.000 1.117 141 L HN 0.148 nan 8.230 nan 0.000 0.456 142 E N 1.169 121.434 120.200 0.109 0.000 2.404 142 E HA -0.054 4.296 4.350 -0.000 0.000 0.261 142 E C -0.879 175.848 176.600 0.211 0.000 1.074 142 E CA -0.154 56.333 56.400 0.145 0.000 0.917 142 E CB 0.639 30.406 29.700 0.112 0.000 0.965 142 E HN 0.355 nan 8.360 nan 0.000 0.433 143 Y N 4.270 124.635 120.300 0.108 0.000 2.667 143 Y HA 0.069 4.619 4.550 -0.000 0.000 0.340 143 Y C -0.787 175.196 175.900 0.139 0.000 1.303 143 Y CA -0.291 57.889 58.100 0.133 0.000 1.769 143 Y CB -0.865 37.659 38.460 0.107 0.000 1.804 143 Y HN 0.470 nan 8.280 nan 0.000 0.451 144 N N 0.672 119.370 118.700 -0.004 0.000 3.039 144 N HA 0.367 5.107 4.740 -0.000 0.000 0.257 144 N C -2.367 173.222 175.510 0.131 0.000 1.497 144 N CA -1.034 52.015 53.050 -0.001 0.000 0.861 144 N CB 1.230 39.747 38.487 0.049 0.000 1.479 144 N HN 0.110 nan 8.380 nan 0.000 0.547 145 Y N -0.499 119.797 120.300 -0.008 0.000 2.479 145 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 145 Y C -0.892 175.019 175.900 0.019 0.000 1.055 145 Y CA -0.738 57.389 58.100 0.046 0.000 1.023 145 Y CB 1.660 40.152 38.460 0.053 0.000 1.287 145 Y HN 0.572 nan 8.280 nan 0.000 0.447 146 N N 0.917 119.502 118.700 -0.192 0.000 2.431 146 N HA 0.414 5.154 4.740 -0.000 0.000 0.289 146 N C -1.153 174.162 175.510 -0.326 0.000 1.277 146 N CA -0.282 52.615 53.050 -0.256 0.000 0.972 146 N CB 1.057 39.319 38.487 -0.376 0.000 1.143 146 N HN 0.483 nan 8.380 nan 0.000 0.578 147 S N -0.831 114.530 115.700 -0.564 0.000 2.502 147 S HA 0.498 4.968 4.470 -0.000 0.000 0.304 147 S C -1.073 173.164 174.600 -0.606 0.000 1.097 147 S CA -0.580 57.391 58.200 -0.382 0.000 1.045 147 S CB 0.769 63.871 63.200 -0.163 0.000 1.019 147 S HN 0.450 nan 8.310 nan 0.000 0.481 148 H N 0.693 119.732 119.070 -0.053 0.000 2.907 148 H HA 0.543 5.099 4.556 -0.000 0.000 0.361 148 H C -0.821 174.402 175.328 -0.176 0.000 1.194 148 H CA -1.105 54.879 56.048 -0.107 0.000 1.152 148 H CB 0.837 30.536 29.762 -0.106 0.000 1.867 148 H HN 0.343 nan 8.280 nan 0.000 0.561 149 N N 0.596 119.216 118.700 -0.134 0.000 2.424 149 N HA 0.246 4.985 4.740 -0.000 0.000 0.271 149 N C -1.098 174.015 175.510 -0.661 0.000 0.985 149 N CA -0.477 52.315 53.050 -0.430 0.000 0.921 149 N CB 1.828 39.846 38.487 -0.781 0.000 1.149 149 N HN 0.222 nan 8.380 nan 0.000 0.492 150 V N 4.043 123.608 119.914 -0.582 0.000 2.353 150 V HA 0.187 4.307 4.120 -0.000 0.000 0.264 150 V C -0.573 175.295 176.094 -0.377 0.000 1.049 150 V CA -0.527 61.405 62.300 -0.613 0.000 0.896 150 V CB -0.770 30.627 31.823 -0.710 0.000 1.025 150 V HN 0.440 nan 8.190 nan 0.000 0.475 151 Y N 5.260 125.588 120.300 0.047 0.000 2.404 151 Y HA 0.437 4.987 4.550 -0.000 0.000 0.344 151 Y C 0.392 176.296 175.900 0.007 0.000 0.995 151 Y CA -0.831 57.295 58.100 0.044 0.000 1.201 151 Y CB 0.463 38.945 38.460 0.037 0.000 1.151 151 Y HN 0.357 nan 8.280 nan 0.000 0.517 152 I N 2.858 123.430 120.570 0.003 0.000 2.392 152 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 152 I C 0.339 176.434 176.117 -0.038 0.000 0.985 152 I CA -0.375 60.873 61.300 -0.086 0.000 1.221 152 I CB 1.580 39.364 38.000 -0.360 0.000 1.366 152 I HN 0.530 nan 8.210 nan 0.000 0.467 153 T N 4.100 118.651 114.554 -0.006 0.000 2.903 153 T HA 0.752 5.102 4.350 -0.000 0.000 0.299 153 T C -0.640 174.045 174.700 -0.025 0.000 1.093 153 T CA -0.466 61.644 62.100 0.016 0.000 1.002 153 T CB 1.671 70.557 68.868 0.030 0.000 1.127 153 T HN 0.717 nan 8.240 nan 0.000 0.488 154 A N 2.271 125.090 122.820 -0.002 0.000 2.388 154 A HA 0.512 4.832 4.320 -0.000 0.000 0.257 154 A C -0.112 177.441 177.584 -0.052 0.000 1.095 154 A CA -0.191 51.821 52.037 -0.041 0.000 0.791 154 A CB 0.174 19.179 19.000 0.008 0.000 1.029 154 A HN 0.743 nan 8.150 nan 0.000 0.489 155 D N 1.698 122.043 120.400 -0.092 0.000 2.434 155 D HA 0.187 4.827 4.640 -0.000 0.000 0.275 155 D C 0.895 177.165 176.300 -0.050 0.000 1.172 155 D CA -0.400 53.561 54.000 -0.066 0.000 0.916 155 D CB 0.642 41.391 40.800 -0.084 0.000 1.041 155 D HN 0.417 nan 8.370 nan 0.000 0.501 156 K N 1.629 122.015 120.400 -0.024 0.000 2.103 156 K HA -0.194 4.125 4.320 -0.000 0.000 0.207 156 K C 1.564 178.161 176.600 -0.005 0.000 1.048 156 K CA 1.056 57.338 56.287 -0.009 0.000 0.930 156 K CB 0.049 32.550 32.500 0.001 0.000 0.716 156 K HN 0.562 nan 8.250 nan 0.000 0.444 157 Q N 0.637 120.433 119.800 -0.006 0.000 2.152 157 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 157 Q C 0.906 176.907 176.000 0.001 0.000 0.985 157 Q CA 1.699 57.501 55.803 -0.001 0.000 0.863 157 Q CB 0.123 28.860 28.738 -0.002 0.000 0.904 157 Q HN 0.176 nan 8.270 nan 0.000 0.422 158 K N -0.237 120.158 120.400 -0.008 0.000 2.372 158 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 158 K C 0.119 176.723 176.600 0.007 0.000 1.022 158 K CA 0.234 56.520 56.287 -0.001 0.000 1.125 158 K CB 0.424 32.917 32.500 -0.012 0.000 0.855 158 K HN 0.187 nan 8.250 nan 0.000 0.524 159 N N 0.614 119.317 118.700 0.007 0.000 2.714 159 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 159 N C -0.295 175.236 175.510 0.036 0.000 1.117 159 N CA 1.087 54.158 53.050 0.035 0.000 0.719 159 N CB -0.900 37.627 38.487 0.067 0.000 1.081 159 N HN 0.483 nan 8.380 nan 0.000 0.557 160 G N -1.074 107.657 108.800 -0.115 0.000 3.214 160 G HA2 0.750 4.710 3.960 -0.000 0.000 0.188 160 G HA3 0.750 4.710 3.960 -0.000 0.000 0.188 160 G C -0.387 174.147 174.900 -0.610 0.000 1.126 160 G CA -0.177 44.652 45.100 -0.451 0.000 0.796 160 G HN 0.592 nan 8.290 nan 0.000 0.631 161 I N -2.843 117.286 120.570 -0.735 0.000 3.095 161 I HA 0.798 4.968 4.170 -0.000 0.000 0.310 161 I C -1.500 174.455 176.117 -0.271 0.000 1.196 161 I CA -1.165 59.841 61.300 -0.491 0.000 0.985 161 I CB 2.615 40.238 38.000 -0.629 0.000 1.250 161 I HN 0.281 nan 8.210 nan 0.000 0.446 162 K N 2.019 122.337 120.400 -0.136 0.000 2.328 162 K HA 0.885 5.205 4.320 -0.000 0.000 0.246 162 K C -1.158 175.460 176.600 0.029 0.000 0.955 162 K CA -0.847 55.422 56.287 -0.030 0.000 0.817 162 K CB 2.441 34.943 32.500 0.002 0.000 1.208 162 K HN 0.843 nan 8.250 nan 0.000 0.432 163 A N 2.090 124.975 122.820 0.110 0.000 2.498 163 A HA 0.624 4.944 4.320 -0.000 0.000 0.298 163 A C -1.386 176.326 177.584 0.213 0.000 1.075 163 A CA -0.857 51.297 52.037 0.195 0.000 0.714 163 A CB 1.213 20.382 19.000 0.282 0.000 1.299 163 A HN 0.737 nan 8.150 nan 0.000 0.407 164 N N 0.454 119.311 118.700 0.261 0.000 2.310 164 N HA 0.759 5.499 4.740 -0.000 0.000 0.292 164 N C -1.598 174.104 175.510 0.321 0.000 1.049 164 N CA -0.001 53.115 53.050 0.110 0.000 0.849 164 N CB 2.325 40.837 38.487 0.040 0.000 1.532 164 N HN 0.666 nan 8.380 nan 0.000 0.479 165 F N -1.166 118.740 119.950 -0.074 0.000 2.773 165 F HA 0.540 5.067 4.527 -0.000 0.000 0.314 165 F C -1.347 174.360 175.800 -0.154 0.000 1.160 165 F CA -1.127 56.834 58.000 -0.065 0.000 0.920 165 F CB 1.260 40.177 39.000 -0.140 0.000 1.323 165 F HN -0.011 nan 8.300 nan 0.000 0.457 166 K N 2.253 122.663 120.400 0.018 0.000 2.394 166 K HA 0.550 4.870 4.320 -0.000 0.000 0.260 166 K C -1.319 175.166 176.600 -0.191 0.000 0.967 166 K CA -0.742 55.477 56.287 -0.113 0.000 0.855 166 K CB 1.999 34.474 32.500 -0.041 0.000 1.101 166 K HN 0.432 nan 8.250 nan 0.000 0.433 167 I N 3.348 123.697 120.570 -0.368 0.000 2.365 167 I HA 0.224 4.393 4.170 -0.000 0.000 0.291 167 I C 0.324 176.215 176.117 -0.378 0.000 1.004 167 I CA -0.492 60.403 61.300 -0.675 0.000 1.311 167 I CB 1.071 38.658 38.000 -0.688 0.000 1.401 167 I HN 0.434 nan 8.210 nan 0.000 0.491 168 R N 5.637 126.049 120.500 -0.148 0.000 2.215 168 R HA 0.311 4.651 4.340 -0.000 0.000 0.336 168 R C -0.582 175.601 176.300 -0.195 0.000 0.996 168 R CA -0.568 55.487 56.100 -0.075 0.000 0.847 168 R CB 0.733 31.049 30.300 0.026 0.000 1.127 168 R HN 0.458 nan 8.270 nan 0.000 0.465 169 H N 2.287 121.347 119.070 -0.017 0.000 2.552 169 H HA 0.153 4.709 4.556 -0.000 0.000 0.311 169 H C -0.161 175.166 175.328 -0.002 0.000 1.071 169 H CA -0.633 55.400 56.048 -0.025 0.000 1.307 169 H CB 0.958 30.749 29.762 0.048 0.000 1.416 169 H HN 0.335 nan 8.280 nan 0.000 0.464 170 N N 3.487 122.247 118.700 0.100 0.000 2.468 170 N HA 0.014 4.754 4.740 -0.000 0.000 0.265 170 N C 0.158 175.718 175.510 0.083 0.000 1.199 170 N CA -0.073 53.019 53.050 0.069 0.000 0.928 170 N CB 0.690 39.204 38.487 0.046 0.000 1.059 170 N HN 0.412 nan 8.380 nan 0.000 0.467 171 I N 1.798 122.407 120.570 0.065 0.000 2.437 171 I HA 0.113 4.283 4.170 -0.000 0.000 0.298 171 I C 1.665 177.809 176.117 0.045 0.000 0.984 171 I CA -0.436 60.896 61.300 0.052 0.000 1.214 171 I CB 1.039 39.066 38.000 0.044 0.000 1.365 171 I HN 0.527 nan 8.210 nan 0.000 0.469 172 E N 2.373 122.599 120.200 0.044 0.000 2.219 172 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 172 E C 0.507 177.127 176.600 0.033 0.000 0.998 172 E CA 1.597 58.023 56.400 0.042 0.000 0.818 172 E CB 0.056 29.782 29.700 0.043 0.000 0.741 172 E HN 0.676 nan 8.360 nan 0.000 0.477 173 D N -1.149 119.268 120.400 0.028 0.000 2.319 173 D HA 0.045 4.685 4.640 -0.000 0.000 0.230 173 D C 1.174 177.487 176.300 0.022 0.000 1.094 173 D CA 0.642 54.656 54.000 0.023 0.000 0.856 173 D CB 0.306 41.117 40.800 0.019 0.000 0.915 173 D HN 0.194 nan 8.370 nan 0.000 0.517 174 G N -0.194 108.621 108.800 0.025 0.000 2.175 174 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 174 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 174 G C 0.501 175.414 174.900 0.021 0.000 0.982 174 G CA 0.413 45.526 45.100 0.022 0.000 0.641 174 G HN 0.804 nan 8.290 nan 0.000 0.527 175 S N -1.211 114.504 115.700 0.025 0.000 2.694 175 S HA 0.823 5.293 4.470 -0.000 0.000 0.278 175 S C -0.128 174.492 174.600 0.033 0.000 1.152 175 S CA -0.171 58.044 58.200 0.025 0.000 1.010 175 S CB 2.521 65.736 63.200 0.025 0.000 1.104 175 S HN 1.082 nan 8.310 nan 0.000 0.547 176 V N 1.594 121.530 119.914 0.036 0.000 2.577 176 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 176 V C -0.887 175.245 176.094 0.063 0.000 1.042 176 V CA -0.563 61.765 62.300 0.047 0.000 0.872 176 V CB 1.521 33.361 31.823 0.028 0.000 0.998 176 V HN 0.961 nan 8.190 nan 0.000 0.423 177 Q N 4.757 124.619 119.800 0.104 0.000 2.368 177 Q HA 0.577 4.917 4.340 -0.000 0.000 0.256 177 Q C -1.140 174.956 176.000 0.161 0.000 0.980 177 Q CA -0.198 55.689 55.803 0.141 0.000 0.887 177 Q CB 1.158 30.003 28.738 0.178 0.000 1.221 177 Q HN 0.721 nan 8.270 nan 0.000 0.458 178 L N 2.800 124.079 121.223 0.095 0.000 2.426 178 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 178 L C -0.080 176.810 176.870 0.034 0.000 1.169 178 L CA -0.569 54.293 54.840 0.036 0.000 0.836 178 L CB 0.899 42.958 42.059 0.000 0.000 1.112 178 L HN 0.776 nan 8.230 nan 0.000 0.465 179 A N 2.868 125.645 122.820 -0.072 0.000 2.409 179 A HA 0.361 4.681 4.320 -0.000 0.000 0.300 179 A C -0.778 176.680 177.584 -0.209 0.000 1.273 179 A CA -0.762 51.114 52.037 -0.268 0.000 0.774 179 A CB 0.288 19.083 19.000 -0.341 0.000 1.144 179 A HN 0.651 nan 8.150 nan 0.000 0.472 180 D N 1.925 122.175 120.400 -0.250 0.000 2.348 180 D HA 0.237 4.877 4.640 -0.000 0.000 0.253 180 D C -0.632 175.371 176.300 -0.496 0.000 1.161 180 D CA 0.843 54.648 54.000 -0.325 0.000 0.876 180 D CB 0.665 41.325 40.800 -0.235 0.000 1.160 180 D HN 0.545 nan 8.370 nan 0.000 0.459 181 H N 1.511 120.043 119.070 -0.897 0.000 2.511 181 H HA 0.277 4.833 4.556 -0.000 0.000 0.328 181 H C -0.809 173.977 175.328 -0.902 0.000 1.044 181 H CA -0.324 55.171 56.048 -0.921 0.000 1.212 181 H CB 0.471 29.234 29.762 -1.665 0.000 1.428 181 H HN 0.276 nan 8.280 nan 0.000 0.483 182 Y N 1.710 121.874 120.300 -0.226 0.000 2.328 182 Y HA 0.345 4.895 4.550 -0.000 0.000 0.336 182 Y C 0.126 176.003 175.900 -0.039 0.000 0.960 182 Y CA -0.714 57.324 58.100 -0.103 0.000 1.134 182 Y CB 1.566 39.972 38.460 -0.089 0.000 1.166 182 Y HN 0.516 nan 8.280 nan 0.000 0.464 183 Q N 2.922 122.808 119.800 0.144 0.000 2.372 183 Q HA 0.548 4.888 4.340 -0.000 0.000 0.273 183 Q C -1.738 174.330 176.000 0.114 0.000 1.078 183 Q CA -1.091 54.803 55.803 0.153 0.000 0.806 183 Q CB 2.417 31.299 28.738 0.239 0.000 1.332 183 Q HN 0.721 nan 8.270 nan 0.000 0.435 184 Q N 2.494 122.351 119.800 0.095 0.000 2.285 184 Q HA 0.480 4.820 4.340 -0.000 0.000 0.269 184 Q C -2.010 174.014 176.000 0.041 0.000 1.030 184 Q CA -0.424 55.402 55.803 0.039 0.000 0.788 184 Q CB 1.722 30.482 28.738 0.037 0.000 1.266 184 Q HN 0.664 nan 8.270 nan 0.000 0.438 185 N N 1.485 120.148 118.700 -0.061 0.000 2.284 185 N HA 0.686 5.426 4.740 -0.000 0.000 0.300 185 N C -1.605 173.869 175.510 -0.060 0.000 1.047 185 N CA -0.490 52.535 53.050 -0.043 0.000 0.821 185 N CB 2.388 40.755 38.487 -0.199 0.000 1.337 185 N HN 0.500 nan 8.380 nan 0.000 0.482 186 T N 1.765 116.415 114.554 0.159 0.000 2.881 186 T HA 0.520 4.870 4.350 -0.000 0.000 0.290 186 T C -2.727 172.177 174.700 0.339 0.000 1.000 186 T CA -1.291 60.923 62.100 0.190 0.000 0.978 186 T CB 2.016 70.960 68.868 0.127 0.000 0.997 186 T HN 0.235 nan 8.240 nan 0.000 0.443 187 P HA 0.336 nan 4.420 nan 0.000 0.272 187 P C 0.376 177.788 177.300 0.186 0.000 1.230 187 P CA -0.319 62.953 63.100 0.286 0.000 0.788 187 P CB 0.869 32.691 31.700 0.204 0.000 0.949 188 I N -0.103 120.555 120.570 0.146 0.000 2.729 188 I HA 0.098 4.268 4.170 -0.000 0.000 0.256 188 I C 1.592 177.751 176.117 0.071 0.000 1.115 188 I CA 0.544 61.904 61.300 0.101 0.000 1.446 188 I CB -0.708 37.341 38.000 0.081 0.000 1.176 188 I HN 0.419 nan 8.210 nan 0.000 0.446 189 G N 0.593 109.429 108.800 0.060 0.000 2.699 189 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.246 189 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.246 189 G C 0.036 174.962 174.900 0.044 0.000 1.219 189 G CA -0.097 45.028 45.100 0.041 0.000 0.866 189 G HN 0.249 nan 8.290 nan 0.000 0.572 190 D N -0.144 120.275 120.400 0.032 0.000 2.407 190 D HA 0.106 4.746 4.640 -0.000 0.000 0.208 190 D C 1.668 177.982 176.300 0.025 0.000 1.083 190 D CA 0.272 54.292 54.000 0.032 0.000 0.844 190 D CB 0.571 41.387 40.800 0.026 0.000 0.967 190 D HN 0.442 nan 8.370 nan 0.000 0.506 191 G N 2.040 110.850 108.800 0.017 0.000 2.590 191 G HA2 0.221 4.181 3.960 -0.000 0.000 0.276 191 G HA3 0.221 4.181 3.960 -0.000 0.000 0.276 191 G C -2.276 172.629 174.900 0.008 0.000 1.337 191 G CA -0.544 44.560 45.100 0.007 0.000 1.030 191 G HN -0.043 nan 8.290 nan 0.000 0.534 192 P HA 0.362 nan 4.420 nan 0.000 0.275 192 P C -0.313 176.977 177.300 -0.017 0.000 1.227 192 P CA -0.293 62.805 63.100 -0.004 0.000 0.781 192 P CB 1.319 33.011 31.700 -0.013 0.000 0.906 193 V N 0.222 120.136 119.914 -0.001 0.000 3.040 193 V HA 0.507 4.627 4.120 -0.000 0.000 0.312 193 V C -0.558 175.544 176.094 0.013 0.000 1.115 193 V CA -1.298 60.985 62.300 -0.028 0.000 0.998 193 V CB 1.668 33.482 31.823 -0.015 0.000 1.042 193 V HN 0.227 nan 8.190 nan 0.000 0.433 194 L N 3.247 124.458 121.223 -0.020 0.000 2.361 194 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 194 L C -0.373 176.562 176.870 0.108 0.000 1.113 194 L CA -0.031 54.807 54.840 -0.003 0.000 0.849 194 L CB 0.504 42.514 42.059 -0.083 0.000 1.155 194 L HN 0.497 nan 8.230 nan 0.000 0.452 195 L N 6.455 127.717 121.223 0.065 0.000 2.262 195 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 195 L C -1.956 174.957 176.870 0.072 0.000 1.035 195 L CA -1.784 53.096 54.840 0.066 0.000 0.820 195 L CB 1.038 43.120 42.059 0.037 0.000 1.204 195 L HN 0.426 nan 8.230 nan 0.000 0.424 196 P HA 0.227 nan 4.420 nan 0.000 0.284 196 P C -0.931 176.582 177.300 0.356 0.000 1.258 196 P CA -0.605 62.693 63.100 0.330 0.000 0.824 196 P CB 1.318 33.269 31.700 0.417 0.000 1.038 197 D N 0.930 121.631 120.400 0.503 0.000 2.361 197 D HA 0.052 4.692 4.640 -0.000 0.000 0.239 197 D C 0.347 176.789 176.300 0.236 0.000 1.200 197 D CA 0.317 54.464 54.000 0.246 0.000 0.915 197 D CB 0.121 41.020 40.800 0.165 0.000 1.170 197 D HN 0.274 nan 8.370 nan 0.000 0.444 198 N N 1.819 120.617 118.700 0.165 0.000 2.359 198 N HA -0.015 4.725 4.740 -0.000 0.000 0.261 198 N C 0.183 175.828 175.510 0.226 0.000 1.267 198 N CA 0.697 53.846 53.050 0.164 0.000 0.864 198 N CB 0.109 38.662 38.487 0.110 0.000 1.063 198 N HN 0.475 nan 8.380 nan 0.000 0.474 199 H N -0.505 118.628 119.070 0.105 0.000 2.883 199 H HA 0.411 4.967 4.556 -0.000 0.000 0.277 199 H C -1.314 174.143 175.328 0.214 0.000 1.451 199 H CA -0.856 55.244 56.048 0.086 0.000 1.157 199 H CB 0.726 30.440 29.762 -0.080 0.000 1.851 199 H HN 0.503 nan 8.280 nan 0.000 0.566 200 Y N -0.407 119.887 120.300 -0.010 0.000 2.615 200 Y HA 0.699 5.249 4.550 -0.000 0.000 0.341 200 Y C -1.790 174.017 175.900 -0.156 0.000 1.089 200 Y CA -1.441 56.549 58.100 -0.184 0.000 1.049 200 Y CB 1.511 39.818 38.460 -0.256 0.000 1.296 200 Y HN 0.515 nan 8.280 nan 0.000 0.470 201 L N 2.660 123.818 121.223 -0.108 0.000 2.322 201 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 201 L C -0.173 176.664 176.870 -0.054 0.000 1.014 201 L CA -0.966 53.779 54.840 -0.159 0.000 0.815 201 L CB 1.998 43.950 42.059 -0.179 0.000 1.247 201 L HN 0.806 nan 8.230 nan 0.000 0.421 202 S N 1.861 117.537 115.700 -0.040 0.000 2.433 202 S HA 0.622 5.092 4.470 -0.000 0.000 0.310 202 S C -0.383 174.214 174.600 -0.006 0.000 1.097 202 S CA -0.373 57.846 58.200 0.033 0.000 1.103 202 S CB 0.815 64.077 63.200 0.103 0.000 0.992 202 S HN 0.609 nan 8.310 nan 0.000 0.469 203 T N 4.983 119.533 114.554 -0.006 0.000 2.887 203 T HA 0.571 4.920 4.350 -0.000 0.000 0.288 203 T C -1.035 173.702 174.700 0.061 0.000 1.021 203 T CA -0.768 61.349 62.100 0.028 0.000 1.000 203 T CB 1.606 70.479 68.868 0.009 0.000 1.034 203 T HN 0.713 nan 8.240 nan 0.000 0.467 204 Q N 0.898 120.765 119.800 0.112 0.000 2.315 204 Q HA 0.681 5.021 4.340 -0.000 0.000 0.273 204 Q C -1.407 174.696 176.000 0.172 0.000 1.053 204 Q CA -0.887 54.989 55.803 0.122 0.000 0.817 204 Q CB 2.534 31.331 28.738 0.098 0.000 1.326 204 Q HN 0.647 nan 8.270 nan 0.000 0.423 205 S N 0.746 116.548 115.700 0.169 0.000 2.548 205 S HA 0.830 5.299 4.470 -0.000 0.000 0.276 205 S C -1.385 173.293 174.600 0.130 0.000 1.129 205 S CA -0.820 57.459 58.200 0.132 0.000 0.931 205 S CB 1.869 65.101 63.200 0.053 0.000 1.068 205 S HN 0.660 nan 8.310 nan 0.000 0.480 206 A N 2.990 125.862 122.820 0.086 0.000 2.330 206 A HA 0.801 5.121 4.320 -0.000 0.000 0.313 206 A C -0.855 176.738 177.584 0.014 0.000 1.124 206 A CA -0.658 51.417 52.037 0.064 0.000 0.774 206 A CB 0.556 19.602 19.000 0.077 0.000 1.198 206 A HN 0.777 nan 8.150 nan 0.000 0.465 207 L N 2.292 123.490 121.223 -0.041 0.000 2.322 207 L HA 0.748 5.088 4.340 -0.000 0.000 0.279 207 L C 0.555 177.423 176.870 -0.004 0.000 1.036 207 L CA -0.371 54.381 54.840 -0.147 0.000 0.807 207 L CB 1.768 43.490 42.059 -0.562 0.000 1.226 207 L HN 0.941 nan 8.230 nan 0.000 0.433 208 S N 1.208 116.993 115.700 0.141 0.000 2.752 208 S HA 0.668 5.138 4.470 -0.000 0.000 0.284 208 S C -1.315 173.429 174.600 0.241 0.000 1.189 208 S CA -1.146 57.195 58.200 0.235 0.000 0.835 208 S CB 2.492 65.762 63.200 0.117 0.000 1.192 208 S HN 0.380 nan 8.310 nan 0.000 0.506 209 K N 0.725 121.211 120.400 0.143 0.000 2.328 209 K HA 0.500 4.820 4.320 -0.000 0.000 0.246 209 K C -1.668 175.059 176.600 0.211 0.000 0.955 209 K CA -0.548 55.811 56.287 0.120 0.000 0.817 209 K CB 1.757 34.250 32.500 -0.010 0.000 1.208 209 K HN 0.777 nan 8.250 nan 0.000 0.432 210 D N 3.194 123.837 120.400 0.406 0.000 2.339 210 D HA 0.141 4.781 4.640 -0.000 0.000 0.241 210 D C -1.440 174.880 176.300 0.034 0.000 1.183 210 D CA -2.132 51.913 54.000 0.075 0.000 0.859 210 D CB 1.148 41.852 40.800 -0.161 0.000 1.067 210 D HN 0.080 nan 8.370 nan 0.000 0.484 211 P HA -0.091 nan 4.420 nan 0.000 0.222 211 P C 0.152 177.443 177.300 -0.014 0.000 1.147 211 P CA 0.715 63.825 63.100 0.016 0.000 0.790 211 P CB 0.445 32.151 31.700 0.010 0.000 0.780 212 N N -0.358 118.312 118.700 -0.050 0.000 2.214 212 N HA 0.045 4.785 4.740 -0.000 0.000 0.214 212 N C 0.180 175.626 175.510 -0.107 0.000 1.132 212 N CA 0.089 53.102 53.050 -0.062 0.000 0.856 212 N CB 0.412 38.865 38.487 -0.056 0.000 1.020 212 N HN 0.176 nan 8.380 nan 0.000 0.509 213 E N 1.364 121.454 120.200 -0.183 0.000 2.167 213 E HA 0.204 4.554 4.350 -0.000 0.000 0.284 213 E C 0.511 177.023 176.600 -0.147 0.000 1.016 213 E CA -0.103 56.115 56.400 -0.303 0.000 0.817 213 E CB 0.969 30.158 29.700 -0.851 0.000 1.080 213 E HN -0.056 nan 8.360 nan 0.000 0.397 214 K N 2.969 123.324 120.400 -0.075 0.000 2.284 214 K HA 0.152 4.472 4.320 -0.000 0.000 0.198 214 K C 0.277 176.908 176.600 0.053 0.000 1.048 214 K CA 0.149 56.437 56.287 0.002 0.000 0.987 214 K CB 0.317 32.816 32.500 -0.001 0.000 0.800 214 K HN 0.282 nan 8.250 nan 0.000 0.486 215 R N 1.446 121.975 120.500 0.049 0.000 2.649 215 R HA 0.050 4.390 4.340 -0.000 0.000 0.270 215 R C -0.156 176.303 176.300 0.266 0.000 1.105 215 R CA -0.379 55.796 56.100 0.126 0.000 1.193 215 R CB 0.223 30.586 30.300 0.105 0.000 1.120 215 R HN -0.072 nan 8.270 nan 0.000 0.561 216 D N 1.301 121.876 120.400 0.292 0.000 2.417 216 D HA 0.040 4.680 4.640 -0.000 0.000 0.250 216 D C -0.439 176.194 176.300 0.555 0.000 1.166 216 D CA 0.613 54.864 54.000 0.418 0.000 0.881 216 D CB 0.343 41.381 40.800 0.398 0.000 1.164 216 D HN 0.553 nan 8.370 nan 0.000 0.467 220 L N 5.655 126.899 121.223 0.036 0.000 2.362 220 L HA 0.929 5.269 4.340 -0.000 0.000 0.275 220 L C -1.298 175.557 176.870 -0.025 0.000 0.998 220 L CA -0.442 54.424 54.840 0.043 0.000 0.820 220 L CB 1.629 43.789 42.059 0.168 0.000 1.270 220 L HN 0.693 nan 8.230 nan 0.000 0.415 221 L N 4.430 125.634 121.223 -0.030 0.000 2.333 221 L HA 0.688 5.028 4.340 -0.000 0.000 0.280 221 L C -0.923 175.900 176.870 -0.079 0.000 1.004 221 L CA 0.180 54.972 54.840 -0.080 0.000 0.820 221 L CB 1.537 43.582 42.059 -0.022 0.000 1.247 221 L HN 0.837 nan 8.230 nan 0.000 0.416 222 E N 3.501 123.574 120.200 -0.212 0.000 2.340 222 E HA 0.569 4.919 4.350 -0.000 0.000 0.273 222 E C -1.924 174.476 176.600 -0.333 0.000 0.891 222 E CA -0.642 55.679 56.400 -0.131 0.000 0.757 222 E CB 1.669 31.324 29.700 -0.074 0.000 1.231 222 E HN 0.521 nan 8.360 nan 0.000 0.439 223 F N 1.816 121.769 119.950 0.006 0.000 2.547 223 F HA 0.498 5.024 4.527 -0.000 0.000 0.316 223 F C -0.771 175.028 175.800 -0.002 0.000 1.121 223 F CA -0.701 57.307 58.000 0.014 0.000 0.911 223 F CB 2.027 41.036 39.000 0.015 0.000 1.179 223 F HN 0.122 nan 8.300 nan 0.000 0.443 224 V N 1.967 121.967 119.914 0.144 0.000 2.638 224 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 224 V C -0.704 175.402 176.094 0.019 0.000 1.052 224 V CA -0.615 61.712 62.300 0.045 0.000 0.885 224 V CB 2.255 34.068 31.823 -0.017 0.000 0.999 224 V HN 0.791 nan 8.190 nan 0.000 0.424 225 T N 3.271 117.798 114.554 -0.045 0.000 2.991 225 T HA 0.665 5.015 4.350 -0.000 0.000 0.303 225 T C -0.063 174.493 174.700 -0.240 0.000 1.015 225 T CA -0.251 61.787 62.100 -0.103 0.000 1.007 225 T CB 1.719 70.560 68.868 -0.045 0.000 1.034 225 T HN 1.019 nan 8.240 nan 0.000 0.446 226 A N 2.465 125.034 122.820 -0.418 0.000 2.407 226 A HA 0.875 5.195 4.320 -0.000 0.000 0.248 226 A C 0.333 177.626 177.584 -0.486 0.000 1.082 226 A CA -0.163 51.510 52.037 -0.606 0.000 0.785 226 A CB 0.095 18.290 19.000 -1.342 0.000 1.020 226 A HN 1.298 nan 8.150 nan 0.000 0.489 227 A N -0.225 122.247 122.820 -0.579 0.000 2.586 227 A HA 0.770 5.090 4.320 -0.000 0.000 0.290 227 A C 0.376 177.595 177.584 -0.609 0.000 1.086 227 A CA 0.058 51.758 52.037 -0.562 0.000 0.665 227 A CB 0.357 19.000 19.000 -0.594 0.000 1.279 227 A HN 2.651 nan 8.150 nan 0.000 0.423 228 G N -0.934 107.715 108.800 -0.253 0.000 2.159 228 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.170 228 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.170 228 G C -0.128 174.798 174.900 0.044 0.000 1.007 228 G CA 0.246 45.346 45.100 -0.001 0.000 0.672 228 G HN 1.012 nan 8.290 nan 0.000 0.507 229 I N 0.000 120.583 120.570 0.021 0.000 2.984 229 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 229 I CA 0.000 61.325 61.300 0.041 0.000 1.566 229 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494