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 2qrf_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKQHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY EQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGIT 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 0.000 176.590 176.600 -0.017 0.000 0.988 3 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 4 G N 2.468 111.268 108.800 -0.001 0.000 2.418 4 G HA2 -0.298 3.665 3.960 0.005 0.000 0.217 4 G HA3 -0.298 3.665 3.960 0.005 0.000 0.217 4 G C 0.899 175.901 174.900 0.169 0.000 1.158 4 G CA 1.229 46.371 45.100 0.069 0.000 0.771 4 G HN 0.834 nan 8.290 nan 0.000 0.545 5 E N 0.861 121.115 120.200 0.091 0.000 2.265 5 E HA -0.146 4.207 4.350 0.005 0.000 0.196 5 E C 1.850 178.550 176.600 0.167 0.000 0.996 5 E CA 1.205 57.690 56.400 0.143 0.000 0.832 5 E CB -0.384 29.324 29.700 0.014 0.000 0.756 5 E HN 0.596 nan 8.360 nan 0.000 0.491 6 E N 0.769 121.009 120.200 0.067 0.000 2.265 6 E HA -0.105 4.248 4.350 0.005 0.000 0.196 6 E C 1.933 178.515 176.600 -0.030 0.000 0.996 6 E CA 0.706 57.114 56.400 0.013 0.000 0.832 6 E CB -0.097 29.587 29.700 -0.027 0.000 0.756 6 E HN 0.402 nan 8.360 nan 0.000 0.491 7 L N -0.448 120.731 121.223 -0.073 0.000 2.552 7 L HA -0.006 4.337 4.340 0.005 0.000 0.227 7 L C 0.979 177.587 176.870 -0.436 0.000 1.146 7 L CA 0.469 55.094 54.840 -0.359 0.000 0.858 7 L CB 0.123 41.776 42.059 -0.678 0.000 0.969 7 L HN 0.093 nan 8.230 nan 0.000 0.451 8 F N -1.638 118.336 119.950 0.039 0.000 2.654 8 F HA 0.053 4.582 4.527 0.004 0.000 0.303 8 F C 2.136 177.987 175.800 0.084 0.000 1.099 8 F CA 0.074 58.129 58.000 0.091 0.000 1.270 8 F CB -0.040 38.978 39.000 0.031 0.000 1.024 8 F HN -0.015 nan 8.300 nan 0.000 0.548 9 T N -2.743 111.896 114.554 0.142 0.000 3.085 9 T HA 0.290 4.643 4.350 0.005 0.000 0.263 9 T C 1.147 175.909 174.700 0.102 0.000 1.127 9 T CA 0.716 62.877 62.100 0.102 0.000 1.103 9 T CB -0.108 68.792 68.868 0.052 0.000 0.921 9 T HN 0.207 nan 8.240 nan 0.000 0.510 10 G N 0.378 109.247 108.800 0.116 0.000 3.243 10 G HA2 0.567 4.530 3.960 0.005 0.000 0.248 10 G HA3 0.567 4.530 3.960 0.005 0.000 0.248 10 G C -1.210 173.790 174.900 0.167 0.000 1.267 10 G CA -0.728 44.447 45.100 0.124 0.000 0.906 10 G HN 0.185 nan 8.290 nan 0.000 0.592 11 V N 0.272 120.266 119.914 0.133 0.000 2.530 11 V HA 0.423 4.546 4.120 0.005 0.000 0.282 11 V C -0.119 176.044 176.094 0.115 0.000 1.048 11 V CA -0.250 62.122 62.300 0.120 0.000 0.997 11 V CB 1.067 32.931 31.823 0.069 0.000 0.987 11 V HN 0.384 nan 8.190 nan 0.000 0.477 12 V N 7.584 127.585 119.914 0.145 0.000 2.540 12 V HA 0.428 4.551 4.120 0.005 0.000 0.302 12 V C -2.318 173.809 176.094 0.055 0.000 1.035 12 V CA -1.948 60.457 62.300 0.174 0.000 0.873 12 V CB 2.158 34.222 31.823 0.402 0.000 0.992 12 V HN 0.740 nan 8.190 nan 0.000 0.428 13 P HA 0.429 nan 4.420 nan 0.000 0.275 13 P C -0.894 176.394 177.300 -0.020 0.000 1.228 13 P CA -0.044 63.043 63.100 -0.020 0.000 0.786 13 P CB 0.893 32.590 31.700 -0.004 0.000 0.927 14 I N 2.446 122.970 120.570 -0.077 0.000 2.509 14 I HA 0.421 4.594 4.170 0.005 0.000 0.293 14 I C -0.152 175.931 176.117 -0.058 0.000 1.020 14 I CA -0.876 60.388 61.300 -0.060 0.000 1.088 14 I CB 1.684 39.612 38.000 -0.119 0.000 1.267 14 I HN 0.048 nan 8.210 nan 0.000 0.430 15 L N 6.172 127.381 121.223 -0.023 0.000 2.386 15 L HA 0.696 5.039 4.340 0.005 0.000 0.271 15 L C -1.000 175.891 176.870 0.036 0.000 0.993 15 L CA -0.937 53.898 54.840 -0.008 0.000 0.819 15 L CB 2.245 44.303 42.059 -0.003 0.000 1.294 15 L HN 0.239 nan 8.230 nan 0.000 0.414 16 V N 2.020 121.981 119.914 0.078 0.000 2.588 16 V HA 0.515 4.638 4.120 0.005 0.000 0.304 16 V C -0.655 175.529 176.094 0.150 0.000 1.042 16 V CA -0.625 61.768 62.300 0.155 0.000 0.877 16 V CB 2.162 34.185 31.823 0.334 0.000 0.996 16 V HN 0.640 nan 8.190 nan 0.000 0.425 17 E N 4.338 124.603 120.200 0.109 0.000 2.241 17 E HA 0.518 4.871 4.350 0.005 0.000 0.263 17 E C -1.351 175.285 176.600 0.061 0.000 0.882 17 E CA -0.443 56.009 56.400 0.087 0.000 0.769 17 E CB 3.106 32.837 29.700 0.051 0.000 1.185 17 E HN 0.613 nan 8.360 nan 0.000 0.415 18 L N 2.471 123.728 121.223 0.057 0.000 2.362 18 L HA 0.488 4.831 4.340 0.005 0.000 0.275 18 L C -1.149 175.668 176.870 -0.089 0.000 0.998 18 L CA -0.621 54.215 54.840 -0.007 0.000 0.820 18 L CB 1.661 43.733 42.059 0.021 0.000 1.270 18 L HN 0.282 nan 8.230 nan 0.000 0.415 19 D N 3.298 123.604 120.400 -0.157 0.000 2.408 19 D HA 0.669 5.312 4.640 0.005 0.000 0.243 19 D C -0.448 175.592 176.300 -0.433 0.000 1.075 19 D CA -0.082 53.765 54.000 -0.254 0.000 0.832 19 D CB 1.877 42.588 40.800 -0.149 0.000 1.162 19 D HN 0.691 nan 8.370 nan 0.000 0.515 20 G N 1.970 110.263 108.800 -0.845 0.000 2.533 20 G HA2 0.506 4.469 3.960 0.005 0.000 0.304 20 G HA3 0.506 4.469 3.960 0.005 0.000 0.304 20 G C -1.523 172.921 174.900 -0.760 0.000 1.263 20 G CA -0.647 43.806 45.100 -1.078 0.000 0.964 20 G HN 0.431 nan 8.290 nan 0.000 0.479 21 D N 0.253 120.458 120.400 -0.325 0.000 2.602 21 D HA 0.394 5.037 4.640 0.005 0.000 0.245 21 D C -1.282 175.074 176.300 0.093 0.000 1.325 21 D CA -0.265 53.703 54.000 -0.054 0.000 0.952 21 D CB 1.926 42.699 40.800 -0.045 0.000 1.317 21 D HN 0.186 nan 8.370 nan 0.000 0.577 22 V N 4.505 124.554 119.914 0.226 0.000 2.407 22 V HA 0.313 4.436 4.120 0.005 0.000 0.291 22 V C 0.286 176.515 176.094 0.225 0.000 1.018 22 V CA -0.827 61.593 62.300 0.199 0.000 0.842 22 V CB 1.223 33.082 31.823 0.061 0.000 0.996 22 V HN 0.677 nan 8.190 nan 0.000 0.426 23 N N 4.056 122.892 118.700 0.226 0.000 2.710 23 N HA -0.226 4.517 4.740 0.005 0.000 0.249 23 N C 1.190 176.699 175.510 -0.001 0.000 1.059 23 N CA 1.839 54.986 53.050 0.161 0.000 0.720 23 N CB -0.998 37.622 38.487 0.222 0.000 0.983 23 N HN 1.465 nan 8.380 nan 0.000 0.544 24 G N -2.039 106.764 108.800 0.005 0.000 2.199 24 G HA2 -0.333 3.630 3.960 0.005 0.000 0.254 24 G HA3 -0.333 3.630 3.960 0.005 0.000 0.254 24 G C -0.232 174.596 174.900 -0.120 0.000 0.982 24 G CA 0.340 45.394 45.100 -0.076 0.000 0.632 24 G HN 0.667 nan 8.290 nan 0.000 0.529 25 H N 1.540 120.648 119.070 0.063 0.000 2.864 25 H HA 0.346 4.905 4.556 0.005 0.000 0.281 25 H C 0.517 175.941 175.328 0.160 0.000 1.093 25 H CA 0.339 56.435 56.048 0.081 0.000 1.453 25 H CB 0.576 30.366 29.762 0.046 0.000 1.462 25 H HN 0.346 nan 8.280 nan 0.000 0.480 26 K N 3.849 124.374 120.400 0.208 0.000 2.130 26 K HA 0.413 4.736 4.320 0.005 0.000 0.268 26 K C -0.490 176.249 176.600 0.231 0.000 0.983 26 K CA -0.494 55.868 56.287 0.125 0.000 0.893 26 K CB 1.252 33.766 32.500 0.024 0.000 1.066 26 K HN 0.400 nan 8.250 nan 0.000 0.450 27 F N -2.268 117.663 119.950 -0.031 0.000 2.713 27 F HA 0.602 5.132 4.527 0.006 0.000 0.311 27 F C -1.149 174.627 175.800 -0.040 0.000 1.141 27 F CA -0.992 56.982 58.000 -0.043 0.000 0.939 27 F CB 1.351 40.298 39.000 -0.089 0.000 1.325 27 F HN 0.257 nan 8.300 nan 0.000 0.453 28 S N 0.733 116.508 115.700 0.125 0.000 2.549 28 S HA 0.842 5.315 4.470 0.005 0.000 0.280 28 S C -1.470 173.248 174.600 0.197 0.000 1.109 28 S CA -0.783 57.444 58.200 0.046 0.000 0.905 28 S CB 2.154 65.369 63.200 0.024 0.000 1.081 28 S HN 0.649 nan 8.310 nan 0.000 0.477 29 V N 1.878 121.904 119.914 0.187 0.000 2.656 29 V HA 0.635 4.758 4.120 0.005 0.000 0.307 29 V C -0.547 175.699 176.094 0.254 0.000 1.051 29 V CA -0.563 61.911 62.300 0.289 0.000 0.893 29 V CB 2.173 34.206 31.823 0.350 0.000 0.999 29 V HN 0.873 nan 8.190 nan 0.000 0.426 30 S N 2.261 118.126 115.700 0.276 0.000 2.478 30 S HA 0.808 5.281 4.470 0.005 0.000 0.312 30 S C 0.136 174.879 174.600 0.238 0.000 1.094 30 S CA -0.504 57.821 58.200 0.208 0.000 1.081 30 S CB 1.763 65.038 63.200 0.124 0.000 1.007 30 S HN 1.104 nan 8.310 nan 0.000 0.475 31 G N 1.819 110.736 108.800 0.195 0.000 2.482 31 G HA2 0.708 4.671 3.960 0.005 0.000 0.317 31 G HA3 0.708 4.671 3.960 0.005 0.000 0.317 31 G C -1.310 173.493 174.900 -0.162 0.000 1.241 31 G CA -0.661 44.393 45.100 -0.077 0.000 0.967 31 G HN 0.595 nan 8.290 nan 0.000 0.482 32 E N -0.363 119.667 120.200 -0.283 0.000 2.367 32 E HA 0.736 5.089 4.350 0.005 0.000 0.273 32 E C 0.025 176.463 176.600 -0.270 0.000 0.903 32 E CA -0.758 55.519 56.400 -0.205 0.000 0.764 32 E CB 2.733 32.353 29.700 -0.134 0.000 1.252 32 E HN 0.915 nan 8.360 nan 0.000 0.446 33 G N 1.112 109.786 108.800 -0.210 0.000 2.399 33 G HA2 0.315 4.278 3.960 0.005 0.000 0.256 33 G HA3 0.315 4.278 3.960 0.005 0.000 0.256 33 G C -1.710 173.072 174.900 -0.198 0.000 1.236 33 G CA -0.630 44.339 45.100 -0.218 0.000 0.914 33 G HN 0.593 nan 8.290 nan 0.000 0.482 34 E N -1.346 118.711 120.200 -0.237 0.000 2.412 34 E HA 0.626 4.979 4.350 0.005 0.000 0.279 34 E C -0.498 175.855 176.600 -0.411 0.000 0.984 34 E CA -0.921 55.325 56.400 -0.257 0.000 0.788 34 E CB 1.958 31.568 29.700 -0.150 0.000 1.277 34 E HN 1.229 nan 8.360 nan 0.000 0.455 35 G N 0.410 108.841 108.800 -0.615 0.000 2.524 35 G HA2 0.486 4.449 3.960 0.005 0.000 0.310 35 G HA3 0.486 4.449 3.960 0.005 0.000 0.310 35 G C -1.557 173.232 174.900 -0.184 0.000 1.279 35 G CA -0.469 44.102 45.100 -0.881 0.000 0.974 35 G HN 0.434 nan 8.290 nan 0.000 0.484 36 D N 1.121 121.572 120.400 0.086 0.000 2.346 36 D HA 0.450 5.093 4.640 0.005 0.000 0.255 36 D C 1.106 177.619 176.300 0.354 0.000 1.276 36 D CA -0.138 54.037 54.000 0.292 0.000 0.941 36 D CB 1.363 42.346 40.800 0.305 0.000 1.199 36 D HN 0.371 nan 8.370 nan 0.000 0.537 37 A N 2.166 125.257 122.820 0.452 0.000 2.070 37 A HA -0.115 4.208 4.320 0.005 0.000 0.220 37 A C 1.963 179.623 177.584 0.126 0.000 1.159 37 A CA 1.473 53.701 52.037 0.318 0.000 0.656 37 A CB -0.324 18.839 19.000 0.272 0.000 0.800 37 A HN 0.532 nan 8.150 nan 0.000 0.453 38 T N -1.189 113.369 114.554 0.006 0.000 2.803 38 T HA -0.171 4.182 4.350 0.005 0.000 0.269 38 T C 0.860 175.253 174.700 -0.511 0.000 1.052 38 T CA 1.862 63.762 62.100 -0.333 0.000 1.136 38 T CB -0.393 68.111 68.868 -0.606 0.000 0.864 38 T HN 0.706 nan 8.240 nan 0.000 0.467 39 Y N -0.539 119.852 120.300 0.151 0.000 2.557 39 Y HA 0.470 5.023 4.550 0.005 0.000 0.247 39 Y C 1.593 177.626 175.900 0.222 0.000 1.164 39 Y CA -0.735 57.462 58.100 0.163 0.000 1.218 39 Y CB 0.067 38.634 38.460 0.177 0.000 1.210 39 Y HN 0.182 nan 8.280 nan 0.000 0.529 40 G N 1.573 110.532 108.800 0.264 0.000 2.283 40 G HA2 -0.354 3.609 3.960 0.005 0.000 0.280 40 G HA3 -0.354 3.609 3.960 0.005 0.000 0.280 40 G C 0.109 175.143 174.900 0.223 0.000 1.029 40 G CA 0.533 45.773 45.100 0.234 0.000 0.840 40 G HN 0.370 nan 8.290 nan 0.000 0.505 41 K N -0.292 120.211 120.400 0.171 0.000 2.274 41 K HA 0.731 5.054 4.320 0.005 0.000 0.262 41 K C -0.144 176.346 176.600 -0.182 0.000 0.961 41 K CA -0.925 55.303 56.287 -0.098 0.000 0.833 41 K CB 0.729 33.247 32.500 0.029 0.000 1.102 41 K HN 0.156 nan 8.250 nan 0.000 0.436 42 L N 3.267 124.300 121.223 -0.317 0.000 2.362 42 L HA 0.473 4.816 4.340 0.005 0.000 0.275 42 L C -0.561 176.135 176.870 -0.289 0.000 0.998 42 L CA -0.827 53.838 54.840 -0.292 0.000 0.820 42 L CB 2.240 44.170 42.059 -0.214 0.000 1.270 42 L HN 0.740 nan 8.230 nan 0.000 0.415 43 T N 1.408 115.808 114.554 -0.257 0.000 2.840 43 T HA 0.816 5.169 4.350 0.005 0.000 0.287 43 T C -0.706 173.856 174.700 -0.231 0.000 0.991 43 T CA -0.638 61.331 62.100 -0.217 0.000 0.964 43 T CB 1.306 70.066 68.868 -0.180 0.000 0.954 43 T HN 0.324 nan 8.240 nan 0.000 0.438 44 L N 1.829 122.906 121.223 -0.244 0.000 2.434 44 L HA 0.684 5.027 4.340 0.005 0.000 0.260 44 L C -0.588 176.015 176.870 -0.445 0.000 0.983 44 L CA -0.988 53.608 54.840 -0.406 0.000 0.820 44 L CB 2.835 44.584 42.059 -0.516 0.000 1.361 44 L HN 0.658 nan 8.230 nan 0.000 0.410 45 K N 1.846 121.920 120.400 -0.543 0.000 2.463 45 K HA 0.619 4.942 4.320 0.005 0.000 0.255 45 K C -1.799 174.482 176.600 -0.532 0.000 0.942 45 K CA -0.390 55.663 56.287 -0.391 0.000 0.814 45 K CB 1.161 33.542 32.500 -0.198 0.000 1.122 45 K HN 0.327 nan 8.250 nan 0.000 0.425 46 F N 4.612 124.517 119.950 -0.075 0.000 2.450 46 F HA 0.524 5.054 4.527 0.005 0.000 0.332 46 F C 0.110 175.920 175.800 0.017 0.000 1.093 46 F CA -0.862 57.134 58.000 -0.007 0.000 1.003 46 F CB 1.400 40.412 39.000 0.021 0.000 1.151 46 F HN 0.219 nan 8.300 nan 0.000 0.474 47 I N 2.333 123.118 120.570 0.358 0.000 2.498 47 I HA 0.239 4.412 4.170 0.005 0.000 0.290 47 I C -0.902 175.497 176.117 0.470 0.000 1.032 47 I CA -0.788 60.723 61.300 0.351 0.000 1.073 47 I CB 1.917 40.026 38.000 0.182 0.000 1.251 47 I HN 0.576 nan 8.210 nan 0.000 0.426 48 C N 5.033 124.656 119.300 0.537 0.000 2.555 48 C HA 0.218 4.681 4.460 0.005 0.000 0.385 48 C C 1.782 176.907 174.990 0.225 0.000 1.296 48 C CA -0.033 59.194 59.018 0.348 0.000 1.757 48 C CB -0.648 27.233 27.740 0.234 0.000 2.445 48 C HN 0.966 nan 8.230 nan 0.000 0.571 49 T N 0.729 115.393 114.554 0.184 0.000 3.107 49 T HA -0.018 4.335 4.350 0.005 0.000 0.249 49 T C 1.145 175.906 174.700 0.100 0.000 1.096 49 T CA 0.996 63.172 62.100 0.127 0.000 1.012 49 T CB -0.330 68.601 68.868 0.105 0.000 0.977 49 T HN 0.833 nan 8.240 nan 0.000 0.527 50 T N -2.301 112.321 114.554 0.113 0.000 3.069 50 T HA 0.629 4.982 4.350 0.005 0.000 0.252 50 T C 1.298 176.043 174.700 0.076 0.000 1.053 50 T CA 0.155 62.309 62.100 0.091 0.000 0.964 50 T CB 0.331 69.264 68.868 0.110 0.000 1.005 50 T HN 0.792 nan 8.240 nan 0.000 0.532 51 G N 1.696 110.542 108.800 0.078 0.000 2.254 51 G HA2 0.019 3.982 3.960 0.005 0.000 0.193 51 G HA3 0.019 3.982 3.960 0.005 0.000 0.193 51 G C -1.590 173.335 174.900 0.041 0.000 1.233 51 G CA -0.989 44.144 45.100 0.054 0.000 1.290 51 G HN 0.315 nan 8.290 nan 0.000 0.517 52 K N 0.705 121.103 120.400 -0.005 0.000 2.276 52 K HA 0.533 4.856 4.320 0.005 0.000 0.283 52 K C 0.017 176.529 176.600 -0.146 0.000 1.044 52 K CA -0.641 55.611 56.287 -0.059 0.000 0.944 52 K CB 1.497 33.944 32.500 -0.088 0.000 1.012 52 K HN 0.501 nan 8.250 nan 0.000 0.472 53 L N 6.255 127.328 121.223 -0.251 0.000 2.462 53 L HA 0.078 4.421 4.340 0.005 0.000 0.272 53 L C -1.410 175.177 176.870 -0.472 0.000 1.166 53 L CA -0.810 53.707 54.840 -0.538 0.000 0.880 53 L CB 0.542 42.064 42.059 -0.895 0.000 1.142 53 L HN 0.478 nan 8.230 nan 0.000 0.473 54 P HA 0.034 nan 4.420 nan 0.000 0.249 54 P C -0.532 176.471 177.300 -0.495 0.000 1.229 54 P CA 0.391 63.222 63.100 -0.450 0.000 0.788 54 P CB 0.070 31.465 31.700 -0.507 0.000 1.072 55 V N -5.172 114.374 119.914 -0.614 0.000 3.102 55 V HA 0.715 4.838 4.120 0.005 0.000 0.312 55 V C -3.226 172.561 176.094 -0.511 0.000 1.135 55 V CA -3.370 58.532 62.300 -0.663 0.000 1.022 55 V CB 1.551 33.024 31.823 -0.583 0.000 1.056 55 V HN -0.355 nan 8.190 nan 0.000 0.436 56 P HA 0.215 nan 4.420 nan 0.000 0.271 56 P C -0.075 177.168 177.300 -0.096 0.000 1.216 56 P CA 0.195 63.205 63.100 -0.149 0.000 0.771 56 P CB 0.409 32.039 31.700 -0.117 0.000 0.864 57 W N 4.448 125.781 121.300 0.055 0.000 2.304 57 W HA -0.174 4.489 4.660 0.005 0.000 0.315 57 W C -0.635 175.927 176.519 0.072 0.000 1.233 57 W CA 1.545 58.935 57.345 0.075 0.000 1.261 57 W CB -2.454 27.136 29.460 0.216 0.000 1.150 57 W HN 0.540 nan 8.180 nan 0.000 0.494 58 P HA -0.186 nan 4.420 nan 0.000 0.219 58 P C 1.552 179.084 177.300 0.387 0.000 1.146 58 P CA 2.693 66.010 63.100 0.362 0.000 0.808 58 P CB -0.581 31.317 31.700 0.331 0.000 0.779 59 T N -3.836 110.796 114.554 0.130 0.000 3.072 59 T HA -0.011 4.342 4.350 0.005 0.000 0.266 59 T C 1.453 176.440 174.700 0.479 0.000 1.127 59 T CA 0.781 63.032 62.100 0.253 0.000 1.107 59 T CB -0.907 68.024 68.868 0.105 0.000 0.910 59 T HN 0.087 nan 8.240 nan 0.000 0.513 60 L N 0.248 121.649 121.223 0.296 0.000 2.640 60 L HA 0.267 4.610 4.340 0.005 0.000 0.230 60 L C 2.388 179.349 176.870 0.152 0.000 1.123 60 L CA -0.114 54.851 54.840 0.209 0.000 0.900 60 L CB -0.007 42.091 42.059 0.065 0.000 1.146 60 L HN 0.125 nan 8.230 nan 0.000 0.484 61 V N 0.614 120.628 119.914 0.167 0.000 2.332 61 V HA -0.305 3.818 4.120 0.005 0.000 0.248 61 V C 2.759 178.878 176.094 0.042 0.000 1.055 61 V CA 2.726 64.999 62.300 -0.045 0.000 1.038 61 V CB -0.819 30.759 31.823 -0.408 0.000 0.651 61 V HN 0.663 nan 8.190 nan 0.000 0.450 62 T N -3.451 111.252 114.554 0.249 0.000 2.867 62 T HA -0.176 4.177 4.350 0.005 0.000 0.268 62 T C 1.764 176.619 174.700 0.258 0.000 1.057 62 T CA 1.822 64.099 62.100 0.294 0.000 1.136 62 T CB -0.560 68.603 68.868 0.492 0.000 0.874 62 T HN 0.448 nan 8.240 nan 0.000 0.466 63 T N 1.987 116.686 114.554 0.241 0.000 2.770 63 T HA 0.238 4.591 4.350 0.005 0.000 0.263 63 T C 0.993 175.755 174.700 0.103 0.000 1.039 63 T CA 0.495 62.702 62.100 0.178 0.000 1.142 63 T CB -0.405 68.554 68.868 0.152 0.000 0.868 63 T HN 0.300 nan 8.240 nan 0.000 0.435 69 Q N 0.362 120.061 119.800 -0.168 0.000 2.515 69 Q HA -0.028 4.315 4.340 0.005 0.000 0.212 69 Q C 2.079 177.748 176.000 -0.552 0.000 0.970 69 Q CA 1.594 57.087 55.803 -0.517 0.000 0.941 69 Q CB -0.080 27.975 28.738 -1.139 0.000 0.998 69 Q HN 1.102 nan 8.270 nan 0.000 0.518 70 C N -1.467 117.629 119.300 -0.340 0.000 2.422 70 C HA -0.004 4.459 4.460 0.005 0.000 0.286 70 C C 1.522 176.078 174.990 -0.725 0.000 1.412 70 C CA -0.248 58.488 59.018 -0.470 0.000 1.786 70 C CB -1.290 26.151 27.740 -0.498 0.000 1.835 70 C HN 0.269 nan 8.230 nan 0.000 0.533 71 F N 2.034 121.905 119.950 -0.133 0.000 2.732 71 F HA 0.231 4.761 4.527 0.005 0.000 0.303 71 F C 1.507 177.301 175.800 -0.011 0.000 1.110 71 F CA -0.115 57.868 58.000 -0.028 0.000 1.355 71 F CB -0.500 38.529 39.000 0.049 0.000 1.081 71 F HN 0.022 nan 8.300 nan 0.000 0.565 72 S N 0.990 116.737 115.700 0.078 0.000 2.563 72 S HA 0.029 4.502 4.470 0.005 0.000 0.284 72 S C 0.574 175.256 174.600 0.136 0.000 1.331 72 S CA -0.480 57.777 58.200 0.094 0.000 1.047 72 S CB 0.452 63.718 63.200 0.110 0.000 0.859 72 S HN 0.287 nan 8.310 nan 0.000 0.514 73 R N 2.038 122.581 120.500 0.071 0.000 2.248 73 R HA 0.156 4.499 4.340 0.005 0.000 0.328 73 R C -1.502 174.782 176.300 -0.027 0.000 1.067 73 R CA -0.180 55.955 56.100 0.058 0.000 0.924 73 R CB 0.110 30.434 30.300 0.039 0.000 1.013 73 R HN 0.563 nan 8.270 nan 0.000 0.454 74 Y N 6.487 126.755 120.300 -0.054 0.000 2.383 74 Y HA 0.272 4.825 4.550 0.005 0.000 0.344 74 Y C -1.744 174.090 175.900 -0.109 0.000 0.986 74 Y CA -2.311 55.733 58.100 -0.093 0.000 1.175 74 Y CB 1.190 39.593 38.460 -0.096 0.000 1.152 74 Y HN 0.587 nan 8.280 nan 0.000 0.511 75 P HA -0.081 nan 4.420 nan 0.000 0.266 75 P C 0.510 177.770 177.300 -0.067 0.000 1.193 75 P CA 0.322 63.382 63.100 -0.067 0.000 0.770 75 P CB 0.838 32.468 31.700 -0.116 0.000 0.836 76 D N 1.366 121.776 120.400 0.016 0.000 2.133 76 D HA -0.269 4.374 4.640 0.005 0.000 0.195 76 D C 1.493 177.808 176.300 0.024 0.000 0.997 76 D CA 1.333 55.350 54.000 0.027 0.000 0.840 76 D CB -0.193 40.639 40.800 0.053 0.000 0.947 76 D HN 0.573 nan 8.370 nan 0.000 0.452 77 H N -0.665 118.421 119.070 0.027 0.000 2.559 77 H HA 0.023 4.582 4.556 0.005 0.000 0.273 77 H C 1.101 176.471 175.328 0.070 0.000 1.000 77 H CA 0.590 56.658 56.048 0.033 0.000 1.195 77 H CB -0.255 29.521 29.762 0.024 0.000 1.368 77 H HN 0.336 nan 8.280 nan 0.000 0.592 78 M N 0.268 119.658 119.600 -0.351 0.000 2.347 78 M HA 0.152 4.634 4.480 0.005 0.000 0.302 78 M C 1.485 177.805 176.300 0.033 0.000 1.051 78 M CA -0.118 55.125 55.300 -0.094 0.000 0.988 78 M CB 0.682 33.151 32.600 -0.218 0.000 1.475 78 M HN 0.003 nan 8.290 nan 0.000 0.530 79 K N 1.289 121.664 120.400 -0.043 0.000 2.281 79 K HA -0.146 4.177 4.320 0.005 0.000 0.203 79 K C 1.946 178.430 176.600 -0.192 0.000 1.046 79 K CA 1.035 57.270 56.287 -0.087 0.000 0.938 79 K CB 0.049 32.511 32.500 -0.064 0.000 0.737 79 K HN 0.467 nan 8.250 nan 0.000 0.458 80 Q N -0.062 119.583 119.800 -0.259 0.000 2.515 80 Q HA -0.128 4.215 4.340 0.005 0.000 0.212 80 Q C 0.457 176.149 176.000 -0.513 0.000 0.970 80 Q CA 1.220 56.799 55.803 -0.373 0.000 0.941 80 Q CB 0.001 28.494 28.738 -0.408 0.000 0.998 80 Q HN 0.487 nan 8.270 nan 0.000 0.518 81 H N 0.291 119.256 119.070 -0.176 0.000 2.549 81 H HA 0.171 4.730 4.556 0.005 0.000 0.279 81 H C -0.420 174.704 175.328 -0.340 0.000 1.018 81 H CA -0.122 55.811 56.048 -0.191 0.000 1.175 81 H CB 0.621 30.223 29.762 -0.267 0.000 1.485 81 H HN 0.233 nan 8.280 nan 0.000 0.543 82 D N 0.916 121.005 120.400 -0.518 0.000 2.494 82 D HA -0.054 4.589 4.640 0.005 0.000 0.217 82 D C 1.076 177.115 176.300 -0.435 0.000 1.153 82 D CA -0.522 52.939 54.000 -0.899 0.000 0.954 82 D CB -0.387 39.735 40.800 -1.129 0.000 1.034 82 D HN 0.050 nan 8.370 nan 0.000 0.518 83 F N 3.324 122.995 119.950 -0.464 0.000 2.095 83 F HA -0.201 4.329 4.527 0.004 0.000 0.298 83 F C 1.232 176.782 175.800 -0.416 0.000 1.104 83 F CA 1.538 59.266 58.000 -0.454 0.000 1.232 83 F CB -0.277 38.353 39.000 -0.617 0.000 0.987 83 F HN 0.222 nan 8.300 nan 0.000 0.475 84 F N 1.059 120.814 119.950 -0.325 0.000 2.095 84 F HA -0.176 4.354 4.527 0.005 0.000 0.298 84 F C 2.407 177.992 175.800 -0.358 0.000 1.104 84 F CA 1.910 59.652 58.000 -0.430 0.000 1.232 84 F CB -1.062 37.810 39.000 -0.214 0.000 0.987 84 F HN -0.107 nan 8.300 nan 0.000 0.475 85 K N 0.091 120.362 120.400 -0.216 0.000 2.148 85 K HA -0.105 4.218 4.320 0.005 0.000 0.204 85 K C 2.235 178.767 176.600 -0.113 0.000 1.050 85 K CA 1.378 57.525 56.287 -0.233 0.000 0.942 85 K CB -0.396 31.887 32.500 -0.360 0.000 0.724 85 K HN 0.320 nan 8.250 nan 0.000 0.446 86 S N 0.765 116.315 115.700 -0.249 0.000 2.447 86 S HA -0.064 4.409 4.470 0.005 0.000 0.233 86 S C 2.028 176.498 174.600 -0.215 0.000 1.006 86 S CA 0.879 58.949 58.200 -0.217 0.000 0.957 86 S CB -0.070 62.977 63.200 -0.254 0.000 0.773 86 S HN 0.262 nan 8.310 nan 0.000 0.507 87 A N 0.974 123.607 122.820 -0.313 0.000 2.208 87 A HA 0.403 4.726 4.320 0.005 0.000 0.209 87 A C 1.017 178.614 177.584 0.022 0.000 1.161 87 A CA 0.146 52.066 52.037 -0.194 0.000 0.782 87 A CB -0.311 18.538 19.000 -0.253 0.000 0.816 87 A HN 0.493 nan 8.150 nan 0.000 0.477 88 M N -0.123 119.537 119.600 0.099 0.000 2.291 88 M HA 0.237 4.720 4.480 0.005 0.000 0.324 88 M C -1.695 174.665 176.300 0.100 0.000 1.148 88 M CA -2.423 53.007 55.300 0.216 0.000 1.104 88 M CB 0.143 33.029 32.600 0.475 0.000 1.483 88 M HN -0.053 nan 8.290 nan 0.000 0.467 89 P HA 0.022 nan 4.420 nan 0.000 0.240 89 P C 0.472 177.878 177.300 0.176 0.000 1.190 89 P CA 0.896 64.097 63.100 0.168 0.000 0.781 89 P CB 0.283 31.964 31.700 -0.033 0.000 0.931 90 E N 0.352 120.610 120.200 0.096 0.000 2.153 90 E HA 0.150 4.503 4.350 0.005 0.000 0.194 90 E C 1.343 177.988 176.600 0.074 0.000 0.988 90 E CA 1.307 57.752 56.400 0.075 0.000 0.811 90 E CB -0.615 29.116 29.700 0.051 0.000 0.746 90 E HN 0.337 nan 8.360 nan 0.000 0.466 91 G N -0.826 108.028 108.800 0.090 0.000 2.549 91 G HA2 -0.061 3.902 3.960 0.005 0.000 0.404 91 G HA3 -0.061 3.902 3.960 0.005 0.000 0.404 91 G C -1.205 173.773 174.900 0.131 0.000 1.292 91 G CA -0.560 44.565 45.100 0.041 0.000 0.935 91 G HN 0.259 nan 8.290 nan 0.000 0.512 92 Y N -3.170 117.193 120.300 0.105 0.000 2.588 92 Y HA 0.768 5.320 4.550 0.004 0.000 0.343 92 Y C -0.322 175.670 175.900 0.153 0.000 1.065 92 Y CA -1.612 56.584 58.100 0.160 0.000 1.038 92 Y CB 1.317 39.941 38.460 0.273 0.000 1.297 92 Y HN 0.732 nan 8.280 nan 0.000 0.467 93 V N 2.869 122.991 119.914 0.346 0.000 2.394 93 V HA 0.365 4.488 4.120 0.005 0.000 0.282 93 V C -0.534 175.753 176.094 0.321 0.000 1.031 93 V CA -0.526 61.916 62.300 0.238 0.000 0.881 93 V CB 1.244 33.158 31.823 0.151 0.000 0.982 93 V HN 0.847 nan 8.190 nan 0.000 0.451 94 Q N 3.982 123.961 119.800 0.298 0.000 2.322 94 Q HA 0.516 4.859 4.340 0.005 0.000 0.265 94 Q C -0.910 175.185 176.000 0.159 0.000 0.985 94 Q CA -0.522 55.450 55.803 0.282 0.000 0.849 94 Q CB 1.596 30.559 28.738 0.375 0.000 1.274 94 Q HN 0.798 nan 8.270 nan 0.000 0.449 95 E N 3.460 123.719 120.200 0.097 0.000 2.222 95 E HA 0.539 4.892 4.350 0.005 0.000 0.267 95 E C -1.061 175.549 176.600 0.016 0.000 0.884 95 E CA -0.778 55.653 56.400 0.051 0.000 0.764 95 E CB 2.120 31.832 29.700 0.020 0.000 1.169 95 E HN 0.418 nan 8.360 nan 0.000 0.413 96 R N 1.131 121.653 120.500 0.037 0.000 2.725 96 R HA 0.497 4.840 4.340 0.005 0.000 0.277 96 R C -1.060 175.252 176.300 0.020 0.000 0.987 96 R CA -0.826 55.284 56.100 0.016 0.000 0.901 96 R CB 2.477 32.821 30.300 0.073 0.000 1.207 96 R HN 0.392 nan 8.270 nan 0.000 0.463 97 T N 3.020 117.573 114.554 -0.002 0.000 2.786 97 T HA 0.485 4.838 4.350 0.005 0.000 0.283 97 T C -0.020 174.596 174.700 -0.140 0.000 0.992 97 T CA -0.452 61.647 62.100 -0.003 0.000 0.954 97 T CB 0.728 69.626 68.868 0.050 0.000 0.934 97 T HN 0.313 nan 8.240 nan 0.000 0.440 98 I N 2.901 123.349 120.570 -0.204 0.000 2.359 98 I HA 0.286 4.459 4.170 0.005 0.000 0.284 98 I C 0.125 175.971 176.117 -0.451 0.000 1.018 98 I CA -0.554 60.427 61.300 -0.531 0.000 1.173 98 I CB 1.348 38.962 38.000 -0.644 0.000 1.326 98 I HN 0.485 nan 8.210 nan 0.000 0.462 99 S N 6.452 121.889 115.700 -0.438 0.000 2.423 99 S HA 0.463 4.936 4.470 0.005 0.000 0.317 99 S C -0.362 174.012 174.600 -0.376 0.000 1.065 99 S CA -0.472 57.551 58.200 -0.294 0.000 1.111 99 S CB 0.094 63.185 63.200 -0.183 0.000 0.968 99 S HN 0.251 nan 8.310 nan 0.000 0.474 100 F N 3.013 122.863 119.950 -0.167 0.000 2.444 100 F HA 0.259 4.789 4.527 0.005 0.000 0.360 100 F C 0.937 176.675 175.800 -0.104 0.000 1.106 100 F CA -0.650 57.289 58.000 -0.102 0.000 1.170 100 F CB 0.537 39.501 39.000 -0.061 0.000 1.113 100 F HN 0.387 nan 8.300 nan 0.000 0.521 101 K N 3.831 124.266 120.400 0.059 0.000 2.484 101 K HA -0.077 4.246 4.320 0.005 0.000 0.280 101 K C 0.059 176.676 176.600 0.028 0.000 1.013 101 K CA 0.331 56.627 56.287 0.015 0.000 1.029 101 K CB 0.192 32.696 32.500 0.007 0.000 0.902 101 K HN 0.727 nan 8.250 nan 0.000 0.481 102 D N 1.592 121.988 120.400 -0.007 0.000 3.012 102 D HA -0.199 4.444 4.640 0.005 0.000 0.222 102 D C -0.512 175.773 176.300 -0.025 0.000 1.167 102 D CA 1.473 55.464 54.000 -0.014 0.000 0.854 102 D CB -0.627 40.173 40.800 0.000 0.000 1.107 102 D HN 0.739 nan 8.370 nan 0.000 0.421 103 D N -2.192 118.178 120.400 -0.050 0.000 3.103 103 D HA 0.536 5.179 4.640 0.005 0.000 0.337 103 D C 0.678 176.785 176.300 -0.322 0.000 1.356 103 D CA 0.251 54.177 54.000 -0.123 0.000 0.951 103 D CB 0.487 41.269 40.800 -0.030 0.000 1.438 103 D HN 0.004 nan 8.370 nan 0.000 0.562 104 G N -0.740 107.556 108.800 -0.839 0.000 2.516 104 G HA2 0.472 4.435 3.960 0.005 0.000 0.276 104 G HA3 0.472 4.435 3.960 0.005 0.000 0.276 104 G C -0.452 173.919 174.900 -0.882 0.000 1.390 104 G CA -0.210 44.066 45.100 -1.373 0.000 1.050 104 G HN 0.665 nan 8.290 nan 0.000 0.519 105 N N -2.817 115.546 118.700 -0.563 0.000 2.242 105 N HA 0.462 5.205 4.740 0.005 0.000 0.292 105 N C -1.793 173.965 175.510 0.413 0.000 1.125 105 N CA -0.846 52.207 53.050 0.005 0.000 0.783 105 N CB 1.591 40.063 38.487 -0.026 0.000 1.558 105 N HN 0.324 nan 8.380 nan 0.000 0.472 106 Y N 0.247 120.788 120.300 0.402 0.000 2.323 106 Y HA 0.477 5.030 4.550 0.005 0.000 0.331 106 Y C 0.123 176.101 175.900 0.129 0.000 1.092 106 Y CA -0.971 57.307 58.100 0.296 0.000 1.150 106 Y CB 1.375 40.018 38.460 0.305 0.000 1.200 106 Y HN 0.401 nan 8.280 nan 0.000 0.472 107 K N 1.900 122.464 120.400 0.273 0.000 2.323 107 K HA 0.564 4.887 4.320 0.005 0.000 0.259 107 K C -0.567 176.102 176.600 0.116 0.000 0.947 107 K CA -0.696 55.680 56.287 0.149 0.000 0.819 107 K CB 1.748 34.312 32.500 0.107 0.000 1.109 107 K HN 0.768 nan 8.250 nan 0.000 0.429 108 T N -0.115 114.497 114.554 0.097 0.000 2.907 108 T HA 0.532 4.885 4.350 0.005 0.000 0.292 108 T C -0.655 174.085 174.700 0.066 0.000 1.043 108 T CA -1.029 61.115 62.100 0.073 0.000 1.003 108 T CB 1.967 70.891 68.868 0.094 0.000 1.084 108 T HN 0.557 nan 8.240 nan 0.000 0.483 109 R N 0.983 121.515 120.500 0.053 0.000 2.538 109 R HA 0.711 5.054 4.340 0.005 0.000 0.292 109 R C -1.630 174.704 176.300 0.056 0.000 1.008 109 R CA -0.664 55.470 56.100 0.057 0.000 0.896 109 R CB 1.658 31.983 30.300 0.043 0.000 1.187 109 R HN 1.017 nan 8.270 nan 0.000 0.440 110 A N 3.627 126.494 122.820 0.078 0.000 2.414 110 A HA 0.479 4.802 4.320 0.005 0.000 0.306 110 A C -1.232 176.382 177.584 0.051 0.000 1.054 110 A CA -0.729 51.348 52.037 0.065 0.000 0.724 110 A CB 1.741 20.797 19.000 0.092 0.000 1.267 110 A HN 0.776 nan 8.150 nan 0.000 0.418 111 E N 1.076 121.282 120.200 0.009 0.000 2.129 111 E HA 0.492 4.845 4.350 0.005 0.000 0.268 111 E C -1.335 175.203 176.600 -0.103 0.000 0.900 111 E CA -0.547 55.836 56.400 -0.028 0.000 0.755 111 E CB 2.042 31.737 29.700 -0.008 0.000 1.117 111 E HN 0.365 nan 8.360 nan 0.000 0.410 112 V N 4.900 124.663 119.914 -0.252 0.000 2.378 112 V HA 0.425 4.548 4.120 0.005 0.000 0.288 112 V C -0.176 175.709 176.094 -0.348 0.000 1.016 112 V CA -0.575 61.502 62.300 -0.371 0.000 0.840 112 V CB 0.860 32.257 31.823 -0.710 0.000 0.994 112 V HN 0.665 nan 8.190 nan 0.000 0.431 113 K N 3.270 123.548 120.400 -0.203 0.000 2.615 113 K HA 0.599 4.922 4.320 0.005 0.000 0.291 113 K C -1.543 174.991 176.600 -0.110 0.000 1.017 113 K CA -0.945 55.285 56.287 -0.096 0.000 0.882 113 K CB 1.480 33.969 32.500 -0.018 0.000 1.522 113 K HN 0.195 nan 8.250 nan 0.000 0.412 114 F N 1.454 121.395 119.950 -0.015 0.000 2.412 114 F HA 0.215 4.744 4.527 0.004 0.000 0.348 114 F C 0.412 176.204 175.800 -0.013 0.000 1.102 114 F CA 0.128 58.119 58.000 -0.016 0.000 1.196 114 F CB 1.062 40.038 39.000 -0.040 0.000 1.144 114 F HN 0.302 nan 8.300 nan 0.000 0.541 115 E N 2.891 123.180 120.200 0.148 0.000 2.149 115 E HA 0.372 4.725 4.350 0.005 0.000 0.255 115 E C 0.665 177.336 176.600 0.119 0.000 0.888 115 E CA 0.008 56.469 56.400 0.101 0.000 0.742 115 E CB 1.147 30.875 29.700 0.047 0.000 1.164 115 E HN 0.822 nan 8.360 nan 0.000 0.422 116 G N 4.591 113.454 108.800 0.104 0.000 2.574 116 G HA2 -0.326 3.637 3.960 0.005 0.000 0.286 116 G HA3 -0.326 3.637 3.960 0.005 0.000 0.286 116 G C 0.308 175.291 174.900 0.139 0.000 1.212 116 G CA 0.248 45.396 45.100 0.079 0.000 0.979 116 G HN 0.542 nan 8.290 nan 0.000 0.557 117 D N 1.345 121.816 120.400 0.117 0.000 2.325 117 D HA 0.257 4.900 4.640 0.005 0.000 0.225 117 D C 0.757 177.235 176.300 0.297 0.000 1.096 117 D CA 0.883 54.979 54.000 0.160 0.000 0.844 117 D CB 0.176 41.008 40.800 0.053 0.000 0.925 117 D HN 0.309 nan 8.370 nan 0.000 0.513 118 T N 1.370 116.071 114.554 0.244 0.000 2.824 118 T HA 0.240 4.593 4.350 0.005 0.000 0.280 118 T C -0.082 174.572 174.700 -0.076 0.000 0.995 118 T CA -0.620 61.541 62.100 0.103 0.000 1.009 118 T CB 2.147 71.043 68.868 0.046 0.000 0.955 118 T HN -0.072 nan 8.240 nan 0.000 0.452 119 L N 5.170 126.252 121.223 -0.234 0.000 2.281 119 L HA 0.541 4.884 4.340 0.005 0.000 0.285 119 L C -0.925 175.844 176.870 -0.168 0.000 1.074 119 L CA -0.190 54.365 54.840 -0.475 0.000 0.817 119 L CB 0.515 42.392 42.059 -0.305 0.000 1.168 119 L HN 0.397 nan 8.230 nan 0.000 0.434 120 V N 5.290 125.106 119.914 -0.163 0.000 2.555 120 V HA 0.433 4.556 4.120 0.005 0.000 0.302 120 V C -0.171 175.889 176.094 -0.057 0.000 1.038 120 V CA -0.885 61.377 62.300 -0.065 0.000 0.887 120 V CB 2.045 33.843 31.823 -0.042 0.000 0.991 120 V HN 0.787 nan 8.190 nan 0.000 0.434 121 N N 3.688 122.386 118.700 -0.004 0.000 2.483 121 N HA 0.393 5.136 4.740 0.005 0.000 0.267 121 N C -0.737 174.791 175.510 0.030 0.000 0.998 121 N CA -0.505 52.551 53.050 0.010 0.000 0.918 121 N CB 1.183 39.706 38.487 0.059 0.000 1.215 121 N HN 0.588 nan 8.380 nan 0.000 0.500 122 R N 3.548 124.055 120.500 0.011 0.000 2.295 122 R HA 0.553 4.896 4.340 0.005 0.000 0.324 122 R C -0.458 175.853 176.300 0.018 0.000 0.968 122 R CA -0.519 55.591 56.100 0.016 0.000 0.837 122 R CB 1.097 31.400 30.300 0.005 0.000 1.133 122 R HN 0.525 nan 8.270 nan 0.000 0.450 123 I N 1.693 122.273 120.570 0.017 0.000 2.608 123 I HA 0.303 4.476 4.170 0.005 0.000 0.295 123 I C -0.357 175.746 176.117 -0.023 0.000 1.049 123 I CA -0.738 60.569 61.300 0.011 0.000 1.063 123 I CB 2.508 40.523 38.000 0.026 0.000 1.248 123 I HN 0.394 nan 8.210 nan 0.000 0.424 124 E N 5.724 125.910 120.200 -0.024 0.000 2.187 124 E HA 0.612 4.965 4.350 0.005 0.000 0.268 124 E C -1.309 175.256 176.600 -0.059 0.000 0.896 124 E CA -0.743 55.623 56.400 -0.058 0.000 0.766 124 E CB 3.111 32.787 29.700 -0.039 0.000 1.142 124 E HN 0.389 nan 8.360 nan 0.000 0.408 125 L N 2.965 124.115 121.223 -0.123 0.000 2.362 125 L HA 0.541 4.884 4.340 0.005 0.000 0.275 125 L C -1.280 175.524 176.870 -0.110 0.000 0.998 125 L CA -0.711 54.058 54.840 -0.119 0.000 0.820 125 L CB 1.127 43.065 42.059 -0.203 0.000 1.270 125 L HN 0.342 nan 8.230 nan 0.000 0.415 126 K N 3.392 123.788 120.400 -0.007 0.000 2.413 126 K HA 0.723 5.046 4.320 0.005 0.000 0.257 126 K C -0.738 175.976 176.600 0.191 0.000 0.946 126 K CA -0.388 55.931 56.287 0.053 0.000 0.823 126 K CB 1.886 34.421 32.500 0.059 0.000 1.109 126 K HN 0.693 nan 8.250 nan 0.000 0.427 127 G N 4.640 113.598 108.800 0.263 0.000 2.461 127 G HA2 0.673 4.636 3.960 0.005 0.000 0.323 127 G HA3 0.673 4.636 3.960 0.005 0.000 0.323 127 G C -0.812 174.390 174.900 0.503 0.000 1.229 127 G CA -0.812 44.655 45.100 0.611 0.000 0.941 127 G HN 0.714 nan 8.290 nan 0.000 0.477 128 I N -1.495 119.344 120.570 0.448 0.000 2.969 128 I HA 0.649 4.822 4.170 0.005 0.000 0.307 128 I C -0.520 175.622 176.117 0.042 0.000 1.149 128 I CA -1.037 60.408 61.300 0.242 0.000 1.008 128 I CB 2.646 40.718 38.000 0.121 0.000 1.232 128 I HN 0.446 nan 8.210 nan 0.000 0.435 129 D N 1.546 121.968 120.400 0.036 0.000 2.870 129 D HA -0.191 4.452 4.640 0.005 0.000 0.228 129 D C -0.648 175.533 176.300 -0.198 0.000 1.147 129 D CA 1.062 55.017 54.000 -0.075 0.000 0.757 129 D CB -1.058 39.672 40.800 -0.117 0.000 1.091 129 D HN 0.426 nan 8.370 nan 0.000 0.429 130 F N 0.902 120.863 119.950 0.018 0.000 2.429 130 F HA 0.185 4.715 4.527 0.005 0.000 0.348 130 F C 1.658 177.449 175.800 -0.015 0.000 1.109 130 F CA -0.003 57.986 58.000 -0.019 0.000 1.232 130 F CB 0.680 39.658 39.000 -0.035 0.000 1.157 130 F HN -0.387 nan 8.300 nan 0.000 0.564 131 K N 3.017 123.488 120.400 0.119 0.000 2.276 131 K HA 0.063 4.386 4.320 0.005 0.000 0.283 131 K C 0.914 177.560 176.600 0.076 0.000 1.044 131 K CA -0.519 55.809 56.287 0.068 0.000 0.944 131 K CB 0.902 33.419 32.500 0.029 0.000 1.012 131 K HN 0.572 nan 8.250 nan 0.000 0.472 132 E N 1.491 121.728 120.200 0.062 0.000 2.114 132 E HA -0.236 4.117 4.350 0.005 0.000 0.199 132 E C 0.332 176.947 176.600 0.025 0.000 1.008 132 E CA 1.696 58.127 56.400 0.051 0.000 0.810 132 E CB 0.070 29.799 29.700 0.048 0.000 0.739 132 E HN 0.577 nan 8.360 nan 0.000 0.456 133 D N -0.394 120.017 120.400 0.018 0.000 2.696 133 D HA 0.195 4.838 4.640 0.005 0.000 0.269 133 D C 0.169 176.470 176.300 0.002 0.000 1.319 133 D CA -0.038 53.967 54.000 0.007 0.000 0.826 133 D CB 0.191 40.997 40.800 0.011 0.000 1.086 133 D HN 0.067 nan 8.370 nan 0.000 0.481 134 G N -0.342 108.460 108.800 0.002 0.000 2.588 134 G HA2 -0.042 3.921 3.960 0.005 0.000 0.278 134 G HA3 -0.042 3.921 3.960 0.005 0.000 0.278 134 G C 1.074 175.954 174.900 -0.034 0.000 1.307 134 G CA -0.425 44.674 45.100 -0.002 0.000 1.016 134 G HN 0.159 nan 8.290 nan 0.000 0.503 135 N N -0.856 117.822 118.700 -0.037 0.000 2.396 135 N HA -0.065 4.678 4.740 0.005 0.000 0.180 135 N C 2.028 177.441 175.510 -0.162 0.000 1.028 135 N CA 0.607 53.620 53.050 -0.062 0.000 0.893 135 N CB 0.049 38.522 38.487 -0.023 0.000 0.967 135 N HN 0.363 nan 8.380 nan 0.000 0.440 136 I N 0.643 121.080 120.570 -0.223 0.000 2.368 136 I HA -0.065 4.108 4.170 0.005 0.000 0.238 136 I C 2.108 177.923 176.117 -0.504 0.000 1.076 136 I CA 0.620 61.666 61.300 -0.424 0.000 1.397 136 I CB -0.354 37.305 38.000 -0.569 0.000 1.141 136 I HN -0.060 nan 8.210 nan 0.000 0.430 137 L N 0.334 121.351 121.223 -0.343 0.000 2.376 137 L HA -0.009 4.334 4.340 0.005 0.000 0.219 137 L C 2.178 178.913 176.870 -0.224 0.000 1.133 137 L CA 0.951 55.592 54.840 -0.333 0.000 0.816 137 L CB -0.826 41.145 42.059 -0.146 0.000 0.933 137 L HN 0.396 nan 8.230 nan 0.000 0.449 138 G N -2.637 106.072 108.800 -0.152 0.000 2.920 138 G HA2 -0.083 3.880 3.960 0.005 0.000 0.208 138 G HA3 -0.083 3.880 3.960 0.005 0.000 0.208 138 G C 0.354 175.269 174.900 0.025 0.000 1.159 138 G CA -0.261 44.818 45.100 -0.035 0.000 0.784 138 G HN 0.544 nan 8.290 nan 0.000 0.535 139 H N -0.297 118.706 119.070 -0.111 0.000 2.672 139 H HA -0.113 4.446 4.556 0.005 0.000 0.325 139 H C 0.574 175.871 175.328 -0.052 0.000 1.158 139 H CA 1.265 57.255 56.048 -0.097 0.000 1.134 139 H CB -1.124 28.577 29.762 -0.101 0.000 1.553 139 H HN 0.492 nan 8.280 nan 0.000 0.419 140 K N 0.682 121.083 120.400 0.003 0.000 2.399 140 K HA 0.288 4.611 4.320 0.005 0.000 0.204 140 K C 0.702 177.321 176.600 0.030 0.000 1.023 140 K CA -0.035 56.265 56.287 0.023 0.000 1.127 140 K CB 1.140 33.645 32.500 0.009 0.000 0.856 140 K HN 0.161 nan 8.250 nan 0.000 0.514 141 L N 1.946 123.184 121.223 0.026 0.000 2.307 141 L HA 0.248 4.591 4.340 0.005 0.000 0.282 141 L C 0.354 177.287 176.870 0.105 0.000 1.051 141 L CA -0.637 54.233 54.840 0.049 0.000 0.804 141 L CB 1.103 43.156 42.059 -0.009 0.000 1.197 141 L HN 0.091 nan 8.230 nan 0.000 0.431 142 E N 1.009 121.278 120.200 0.115 0.000 2.404 142 E HA -0.045 4.308 4.350 0.005 0.000 0.261 142 E C -0.996 175.733 176.600 0.214 0.000 1.074 142 E CA -0.161 56.328 56.400 0.148 0.000 0.917 142 E CB 0.705 30.476 29.700 0.118 0.000 0.965 142 E HN 0.343 nan 8.360 nan 0.000 0.433 143 Y N 4.335 124.694 120.300 0.099 0.000 2.636 143 Y HA 0.094 4.647 4.550 0.005 0.000 0.334 143 Y C -0.819 175.157 175.900 0.127 0.000 1.286 143 Y CA -0.278 57.893 58.100 0.118 0.000 1.688 143 Y CB -0.869 37.640 38.460 0.082 0.000 1.662 143 Y HN 0.493 nan 8.280 nan 0.000 0.465 144 N N 0.907 119.620 118.700 0.021 0.000 3.106 144 N HA 0.349 5.092 4.740 0.005 0.000 0.253 144 N C -2.400 173.213 175.510 0.172 0.000 1.506 144 N CA -1.043 52.029 53.050 0.036 0.000 0.876 144 N CB 1.157 39.688 38.487 0.074 0.000 1.452 144 N HN 0.108 nan 8.380 nan 0.000 0.542 145 Y N -0.240 120.071 120.300 0.018 0.000 2.313 145 Y HA 0.412 4.965 4.550 0.005 0.000 0.320 145 Y C -1.309 174.633 175.900 0.069 0.000 1.171 145 Y CA -0.719 57.419 58.100 0.063 0.000 1.093 145 Y CB 1.302 39.794 38.460 0.053 0.000 1.224 145 Y HN 0.546 nan 8.280 nan 0.000 0.421 146 N N 2.393 121.032 118.700 -0.101 0.000 2.482 146 N HA 0.185 4.928 4.740 0.005 0.000 0.260 146 N C -0.370 175.215 175.510 0.126 0.000 1.236 146 N CA 0.023 53.071 53.050 -0.003 0.000 0.938 146 N CB 1.166 39.610 38.487 -0.072 0.000 1.128 146 N HN 0.501 nan 8.380 nan 0.000 0.448 147 S N 0.368 116.137 115.700 0.115 0.000 2.576 147 S HA 0.260 4.733 4.470 0.005 0.000 0.276 147 S C -0.030 174.639 174.600 0.116 0.000 1.339 147 S CA -0.273 57.988 58.200 0.102 0.000 1.039 147 S CB 0.171 63.397 63.200 0.043 0.000 0.902 147 S HN 0.800 nan 8.310 nan 0.000 0.516 148 H N -0.803 118.258 119.070 -0.016 0.000 2.981 148 H HA 0.583 5.142 4.556 0.005 0.000 0.327 148 H C -1.590 173.656 175.328 -0.137 0.000 1.342 148 H CA -1.127 54.881 56.048 -0.067 0.000 1.123 148 H CB 0.549 30.273 29.762 -0.062 0.000 1.851 148 H HN 0.369 nan 8.280 nan 0.000 0.531 149 N N 0.126 118.724 118.700 -0.170 0.000 2.456 149 N HA 0.421 5.164 4.740 0.005 0.000 0.296 149 N C -1.054 174.160 175.510 -0.493 0.000 1.102 149 N CA -0.709 52.090 53.050 -0.418 0.000 0.924 149 N CB 2.462 40.495 38.487 -0.757 0.000 1.186 149 N HN 0.416 nan 8.380 nan 0.000 0.492 150 V N 2.711 122.301 119.914 -0.540 0.000 2.347 150 V HA 0.291 4.414 4.120 0.005 0.000 0.280 150 V C -0.902 174.984 176.094 -0.345 0.000 1.021 150 V CA -0.604 61.384 62.300 -0.520 0.000 0.847 150 V CB -0.089 31.429 31.823 -0.508 0.000 0.990 150 V HN 0.471 nan 8.190 nan 0.000 0.444 151 Y N 5.143 125.509 120.300 0.111 0.000 2.341 151 Y HA 0.590 5.143 4.550 0.005 0.000 0.340 151 Y C 0.297 176.224 175.900 0.046 0.000 0.997 151 Y CA -0.509 57.642 58.100 0.085 0.000 1.149 151 Y CB 1.148 39.660 38.460 0.087 0.000 1.171 151 Y HN 0.449 nan 8.280 nan 0.000 0.494 152 I N 2.657 123.246 120.570 0.031 0.000 2.412 152 I HA 0.437 4.610 4.170 0.005 0.000 0.296 152 I C 0.018 176.104 176.117 -0.052 0.000 0.987 152 I CA -0.472 60.781 61.300 -0.079 0.000 1.180 152 I CB 2.071 39.883 38.000 -0.313 0.000 1.340 152 I HN 0.527 nan 8.210 nan 0.000 0.455 153 T N 4.366 118.916 114.554 -0.007 0.000 2.909 153 T HA 0.704 5.057 4.350 0.005 0.000 0.299 153 T C -0.603 174.080 174.700 -0.028 0.000 1.073 153 T CA -0.462 61.645 62.100 0.013 0.000 0.999 153 T CB 1.460 70.353 68.868 0.041 0.000 1.098 153 T HN 0.654 nan 8.240 nan 0.000 0.477 154 A N 2.383 125.197 122.820 -0.010 0.000 2.407 154 A HA 0.490 4.813 4.320 0.005 0.000 0.248 154 A C -0.015 177.540 177.584 -0.048 0.000 1.082 154 A CA -0.176 51.831 52.037 -0.049 0.000 0.785 154 A CB 0.148 19.146 19.000 -0.003 0.000 1.020 154 A HN 0.768 nan 8.150 nan 0.000 0.489 155 D N 1.093 121.441 120.400 -0.087 0.000 2.434 155 D HA 0.263 4.906 4.640 0.005 0.000 0.275 155 D C 0.711 176.985 176.300 -0.045 0.000 1.172 155 D CA -0.236 53.731 54.000 -0.055 0.000 0.916 155 D CB 0.396 41.155 40.800 -0.070 0.000 1.041 155 D HN 0.517 nan 8.370 nan 0.000 0.501 156 K N 0.842 121.231 120.400 -0.019 0.000 2.217 156 K HA -0.056 4.267 4.320 0.005 0.000 0.202 156 K C 1.652 178.251 176.600 -0.001 0.000 1.051 156 K CA 0.536 56.818 56.287 -0.008 0.000 0.952 156 K CB 0.385 32.888 32.500 0.004 0.000 0.736 156 K HN 0.380 nan 8.250 nan 0.000 0.453 157 Q N 0.958 120.759 119.800 0.001 0.000 2.181 157 Q HA -0.126 4.217 4.340 0.005 0.000 0.205 157 Q C 1.276 177.280 176.000 0.007 0.000 0.980 157 Q CA 1.217 57.025 55.803 0.007 0.000 0.862 157 Q CB -0.036 28.707 28.738 0.009 0.000 0.905 157 Q HN 0.258 nan 8.270 nan 0.000 0.429 158 K N 0.666 121.065 120.400 -0.001 0.000 2.387 158 K HA 0.026 4.349 4.320 0.005 0.000 0.198 158 K C 0.092 176.694 176.600 0.004 0.000 1.022 158 K CA -0.206 56.081 56.287 0.000 0.000 1.128 158 K CB 0.136 32.629 32.500 -0.012 0.000 0.853 158 K HN 0.087 nan 8.250 nan 0.000 0.523 159 N N 0.603 119.307 118.700 0.007 0.000 2.725 159 N HA -0.179 4.564 4.740 0.005 0.000 0.249 159 N C -0.361 175.170 175.510 0.034 0.000 1.103 159 N CA 1.081 54.152 53.050 0.036 0.000 0.707 159 N CB -0.884 37.641 38.487 0.065 0.000 1.043 159 N HN 0.492 nan 8.380 nan 0.000 0.553 160 G N -1.231 107.504 108.800 -0.109 0.000 2.896 160 G HA2 0.717 4.680 3.960 0.005 0.000 0.247 160 G HA3 0.717 4.680 3.960 0.005 0.000 0.247 160 G C -0.729 173.835 174.900 -0.561 0.000 1.187 160 G CA -0.236 44.619 45.100 -0.409 0.000 0.837 160 G HN 0.627 nan 8.290 nan 0.000 0.559 161 I N -2.705 117.427 120.570 -0.730 0.000 3.095 161 I HA 0.821 4.994 4.170 0.005 0.000 0.310 161 I C -1.358 174.573 176.117 -0.310 0.000 1.196 161 I CA -1.249 59.735 61.300 -0.527 0.000 0.985 161 I CB 2.621 40.197 38.000 -0.705 0.000 1.250 161 I HN 0.389 nan 8.210 nan 0.000 0.446 162 K N 2.336 122.641 120.400 -0.159 0.000 2.395 162 K HA 0.917 5.240 4.320 0.005 0.000 0.247 162 K C -1.171 175.449 176.600 0.034 0.000 0.973 162 K CA -0.905 55.341 56.287 -0.069 0.000 0.828 162 K CB 2.474 34.993 32.500 0.031 0.000 1.272 162 K HN 0.844 nan 8.250 nan 0.000 0.439 163 A N 1.660 124.546 122.820 0.110 0.000 2.498 163 A HA 0.708 5.031 4.320 0.005 0.000 0.298 163 A C -1.453 176.349 177.584 0.363 0.000 1.075 163 A CA -0.797 51.399 52.037 0.263 0.000 0.714 163 A CB 1.241 20.445 19.000 0.341 0.000 1.299 163 A HN 0.776 nan 8.150 nan 0.000 0.407 164 N N -0.520 118.448 118.700 0.446 0.000 2.235 164 N HA 0.853 5.596 4.740 0.005 0.000 0.293 164 N C -1.172 174.675 175.510 0.562 0.000 1.083 164 N CA -0.224 53.047 53.050 0.368 0.000 0.801 164 N CB 2.119 40.754 38.487 0.246 0.000 1.559 164 N HN 0.748 nan 8.380 nan 0.000 0.472 165 F N -1.891 118.176 119.950 0.196 0.000 2.829 165 F HA 0.500 5.030 4.527 0.005 0.000 0.319 165 F C -1.739 174.096 175.800 0.059 0.000 1.153 165 F CA -1.195 56.897 58.000 0.154 0.000 0.912 165 F CB 1.204 40.271 39.000 0.112 0.000 1.292 165 F HN 0.005 nan 8.300 nan 0.000 0.447 166 K N 2.491 122.987 120.400 0.159 0.000 2.323 166 K HA 0.604 4.927 4.320 0.005 0.000 0.259 166 K C -1.276 175.287 176.600 -0.062 0.000 0.947 166 K CA -0.848 55.437 56.287 -0.003 0.000 0.819 166 K CB 2.093 34.593 32.500 0.000 0.000 1.109 166 K HN 0.439 nan 8.250 nan 0.000 0.429 167 I N 3.171 123.628 120.570 -0.188 0.000 2.385 167 I HA 0.279 4.452 4.170 0.005 0.000 0.294 167 I C 0.218 176.113 176.117 -0.369 0.000 0.988 167 I CA -0.605 60.465 61.300 -0.384 0.000 1.265 167 I CB 1.321 39.018 38.000 -0.505 0.000 1.388 167 I HN 0.457 nan 8.210 nan 0.000 0.480 168 R N 5.435 125.719 120.500 -0.359 0.000 2.239 168 R HA 0.339 4.682 4.340 0.005 0.000 0.332 168 R C -0.615 175.515 176.300 -0.284 0.000 0.988 168 R CA -0.685 55.273 56.100 -0.236 0.000 0.859 168 R CB 0.927 31.154 30.300 -0.121 0.000 1.148 168 R HN 0.489 nan 8.270 nan 0.000 0.482 169 H N 1.959 120.995 119.070 -0.056 0.000 2.580 169 H HA 0.147 4.706 4.556 0.005 0.000 0.322 169 H C -0.017 175.304 175.328 -0.011 0.000 1.082 169 H CA -0.372 55.650 56.048 -0.043 0.000 1.383 169 H CB 0.974 30.767 29.762 0.053 0.000 1.450 169 H HN 0.335 nan 8.280 nan 0.000 0.505 170 N N 3.624 122.391 118.700 0.111 0.000 2.442 170 N HA 0.110 4.853 4.740 0.005 0.000 0.265 170 N C 0.413 175.976 175.510 0.088 0.000 1.138 170 N CA -0.049 53.048 53.050 0.077 0.000 0.956 170 N CB 1.036 39.559 38.487 0.060 0.000 1.067 170 N HN 0.436 nan 8.380 nan 0.000 0.474 171 I N 1.245 121.857 120.570 0.070 0.000 2.532 171 I HA 0.001 4.174 4.170 0.005 0.000 0.292 171 I C 1.911 178.059 176.117 0.051 0.000 1.014 171 I CA -0.475 60.860 61.300 0.059 0.000 1.340 171 I CB 0.948 38.977 38.000 0.049 0.000 1.422 171 I HN 0.571 nan 8.210 nan 0.000 0.528 172 E N 2.690 122.919 120.200 0.049 0.000 2.333 172 E HA -0.241 4.112 4.350 0.005 0.000 0.198 172 E C 0.439 177.061 176.600 0.037 0.000 1.007 172 E CA 1.159 57.587 56.400 0.046 0.000 0.845 172 E CB -0.257 29.470 29.700 0.044 0.000 0.766 172 E HN 0.768 nan 8.360 nan 0.000 0.507 173 D N -0.339 120.080 120.400 0.032 0.000 2.340 173 D HA 0.108 4.751 4.640 0.005 0.000 0.217 173 D C 1.299 177.614 176.300 0.025 0.000 1.081 173 D CA 0.433 54.448 54.000 0.026 0.000 0.842 173 D CB 0.501 41.314 40.800 0.022 0.000 0.934 173 D HN 0.316 nan 8.370 nan 0.000 0.511 174 G N -0.666 108.152 108.800 0.029 0.000 2.194 174 G HA2 -0.267 3.696 3.960 0.005 0.000 0.236 174 G HA3 -0.267 3.696 3.960 0.005 0.000 0.236 174 G C 0.435 175.350 174.900 0.025 0.000 0.987 174 G CA 0.295 45.411 45.100 0.026 0.000 0.635 174 G HN 0.598 nan 8.290 nan 0.000 0.520 175 S N -1.329 114.387 115.700 0.027 0.000 2.646 175 S HA 0.758 5.231 4.470 0.005 0.000 0.273 175 S C 0.271 174.891 174.600 0.033 0.000 1.168 175 S CA 0.301 58.517 58.200 0.026 0.000 1.013 175 S CB 1.403 64.618 63.200 0.024 0.000 1.098 175 S HN 0.931 nan 8.310 nan 0.000 0.544 176 V N 2.121 122.054 119.914 0.033 0.000 2.656 176 V HA 0.459 4.582 4.120 0.005 0.000 0.307 176 V C -0.867 175.262 176.094 0.059 0.000 1.051 176 V CA -0.698 61.626 62.300 0.040 0.000 0.893 176 V CB 1.675 33.508 31.823 0.016 0.000 0.999 176 V HN 0.829 nan 8.190 nan 0.000 0.426 177 Q N 3.567 123.428 119.800 0.102 0.000 2.398 177 Q HA 0.491 4.834 4.340 0.005 0.000 0.251 177 Q C -1.051 175.042 176.000 0.154 0.000 0.999 177 Q CA -0.306 55.588 55.803 0.152 0.000 0.874 177 Q CB 1.262 30.130 28.738 0.217 0.000 1.215 177 Q HN 0.655 nan 8.270 nan 0.000 0.470 178 L N 3.375 124.646 121.223 0.080 0.000 2.416 178 L HA 0.609 4.952 4.340 0.005 0.000 0.272 178 L C -0.808 176.057 176.870 -0.008 0.000 1.161 178 L CA 0.385 55.229 54.840 0.007 0.000 0.845 178 L CB 0.906 42.954 42.059 -0.018 0.000 1.119 178 L HN 0.745 nan 8.230 nan 0.000 0.464 179 A N 4.733 127.476 122.820 -0.128 0.000 2.483 179 A HA 0.403 4.726 4.320 0.005 0.000 0.308 179 A C -0.774 176.684 177.584 -0.210 0.000 1.291 179 A CA -0.753 51.071 52.037 -0.355 0.000 0.774 179 A CB -0.079 18.689 19.000 -0.387 0.000 1.134 179 A HN 0.703 nan 8.150 nan 0.000 0.471 180 D N 1.996 122.245 120.400 -0.251 0.000 2.383 180 D HA 0.230 4.873 4.640 0.005 0.000 0.252 180 D C -0.577 175.571 176.300 -0.254 0.000 1.166 180 D CA 0.917 54.810 54.000 -0.177 0.000 0.879 180 D CB 0.621 41.329 40.800 -0.154 0.000 1.164 180 D HN 0.549 nan 8.370 nan 0.000 0.462 181 H N 1.394 120.172 119.070 -0.487 0.000 2.481 181 H HA 0.246 4.805 4.556 0.005 0.000 0.333 181 H C -0.846 174.288 175.328 -0.323 0.000 1.066 181 H CA -0.515 55.186 56.048 -0.579 0.000 1.209 181 H CB 0.791 29.736 29.762 -1.363 0.000 1.445 181 H HN 0.295 nan 8.280 nan 0.000 0.488 182 Y N 2.118 122.307 120.300 -0.184 0.000 2.341 182 Y HA 0.386 4.939 4.550 0.004 0.000 0.338 182 Y C -0.676 175.220 175.900 -0.006 0.000 0.965 182 Y CA -1.096 56.959 58.100 -0.074 0.000 1.108 182 Y CB 1.340 39.764 38.460 -0.060 0.000 1.180 182 Y HN 0.730 nan 8.280 nan 0.000 0.458 183 E N 5.292 125.291 120.200 -0.334 0.000 2.293 183 E HA 0.365 4.718 4.350 0.005 0.000 0.270 183 E C -1.831 174.553 176.600 -0.359 0.000 0.879 183 E CA -0.757 55.508 56.400 -0.226 0.000 0.756 183 E CB 1.792 31.558 29.700 0.111 0.000 1.208 183 E HN 0.647 nan 8.360 nan 0.000 0.428 184 Q N 2.968 122.619 119.800 -0.248 0.000 2.347 184 Q HA 0.393 4.736 4.340 0.005 0.000 0.271 184 Q C -1.554 174.409 176.000 -0.062 0.000 1.064 184 Q CA -0.748 54.938 55.803 -0.194 0.000 0.800 184 Q CB 1.870 30.482 28.738 -0.210 0.000 1.304 184 Q HN 0.620 nan 8.270 nan 0.000 0.438 185 N N 1.813 120.450 118.700 -0.105 0.000 2.314 185 N HA 0.473 5.216 4.740 0.005 0.000 0.294 185 N C -1.131 174.349 175.510 -0.049 0.000 1.029 185 N CA -0.222 52.820 53.050 -0.014 0.000 0.845 185 N CB 2.216 40.650 38.487 -0.088 0.000 1.321 185 N HN 0.577 nan 8.380 nan 0.000 0.481 186 T N -1.633 113.027 114.554 0.177 0.000 2.916 186 T HA 0.501 4.854 4.350 0.005 0.000 0.298 186 T C -3.058 171.847 174.700 0.342 0.000 1.031 186 T CA -1.891 60.326 62.100 0.195 0.000 0.993 186 T CB 2.477 71.408 68.868 0.105 0.000 1.045 186 T HN 0.142 nan 8.240 nan 0.000 0.454 187 P HA 0.332 nan 4.420 nan 0.000 0.271 187 P C 0.528 177.935 177.300 0.177 0.000 1.218 187 P CA -0.529 62.735 63.100 0.274 0.000 0.780 187 P CB 1.093 32.906 31.700 0.188 0.000 0.901 188 I N 0.388 121.047 120.570 0.147 0.000 2.585 188 I HA 0.033 4.206 4.170 0.005 0.000 0.254 188 I C 1.662 177.822 176.117 0.072 0.000 1.129 188 I CA 0.790 62.149 61.300 0.098 0.000 1.455 188 I CB -0.520 37.527 38.000 0.079 0.000 1.111 188 I HN 0.419 nan 8.210 nan 0.000 0.433 189 G N 0.899 109.738 108.800 0.066 0.000 2.588 189 G HA2 0.113 4.076 3.960 0.005 0.000 0.281 189 G HA3 0.113 4.076 3.960 0.005 0.000 0.281 189 G C -0.141 174.784 174.900 0.043 0.000 1.236 189 G CA -0.050 45.077 45.100 0.045 0.000 0.969 189 G HN 0.378 nan 8.290 nan 0.000 0.504 190 D N -1.599 118.819 120.400 0.030 0.000 2.369 190 D HA 0.216 4.859 4.640 0.005 0.000 0.211 190 D C 1.269 177.580 176.300 0.019 0.000 1.077 190 D CA 0.039 54.055 54.000 0.027 0.000 0.842 190 D CB 0.193 41.006 40.800 0.021 0.000 0.947 190 D HN 0.533 nan 8.370 nan 0.000 0.509 191 G N 1.342 110.150 108.800 0.013 0.000 2.594 191 G HA2 0.388 4.351 3.960 0.005 0.000 0.243 191 G HA3 0.388 4.351 3.960 0.005 0.000 0.243 191 G C -1.969 172.932 174.900 0.002 0.000 1.229 191 G CA -1.023 44.078 45.100 0.002 0.000 0.843 191 G HN 0.051 nan 8.290 nan 0.000 0.578 192 P HA 0.266 nan 4.420 nan 0.000 0.271 192 P C -0.054 177.233 177.300 -0.022 0.000 1.218 192 P CA -0.131 62.966 63.100 -0.005 0.000 0.780 192 P CB 1.284 32.977 31.700 -0.011 0.000 0.901 193 V N 0.036 119.945 119.914 -0.007 0.000 3.046 193 V HA 0.532 4.655 4.120 0.005 0.000 0.316 193 V C -0.253 175.841 176.094 0.000 0.000 1.104 193 V CA -1.328 60.950 62.300 -0.037 0.000 1.006 193 V CB 1.619 33.438 31.823 -0.008 0.000 1.058 193 V HN 0.274 nan 8.190 nan 0.000 0.440 194 L N 2.526 123.732 121.223 -0.027 0.000 2.281 194 L HA 0.464 4.807 4.340 0.005 0.000 0.285 194 L C -0.550 176.377 176.870 0.095 0.000 1.074 194 L CA -0.256 54.574 54.840 -0.016 0.000 0.817 194 L CB 0.971 42.966 42.059 -0.106 0.000 1.168 194 L HN 0.508 nan 8.230 nan 0.000 0.434 195 L N 6.603 127.863 121.223 0.062 0.000 2.255 195 L HA 0.431 4.774 4.340 0.005 0.000 0.289 195 L C -1.944 174.981 176.870 0.091 0.000 1.046 195 L CA -1.714 53.166 54.840 0.066 0.000 0.816 195 L CB 0.922 43.005 42.059 0.040 0.000 1.197 195 L HN 0.395 nan 8.230 nan 0.000 0.427 196 P HA 0.222 nan 4.420 nan 0.000 0.279 196 P C -0.973 176.512 177.300 0.307 0.000 1.252 196 P CA -0.648 62.657 63.100 0.341 0.000 0.811 196 P CB 1.260 33.206 31.700 0.410 0.000 1.035 197 D N 0.698 121.324 120.400 0.377 0.000 2.368 197 D HA 0.077 4.720 4.640 0.005 0.000 0.240 197 D C 0.345 176.738 176.300 0.155 0.000 1.169 197 D CA 0.275 54.353 54.000 0.129 0.000 0.906 197 D CB 0.032 40.829 40.800 -0.005 0.000 1.187 197 D HN 0.245 nan 8.370 nan 0.000 0.435 198 N N 1.821 120.587 118.700 0.111 0.000 2.357 198 N HA 0.020 4.763 4.740 0.005 0.000 0.257 198 N C 0.203 175.824 175.510 0.184 0.000 1.250 198 N CA 0.609 53.732 53.050 0.122 0.000 0.862 198 N CB 0.162 38.703 38.487 0.091 0.000 1.066 198 N HN 0.490 nan 8.380 nan 0.000 0.468 199 H N -0.688 118.435 119.070 0.088 0.000 2.883 199 H HA 0.389 4.948 4.556 0.005 0.000 0.277 199 H C -1.306 174.140 175.328 0.196 0.000 1.451 199 H CA -0.849 55.241 56.048 0.070 0.000 1.157 199 H CB 0.706 30.407 29.762 -0.101 0.000 1.851 199 H HN 0.518 nan 8.280 nan 0.000 0.566 200 Y N -0.500 119.797 120.300 -0.005 0.000 2.644 200 Y HA 0.694 5.246 4.550 0.005 0.000 0.338 200 Y C -1.597 174.207 175.900 -0.160 0.000 1.119 200 Y CA -1.497 56.478 58.100 -0.208 0.000 1.060 200 Y CB 1.584 39.824 38.460 -0.365 0.000 1.294 200 Y HN 0.480 nan 8.280 nan 0.000 0.472 201 L N 2.596 123.757 121.223 -0.103 0.000 2.296 201 L HA 0.506 4.849 4.340 0.005 0.000 0.286 201 L C -0.061 176.739 176.870 -0.116 0.000 1.023 201 L CA -0.882 53.862 54.840 -0.160 0.000 0.812 201 L CB 1.855 43.826 42.059 -0.147 0.000 1.223 201 L HN 0.794 nan 8.230 nan 0.000 0.421 202 S N 2.291 117.934 115.700 -0.095 0.000 2.452 202 S HA 0.567 5.040 4.470 0.005 0.000 0.284 202 S C -0.128 174.386 174.600 -0.144 0.000 1.171 202 S CA -0.447 57.718 58.200 -0.058 0.000 1.064 202 S CB 0.590 63.815 63.200 0.043 0.000 0.967 202 S HN 0.711 nan 8.310 nan 0.000 0.484 203 T N 2.801 117.195 114.554 -0.266 0.000 2.893 203 T HA 0.729 5.082 4.350 0.005 0.000 0.291 203 T C -1.277 173.340 174.700 -0.139 0.000 1.028 203 T CA -0.865 61.099 62.100 -0.226 0.000 0.995 203 T CB 1.641 70.280 68.868 -0.381 0.000 1.051 203 T HN 0.538 nan 8.240 nan 0.000 0.470 204 Q N 1.047 120.853 119.800 0.010 0.000 2.347 204 Q HA 0.732 5.075 4.340 0.005 0.000 0.271 204 Q C -1.264 174.805 176.000 0.115 0.000 1.064 204 Q CA -0.637 55.224 55.803 0.097 0.000 0.800 204 Q CB 2.708 31.528 28.738 0.137 0.000 1.304 204 Q HN 0.786 nan 8.270 nan 0.000 0.438 205 S N 0.743 116.521 115.700 0.130 0.000 2.571 205 S HA 0.880 5.353 4.470 0.005 0.000 0.284 205 S C -1.381 173.262 174.600 0.072 0.000 1.128 205 S CA -0.849 57.379 58.200 0.047 0.000 0.970 205 S CB 1.717 64.860 63.200 -0.095 0.000 1.039 205 S HN 0.637 nan 8.310 nan 0.000 0.485 206 A N 3.527 126.359 122.820 0.020 0.000 2.304 206 A HA 0.759 5.082 4.320 0.005 0.000 0.314 206 A C -0.703 176.855 177.584 -0.044 0.000 1.187 206 A CA -0.632 51.415 52.037 0.017 0.000 0.810 206 A CB 0.378 19.405 19.000 0.045 0.000 1.183 206 A HN 0.793 nan 8.150 nan 0.000 0.487 207 L N 2.651 123.813 121.223 -0.101 0.000 2.307 207 L HA 0.703 5.046 4.340 0.005 0.000 0.282 207 L C 0.543 177.387 176.870 -0.042 0.000 1.051 207 L CA -0.309 54.398 54.840 -0.222 0.000 0.804 207 L CB 1.572 43.218 42.059 -0.689 0.000 1.197 207 L HN 0.914 nan 8.230 nan 0.000 0.431 208 S N 1.810 117.573 115.700 0.105 0.000 2.688 208 S HA 0.674 5.147 4.470 0.005 0.000 0.275 208 S C -1.259 173.450 174.600 0.182 0.000 1.175 208 S CA -1.145 57.180 58.200 0.208 0.000 0.818 208 S CB 2.596 65.853 63.200 0.095 0.000 1.157 208 S HN 0.378 nan 8.310 nan 0.000 0.482 209 K N 0.907 121.370 120.400 0.104 0.000 2.318 209 K HA 0.474 4.797 4.320 0.005 0.000 0.249 209 K C -1.555 175.177 176.600 0.220 0.000 0.942 209 K CA -0.564 55.780 56.287 0.096 0.000 0.808 209 K CB 1.689 34.166 32.500 -0.039 0.000 1.189 209 K HN 0.786 nan 8.250 nan 0.000 0.428 210 D N 3.519 124.181 120.400 0.437 0.000 2.325 210 D HA 0.100 4.743 4.640 0.005 0.000 0.251 210 D C -1.444 174.880 176.300 0.040 0.000 1.196 210 D CA -1.929 52.118 54.000 0.080 0.000 0.866 210 D CB 1.109 41.822 40.800 -0.145 0.000 1.101 210 D HN 0.106 nan 8.370 nan 0.000 0.476 211 P HA -0.041 nan 4.420 nan 0.000 0.234 211 P C 0.290 177.582 177.300 -0.013 0.000 1.167 211 P CA 0.390 63.498 63.100 0.015 0.000 0.763 211 P CB 0.533 32.237 31.700 0.007 0.000 0.835 212 N N -0.070 118.603 118.700 -0.046 0.000 2.236 212 N HA 0.023 4.766 4.740 0.005 0.000 0.196 212 N C 0.207 175.662 175.510 -0.091 0.000 1.114 212 N CA 0.258 53.274 53.050 -0.057 0.000 0.859 212 N CB 0.325 38.779 38.487 -0.055 0.000 0.982 212 N HN 0.220 nan 8.380 nan 0.000 0.493 213 E N 0.917 121.027 120.200 -0.150 0.000 2.134 213 E HA 0.215 4.568 4.350 0.005 0.000 0.278 213 E C 0.325 176.855 176.600 -0.116 0.000 0.959 213 E CA -0.159 56.093 56.400 -0.246 0.000 0.783 213 E CB 0.987 30.276 29.700 -0.685 0.000 1.095 213 E HN -0.116 nan 8.360 nan 0.000 0.399 214 K N 2.957 123.323 120.400 -0.056 0.000 2.356 214 K HA 0.184 4.507 4.320 0.005 0.000 0.195 214 K C 0.295 176.926 176.600 0.051 0.000 1.037 214 K CA 0.090 56.382 56.287 0.008 0.000 1.014 214 K CB 0.340 32.841 32.500 0.000 0.000 0.815 214 K HN 0.356 nan 8.250 nan 0.000 0.507 215 R N 1.502 122.026 120.500 0.040 0.000 2.679 215 R HA 0.025 4.368 4.340 0.005 0.000 0.269 215 R C -0.137 176.315 176.300 0.252 0.000 1.076 215 R CA -0.418 55.749 56.100 0.111 0.000 1.160 215 R CB 0.277 30.630 30.300 0.089 0.000 1.054 215 R HN -0.049 nan 8.270 nan 0.000 0.507 216 D N 1.831 122.389 120.400 0.262 0.000 2.383 216 D HA 0.027 4.670 4.640 0.005 0.000 0.252 216 D C -0.523 176.104 176.300 0.546 0.000 1.166 216 D CA 0.553 54.777 54.000 0.373 0.000 0.879 216 D CB 0.361 41.344 40.800 0.306 0.000 1.164 216 D HN 0.535 nan 8.370 nan 0.000 0.462 217 H N 1.444 120.609 119.070 0.157 0.000 2.981 217 H HA 0.503 5.062 4.556 0.005 0.000 0.327 217 H C -1.642 173.122 175.328 -0.940 0.000 1.342 217 H CA -1.135 54.742 56.048 -0.284 0.000 1.123 217 H CB 0.896 30.579 29.762 -0.132 0.000 1.851 217 H HN 0.415 nan 8.280 nan 0.000 0.531 218 M N 2.310 121.342 119.600 -0.947 0.000 2.277 218 M HA 0.417 4.900 4.480 0.005 0.000 0.282 218 M C -2.052 174.166 176.300 -0.138 0.000 1.074 218 M CA -0.732 54.164 55.300 -0.673 0.000 0.954 218 M CB 1.908 33.997 32.600 -0.851 0.000 1.672 218 M HN 0.384 nan 8.290 nan 0.000 0.471 219 V N 5.610 125.506 119.914 -0.029 0.000 2.439 219 V HA 0.560 4.683 4.120 0.005 0.000 0.282 219 V C -0.667 175.423 176.094 -0.007 0.000 1.039 219 V CA -0.595 61.704 62.300 -0.000 0.000 0.913 219 V CB 1.505 33.346 31.823 0.029 0.000 0.983 219 V HN 0.840 nan 8.190 nan 0.000 0.460 220 L N 5.612 126.824 121.223 -0.018 0.000 2.410 220 L HA 0.728 5.071 4.340 0.005 0.000 0.270 220 L C -1.281 175.541 176.870 -0.081 0.000 0.983 220 L CA -0.699 54.129 54.840 -0.020 0.000 0.822 220 L CB 1.875 43.989 42.059 0.092 0.000 1.285 220 L HN 0.638 nan 8.230 nan 0.000 0.409 221 L N 4.416 125.578 121.223 -0.101 0.000 2.349 221 L HA 0.605 4.948 4.340 0.005 0.000 0.278 221 L C -0.980 175.758 176.870 -0.220 0.000 0.996 221 L CA 0.200 54.930 54.840 -0.182 0.000 0.825 221 L CB 1.627 43.605 42.059 -0.135 0.000 1.243 221 L HN 0.729 nan 8.230 nan 0.000 0.412 222 E N 3.992 123.979 120.200 -0.355 0.000 2.293 222 E HA 0.527 4.880 4.350 0.005 0.000 0.270 222 E C -1.843 174.448 176.600 -0.515 0.000 0.879 222 E CA -0.622 55.609 56.400 -0.281 0.000 0.756 222 E CB 1.414 31.022 29.700 -0.152 0.000 1.208 222 E HN 0.547 nan 8.360 nan 0.000 0.428 223 F N 2.566 122.508 119.950 -0.014 0.000 2.507 223 F HA 0.505 5.035 4.527 0.005 0.000 0.325 223 F C -0.635 175.143 175.800 -0.037 0.000 1.116 223 F CA -0.811 57.184 58.000 -0.007 0.000 0.930 223 F CB 1.987 40.986 39.000 -0.001 0.000 1.146 223 F HN 0.133 nan 8.300 nan 0.000 0.447 224 V N 2.046 122.042 119.914 0.136 0.000 2.577 224 V HA 0.594 4.717 4.120 0.005 0.000 0.303 224 V C -0.692 175.405 176.094 0.004 0.000 1.042 224 V CA -0.642 61.669 62.300 0.019 0.000 0.872 224 V CB 2.090 33.895 31.823 -0.031 0.000 0.998 224 V HN 0.798 nan 8.190 nan 0.000 0.423 225 T N 3.437 117.950 114.554 -0.070 0.000 2.879 225 T HA 0.695 5.048 4.350 0.005 0.000 0.290 225 T C 0.063 174.597 174.700 -0.277 0.000 0.993 225 T CA -0.310 61.710 62.100 -0.133 0.000 0.975 225 T CB 1.761 70.579 68.868 -0.083 0.000 0.981 225 T HN 0.981 nan 8.240 nan 0.000 0.439 226 A N 2.447 124.985 122.820 -0.469 0.000 2.425 226 A HA 0.841 5.164 4.320 0.005 0.000 0.249 226 A C 0.393 177.674 177.584 -0.505 0.000 1.084 226 A CA -0.176 51.479 52.037 -0.637 0.000 0.781 226 A CB 0.013 18.170 19.000 -1.406 0.000 1.019 226 A HN 1.259 nan 8.150 nan 0.000 0.490 227 A N 0.074 122.530 122.820 -0.606 0.000 2.557 227 A HA 0.803 5.126 4.320 0.005 0.000 0.292 227 A C 0.631 177.825 177.584 -0.650 0.000 1.139 227 A CA -0.018 51.645 52.037 -0.625 0.000 0.665 227 A CB 0.151 18.688 19.000 -0.772 0.000 1.285 227 A HN 2.638 nan 8.150 nan 0.000 0.433 228 G N -1.365 107.244 108.800 -0.318 0.000 2.176 228 G HA2 -0.099 3.863 3.960 0.005 0.000 0.232 228 G HA3 -0.099 3.863 3.960 0.005 0.000 0.232 228 G C -0.141 174.790 174.900 0.052 0.000 0.986 228 G CA 0.291 45.402 45.100 0.019 0.000 0.643 228 G HN 1.102 nan 8.290 nan 0.000 0.522 229 I N 2.100 122.676 120.570 0.011 0.000 2.447 229 I HA 0.406 4.578 4.170 0.005 0.000 0.287 229 I C 0.654 176.889 176.117 0.196 0.000 1.023 229 I CA -0.638 60.696 61.300 0.057 0.000 1.083 229 I CB 2.037 39.998 38.000 -0.066 0.000 1.245 229 I HN 0.158 nan 8.210 nan 0.000 0.434 230 T N 0.000 114.623 114.554 0.115 0.000 3.816 230 T HA 0.000 4.353 4.350 0.005 0.000 0.228 230 T CA 0.000 62.109 62.100 0.015 0.000 1.349 230 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658