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 2b3q_1_D DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGITH 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 0.000 176.589 176.600 -0.018 0.000 0.988 3 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 3 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 4 G N 1.102 109.902 108.800 -0.001 0.000 2.509 4 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 4 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 4 G C 1.049 176.056 174.900 0.178 0.000 1.124 4 G CA 1.028 46.164 45.100 0.061 0.000 0.776 4 G HN 0.715 nan 8.290 nan 0.000 0.547 5 E N 0.761 121.017 120.200 0.094 0.000 2.077 5 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 5 E C 2.044 178.742 176.600 0.164 0.000 0.989 5 E CA 1.050 57.520 56.400 0.116 0.000 0.800 5 E CB -0.128 29.580 29.700 0.014 0.000 0.746 5 E HN 0.578 nan 8.360 nan 0.000 0.452 6 E N 0.080 120.320 120.200 0.067 0.000 2.472 6 E HA -0.130 4.220 4.350 -0.001 0.000 0.200 6 E C 1.789 178.378 176.600 -0.018 0.000 1.046 6 E CA 0.337 56.752 56.400 0.026 0.000 0.871 6 E CB 0.032 29.721 29.700 -0.018 0.000 0.806 6 E HN 0.403 nan 8.360 nan 0.000 0.533 7 L N -0.640 120.550 121.223 -0.054 0.000 2.554 7 L HA 0.034 4.374 4.340 -0.001 0.000 0.226 7 L C 0.981 177.609 176.870 -0.403 0.000 1.137 7 L CA 0.415 55.052 54.840 -0.338 0.000 0.863 7 L CB 0.126 41.787 42.059 -0.662 0.000 0.985 7 L HN 0.100 nan 8.230 nan 0.000 0.451 8 F N -1.666 118.308 119.950 0.039 0.000 2.688 8 F HA 0.050 4.577 4.527 -0.000 0.000 0.310 8 F C 2.291 178.156 175.800 0.109 0.000 1.098 8 F CA 0.163 58.220 58.000 0.095 0.000 1.228 8 F CB -0.188 38.835 39.000 0.039 0.000 1.042 8 F HN -0.009 nan 8.300 nan 0.000 0.557 9 T N -2.279 112.393 114.554 0.197 0.000 2.897 9 T HA 0.087 4.436 4.350 -0.001 0.000 0.271 9 T C 1.275 176.070 174.700 0.158 0.000 1.084 9 T CA 1.116 63.308 62.100 0.154 0.000 1.123 9 T CB -0.370 68.553 68.868 0.091 0.000 0.865 9 T HN 0.249 nan 8.240 nan 0.000 0.496 10 G N 0.153 109.045 108.800 0.154 0.000 3.257 10 G HA2 0.570 4.530 3.960 -0.001 0.000 0.205 10 G HA3 0.570 4.530 3.960 -0.001 0.000 0.205 10 G C -1.158 173.851 174.900 0.182 0.000 1.234 10 G CA -0.628 44.561 45.100 0.148 0.000 0.918 10 G HN 0.222 nan 8.290 nan 0.000 0.602 11 V N 0.296 120.288 119.914 0.130 0.000 2.498 11 V HA 0.478 4.598 4.120 -0.001 0.000 0.279 11 V C -0.227 175.941 176.094 0.122 0.000 1.048 11 V CA -0.336 62.033 62.300 0.115 0.000 0.967 11 V CB 1.188 33.036 31.823 0.042 0.000 0.988 11 V HN 0.371 nan 8.190 nan 0.000 0.473 12 V N 7.277 127.295 119.914 0.173 0.000 2.540 12 V HA 0.406 4.525 4.120 -0.001 0.000 0.302 12 V C -2.422 173.712 176.094 0.066 0.000 1.035 12 V CA -2.100 60.312 62.300 0.188 0.000 0.873 12 V CB 2.056 34.111 31.823 0.387 0.000 0.992 12 V HN 0.721 nan 8.190 nan 0.000 0.428 13 P HA 0.385 nan 4.420 nan 0.000 0.272 13 P C -0.813 176.452 177.300 -0.057 0.000 1.223 13 P CA 0.083 63.164 63.100 -0.032 0.000 0.784 13 P CB 0.634 32.328 31.700 -0.011 0.000 0.923 14 I N 2.115 122.619 120.570 -0.109 0.000 2.686 14 I HA 0.412 4.581 4.170 -0.001 0.000 0.295 14 I C -0.939 175.118 176.117 -0.100 0.000 1.114 14 I CA -0.917 60.316 61.300 -0.112 0.000 1.038 14 I CB 2.115 40.000 38.000 -0.192 0.000 1.238 14 I HN 0.141 nan 8.210 nan 0.000 0.420 15 L N 6.896 128.081 121.223 -0.063 0.000 2.410 15 L HA 0.696 5.036 4.340 -0.001 0.000 0.270 15 L C -1.524 175.351 176.870 0.008 0.000 0.983 15 L CA -0.624 54.191 54.840 -0.041 0.000 0.822 15 L CB 2.131 44.171 42.059 -0.032 0.000 1.285 15 L HN 0.320 nan 8.230 nan 0.000 0.409 16 V N 4.317 124.261 119.914 0.050 0.000 2.577 16 V HA 0.560 4.680 4.120 -0.001 0.000 0.303 16 V C -0.656 175.522 176.094 0.141 0.000 1.042 16 V CA -0.722 61.662 62.300 0.141 0.000 0.872 16 V CB 2.089 34.114 31.823 0.338 0.000 0.998 16 V HN 0.680 nan 8.190 nan 0.000 0.423 17 E N 4.433 124.692 120.200 0.099 0.000 2.199 17 E HA 0.621 4.970 4.350 -0.001 0.000 0.265 17 E C -1.220 175.413 176.600 0.055 0.000 0.882 17 E CA -0.454 55.992 56.400 0.076 0.000 0.759 17 E CB 3.131 32.854 29.700 0.038 0.000 1.148 17 E HN 0.638 nan 8.360 nan 0.000 0.412 18 L N 2.490 123.738 121.223 0.042 0.000 2.436 18 L HA 0.481 4.821 4.340 -0.001 0.000 0.268 18 L C -1.396 175.400 176.870 -0.124 0.000 0.974 18 L CA -0.527 54.298 54.840 -0.025 0.000 0.826 18 L CB 1.700 43.760 42.059 0.002 0.000 1.291 18 L HN 0.288 nan 8.230 nan 0.000 0.406 19 D N 4.138 124.424 120.400 -0.190 0.000 2.492 19 D HA 0.587 5.226 4.640 -0.001 0.000 0.248 19 D C -0.417 175.616 176.300 -0.445 0.000 1.101 19 D CA -0.074 53.749 54.000 -0.295 0.000 0.840 19 D CB 2.392 43.088 40.800 -0.174 0.000 1.209 19 D HN 0.736 nan 8.370 nan 0.000 0.524 20 G N 0.621 108.900 108.800 -0.868 0.000 2.569 20 G HA2 0.474 4.434 3.960 -0.001 0.000 0.300 20 G HA3 0.474 4.434 3.960 -0.001 0.000 0.300 20 G C -1.371 173.150 174.900 -0.631 0.000 1.269 20 G CA -0.434 44.117 45.100 -0.916 0.000 0.959 20 G HN 0.291 nan 8.290 nan 0.000 0.478 21 D N 0.437 120.722 120.400 -0.191 0.000 2.375 21 D HA 0.317 4.957 4.640 -0.001 0.000 0.241 21 D C -1.189 175.181 176.300 0.117 0.000 1.361 21 D CA -0.187 53.820 54.000 0.012 0.000 0.995 21 D CB 1.766 42.549 40.800 -0.028 0.000 1.312 21 D HN 0.135 nan 8.370 nan 0.000 0.576 22 V N 4.328 124.367 119.914 0.209 0.000 2.334 22 V HA 0.282 4.402 4.120 -0.001 0.000 0.281 22 V C 0.395 176.531 176.094 0.070 0.000 1.016 22 V CA -0.722 61.669 62.300 0.152 0.000 0.832 22 V CB 1.003 32.848 31.823 0.038 0.000 0.999 22 V HN 0.619 nan 8.190 nan 0.000 0.439 23 N N 4.304 123.058 118.700 0.089 0.000 2.727 23 N HA -0.215 4.525 4.740 -0.001 0.000 0.249 23 N C 1.164 176.498 175.510 -0.292 0.000 1.048 23 N CA 1.737 54.771 53.050 -0.028 0.000 0.714 23 N CB -1.060 37.444 38.487 0.027 0.000 0.959 23 N HN 1.390 nan 8.380 nan 0.000 0.544 24 G N -2.108 106.585 108.800 -0.178 0.000 2.225 24 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.254 24 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.254 24 G C -0.139 174.652 174.900 -0.182 0.000 0.988 24 G CA 0.407 45.387 45.100 -0.200 0.000 0.625 24 G HN 0.726 nan 8.290 nan 0.000 0.527 25 H N 1.631 120.743 119.070 0.070 0.000 2.846 25 H HA 0.520 5.076 4.556 -0.001 0.000 0.278 25 H C 0.550 175.991 175.328 0.189 0.000 1.117 25 H CA -0.192 55.907 56.048 0.084 0.000 1.406 25 H CB 0.667 30.447 29.762 0.030 0.000 1.445 25 H HN 0.260 nan 8.280 nan 0.000 0.469 26 K N 3.414 123.962 120.400 0.246 0.000 2.118 26 K HA 0.437 4.756 4.320 -0.001 0.000 0.264 26 K C -0.792 175.993 176.600 0.309 0.000 1.000 26 K CA -0.524 55.869 56.287 0.177 0.000 0.929 26 K CB 1.034 33.562 32.500 0.048 0.000 1.021 26 K HN 0.474 nan 8.250 nan 0.000 0.463 27 F N -2.868 117.064 119.950 -0.030 0.000 2.807 27 F HA 0.511 5.038 4.527 -0.001 0.000 0.316 27 F C -1.455 174.322 175.800 -0.038 0.000 1.162 27 F CA -1.060 56.915 58.000 -0.041 0.000 0.910 27 F CB 1.059 40.010 39.000 -0.081 0.000 1.314 27 F HN 0.305 nan 8.300 nan 0.000 0.454 28 S N 0.726 116.461 115.700 0.058 0.000 2.546 28 S HA 0.817 5.287 4.470 -0.001 0.000 0.274 28 S C -1.270 173.416 174.600 0.144 0.000 1.121 28 S CA -0.453 57.740 58.200 -0.012 0.000 0.887 28 S CB 1.899 65.095 63.200 -0.006 0.000 1.094 28 S HN 1.667 nan 8.310 nan 0.000 0.474 29 V N -0.093 119.910 119.914 0.149 0.000 2.841 29 V HA 0.939 5.059 4.120 -0.001 0.000 0.310 29 V C -0.798 175.446 176.094 0.250 0.000 1.090 29 V CA -0.299 62.164 62.300 0.271 0.000 0.930 29 V CB 1.935 33.983 31.823 0.375 0.000 1.014 29 V HN 0.760 nan 8.190 nan 0.000 0.425 30 S N 2.499 118.362 115.700 0.272 0.000 2.536 30 S HA 0.982 5.452 4.470 -0.001 0.000 0.298 30 S C 0.035 174.774 174.600 0.231 0.000 1.083 30 S CA -0.114 58.208 58.200 0.204 0.000 0.995 30 S CB 1.764 65.031 63.200 0.113 0.000 1.058 30 S HN 1.591 nan 8.310 nan 0.000 0.488 31 G N 0.888 109.758 108.800 0.116 0.000 2.659 31 G HA2 0.725 4.684 3.960 -0.001 0.000 0.296 31 G HA3 0.725 4.684 3.960 -0.001 0.000 0.296 31 G C -1.738 173.020 174.900 -0.236 0.000 1.369 31 G CA -0.833 44.135 45.100 -0.220 0.000 0.937 31 G HN 0.714 nan 8.290 nan 0.000 0.485 32 E N -0.344 119.651 120.200 -0.342 0.000 2.412 32 E HA 0.807 5.157 4.350 -0.001 0.000 0.279 32 E C -0.055 176.383 176.600 -0.271 0.000 0.984 32 E CA -0.662 55.599 56.400 -0.232 0.000 0.788 32 E CB 2.052 31.666 29.700 -0.144 0.000 1.277 32 E HN 1.550 nan 8.360 nan 0.000 0.455 33 G N 0.920 109.591 108.800 -0.215 0.000 2.455 33 G HA2 0.326 4.286 3.960 -0.001 0.000 0.223 33 G HA3 0.326 4.286 3.960 -0.001 0.000 0.223 33 G C -1.660 173.119 174.900 -0.201 0.000 1.226 33 G CA -0.117 44.855 45.100 -0.214 0.000 0.948 33 G HN 0.907 nan 8.290 nan 0.000 0.478 34 E N -1.178 118.880 120.200 -0.237 0.000 2.413 34 E HA 0.637 4.986 4.350 -0.001 0.000 0.277 34 E C -0.516 175.855 176.600 -0.381 0.000 0.958 34 E CA -0.801 55.449 56.400 -0.250 0.000 0.779 34 E CB 1.951 31.560 29.700 -0.152 0.000 1.278 34 E HN 1.383 nan 8.360 nan 0.000 0.456 35 G N 0.493 108.991 108.800 -0.503 0.000 2.571 35 G HA2 0.443 4.403 3.960 -0.001 0.000 0.304 35 G HA3 0.443 4.403 3.960 -0.001 0.000 0.304 35 G C -1.636 173.215 174.900 -0.081 0.000 1.314 35 G CA -0.491 44.205 45.100 -0.674 0.000 0.975 35 G HN 0.436 nan 8.290 nan 0.000 0.485 36 D N 1.407 121.861 120.400 0.089 0.000 2.420 36 D HA 0.451 5.091 4.640 -0.001 0.000 0.255 36 D C 1.104 177.642 176.300 0.396 0.000 1.185 36 D CA -0.227 53.938 54.000 0.276 0.000 0.904 36 D CB 1.582 42.473 40.800 0.152 0.000 1.102 36 D HN 0.355 nan 8.370 nan 0.000 0.534 37 A N 2.606 125.735 122.820 0.515 0.000 2.067 37 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 37 A C 1.936 179.693 177.584 0.289 0.000 1.158 37 A CA 1.350 53.618 52.037 0.385 0.000 0.661 37 A CB -0.203 18.976 19.000 0.298 0.000 0.801 37 A HN 0.552 nan 8.150 nan 0.000 0.452 38 T N -1.379 113.361 114.554 0.309 0.000 2.788 38 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 38 T C 1.503 176.300 174.700 0.162 0.000 1.044 38 T CA 1.793 64.021 62.100 0.214 0.000 1.139 38 T CB -0.343 68.654 68.868 0.214 0.000 0.867 38 T HN 0.628 nan 8.240 nan 0.000 0.454 39 Y N 0.258 120.646 120.300 0.146 0.000 2.479 39 Y HA 0.386 4.935 4.550 -0.001 0.000 0.283 39 Y C 1.876 177.880 175.900 0.173 0.000 1.109 39 Y CA -0.071 58.119 58.100 0.150 0.000 1.239 39 Y CB 0.053 38.612 38.460 0.164 0.000 1.108 39 Y HN 0.286 nan 8.280 nan 0.000 0.548 40 G N 1.356 110.361 108.800 0.342 0.000 2.325 40 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.248 40 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.248 40 G C -0.290 174.742 174.900 0.220 0.000 1.108 40 G CA 0.139 45.391 45.100 0.255 0.000 0.881 40 G HN 0.434 nan 8.290 nan 0.000 0.494 41 K N -0.569 119.913 120.400 0.137 0.000 2.435 41 K HA 0.901 5.221 4.320 -0.001 0.000 0.251 41 K C -0.734 175.732 176.600 -0.223 0.000 0.954 41 K CA -1.288 54.913 56.287 -0.143 0.000 0.820 41 K CB 2.443 34.851 32.500 -0.153 0.000 1.292 41 K HN 0.167 nan 8.250 nan 0.000 0.436 42 L N 1.140 122.148 121.223 -0.359 0.000 2.388 42 L HA 0.503 4.842 4.340 -0.001 0.000 0.264 42 L C -0.948 175.728 176.870 -0.323 0.000 0.998 42 L CA -0.899 53.739 54.840 -0.336 0.000 0.817 42 L CB 2.849 44.741 42.059 -0.279 0.000 1.338 42 L HN 0.812 nan 8.230 nan 0.000 0.414 43 T N 3.560 117.944 114.554 -0.284 0.000 2.890 43 T HA 0.696 5.045 4.350 -0.001 0.000 0.295 43 T C -0.728 173.823 174.700 -0.248 0.000 0.993 43 T CA -0.349 61.610 62.100 -0.235 0.000 0.979 43 T CB 1.126 69.874 68.868 -0.201 0.000 0.967 43 T HN 0.253 nan 8.240 nan 0.000 0.441 44 L N 2.665 123.743 121.223 -0.243 0.000 2.482 44 L HA 0.580 4.920 4.340 -0.001 0.000 0.263 44 L C -0.512 176.110 176.870 -0.413 0.000 0.957 44 L CA -0.872 53.732 54.840 -0.393 0.000 0.836 44 L CB 2.700 44.462 42.059 -0.496 0.000 1.324 44 L HN 0.364 nan 8.230 nan 0.000 0.406 45 K N 2.522 122.631 120.400 -0.485 0.000 2.307 45 K HA 0.632 4.951 4.320 -0.001 0.000 0.263 45 K C -1.592 174.723 176.600 -0.476 0.000 0.973 45 K CA -0.404 55.681 56.287 -0.336 0.000 0.846 45 K CB 0.971 33.367 32.500 -0.173 0.000 1.100 45 K HN 0.275 nan 8.250 nan 0.000 0.438 46 F N 4.382 124.288 119.950 -0.073 0.000 2.458 46 F HA 0.540 5.066 4.527 -0.000 0.000 0.330 46 F C 0.200 176.015 175.800 0.024 0.000 1.082 46 F CA -0.893 57.103 58.000 -0.006 0.000 0.995 46 F CB 1.300 40.307 39.000 0.011 0.000 1.170 46 F HN 0.171 nan 8.300 nan 0.000 0.478 47 I N 1.828 122.633 120.570 0.392 0.000 2.607 47 I HA 0.109 4.278 4.170 -0.001 0.000 0.290 47 I C -1.041 175.350 176.117 0.456 0.000 1.129 47 I CA -0.528 61.000 61.300 0.380 0.000 1.042 47 I CB 1.671 39.790 38.000 0.199 0.000 1.242 47 I HN 0.560 nan 8.210 nan 0.000 0.421 48 C N 5.843 125.448 119.300 0.508 0.000 2.383 48 C HA 0.223 4.683 4.460 -0.001 0.000 0.350 48 C C 1.854 176.974 174.990 0.216 0.000 1.173 48 C CA -0.044 59.176 59.018 0.337 0.000 1.645 48 C CB -1.047 26.848 27.740 0.259 0.000 2.221 48 C HN 0.957 nan 8.230 nan 0.000 0.528 49 T N 0.516 115.175 114.554 0.176 0.000 3.118 49 T HA -0.071 4.278 4.350 -0.001 0.000 0.260 49 T C 1.123 175.878 174.700 0.092 0.000 1.139 49 T CA 1.321 63.491 62.100 0.116 0.000 1.085 49 T CB -0.401 68.524 68.868 0.095 0.000 0.934 49 T HN 0.830 nan 8.240 nan 0.000 0.518 50 T N -2.266 112.351 114.554 0.105 0.000 3.174 50 T HA 0.638 4.987 4.350 -0.001 0.000 0.269 50 T C 1.168 175.911 174.700 0.072 0.000 1.017 50 T CA 0.076 62.227 62.100 0.085 0.000 0.899 50 T CB 0.082 69.011 68.868 0.102 0.000 1.077 50 T HN 0.825 nan 8.240 nan 0.000 0.552 51 G N 1.777 110.621 108.800 0.072 0.000 2.545 51 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.211 51 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.211 51 G C -0.874 174.051 174.900 0.042 0.000 1.167 51 G CA -0.467 44.662 45.100 0.048 0.000 1.151 51 G HN 0.623 nan 8.290 nan 0.000 0.581 52 K N 0.657 121.053 120.400 -0.007 0.000 2.218 52 K HA 0.591 4.911 4.320 -0.001 0.000 0.276 52 K C 0.400 176.920 176.600 -0.135 0.000 1.022 52 K CA -0.661 55.596 56.287 -0.049 0.000 0.946 52 K CB 0.632 33.080 32.500 -0.086 0.000 1.000 52 K HN 0.453 nan 8.250 nan 0.000 0.468 53 L N 7.130 128.217 121.223 -0.227 0.000 2.418 53 L HA 0.109 4.449 4.340 -0.001 0.000 0.274 53 L C -1.301 175.317 176.870 -0.420 0.000 1.135 53 L CA -1.332 53.208 54.840 -0.500 0.000 0.870 53 L CB 1.155 42.693 42.059 -0.868 0.000 1.154 53 L HN 0.732 nan 8.230 nan 0.000 0.462 54 P HA -0.042 nan 4.420 nan 0.000 0.237 54 P C -0.038 177.024 177.300 -0.396 0.000 1.178 54 P CA 0.624 63.492 63.100 -0.387 0.000 0.766 54 P CB 0.122 31.587 31.700 -0.391 0.000 0.876 55 V N -5.487 114.091 119.914 -0.560 0.000 3.141 55 V HA 0.703 4.822 4.120 -0.001 0.000 0.312 55 V C -3.213 172.585 176.094 -0.494 0.000 1.157 55 V CA -3.361 58.582 62.300 -0.595 0.000 1.041 55 V CB 1.349 32.859 31.823 -0.520 0.000 1.071 55 V HN -0.353 nan 8.190 nan 0.000 0.441 56 P HA 0.234 nan 4.420 nan 0.000 0.276 56 P C -0.161 177.104 177.300 -0.059 0.000 1.230 56 P CA 0.168 63.175 63.100 -0.156 0.000 0.776 56 P CB 0.451 32.070 31.700 -0.136 0.000 0.888 57 W N 4.440 125.794 121.300 0.089 0.000 2.305 57 W HA -0.169 4.491 4.660 -0.001 0.000 0.308 57 W C -0.685 175.889 176.519 0.091 0.000 1.226 57 W CA 1.603 59.011 57.345 0.105 0.000 1.253 57 W CB -2.405 27.203 29.460 0.247 0.000 1.146 57 W HN 0.557 nan 8.180 nan 0.000 0.507 58 P HA -0.200 nan 4.420 nan 0.000 0.216 58 P C 1.620 179.174 177.300 0.423 0.000 1.150 58 P CA 2.911 66.252 63.100 0.401 0.000 0.837 58 P CB -0.583 31.363 31.700 0.411 0.000 0.786 59 T N -3.433 111.221 114.554 0.167 0.000 3.025 59 T HA -0.075 4.275 4.350 -0.001 0.000 0.270 59 T C 1.474 176.472 174.700 0.497 0.000 1.126 59 T CA 0.974 63.243 62.100 0.283 0.000 1.105 59 T CB -1.012 67.907 68.868 0.084 0.000 0.884 59 T HN 0.088 nan 8.240 nan 0.000 0.522 60 L N -0.003 121.407 121.223 0.312 0.000 2.590 60 L HA 0.238 4.577 4.340 -0.001 0.000 0.227 60 L C 2.505 179.462 176.870 0.146 0.000 1.099 60 L CA -0.123 54.846 54.840 0.215 0.000 0.872 60 L CB -0.100 42.007 42.059 0.080 0.000 1.088 60 L HN 0.106 nan 8.230 nan 0.000 0.479 61 V N 0.780 120.782 119.914 0.146 0.000 2.250 61 V HA -0.368 3.752 4.120 -0.001 0.000 0.250 61 V C 2.791 178.892 176.094 0.011 0.000 1.060 61 V CA 2.872 65.142 62.300 -0.051 0.000 1.030 61 V CB -1.086 30.519 31.823 -0.362 0.000 0.643 61 V HN 0.677 nan 8.190 nan 0.000 0.445 62 T N -3.001 111.664 114.554 0.186 0.000 2.833 62 T HA -0.218 4.132 4.350 -0.001 0.000 0.269 62 T C 1.724 176.563 174.700 0.233 0.000 1.054 62 T CA 2.027 64.279 62.100 0.254 0.000 1.135 62 T CB -0.714 68.453 68.868 0.499 0.000 0.869 62 T HN 0.499 nan 8.240 nan 0.000 0.466 63 T N 2.088 116.770 114.554 0.214 0.000 2.770 63 T HA 0.225 4.575 4.350 -0.001 0.000 0.263 63 T C 1.109 175.865 174.700 0.094 0.000 1.039 63 T CA 0.351 62.544 62.100 0.154 0.000 1.142 63 T CB -0.511 68.430 68.868 0.122 0.000 0.868 63 T HN 0.307 nan 8.240 nan 0.000 0.435 69 Q N 0.512 120.276 119.800 -0.061 0.000 2.541 69 Q HA -0.051 4.289 4.340 -0.001 0.000 0.215 69 Q C 1.963 177.671 176.000 -0.487 0.000 0.977 69 Q CA 1.540 57.096 55.803 -0.412 0.000 0.934 69 Q CB 0.008 28.191 28.738 -0.925 0.000 0.988 69 Q HN 1.135 nan 8.270 nan 0.000 0.521 70 C N -1.913 117.262 119.300 -0.209 0.000 2.522 70 C HA 0.090 4.550 4.460 -0.001 0.000 0.271 70 C C 1.442 176.074 174.990 -0.597 0.000 1.425 70 C CA -0.428 58.407 59.018 -0.305 0.000 1.751 70 C CB -1.200 26.408 27.740 -0.220 0.000 1.775 70 C HN 0.242 nan 8.230 nan 0.000 0.557 71 F N 1.895 121.785 119.950 -0.099 0.000 2.693 71 F HA 0.269 4.795 4.527 -0.001 0.000 0.303 71 F C 1.465 177.268 175.800 0.004 0.000 1.097 71 F CA -0.128 57.870 58.000 -0.003 0.000 1.330 71 F CB -0.286 38.753 39.000 0.064 0.000 1.067 71 F HN 0.030 nan 8.300 nan 0.000 0.565 72 S N 0.834 116.592 115.700 0.096 0.000 2.579 72 S HA 0.146 4.616 4.470 -0.001 0.000 0.275 72 S C 0.429 175.134 174.600 0.176 0.000 1.345 72 S CA -0.550 57.714 58.200 0.107 0.000 1.031 72 S CB 0.684 63.934 63.200 0.084 0.000 0.892 72 S HN 0.278 nan 8.310 nan 0.000 0.529 73 R N 1.751 122.324 120.500 0.121 0.000 2.207 73 R HA 0.237 4.577 4.340 -0.001 0.000 0.334 73 R C -1.712 174.628 176.300 0.068 0.000 1.013 73 R CA -0.283 55.896 56.100 0.132 0.000 0.858 73 R CB 0.189 30.555 30.300 0.110 0.000 1.094 73 R HN 0.572 nan 8.270 nan 0.000 0.457 74 Y N 6.079 126.375 120.300 -0.007 0.000 2.353 74 Y HA 0.316 4.865 4.550 -0.001 0.000 0.340 74 Y C -1.825 174.042 175.900 -0.055 0.000 0.972 74 Y CA -2.411 55.663 58.100 -0.043 0.000 1.157 74 Y CB 1.457 39.883 38.460 -0.056 0.000 1.157 74 Y HN 0.595 nan 8.280 nan 0.000 0.495 75 P HA -0.030 nan 4.420 nan 0.000 0.266 75 P C 0.178 177.493 177.300 0.025 0.000 1.193 75 P CA 0.296 63.419 63.100 0.037 0.000 0.770 75 P CB 0.902 32.651 31.700 0.082 0.000 0.836 76 D N 0.523 120.977 120.400 0.091 0.000 2.149 76 D HA -0.239 4.401 4.640 -0.001 0.000 0.194 76 D C 1.577 177.902 176.300 0.042 0.000 1.001 76 D CA 1.528 55.570 54.000 0.070 0.000 0.849 76 D CB -0.529 40.324 40.800 0.089 0.000 0.939 76 D HN 0.622 nan 8.370 nan 0.000 0.449 77 H N 0.104 119.175 119.070 0.002 0.000 2.559 77 H HA 0.008 4.563 4.556 -0.001 0.000 0.273 77 H C 1.180 176.474 175.328 -0.058 0.000 1.000 77 H CA 0.867 56.857 56.048 -0.096 0.000 1.195 77 H CB -0.442 29.262 29.762 -0.096 0.000 1.368 77 H HN 0.351 nan 8.280 nan 0.000 0.592 78 M N -0.938 118.402 119.600 -0.433 0.000 2.603 78 M HA 0.347 4.827 4.480 -0.001 0.000 0.380 78 M C 0.339 176.656 176.300 0.029 0.000 1.158 78 M CA -0.362 54.842 55.300 -0.160 0.000 0.921 78 M CB 0.661 33.072 32.600 -0.315 0.000 1.417 78 M HN -0.175 nan 8.290 nan 0.000 0.523 79 K N 1.929 122.299 120.400 -0.050 0.000 2.442 79 K HA -0.062 4.258 4.320 -0.001 0.000 0.198 79 K C 1.837 178.318 176.600 -0.199 0.000 1.044 79 K CA 1.150 57.383 56.287 -0.089 0.000 0.948 79 K CB -0.053 32.406 32.500 -0.068 0.000 0.762 79 K HN 0.636 nan 8.250 nan 0.000 0.472 80 R N -0.743 119.610 120.500 -0.245 0.000 2.299 80 R HA -0.001 4.338 4.340 -0.001 0.000 0.197 80 R C 0.583 176.608 176.300 -0.458 0.000 0.971 80 R CA 0.925 56.816 56.100 -0.348 0.000 1.030 80 R CB -0.257 29.809 30.300 -0.390 0.000 0.932 80 R HN 0.278 nan 8.270 nan 0.000 0.477 81 H N 0.006 118.956 119.070 -0.199 0.000 2.529 81 H HA 0.142 4.698 4.556 -0.001 0.000 0.277 81 H C -0.456 174.701 175.328 -0.284 0.000 1.004 81 H CA -0.177 55.747 56.048 -0.206 0.000 1.167 81 H CB 0.314 29.881 29.762 -0.325 0.000 1.445 81 H HN 0.135 nan 8.280 nan 0.000 0.554 82 D N 0.525 120.630 120.400 -0.491 0.000 2.483 82 D HA -0.068 4.572 4.640 -0.001 0.000 0.220 82 D C 0.855 176.923 176.300 -0.386 0.000 1.173 82 D CA -0.401 53.109 54.000 -0.816 0.000 0.964 82 D CB -0.417 39.696 40.800 -1.144 0.000 1.046 82 D HN 0.240 nan 8.370 nan 0.000 0.517 83 F N 3.397 123.082 119.950 -0.441 0.000 2.134 83 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 83 F C 1.216 176.772 175.800 -0.406 0.000 1.097 83 F CA 1.242 58.977 58.000 -0.442 0.000 1.264 83 F CB -0.230 38.431 39.000 -0.566 0.000 1.001 83 F HN 0.185 nan 8.300 nan 0.000 0.479 84 F N 1.329 121.095 119.950 -0.308 0.000 2.065 84 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 84 F C 2.424 178.070 175.800 -0.257 0.000 1.112 84 F CA 2.094 59.901 58.000 -0.322 0.000 1.212 84 F CB -1.170 37.761 39.000 -0.115 0.000 0.975 84 F HN -0.095 nan 8.300 nan 0.000 0.476 85 K N 0.079 120.379 120.400 -0.166 0.000 2.103 85 K HA -0.096 4.223 4.320 -0.001 0.000 0.204 85 K C 2.291 178.830 176.600 -0.102 0.000 1.052 85 K CA 1.379 57.555 56.287 -0.184 0.000 0.945 85 K CB -0.453 31.847 32.500 -0.333 0.000 0.722 85 K HN 0.320 nan 8.250 nan 0.000 0.443 86 S N 1.091 116.660 115.700 -0.218 0.000 2.440 86 S HA -0.132 4.337 4.470 -0.001 0.000 0.238 86 S C 2.039 176.526 174.600 -0.188 0.000 1.010 86 S CA 1.103 59.188 58.200 -0.193 0.000 0.972 86 S CB -0.205 62.863 63.200 -0.220 0.000 0.774 86 S HN 0.280 nan 8.310 nan 0.000 0.501 87 A N 0.770 123.424 122.820 -0.276 0.000 2.208 87 A HA 0.423 4.742 4.320 -0.001 0.000 0.209 87 A C 0.918 178.505 177.584 0.005 0.000 1.161 87 A CA 0.051 51.983 52.037 -0.174 0.000 0.782 87 A CB -0.309 18.527 19.000 -0.273 0.000 0.816 87 A HN 0.481 nan 8.150 nan 0.000 0.477 88 M N 0.001 119.641 119.600 0.066 0.000 2.247 88 M HA 0.235 4.715 4.480 -0.001 0.000 0.326 88 M C -1.606 174.725 176.300 0.052 0.000 1.134 88 M CA -2.626 52.765 55.300 0.152 0.000 1.136 88 M CB 0.073 32.887 32.600 0.356 0.000 1.454 88 M HN -0.031 nan 8.290 nan 0.000 0.467 89 P HA 0.015 nan 4.420 nan 0.000 0.240 89 P C 0.405 177.775 177.300 0.116 0.000 1.190 89 P CA 0.834 63.983 63.100 0.083 0.000 0.781 89 P CB 0.356 31.997 31.700 -0.097 0.000 0.931 90 E N 0.580 120.814 120.200 0.057 0.000 2.160 90 E HA 0.085 4.434 4.350 -0.001 0.000 0.195 90 E C 1.423 178.048 176.600 0.042 0.000 0.991 90 E CA 1.419 57.846 56.400 0.045 0.000 0.810 90 E CB -0.795 28.924 29.700 0.032 0.000 0.742 90 E HN 0.362 nan 8.360 nan 0.000 0.466 91 G N -0.720 108.107 108.800 0.044 0.000 2.660 91 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.215 91 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.215 91 G C -0.915 174.007 174.900 0.036 0.000 1.345 91 G CA -0.411 44.665 45.100 -0.040 0.000 0.877 91 G HN 0.325 nan 8.290 nan 0.000 0.549 92 Y N -3.747 116.604 120.300 0.085 0.000 2.638 92 Y HA 0.741 5.291 4.550 -0.000 0.000 0.335 92 Y C -0.330 175.655 175.900 0.141 0.000 1.155 92 Y CA -1.477 56.701 58.100 0.131 0.000 1.046 92 Y CB 0.917 39.499 38.460 0.205 0.000 1.303 92 Y HN 0.827 nan 8.280 nan 0.000 0.460 93 V N 2.582 122.732 119.914 0.393 0.000 2.439 93 V HA 0.402 4.521 4.120 -0.001 0.000 0.282 93 V C -0.549 175.760 176.094 0.358 0.000 1.039 93 V CA -0.464 62.000 62.300 0.274 0.000 0.913 93 V CB 1.271 33.194 31.823 0.167 0.000 0.983 93 V HN 0.820 nan 8.190 nan 0.000 0.460 94 Q N 4.054 124.041 119.800 0.312 0.000 2.333 94 Q HA 0.513 4.853 4.340 -0.001 0.000 0.268 94 Q C -0.938 175.155 176.000 0.156 0.000 1.007 94 Q CA -0.513 55.457 55.803 0.279 0.000 0.810 94 Q CB 1.638 30.601 28.738 0.376 0.000 1.264 94 Q HN 0.812 nan 8.270 nan 0.000 0.452 95 E N 3.342 123.595 120.200 0.088 0.000 2.277 95 E HA 0.636 4.986 4.350 -0.001 0.000 0.266 95 E C -0.952 175.645 176.600 -0.005 0.000 0.901 95 E CA -0.981 55.442 56.400 0.038 0.000 0.782 95 E CB 2.395 32.099 29.700 0.006 0.000 1.228 95 E HN 0.468 nan 8.360 nan 0.000 0.424 96 R N 0.362 120.862 120.500 0.001 0.000 2.710 96 R HA 0.478 4.817 4.340 -0.001 0.000 0.270 96 R C -1.288 175.008 176.300 -0.007 0.000 1.021 96 R CA -0.792 55.290 56.100 -0.030 0.000 0.889 96 R CB 2.542 32.842 30.300 -0.001 0.000 1.243 96 R HN 0.392 nan 8.270 nan 0.000 0.464 97 T N 2.312 116.857 114.554 -0.015 0.000 2.864 97 T HA 0.479 4.828 4.350 -0.001 0.000 0.299 97 T C -0.392 174.233 174.700 -0.125 0.000 1.011 97 T CA -0.438 61.670 62.100 0.012 0.000 0.975 97 T CB 0.618 69.552 68.868 0.110 0.000 0.962 97 T HN 0.287 nan 8.240 nan 0.000 0.448 98 I N 2.957 123.414 120.570 -0.189 0.000 2.355 98 I HA 0.330 4.500 4.170 -0.001 0.000 0.288 98 I C 0.114 175.977 176.117 -0.423 0.000 0.999 98 I CA -0.514 60.501 61.300 -0.474 0.000 1.163 98 I CB 1.475 39.128 38.000 -0.579 0.000 1.316 98 I HN 0.478 nan 8.210 nan 0.000 0.454 99 S N 6.567 122.016 115.700 -0.418 0.000 2.448 99 S HA 0.480 4.950 4.470 -0.001 0.000 0.320 99 S C -0.416 173.963 174.600 -0.369 0.000 1.071 99 S CA -0.518 57.498 58.200 -0.308 0.000 1.113 99 S CB 0.231 63.324 63.200 -0.179 0.000 0.972 99 S HN 0.247 nan 8.310 nan 0.000 0.465 100 F N 2.592 122.463 119.950 -0.131 0.000 2.444 100 F HA 0.290 4.817 4.527 -0.001 0.000 0.360 100 F C 0.828 176.586 175.800 -0.070 0.000 1.106 100 F CA -0.864 57.096 58.000 -0.066 0.000 1.170 100 F CB 0.491 39.470 39.000 -0.035 0.000 1.113 100 F HN 0.323 nan 8.300 nan 0.000 0.521 101 K N 3.784 124.233 120.400 0.082 0.000 2.504 101 K HA -0.101 4.219 4.320 -0.001 0.000 0.278 101 K C 0.190 176.819 176.600 0.048 0.000 1.025 101 K CA 0.558 56.869 56.287 0.039 0.000 1.093 101 K CB -0.167 32.356 32.500 0.038 0.000 0.873 101 K HN 0.636 nan 8.250 nan 0.000 0.483 102 D N 2.008 122.414 120.400 0.010 0.000 2.837 102 D HA -0.222 4.418 4.640 -0.001 0.000 0.230 102 D C -0.448 175.852 176.300 -0.000 0.000 1.152 102 D CA 1.510 55.511 54.000 0.002 0.000 0.736 102 D CB -0.620 40.187 40.800 0.012 0.000 1.084 102 D HN 0.737 nan 8.370 nan 0.000 0.429 103 D N -2.266 118.124 120.400 -0.017 0.000 2.946 103 D HA 0.507 5.147 4.640 -0.001 0.000 0.337 103 D C 0.687 176.836 176.300 -0.251 0.000 1.332 103 D CA 0.161 54.125 54.000 -0.060 0.000 0.935 103 D CB 0.649 41.475 40.800 0.043 0.000 1.440 103 D HN 0.016 nan 8.370 nan 0.000 0.540 104 G N -0.638 107.756 108.800 -0.677 0.000 2.570 104 G HA2 0.455 4.415 3.960 -0.001 0.000 0.276 104 G HA3 0.455 4.415 3.960 -0.001 0.000 0.276 104 G C -0.389 173.895 174.900 -1.027 0.000 1.346 104 G CA -0.108 44.163 45.100 -1.382 0.000 1.034 104 G HN 0.662 nan 8.290 nan 0.000 0.512 105 N N -3.056 115.154 118.700 -0.816 0.000 2.329 105 N HA 0.463 5.202 4.740 -0.001 0.000 0.282 105 N C -1.816 173.882 175.510 0.313 0.000 1.198 105 N CA -0.851 52.137 53.050 -0.102 0.000 0.790 105 N CB 1.444 39.873 38.487 -0.097 0.000 1.579 105 N HN 0.337 nan 8.380 nan 0.000 0.475 106 Y N 0.005 120.513 120.300 0.346 0.000 2.387 106 Y HA 0.537 5.087 4.550 -0.000 0.000 0.330 106 Y C -0.016 175.952 175.900 0.114 0.000 1.133 106 Y CA -0.975 57.298 58.100 0.288 0.000 1.152 106 Y CB 1.643 40.282 38.460 0.297 0.000 1.215 106 Y HN 0.392 nan 8.280 nan 0.000 0.466 107 K N 1.916 122.472 120.400 0.259 0.000 2.545 107 K HA 0.473 4.793 4.320 -0.001 0.000 0.252 107 K C -0.854 175.807 176.600 0.101 0.000 0.948 107 K CA -0.636 55.732 56.287 0.136 0.000 0.827 107 K CB 1.938 34.499 32.500 0.101 0.000 1.128 107 K HN 0.773 nan 8.250 nan 0.000 0.429 108 T N -0.067 114.535 114.554 0.079 0.000 2.908 108 T HA 0.539 4.889 4.350 -0.001 0.000 0.290 108 T C -0.450 174.281 174.700 0.050 0.000 1.034 108 T CA -1.007 61.126 62.100 0.055 0.000 1.010 108 T CB 2.225 71.133 68.868 0.067 0.000 1.068 108 T HN 0.533 nan 8.240 nan 0.000 0.481 109 R N 1.047 121.573 120.500 0.043 0.000 2.515 109 R HA 0.675 5.015 4.340 -0.001 0.000 0.291 109 R C -1.740 174.591 176.300 0.052 0.000 1.046 109 R CA -0.558 55.572 56.100 0.049 0.000 0.914 109 R CB 1.556 31.879 30.300 0.037 0.000 1.191 109 R HN 1.039 nan 8.270 nan 0.000 0.435 110 A N 3.527 126.394 122.820 0.077 0.000 2.556 110 A HA 0.586 4.906 4.320 -0.001 0.000 0.294 110 A C -1.379 176.251 177.584 0.077 0.000 1.091 110 A CA -0.781 51.300 52.037 0.073 0.000 0.704 110 A CB 1.905 20.957 19.000 0.088 0.000 1.300 110 A HN 0.728 nan 8.150 nan 0.000 0.406 111 E N 0.446 120.667 120.200 0.035 0.000 2.176 111 E HA 0.522 4.872 4.350 -0.001 0.000 0.267 111 E C -1.479 175.074 176.600 -0.078 0.000 0.893 111 E CA -0.741 55.655 56.400 -0.006 0.000 0.761 111 E CB 2.312 32.010 29.700 -0.003 0.000 1.133 111 E HN 0.320 nan 8.360 nan 0.000 0.409 112 V N 4.133 123.905 119.914 -0.236 0.000 2.376 112 V HA 0.392 4.512 4.120 -0.001 0.000 0.287 112 V C -0.259 175.605 176.094 -0.384 0.000 1.015 112 V CA -0.627 61.458 62.300 -0.359 0.000 0.834 112 V CB 0.652 32.090 31.823 -0.641 0.000 1.001 112 V HN 0.674 nan 8.190 nan 0.000 0.428 113 K N 3.134 123.411 120.400 -0.206 0.000 2.579 113 K HA 0.640 4.959 4.320 -0.001 0.000 0.284 113 K C -1.497 175.050 176.600 -0.088 0.000 0.990 113 K CA -0.920 55.306 56.287 -0.101 0.000 0.880 113 K CB 1.660 34.137 32.500 -0.039 0.000 1.488 113 K HN 0.175 nan 8.250 nan 0.000 0.425 114 F N 1.496 121.417 119.950 -0.048 0.000 2.429 114 F HA 0.209 4.736 4.527 -0.001 0.000 0.348 114 F C 0.200 175.981 175.800 -0.033 0.000 1.109 114 F CA 0.362 58.336 58.000 -0.043 0.000 1.232 114 F CB 1.183 40.143 39.000 -0.067 0.000 1.157 114 F HN 0.430 nan 8.300 nan 0.000 0.564 115 E N 2.755 123.032 120.200 0.128 0.000 2.675 115 E HA 0.423 4.773 4.350 -0.001 0.000 0.236 115 E C 0.431 177.089 176.600 0.097 0.000 1.059 115 E CA -0.212 56.236 56.400 0.079 0.000 0.775 115 E CB 1.082 30.798 29.700 0.026 0.000 1.356 115 E HN 0.875 nan 8.360 nan 0.000 0.403 116 G N 3.750 112.616 108.800 0.110 0.000 2.509 116 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.256 116 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.256 116 G C 0.462 175.450 174.900 0.146 0.000 1.152 116 G CA 0.207 45.358 45.100 0.084 0.000 0.951 116 G HN 0.626 nan 8.290 nan 0.000 0.559 117 D N 1.266 121.736 120.400 0.117 0.000 2.340 117 D HA 0.170 4.809 4.640 -0.001 0.000 0.220 117 D C 1.209 177.650 176.300 0.234 0.000 1.039 117 D CA 1.562 55.648 54.000 0.143 0.000 0.866 117 D CB -0.332 40.507 40.800 0.065 0.000 0.913 117 D HN 1.073 nan 8.370 nan 0.000 0.523 118 T N -1.767 112.896 114.554 0.182 0.000 2.887 118 T HA 0.518 4.867 4.350 -0.001 0.000 0.288 118 T C -0.413 174.136 174.700 -0.252 0.000 1.021 118 T CA -1.126 60.984 62.100 0.018 0.000 1.000 118 T CB 2.321 71.181 68.868 -0.013 0.000 1.034 118 T HN 0.037 nan 8.240 nan 0.000 0.467 119 L N 3.033 123.964 121.223 -0.487 0.000 2.290 119 L HA 0.693 5.033 4.340 -0.001 0.000 0.284 119 L C -0.999 175.733 176.870 -0.230 0.000 1.078 119 L CA -0.207 54.245 54.840 -0.646 0.000 0.815 119 L CB 0.654 42.425 42.059 -0.480 0.000 1.162 119 L HN 0.664 nan 8.230 nan 0.000 0.435 120 V N 4.474 124.276 119.914 -0.188 0.000 2.604 120 V HA 0.436 4.555 4.120 -0.001 0.000 0.305 120 V C -0.634 175.428 176.094 -0.053 0.000 1.043 120 V CA -0.762 61.490 62.300 -0.079 0.000 0.888 120 V CB 1.889 33.679 31.823 -0.056 0.000 0.995 120 V HN 0.795 nan 8.190 nan 0.000 0.429 121 N N 3.932 122.632 118.700 -0.000 0.000 2.564 121 N HA 0.360 5.100 4.740 -0.001 0.000 0.248 121 N C -0.529 175.004 175.510 0.038 0.000 0.986 121 N CA -0.467 52.598 53.050 0.026 0.000 0.921 121 N CB 0.713 39.248 38.487 0.081 0.000 1.136 121 N HN 0.580 nan 8.380 nan 0.000 0.509 122 R N 3.440 123.951 120.500 0.019 0.000 2.229 122 R HA 0.506 4.846 4.340 -0.001 0.000 0.328 122 R C -0.330 175.984 176.300 0.022 0.000 1.009 122 R CA -0.462 55.649 56.100 0.019 0.000 0.864 122 R CB 1.027 31.331 30.300 0.006 0.000 1.085 122 R HN 0.498 nan 8.270 nan 0.000 0.453 123 I N 1.066 121.647 120.570 0.018 0.000 2.646 123 I HA 0.318 4.487 4.170 -0.001 0.000 0.299 123 I C -0.244 175.857 176.117 -0.028 0.000 1.036 123 I CA -0.741 60.565 61.300 0.009 0.000 1.074 123 I CB 2.257 40.269 38.000 0.020 0.000 1.258 123 I HN 0.523 nan 8.210 nan 0.000 0.430 124 E N 6.332 126.515 120.200 -0.029 0.000 2.191 124 E HA 0.604 4.953 4.350 -0.001 0.000 0.263 124 E C -1.897 174.667 176.600 -0.060 0.000 0.881 124 E CA -0.681 55.684 56.400 -0.057 0.000 0.757 124 E CB 2.195 31.875 29.700 -0.034 0.000 1.147 124 E HN 0.607 nan 8.360 nan 0.000 0.414 125 L N 4.319 125.473 121.223 -0.115 0.000 2.386 125 L HA 0.616 4.956 4.340 -0.001 0.000 0.271 125 L C -1.496 175.320 176.870 -0.091 0.000 0.993 125 L CA -0.654 54.121 54.840 -0.109 0.000 0.819 125 L CB 1.395 43.342 42.059 -0.188 0.000 1.294 125 L HN 0.498 nan 8.230 nan 0.000 0.414 126 K N 3.383 123.783 120.400 0.001 0.000 2.507 126 K HA 0.668 4.987 4.320 -0.001 0.000 0.252 126 K C -0.882 175.844 176.600 0.210 0.000 0.943 126 K CA -0.539 55.788 56.287 0.066 0.000 0.808 126 K CB 1.919 34.453 32.500 0.056 0.000 1.142 126 K HN 0.787 nan 8.250 nan 0.000 0.426 127 G N 4.286 113.272 108.800 0.310 0.000 2.448 127 G HA2 0.728 4.688 3.960 -0.001 0.000 0.324 127 G HA3 0.728 4.688 3.960 -0.001 0.000 0.324 127 G C -0.706 174.500 174.900 0.510 0.000 1.203 127 G CA -0.809 44.688 45.100 0.662 0.000 0.954 127 G HN 0.682 nan 8.290 nan 0.000 0.480 128 I N -2.246 118.559 120.570 0.391 0.000 3.191 128 I HA 0.589 4.759 4.170 -0.001 0.000 0.313 128 I C -0.650 175.422 176.117 -0.075 0.000 1.193 128 I CA -1.106 60.300 61.300 0.176 0.000 0.968 128 I CB 2.572 40.619 38.000 0.078 0.000 1.262 128 I HN 0.479 nan 8.210 nan 0.000 0.456 129 D N 0.859 121.240 120.400 -0.032 0.000 2.837 129 D HA -0.205 4.435 4.640 -0.001 0.000 0.230 129 D C -0.744 175.440 176.300 -0.193 0.000 1.152 129 D CA 1.163 55.097 54.000 -0.110 0.000 0.736 129 D CB -1.202 39.505 40.800 -0.154 0.000 1.084 129 D HN 0.359 nan 8.370 nan 0.000 0.429 130 F N 0.907 120.860 119.950 0.004 0.000 2.396 130 F HA 0.229 4.755 4.527 -0.001 0.000 0.343 130 F C 1.581 177.369 175.800 -0.020 0.000 1.104 130 F CA -0.336 57.650 58.000 -0.023 0.000 1.161 130 F CB 0.820 39.798 39.000 -0.036 0.000 1.146 130 F HN -0.392 nan 8.300 nan 0.000 0.522 131 K N 2.347 122.835 120.400 0.147 0.000 2.368 131 K HA 0.014 4.334 4.320 -0.001 0.000 0.282 131 K C 1.013 177.660 176.600 0.078 0.000 1.035 131 K CA -0.112 56.223 56.287 0.080 0.000 0.973 131 K CB 0.943 33.469 32.500 0.044 0.000 0.957 131 K HN 0.629 nan 8.250 nan 0.000 0.474 132 E N 2.525 122.763 120.200 0.063 0.000 2.095 132 E HA -0.305 4.044 4.350 -0.001 0.000 0.212 132 E C 0.398 177.017 176.600 0.031 0.000 1.044 132 E CA 2.169 58.602 56.400 0.054 0.000 0.857 132 E CB -0.021 29.706 29.700 0.045 0.000 0.764 132 E HN 0.623 nan 8.360 nan 0.000 0.462 133 D N -0.082 120.331 120.400 0.023 0.000 2.894 133 D HA 0.282 4.921 4.640 -0.001 0.000 0.273 133 D C -0.060 176.243 176.300 0.005 0.000 1.328 133 D CA 0.344 54.351 54.000 0.012 0.000 0.845 133 D CB 0.064 40.872 40.800 0.013 0.000 1.072 133 D HN 0.320 nan 8.370 nan 0.000 0.484 134 G N -0.464 108.337 108.800 0.002 0.000 2.563 134 G HA2 0.028 3.987 3.960 -0.001 0.000 0.283 134 G HA3 0.028 3.987 3.960 -0.001 0.000 0.283 134 G C 0.913 175.789 174.900 -0.039 0.000 1.309 134 G CA -0.629 44.469 45.100 -0.003 0.000 1.022 134 G HN 0.291 nan 8.290 nan 0.000 0.501 135 N N -1.036 117.640 118.700 -0.041 0.000 2.149 135 N HA -0.156 4.584 4.740 -0.001 0.000 0.188 135 N C 1.988 177.395 175.510 -0.172 0.000 1.019 135 N CA 0.740 53.748 53.050 -0.070 0.000 0.857 135 N CB -0.102 38.364 38.487 -0.036 0.000 0.997 135 N HN 0.344 nan 8.380 nan 0.000 0.426 136 I N 0.888 121.314 120.570 -0.239 0.000 2.185 136 I HA -0.161 4.009 4.170 -0.001 0.000 0.235 136 I C 2.005 177.833 176.117 -0.482 0.000 1.069 136 I CA 1.007 62.048 61.300 -0.432 0.000 1.354 136 I CB -0.487 37.157 38.000 -0.594 0.000 1.093 136 I HN 0.080 nan 8.210 nan 0.000 0.411 137 L N 0.117 121.143 121.223 -0.329 0.000 2.275 137 L HA -0.065 4.275 4.340 -0.001 0.000 0.215 137 L C 2.076 178.852 176.870 -0.157 0.000 1.119 137 L CA 1.137 55.818 54.840 -0.266 0.000 0.790 137 L CB -0.968 41.031 42.059 -0.100 0.000 0.919 137 L HN 0.420 nan 8.230 nan 0.000 0.443 138 G N -2.513 106.220 108.800 -0.112 0.000 3.141 138 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.218 138 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.218 138 G C -0.000 174.947 174.900 0.079 0.000 1.170 138 G CA -0.370 44.737 45.100 0.012 0.000 0.769 138 G HN 0.542 nan 8.290 nan 0.000 0.546 139 H N -0.513 118.503 119.070 -0.091 0.000 2.591 139 H HA -0.144 4.412 4.556 -0.001 0.000 0.325 139 H C 1.176 176.484 175.328 -0.033 0.000 1.096 139 H CA 1.050 57.055 56.048 -0.072 0.000 1.108 139 H CB -1.160 28.560 29.762 -0.070 0.000 1.590 139 H HN 0.434 nan 8.280 nan 0.000 0.399 140 K N 0.198 120.603 120.400 0.009 0.000 2.373 140 K HA 0.170 4.490 4.320 -0.001 0.000 0.202 140 K C -0.105 176.516 176.600 0.035 0.000 1.025 140 K CA -0.191 56.112 56.287 0.027 0.000 1.115 140 K CB 0.824 33.330 32.500 0.010 0.000 0.858 140 K HN 0.057 nan 8.250 nan 0.000 0.525 141 L N 1.906 123.146 121.223 0.029 0.000 2.350 141 L HA 0.145 4.485 4.340 -0.001 0.000 0.275 141 L C 0.392 177.331 176.870 0.115 0.000 1.099 141 L CA -0.032 54.842 54.840 0.058 0.000 0.808 141 L CB 0.795 42.861 42.059 0.012 0.000 1.149 141 L HN 0.018 nan 8.230 nan 0.000 0.442 142 E N 0.780 121.056 120.200 0.126 0.000 2.373 142 E HA -0.006 4.344 4.350 -0.001 0.000 0.263 142 E C -1.053 175.676 176.600 0.216 0.000 1.073 142 E CA -0.366 56.126 56.400 0.154 0.000 0.894 142 E CB 0.536 30.308 29.700 0.120 0.000 1.008 142 E HN 0.371 nan 8.360 nan 0.000 0.420 143 Y N 4.713 125.078 120.300 0.109 0.000 2.570 143 Y HA 0.072 4.621 4.550 -0.001 0.000 0.336 143 Y C -0.285 175.695 175.900 0.133 0.000 1.284 143 Y CA 0.008 58.185 58.100 0.128 0.000 1.761 143 Y CB -0.879 37.638 38.460 0.095 0.000 1.724 143 Y HN 0.492 nan 8.280 nan 0.000 0.455 144 N N 0.949 119.629 118.700 -0.033 0.000 3.378 144 N HA 0.339 5.078 4.740 -0.001 0.000 0.294 144 N C -2.272 173.328 175.510 0.151 0.000 1.544 144 N CA -1.003 52.044 53.050 -0.005 0.000 0.872 144 N CB 1.535 40.056 38.487 0.056 0.000 1.670 144 N HN 0.162 nan 8.380 nan 0.000 0.551 145 Y N -0.481 119.822 120.300 0.005 0.000 2.558 145 Y HA 0.435 4.985 4.550 -0.000 0.000 0.333 145 Y C -1.407 174.532 175.900 0.065 0.000 1.125 145 Y CA -0.631 57.508 58.100 0.065 0.000 1.039 145 Y CB 2.000 40.491 38.460 0.052 0.000 1.331 145 Y HN 0.585 nan 8.280 nan 0.000 0.456 146 N N 0.691 119.370 118.700 -0.035 0.000 2.525 146 N HA 0.421 5.161 4.740 -0.001 0.000 0.288 146 N C -1.251 174.215 175.510 -0.073 0.000 1.242 146 N CA -0.735 52.275 53.050 -0.066 0.000 0.905 146 N CB 1.808 40.166 38.487 -0.216 0.000 1.258 146 N HN 0.441 nan 8.380 nan 0.000 0.551 147 S N 0.045 115.610 115.700 -0.224 0.000 2.548 147 S HA 0.288 4.758 4.470 -0.001 0.000 0.277 147 S C -0.703 173.582 174.600 -0.524 0.000 1.315 147 S CA -0.170 57.919 58.200 -0.186 0.000 1.050 147 S CB -0.002 63.131 63.200 -0.112 0.000 0.918 147 S HN 0.422 nan 8.310 nan 0.000 0.497 148 H N 0.749 119.796 119.070 -0.040 0.000 2.961 148 H HA 0.403 4.958 4.556 -0.001 0.000 0.371 148 H C -0.650 174.560 175.328 -0.195 0.000 1.190 148 H CA -0.700 55.286 56.048 -0.103 0.000 1.138 148 H CB 1.138 30.846 29.762 -0.089 0.000 1.816 148 H HN 0.551 nan 8.280 nan 0.000 0.551 149 N N 0.729 119.323 118.700 -0.177 0.000 2.419 149 N HA 0.357 5.096 4.740 -0.001 0.000 0.277 149 N C -1.165 173.976 175.510 -0.614 0.000 1.006 149 N CA -0.542 52.219 53.050 -0.480 0.000 0.923 149 N CB 1.865 39.799 38.487 -0.922 0.000 1.140 149 N HN 0.101 nan 8.380 nan 0.000 0.488 150 V N 4.001 123.583 119.914 -0.552 0.000 2.304 150 V HA 0.167 4.287 4.120 -0.001 0.000 0.269 150 V C -0.736 175.158 176.094 -0.333 0.000 1.036 150 V CA -0.572 61.390 62.300 -0.563 0.000 0.840 150 V CB -0.724 30.734 31.823 -0.607 0.000 1.036 150 V HN 0.561 nan 8.190 nan 0.000 0.466 151 Y N 5.179 125.516 120.300 0.062 0.000 2.436 151 Y HA 0.468 5.018 4.550 -0.000 0.000 0.336 151 Y C 0.441 176.370 175.900 0.048 0.000 1.049 151 Y CA -0.213 57.933 58.100 0.077 0.000 1.294 151 Y CB 0.437 38.948 38.460 0.086 0.000 1.179 151 Y HN 0.442 nan 8.280 nan 0.000 0.520 152 I N 3.408 124.005 120.570 0.044 0.000 2.493 152 I HA 0.538 4.707 4.170 -0.001 0.000 0.298 152 I C -0.280 175.843 176.117 0.010 0.000 0.998 152 I CA -0.648 60.634 61.300 -0.030 0.000 1.137 152 I CB 2.205 40.072 38.000 -0.221 0.000 1.310 152 I HN 0.608 nan 8.210 nan 0.000 0.445 153 T N 1.521 116.092 114.554 0.028 0.000 2.900 153 T HA 0.761 5.110 4.350 -0.001 0.000 0.303 153 T C -0.516 174.178 174.700 -0.009 0.000 1.142 153 T CA -0.923 61.203 62.100 0.042 0.000 1.007 153 T CB 1.759 70.659 68.868 0.054 0.000 1.156 153 T HN 0.648 nan 8.240 nan 0.000 0.490 154 A N 1.116 123.937 122.820 0.002 0.000 2.388 154 A HA 0.536 4.856 4.320 -0.001 0.000 0.257 154 A C 0.056 177.604 177.584 -0.060 0.000 1.095 154 A CA -0.345 51.662 52.037 -0.050 0.000 0.791 154 A CB 0.037 19.031 19.000 -0.009 0.000 1.029 154 A HN 0.845 nan 8.150 nan 0.000 0.489 155 D N 1.781 122.113 120.400 -0.113 0.000 2.517 155 D HA 0.238 4.878 4.640 -0.001 0.000 0.301 155 D C 0.862 177.115 176.300 -0.078 0.000 1.202 155 D CA -0.242 53.705 54.000 -0.089 0.000 0.910 155 D CB 0.254 40.980 40.800 -0.122 0.000 1.021 155 D HN 0.557 nan 8.370 nan 0.000 0.499 156 K N 0.300 120.674 120.400 -0.044 0.000 2.074 156 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 156 K C 1.717 178.307 176.600 -0.016 0.000 1.048 156 K CA 1.045 57.317 56.287 -0.025 0.000 0.926 156 K CB 0.249 32.744 32.500 -0.009 0.000 0.713 156 K HN 0.276 nan 8.250 nan 0.000 0.444 157 Q N 0.808 120.601 119.800 -0.013 0.000 2.170 157 Q HA -0.135 4.205 4.340 -0.001 0.000 0.203 157 Q C 1.595 177.592 176.000 -0.004 0.000 0.976 157 Q CA 1.448 57.249 55.803 -0.004 0.000 0.858 157 Q CB 0.001 28.740 28.738 0.001 0.000 0.907 157 Q HN 0.064 nan 8.270 nan 0.000 0.433 158 K N 0.326 120.715 120.400 -0.018 0.000 2.374 158 K HA 0.037 4.357 4.320 -0.001 0.000 0.196 158 K C 0.100 176.691 176.600 -0.014 0.000 1.023 158 K CA 0.068 56.345 56.287 -0.017 0.000 1.103 158 K CB 0.142 32.619 32.500 -0.037 0.000 0.848 158 K HN 0.097 nan 8.250 nan 0.000 0.528 159 N N -0.605 118.082 118.700 -0.022 0.000 2.735 159 N HA -0.183 4.557 4.740 -0.001 0.000 0.248 159 N C -0.193 175.305 175.510 -0.020 0.000 1.083 159 N CA 1.111 54.161 53.050 -0.000 0.000 0.703 159 N CB -1.112 37.401 38.487 0.044 0.000 1.005 159 N HN 0.376 nan 8.380 nan 0.000 0.550 160 G N -1.044 107.640 108.800 -0.195 0.000 3.187 160 G HA2 0.761 4.720 3.960 -0.001 0.000 0.175 160 G HA3 0.761 4.720 3.960 -0.001 0.000 0.175 160 G C -0.390 174.076 174.900 -0.724 0.000 1.112 160 G CA -0.168 44.561 45.100 -0.618 0.000 0.821 160 G HN 0.679 nan 8.290 nan 0.000 0.636 161 I N -3.125 116.985 120.570 -0.766 0.000 3.195 161 I HA 0.771 4.941 4.170 -0.001 0.000 0.313 161 I C -1.618 174.328 176.117 -0.284 0.000 1.237 161 I CA -1.209 59.794 61.300 -0.494 0.000 0.963 161 I CB 2.560 40.194 38.000 -0.610 0.000 1.278 161 I HN 0.300 nan 8.210 nan 0.000 0.460 162 K N 1.768 122.078 120.400 -0.152 0.000 2.385 162 K HA 0.886 5.205 4.320 -0.001 0.000 0.248 162 K C -1.270 175.349 176.600 0.032 0.000 0.955 162 K CA -0.954 55.294 56.287 -0.066 0.000 0.816 162 K CB 2.533 35.032 32.500 -0.001 0.000 1.250 162 K HN 0.849 nan 8.250 nan 0.000 0.434 163 A N 2.154 125.036 122.820 0.102 0.000 2.449 163 A HA 0.602 4.922 4.320 -0.001 0.000 0.302 163 A C -1.384 176.398 177.584 0.329 0.000 1.048 163 A CA -0.863 51.327 52.037 0.255 0.000 0.708 163 A CB 1.119 20.331 19.000 0.353 0.000 1.274 163 A HN 0.747 nan 8.150 nan 0.000 0.410 164 N N 1.051 120.009 118.700 0.430 0.000 2.397 164 N HA 0.733 5.473 4.740 -0.001 0.000 0.291 164 N C -1.574 174.249 175.510 0.520 0.000 1.065 164 N CA 0.003 53.264 53.050 0.351 0.000 0.884 164 N CB 2.229 40.864 38.487 0.246 0.000 1.551 164 N HN 0.684 nan 8.380 nan 0.000 0.487 165 F N -1.036 119.016 119.950 0.169 0.000 2.807 165 F HA 0.532 5.059 4.527 -0.001 0.000 0.316 165 F C -1.522 174.312 175.800 0.056 0.000 1.162 165 F CA -1.123 56.951 58.000 0.123 0.000 0.910 165 F CB 1.274 40.305 39.000 0.051 0.000 1.314 165 F HN -0.025 nan 8.300 nan 0.000 0.454 166 K N 2.384 122.883 120.400 0.165 0.000 2.450 166 K HA 0.551 4.870 4.320 -0.001 0.000 0.257 166 K C -1.308 175.294 176.600 0.003 0.000 0.953 166 K CA -0.783 55.520 56.287 0.025 0.000 0.844 166 K CB 2.190 34.718 32.500 0.046 0.000 1.103 166 K HN 0.430 nan 8.250 nan 0.000 0.429 167 I N 3.158 123.607 120.570 -0.201 0.000 2.474 167 I HA 0.192 4.362 4.170 -0.001 0.000 0.287 167 I C 0.408 176.348 176.117 -0.295 0.000 1.048 167 I CA -0.416 60.576 61.300 -0.513 0.000 1.383 167 I CB 0.852 38.478 38.000 -0.622 0.000 1.412 167 I HN 0.443 nan 8.210 nan 0.000 0.531 168 R N 5.609 126.044 120.500 -0.109 0.000 2.247 168 R HA 0.378 4.717 4.340 -0.001 0.000 0.329 168 R C -0.868 175.304 176.300 -0.213 0.000 1.014 168 R CA -0.594 55.472 56.100 -0.056 0.000 0.907 168 R CB 0.494 30.828 30.300 0.056 0.000 1.146 168 R HN 0.536 nan 8.270 nan 0.000 0.499 169 H N 1.463 120.530 119.070 -0.005 0.000 2.594 169 H HA 0.191 4.747 4.556 -0.001 0.000 0.304 169 H C -0.259 175.078 175.328 0.016 0.000 1.068 169 H CA -0.733 55.308 56.048 -0.013 0.000 1.308 169 H CB 0.823 30.623 29.762 0.064 0.000 1.409 169 H HN 0.314 nan 8.280 nan 0.000 0.460 170 N N 3.309 122.077 118.700 0.113 0.000 2.497 170 N HA 0.070 4.810 4.740 -0.001 0.000 0.271 170 N C -0.268 175.298 175.510 0.094 0.000 1.142 170 N CA -0.188 52.910 53.050 0.081 0.000 0.965 170 N CB 0.727 39.246 38.487 0.053 0.000 1.077 170 N HN 0.434 nan 8.380 nan 0.000 0.462 171 I N 1.462 122.077 120.570 0.075 0.000 2.488 171 I HA 0.074 4.244 4.170 -0.001 0.000 0.299 171 I C 1.822 177.972 176.117 0.055 0.000 0.984 171 I CA -0.585 60.753 61.300 0.064 0.000 1.250 171 I CB 1.040 39.072 38.000 0.054 0.000 1.389 171 I HN 0.644 nan 8.210 nan 0.000 0.488 172 E N 2.649 122.882 120.200 0.055 0.000 2.331 172 E HA -0.240 4.110 4.350 -0.001 0.000 0.199 172 E C 0.547 177.171 176.600 0.039 0.000 1.008 172 E CA 1.178 57.608 56.400 0.050 0.000 0.843 172 E CB -0.123 29.607 29.700 0.051 0.000 0.761 172 E HN 0.697 nan 8.360 nan 0.000 0.507 173 D N 0.103 120.524 120.400 0.035 0.000 2.340 173 D HA 0.029 4.668 4.640 -0.001 0.000 0.220 173 D C 1.375 177.692 176.300 0.027 0.000 1.039 173 D CA 0.670 54.687 54.000 0.028 0.000 0.866 173 D CB 0.372 41.188 40.800 0.025 0.000 0.913 173 D HN 0.346 nan 8.370 nan 0.000 0.523 174 G N 0.258 109.077 108.800 0.031 0.000 2.175 174 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.244 174 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.244 174 G C 0.432 175.348 174.900 0.027 0.000 0.982 174 G CA 0.466 45.582 45.100 0.027 0.000 0.641 174 G HN 0.797 nan 8.290 nan 0.000 0.527 175 S N -1.063 114.655 115.700 0.031 0.000 2.713 175 S HA 0.818 5.288 4.470 -0.001 0.000 0.277 175 S C -0.064 174.561 174.600 0.041 0.000 1.168 175 S CA -0.177 58.042 58.200 0.032 0.000 0.994 175 S CB 2.567 65.786 63.200 0.031 0.000 1.054 175 S HN 1.057 nan 8.310 nan 0.000 0.555 176 V N 1.691 121.631 119.914 0.043 0.000 2.540 176 V HA 0.519 4.639 4.120 -0.001 0.000 0.302 176 V C -0.754 175.384 176.094 0.074 0.000 1.035 176 V CA -0.601 61.732 62.300 0.056 0.000 0.873 176 V CB 1.533 33.379 31.823 0.038 0.000 0.992 176 V HN 0.953 nan 8.190 nan 0.000 0.428 177 Q N 4.315 124.185 119.800 0.116 0.000 2.400 177 Q HA 0.547 4.886 4.340 -0.001 0.000 0.255 177 Q C -1.154 174.960 176.000 0.189 0.000 1.008 177 Q CA -0.108 55.789 55.803 0.156 0.000 0.841 177 Q CB 1.115 29.967 28.738 0.189 0.000 1.220 177 Q HN 0.716 nan 8.270 nan 0.000 0.474 178 L N 2.403 123.699 121.223 0.122 0.000 2.439 178 L HA 0.638 4.978 4.340 -0.001 0.000 0.269 178 L C -0.102 176.815 176.870 0.079 0.000 1.179 178 L CA -0.597 54.286 54.840 0.072 0.000 0.828 178 L CB 0.990 43.067 42.059 0.030 0.000 1.106 178 L HN 0.811 nan 8.230 nan 0.000 0.467 179 A N 2.086 124.902 122.820 -0.007 0.000 2.605 179 A HA 0.295 4.615 4.320 -0.001 0.000 0.293 179 A C -0.777 176.756 177.584 -0.085 0.000 1.216 179 A CA -0.608 51.330 52.037 -0.166 0.000 0.742 179 A CB 0.591 19.550 19.000 -0.069 0.000 1.170 179 A HN 0.754 nan 8.150 nan 0.000 0.443 180 D N 1.093 121.400 120.400 -0.155 0.000 2.425 180 D HA 0.352 4.992 4.640 -0.001 0.000 0.247 180 D C -0.333 175.867 176.300 -0.166 0.000 1.147 180 D CA 0.807 54.736 54.000 -0.117 0.000 0.879 180 D CB 0.348 41.074 40.800 -0.123 0.000 1.179 180 D HN 0.571 nan 8.370 nan 0.000 0.456 181 H N 2.351 121.151 119.070 -0.449 0.000 2.505 181 H HA 0.301 4.857 4.556 -0.001 0.000 0.338 181 H C -1.257 173.880 175.328 -0.318 0.000 1.057 181 H CA -0.602 55.106 56.048 -0.567 0.000 1.202 181 H CB 0.870 29.786 29.762 -1.409 0.000 1.466 181 H HN 0.342 nan 8.280 nan 0.000 0.499 182 Y N 3.029 123.203 120.300 -0.211 0.000 2.447 182 Y HA 0.320 4.869 4.550 -0.000 0.000 0.325 182 Y C -0.745 175.135 175.900 -0.033 0.000 0.976 182 Y CA -0.741 57.303 58.100 -0.094 0.000 1.280 182 Y CB 0.858 39.270 38.460 -0.080 0.000 1.104 182 Y HN 0.629 nan 8.280 nan 0.000 0.486 183 Q N 4.253 123.921 119.800 -0.219 0.000 2.266 183 Q HA 0.582 4.922 4.340 -0.001 0.000 0.261 183 Q C -1.542 174.265 176.000 -0.323 0.000 0.985 183 Q CA -0.789 54.911 55.803 -0.171 0.000 0.873 183 Q CB 1.436 30.248 28.738 0.124 0.000 1.306 183 Q HN 0.777 nan 8.270 nan 0.000 0.447 184 Q N 2.408 122.072 119.800 -0.227 0.000 2.275 184 Q HA 0.404 4.744 4.340 -0.001 0.000 0.258 184 Q C -1.690 174.267 176.000 -0.070 0.000 0.960 184 Q CA -0.592 55.093 55.803 -0.198 0.000 0.801 184 Q CB 1.897 30.484 28.738 -0.251 0.000 1.302 184 Q HN 0.533 nan 8.270 nan 0.000 0.433 185 N N 0.734 119.377 118.700 -0.095 0.000 2.362 185 N HA 0.630 5.370 4.740 -0.001 0.000 0.298 185 N C -1.354 174.130 175.510 -0.043 0.000 1.048 185 N CA -0.314 52.724 53.050 -0.020 0.000 0.858 185 N CB 2.091 40.514 38.487 -0.106 0.000 1.218 185 N HN 0.290 nan 8.380 nan 0.000 0.488 186 T N 2.002 116.654 114.554 0.164 0.000 2.921 186 T HA 0.488 4.837 4.350 -0.001 0.000 0.297 186 T C -2.775 172.132 174.700 0.345 0.000 1.013 186 T CA -1.289 60.924 62.100 0.188 0.000 0.990 186 T CB 1.943 70.879 68.868 0.113 0.000 1.023 186 T HN 0.255 nan 8.240 nan 0.000 0.447 187 P HA 0.286 nan 4.420 nan 0.000 0.268 187 P C 0.532 177.943 177.300 0.183 0.000 1.205 187 P CA -0.164 63.106 63.100 0.282 0.000 0.771 187 P CB 0.802 32.629 31.700 0.211 0.000 0.858 188 I N 0.908 121.566 120.570 0.147 0.000 2.339 188 I HA -0.016 4.154 4.170 -0.001 0.000 0.245 188 I C 1.762 177.920 176.117 0.069 0.000 1.096 188 I CA 0.990 62.347 61.300 0.096 0.000 1.408 188 I CB -0.717 37.325 38.000 0.070 0.000 1.092 188 I HN 0.440 nan 8.210 nan 0.000 0.423 189 G N 0.322 109.157 108.800 0.058 0.000 2.583 189 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.275 189 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.275 189 G C -0.069 174.857 174.900 0.043 0.000 1.342 189 G CA 0.011 45.135 45.100 0.041 0.000 1.030 189 G HN 0.196 nan 8.290 nan 0.000 0.520 190 D N -0.966 119.452 120.400 0.031 0.000 2.388 190 D HA 0.157 4.796 4.640 -0.001 0.000 0.208 190 D C 1.658 177.973 176.300 0.025 0.000 1.035 190 D CA 0.441 54.458 54.000 0.029 0.000 0.875 190 D CB -0.173 40.640 40.800 0.021 0.000 0.984 190 D HN 0.509 nan 8.370 nan 0.000 0.508 191 G N 1.879 110.690 108.800 0.018 0.000 2.630 191 G HA2 0.292 4.252 3.960 -0.001 0.000 0.236 191 G HA3 0.292 4.252 3.960 -0.001 0.000 0.236 191 G C -2.129 172.780 174.900 0.015 0.000 1.248 191 G CA -0.672 44.434 45.100 0.010 0.000 0.844 191 G HN -0.028 nan 8.290 nan 0.000 0.588 192 P HA 0.305 nan 4.420 nan 0.000 0.271 192 P C 0.153 177.456 177.300 0.005 0.000 1.218 192 P CA -0.319 62.789 63.100 0.012 0.000 0.780 192 P CB 1.222 32.923 31.700 0.002 0.000 0.901 193 V N 0.082 120.011 119.914 0.025 0.000 3.181 193 V HA 0.559 4.679 4.120 -0.001 0.000 0.314 193 V C -0.451 175.659 176.094 0.026 0.000 1.173 193 V CA -1.261 61.045 62.300 0.011 0.000 1.052 193 V CB 1.280 33.138 31.823 0.058 0.000 1.123 193 V HN 0.221 nan 8.190 nan 0.000 0.454 194 L N 1.797 123.027 121.223 0.012 0.000 2.257 194 L HA 0.405 4.745 4.340 -0.001 0.000 0.290 194 L C -0.900 176.010 176.870 0.067 0.000 1.044 194 L CA -0.578 54.257 54.840 -0.009 0.000 0.810 194 L CB 1.209 43.211 42.059 -0.094 0.000 1.193 194 L HN 0.418 nan 8.230 nan 0.000 0.425 195 L N 6.674 127.915 121.223 0.030 0.000 2.334 195 L HA 0.346 4.685 4.340 -0.001 0.000 0.286 195 L C -1.753 175.144 176.870 0.045 0.000 1.108 195 L CA -1.798 53.055 54.840 0.023 0.000 0.875 195 L CB -0.334 41.728 42.059 0.005 0.000 1.246 195 L HN 0.317 nan 8.230 nan 0.000 0.439 196 P HA 0.110 nan 4.420 nan 0.000 0.271 196 P C -0.346 177.136 177.300 0.304 0.000 1.244 196 P CA -0.357 62.899 63.100 0.259 0.000 0.793 196 P CB 0.909 32.811 31.700 0.337 0.000 0.984 197 D N -0.187 120.487 120.400 0.456 0.000 2.432 197 D HA 0.159 4.798 4.640 -0.001 0.000 0.258 197 D C 0.080 176.507 176.300 0.211 0.000 1.146 197 D CA -0.222 53.903 54.000 0.208 0.000 1.015 197 D CB 0.083 40.934 40.800 0.084 0.000 1.107 197 D HN 0.183 nan 8.370 nan 0.000 0.529 198 N N 1.531 120.317 118.700 0.143 0.000 2.429 198 N HA 0.055 4.795 4.740 -0.001 0.000 0.271 198 N C -0.158 175.471 175.510 0.198 0.000 1.272 198 N CA 0.412 53.557 53.050 0.157 0.000 0.921 198 N CB -0.084 38.470 38.487 0.113 0.000 1.128 198 N HN 0.416 nan 8.380 nan 0.000 0.481 199 H N 0.076 119.196 119.070 0.083 0.000 2.918 199 H HA 0.426 4.982 4.556 -0.001 0.000 0.303 199 H C -1.253 174.158 175.328 0.139 0.000 1.380 199 H CA -0.811 55.260 56.048 0.038 0.000 1.134 199 H CB 0.819 30.502 29.762 -0.132 0.000 1.842 199 H HN 0.406 nan 8.280 nan 0.000 0.533 200 Y N -0.547 119.689 120.300 -0.105 0.000 2.677 200 Y HA 0.678 5.227 4.550 -0.001 0.000 0.334 200 Y C -1.802 173.956 175.900 -0.236 0.000 1.154 200 Y CA -1.576 56.341 58.100 -0.306 0.000 1.070 200 Y CB 1.398 39.563 38.460 -0.491 0.000 1.294 200 Y HN 0.498 nan 8.280 nan 0.000 0.475 201 L N 2.454 123.646 121.223 -0.051 0.000 2.294 201 L HA 0.413 4.753 4.340 -0.001 0.000 0.283 201 L C 0.013 176.901 176.870 0.030 0.000 1.015 201 L CA -0.848 53.934 54.840 -0.095 0.000 0.831 201 L CB 1.819 43.798 42.059 -0.134 0.000 1.217 201 L HN 0.795 nan 8.230 nan 0.000 0.420 202 S N 2.274 118.018 115.700 0.075 0.000 2.498 202 S HA 0.162 4.632 4.470 -0.001 0.000 0.314 202 S C 0.090 174.711 174.600 0.036 0.000 1.141 202 S CA -0.270 57.998 58.200 0.114 0.000 1.087 202 S CB -0.002 63.292 63.200 0.156 0.000 1.178 202 S HN 0.620 nan 8.310 nan 0.000 0.533 203 T N 4.481 119.042 114.554 0.012 0.000 2.855 203 T HA 0.541 4.891 4.350 -0.001 0.000 0.281 203 T C -0.905 173.847 174.700 0.085 0.000 1.007 203 T CA -0.594 61.524 62.100 0.029 0.000 1.009 203 T CB 1.055 69.904 68.868 -0.033 0.000 0.983 203 T HN 0.709 nan 8.240 nan 0.000 0.455 204 Q N 2.104 121.977 119.800 0.121 0.000 2.397 204 Q HA 0.676 5.016 4.340 -0.001 0.000 0.275 204 Q C -1.317 174.768 176.000 0.143 0.000 1.090 204 Q CA -1.046 54.853 55.803 0.160 0.000 0.809 204 Q CB 2.671 31.520 28.738 0.184 0.000 1.362 204 Q HN 0.714 nan 8.270 nan 0.000 0.431 205 S N 0.452 116.243 115.700 0.152 0.000 2.546 205 S HA 0.844 5.314 4.470 -0.001 0.000 0.274 205 S C -1.483 173.170 174.600 0.089 0.000 1.121 205 S CA -0.857 57.370 58.200 0.046 0.000 0.887 205 S CB 1.921 65.030 63.200 -0.151 0.000 1.094 205 S HN 0.662 nan 8.310 nan 0.000 0.474 206 A N 2.678 125.517 122.820 0.032 0.000 2.353 206 A HA 0.737 5.057 4.320 -0.001 0.000 0.299 206 A C -1.015 176.553 177.584 -0.027 0.000 1.089 206 A CA -0.630 51.430 52.037 0.039 0.000 0.736 206 A CB 0.525 19.572 19.000 0.078 0.000 1.195 206 A HN 0.754 nan 8.150 nan 0.000 0.447 207 L N 2.555 123.730 121.223 -0.080 0.000 2.309 207 L HA 0.725 5.065 4.340 -0.001 0.000 0.282 207 L C 0.593 177.436 176.870 -0.045 0.000 1.036 207 L CA -0.358 54.373 54.840 -0.181 0.000 0.806 207 L CB 1.665 43.394 42.059 -0.550 0.000 1.220 207 L HN 0.889 nan 8.230 nan 0.000 0.429 208 S N 1.912 117.651 115.700 0.065 0.000 2.794 208 S HA 0.724 5.193 4.470 -0.001 0.000 0.299 208 S C -1.155 173.513 174.600 0.112 0.000 1.179 208 S CA -1.099 57.188 58.200 0.144 0.000 0.838 208 S CB 2.692 65.933 63.200 0.068 0.000 1.206 208 S HN 0.402 nan 8.310 nan 0.000 0.523 209 K N 0.687 121.121 120.400 0.056 0.000 2.426 209 K HA 0.450 4.769 4.320 -0.001 0.000 0.251 209 K C -1.879 174.811 176.600 0.150 0.000 0.941 209 K CA -0.494 55.792 56.287 -0.001 0.000 0.808 209 K CB 1.905 34.353 32.500 -0.085 0.000 1.265 209 K HN 0.767 nan 8.250 nan 0.000 0.432 210 D N 3.971 124.605 120.400 0.391 0.000 2.411 210 D HA 0.124 4.764 4.640 -0.001 0.000 0.225 210 D C -1.346 175.011 176.300 0.094 0.000 1.156 210 D CA -2.065 52.032 54.000 0.161 0.000 0.874 210 D CB 1.072 41.895 40.800 0.037 0.000 1.034 210 D HN 0.095 nan 8.370 nan 0.000 0.502 211 P HA -0.164 nan 4.420 nan 0.000 0.220 211 P C 0.342 177.638 177.300 -0.007 0.000 1.144 211 P CA 1.071 64.187 63.100 0.027 0.000 0.800 211 P CB 0.361 32.072 31.700 0.018 0.000 0.772 212 N N -0.812 117.871 118.700 -0.030 0.000 2.424 212 N HA -0.025 4.715 4.740 -0.001 0.000 0.178 212 N C 0.598 176.048 175.510 -0.101 0.000 1.060 212 N CA -0.121 52.897 53.050 -0.053 0.000 0.901 212 N CB -0.054 38.406 38.487 -0.046 0.000 0.979 212 N HN 0.127 nan 8.380 nan 0.000 0.451 213 E N 1.457 121.547 120.200 -0.184 0.000 2.259 213 E HA 0.094 4.443 4.350 -0.001 0.000 0.281 213 E C 0.120 176.562 176.600 -0.263 0.000 1.037 213 E CA 0.190 56.391 56.400 -0.332 0.000 0.854 213 E CB 0.819 30.058 29.700 -0.769 0.000 1.051 213 E HN 0.026 nan 8.360 nan 0.000 0.409 214 K N 3.175 123.479 120.400 -0.160 0.000 2.352 214 K HA 0.187 4.507 4.320 -0.001 0.000 0.194 214 K C 0.316 176.896 176.600 -0.034 0.000 1.038 214 K CA 0.071 56.314 56.287 -0.073 0.000 1.023 214 K CB 0.390 32.864 32.500 -0.044 0.000 0.840 214 K HN 0.354 nan 8.250 nan 0.000 0.519 215 R N 1.513 121.981 120.500 -0.053 0.000 2.577 215 R HA 0.061 4.400 4.340 -0.001 0.000 0.269 215 R C -0.230 176.173 176.300 0.171 0.000 1.084 215 R CA -0.605 55.520 56.100 0.042 0.000 1.163 215 R CB 0.311 30.637 30.300 0.042 0.000 1.100 215 R HN -0.049 nan 8.270 nan 0.000 0.547 216 D N 1.880 122.427 120.400 0.245 0.000 2.382 216 D HA 0.004 4.644 4.640 -0.001 0.000 0.259 216 D C -0.312 176.326 176.300 0.564 0.000 1.224 216 D CA 0.597 54.836 54.000 0.398 0.000 0.894 216 D CB 0.291 41.300 40.800 0.348 0.000 1.127 216 D HN 0.519 nan 8.370 nan 0.000 0.487 217 H N 1.558 120.706 119.070 0.130 0.000 3.015 217 H HA 0.625 5.180 4.556 -0.000 0.000 0.282 217 H C -1.397 173.398 175.328 -0.887 0.000 1.508 217 H CA -1.227 54.685 56.048 -0.226 0.000 1.209 217 H CB 1.080 30.771 29.762 -0.118 0.000 1.869 217 H HN 0.404 nan 8.280 nan 0.000 0.591 218 M N 1.736 120.797 119.600 -0.898 0.000 2.274 218 M HA 0.377 4.857 4.480 -0.001 0.000 0.272 218 M C -2.198 173.977 176.300 -0.209 0.000 1.053 218 M CA -0.608 54.247 55.300 -0.741 0.000 0.978 218 M CB 1.830 33.808 32.600 -1.036 0.000 1.836 218 M HN 0.354 nan 8.290 nan 0.000 0.484 219 V N 5.741 125.585 119.914 -0.117 0.000 2.407 219 V HA 0.541 4.661 4.120 -0.001 0.000 0.278 219 V C -0.608 175.475 176.094 -0.018 0.000 1.037 219 V CA -0.502 61.777 62.300 -0.034 0.000 0.900 219 V CB 1.499 33.318 31.823 -0.006 0.000 0.983 219 V HN 0.818 nan 8.190 nan 0.000 0.459 220 L N 6.318 127.540 121.223 -0.001 0.000 2.385 220 L HA 0.703 5.043 4.340 -0.001 0.000 0.273 220 L C -1.389 175.441 176.870 -0.066 0.000 0.990 220 L CA -0.514 54.325 54.840 -0.002 0.000 0.821 220 L CB 1.788 43.918 42.059 0.118 0.000 1.279 220 L HN 0.562 nan 8.230 nan 0.000 0.412 221 L N 4.630 125.797 121.223 -0.094 0.000 2.381 221 L HA 0.556 4.896 4.340 -0.001 0.000 0.274 221 L C -0.973 175.762 176.870 -0.226 0.000 0.988 221 L CA -0.231 54.499 54.840 -0.184 0.000 0.824 221 L CB 2.046 44.026 42.059 -0.131 0.000 1.263 221 L HN 0.732 nan 8.230 nan 0.000 0.410 222 E N 2.844 122.814 120.200 -0.383 0.000 2.393 222 E HA 0.631 4.980 4.350 -0.001 0.000 0.273 222 E C -1.740 174.509 176.600 -0.584 0.000 0.918 222 E CA -0.700 55.512 56.400 -0.313 0.000 0.773 222 E CB 2.194 31.804 29.700 -0.151 0.000 1.275 222 E HN 0.242 nan 8.360 nan 0.000 0.451 223 F N 1.114 121.072 119.950 0.013 0.000 2.536 223 F HA 0.476 5.003 4.527 -0.001 0.000 0.322 223 F C -1.017 174.794 175.800 0.018 0.000 1.144 223 F CA -0.806 57.211 58.000 0.028 0.000 0.924 223 F CB 2.346 41.365 39.000 0.033 0.000 1.181 223 F HN 0.298 nan 8.300 nan 0.000 0.438 224 V N 2.320 122.331 119.914 0.163 0.000 2.588 224 V HA 0.700 4.819 4.120 -0.001 0.000 0.304 224 V C -0.549 175.576 176.094 0.052 0.000 1.042 224 V CA -0.573 61.772 62.300 0.074 0.000 0.877 224 V CB 2.248 34.080 31.823 0.014 0.000 0.996 224 V HN 0.776 nan 8.190 nan 0.000 0.425 225 T N 3.427 117.976 114.554 -0.008 0.000 2.921 225 T HA 0.698 5.048 4.350 -0.001 0.000 0.297 225 T C 0.025 174.600 174.700 -0.208 0.000 1.013 225 T CA -0.267 61.791 62.100 -0.071 0.000 0.990 225 T CB 1.789 70.643 68.868 -0.024 0.000 1.023 225 T HN 0.975 nan 8.240 nan 0.000 0.447 226 A N 2.281 124.869 122.820 -0.387 0.000 2.366 226 A HA 0.919 5.238 4.320 -0.001 0.000 0.249 226 A C 0.393 177.705 177.584 -0.455 0.000 1.084 226 A CA -0.005 51.691 52.037 -0.568 0.000 0.794 226 A CB 0.110 18.390 19.000 -1.199 0.000 1.034 226 A HN 1.355 nan 8.150 nan 0.000 0.491 227 A N -1.077 121.389 122.820 -0.590 0.000 2.483 227 A HA 0.742 5.061 4.320 -0.001 0.000 0.306 227 A C 0.604 177.805 177.584 -0.638 0.000 1.137 227 A CA 0.140 51.844 52.037 -0.555 0.000 0.626 227 A CB -0.287 18.387 19.000 -0.543 0.000 1.352 227 A HN 2.637 nan 8.150 nan 0.000 0.508 228 G N -1.489 107.126 108.800 -0.308 0.000 2.195 228 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.224 228 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.224 228 G C -0.037 174.889 174.900 0.043 0.000 0.990 228 G CA 0.263 45.355 45.100 -0.013 0.000 0.639 228 G HN 1.235 nan 8.290 nan 0.000 0.514 229 I N 2.967 123.544 120.570 0.012 0.000 2.437 229 I HA 0.319 4.489 4.170 -0.001 0.000 0.279 229 I C 0.687 176.937 176.117 0.221 0.000 1.028 229 I CA -0.369 60.967 61.300 0.060 0.000 1.142 229 I CB 1.608 39.556 38.000 -0.087 0.000 1.266 229 I HN 0.228 nan 8.210 nan 0.000 0.461 230 T N 2.539 117.180 114.554 0.146 0.000 2.870 230 T HA 0.378 4.728 4.350 -0.001 0.000 0.300 230 T C -0.248 174.518 174.700 0.110 0.000 0.989 230 T CA 0.041 62.197 62.100 0.092 0.000 1.139 230 T CB 1.160 70.056 68.868 0.047 0.000 0.920 230 T HN 0.716 nan 8.240 nan 0.000 0.537 231 H N 0.000 118.910 119.070 -0.266 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 231 H CA 0.000 55.865 56.048 -0.305 0.000 1.023 231 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496