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 1qy3_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLTYGVQCFS RYPDHMKQHD FFKSAMPEGY VQEATISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.584 176.600 -0.027 0.000 0.988 3 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 3 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 4 G N 2.391 111.183 108.800 -0.013 0.000 2.448 4 G HA2 -0.269 3.678 3.960 -0.021 0.000 0.219 4 G HA3 -0.269 3.678 3.960 -0.021 0.000 0.219 4 G C 0.790 175.786 174.900 0.160 0.000 1.127 4 G CA 1.194 46.324 45.100 0.050 0.000 0.766 4 G HN 0.794 nan 8.290 nan 0.000 0.552 5 E N 0.710 120.966 120.200 0.094 0.000 2.268 5 E HA -0.108 4.229 4.350 -0.021 0.000 0.195 5 E C 1.772 178.472 176.600 0.166 0.000 0.995 5 E CA 1.075 57.561 56.400 0.142 0.000 0.836 5 E CB -0.334 29.373 29.700 0.013 0.000 0.763 5 E HN 0.555 nan 8.360 nan 0.000 0.491 6 E N 0.747 120.988 120.200 0.068 0.000 2.409 6 E HA -0.054 4.284 4.350 -0.021 0.000 0.198 6 E C 1.707 178.286 176.600 -0.034 0.000 1.024 6 E CA 0.539 56.948 56.400 0.014 0.000 0.861 6 E CB -0.021 29.664 29.700 -0.025 0.000 0.788 6 E HN 0.401 nan 8.360 nan 0.000 0.521 7 L N -0.546 120.627 121.223 -0.082 0.000 2.591 7 L HA 0.086 4.413 4.340 -0.021 0.000 0.228 7 L C 0.758 177.368 176.870 -0.434 0.000 1.133 7 L CA 0.237 54.864 54.840 -0.355 0.000 0.880 7 L CB 0.205 41.853 42.059 -0.685 0.000 1.033 7 L HN 0.090 nan 8.230 nan 0.000 0.450 8 F N -1.420 118.545 119.950 0.025 0.000 2.698 8 F HA 0.069 4.583 4.527 -0.022 0.000 0.304 8 F C 2.169 178.016 175.800 0.079 0.000 1.108 8 F CA 0.042 58.092 58.000 0.084 0.000 1.263 8 F CB -0.095 38.921 39.000 0.028 0.000 1.013 8 F HN -0.019 nan 8.300 nan 0.000 0.532 9 T N -2.578 112.072 114.554 0.159 0.000 2.962 9 T HA 0.194 4.532 4.350 -0.021 0.000 0.270 9 T C 1.212 175.976 174.700 0.106 0.000 1.088 9 T CA 0.945 63.107 62.100 0.105 0.000 1.127 9 T CB -0.193 68.708 68.868 0.054 0.000 0.883 9 T HN 0.226 nan 8.240 nan 0.000 0.493 10 G N 0.293 109.168 108.800 0.125 0.000 3.251 10 G HA2 0.559 4.507 3.960 -0.021 0.000 0.248 10 G HA3 0.559 4.507 3.960 -0.021 0.000 0.248 10 G C -1.162 173.846 174.900 0.179 0.000 1.320 10 G CA -0.769 44.411 45.100 0.133 0.000 0.982 10 G HN 0.197 nan 8.290 nan 0.000 0.575 11 V N 0.289 120.290 119.914 0.145 0.000 2.508 11 V HA 0.367 4.474 4.120 -0.021 0.000 0.281 11 V C -0.097 176.072 176.094 0.125 0.000 1.041 11 V CA -0.164 62.214 62.300 0.130 0.000 1.016 11 V CB 0.918 32.787 31.823 0.077 0.000 0.984 11 V HN 0.376 nan 8.190 nan 0.000 0.478 12 V N 7.873 127.883 119.914 0.160 0.000 2.487 12 V HA 0.410 4.517 4.120 -0.021 0.000 0.298 12 V C -2.165 173.968 176.094 0.065 0.000 1.028 12 V CA -1.769 60.642 62.300 0.185 0.000 0.860 12 V CB 2.240 34.309 31.823 0.409 0.000 0.991 12 V HN 0.742 nan 8.190 nan 0.000 0.427 13 P HA 0.369 nan 4.420 nan 0.000 0.271 13 P C -0.893 176.388 177.300 -0.031 0.000 1.216 13 P CA 0.044 63.131 63.100 -0.022 0.000 0.776 13 P CB 1.291 32.988 31.700 -0.006 0.000 0.881 14 I N 2.551 123.070 120.570 -0.086 0.000 2.569 14 I HA 0.430 4.587 4.170 -0.021 0.000 0.296 14 I C -0.018 176.055 176.117 -0.073 0.000 1.028 14 I CA -1.014 60.241 61.300 -0.075 0.000 1.082 14 I CB 1.958 39.885 38.000 -0.122 0.000 1.264 14 I HN 0.104 nan 8.210 nan 0.000 0.429 15 L N 5.991 127.189 121.223 -0.043 0.000 2.409 15 L HA 0.634 4.962 4.340 -0.021 0.000 0.272 15 L C -1.150 175.727 176.870 0.012 0.000 0.980 15 L CA -0.806 54.017 54.840 -0.027 0.000 0.826 15 L CB 2.228 44.274 42.059 -0.021 0.000 1.268 15 L HN 0.243 nan 8.230 nan 0.000 0.407 16 V N 2.403 122.351 119.914 0.056 0.000 2.531 16 V HA 0.513 4.620 4.120 -0.021 0.000 0.301 16 V C -0.627 175.551 176.094 0.140 0.000 1.034 16 V CA -0.650 61.733 62.300 0.138 0.000 0.865 16 V CB 2.153 34.177 31.823 0.335 0.000 0.995 16 V HN 0.595 nan 8.190 nan 0.000 0.424 17 E N 3.998 124.257 120.200 0.097 0.000 2.218 17 E HA 0.549 4.886 4.350 -0.021 0.000 0.263 17 E C -1.418 175.215 176.600 0.055 0.000 0.879 17 E CA -0.626 55.820 56.400 0.078 0.000 0.762 17 E CB 2.757 32.480 29.700 0.038 0.000 1.166 17 E HN 0.524 nan 8.360 nan 0.000 0.415 18 L N 2.625 123.883 121.223 0.059 0.000 2.365 18 L HA 0.567 4.895 4.340 -0.021 0.000 0.273 18 L C -1.198 175.616 176.870 -0.095 0.000 1.000 18 L CA -0.309 54.526 54.840 -0.008 0.000 0.819 18 L CB 1.660 43.735 42.059 0.026 0.000 1.284 18 L HN 0.158 nan 8.230 nan 0.000 0.418 19 D N 3.764 124.057 120.400 -0.178 0.000 2.492 19 D HA 0.703 5.331 4.640 -0.021 0.000 0.248 19 D C -0.397 175.630 176.300 -0.456 0.000 1.101 19 D CA -0.007 53.830 54.000 -0.273 0.000 0.840 19 D CB 2.111 42.814 40.800 -0.161 0.000 1.209 19 D HN 0.839 nan 8.370 nan 0.000 0.524 20 G N 0.557 108.833 108.800 -0.873 0.000 2.630 20 G HA2 0.537 4.485 3.960 -0.021 0.000 0.296 20 G HA3 0.537 4.485 3.960 -0.021 0.000 0.296 20 G C -1.414 173.064 174.900 -0.703 0.000 1.285 20 G CA -0.459 44.000 45.100 -1.069 0.000 0.958 20 G HN 0.285 nan 8.290 nan 0.000 0.479 21 D N -0.193 120.024 120.400 -0.305 0.000 2.470 21 D HA 0.338 4.966 4.640 -0.021 0.000 0.233 21 D C -1.378 174.983 176.300 0.101 0.000 1.372 21 D CA -0.203 53.778 54.000 -0.032 0.000 0.994 21 D CB 1.794 42.571 40.800 -0.039 0.000 1.377 21 D HN 0.188 nan 8.370 nan 0.000 0.586 22 V N 4.502 124.546 119.914 0.216 0.000 2.376 22 V HA 0.320 4.428 4.120 -0.021 0.000 0.287 22 V C 0.343 176.581 176.094 0.240 0.000 1.015 22 V CA -0.765 61.649 62.300 0.191 0.000 0.834 22 V CB 1.130 32.976 31.823 0.038 0.000 1.001 22 V HN 0.661 nan 8.190 nan 0.000 0.428 23 N N 4.073 122.912 118.700 0.232 0.000 2.708 23 N HA -0.215 4.512 4.740 -0.021 0.000 0.249 23 N C 1.163 176.686 175.510 0.022 0.000 1.097 23 N CA 1.873 55.034 53.050 0.185 0.000 0.710 23 N CB -1.041 37.601 38.487 0.257 0.000 1.032 23 N HN 1.436 nan 8.380 nan 0.000 0.551 24 G N -2.228 106.578 108.800 0.011 0.000 2.195 24 G HA2 -0.338 3.609 3.960 -0.021 0.000 0.246 24 G HA3 -0.338 3.609 3.960 -0.021 0.000 0.246 24 G C -0.193 174.636 174.900 -0.119 0.000 0.984 24 G CA 0.310 45.358 45.100 -0.086 0.000 0.633 24 G HN 0.690 nan 8.290 nan 0.000 0.525 25 H N 1.769 120.873 119.070 0.057 0.000 2.934 25 H HA 0.496 5.040 4.556 -0.020 0.000 0.273 25 H C 0.588 176.007 175.328 0.152 0.000 1.121 25 H CA 0.101 56.193 56.048 0.073 0.000 1.451 25 H CB 0.566 30.349 29.762 0.035 0.000 1.469 25 H HN 0.252 nan 8.280 nan 0.000 0.476 26 K N 3.904 124.419 120.400 0.191 0.000 2.218 26 K HA 0.357 4.665 4.320 -0.021 0.000 0.276 26 K C -0.704 176.036 176.600 0.234 0.000 1.022 26 K CA -0.441 55.924 56.287 0.129 0.000 0.946 26 K CB 0.922 33.441 32.500 0.032 0.000 1.000 26 K HN 0.477 nan 8.250 nan 0.000 0.468 27 F N -2.255 117.679 119.950 -0.028 0.000 2.713 27 F HA 0.562 5.066 4.527 -0.039 0.000 0.311 27 F C -1.173 174.607 175.800 -0.033 0.000 1.141 27 F CA -0.967 57.010 58.000 -0.039 0.000 0.939 27 F CB 1.445 40.395 39.000 -0.084 0.000 1.325 27 F HN 0.232 nan 8.300 nan 0.000 0.453 28 S N 1.006 116.787 115.700 0.136 0.000 2.541 28 S HA 0.814 5.272 4.470 -0.021 0.000 0.280 28 S C -1.481 173.240 174.600 0.201 0.000 1.112 28 S CA -0.741 57.494 58.200 0.058 0.000 0.925 28 S CB 2.077 65.298 63.200 0.034 0.000 1.067 28 S HN 0.645 nan 8.310 nan 0.000 0.479 29 V N 2.195 122.226 119.914 0.195 0.000 2.588 29 V HA 0.615 4.723 4.120 -0.021 0.000 0.304 29 V C -0.476 175.776 176.094 0.262 0.000 1.042 29 V CA -0.567 61.915 62.300 0.303 0.000 0.877 29 V CB 2.122 34.174 31.823 0.380 0.000 0.996 29 V HN 0.856 nan 8.190 nan 0.000 0.425 30 S N 2.455 118.321 115.700 0.277 0.000 2.478 30 S HA 0.802 5.259 4.470 -0.021 0.000 0.312 30 S C 0.160 174.888 174.600 0.212 0.000 1.094 30 S CA -0.510 57.810 58.200 0.200 0.000 1.081 30 S CB 1.738 65.008 63.200 0.118 0.000 1.007 30 S HN 1.093 nan 8.310 nan 0.000 0.475 31 G N 1.855 110.748 108.800 0.156 0.000 2.495 31 G HA2 0.696 4.643 3.960 -0.021 0.000 0.318 31 G HA3 0.696 4.643 3.960 -0.021 0.000 0.318 31 G C -1.299 173.485 174.900 -0.193 0.000 1.257 31 G CA -0.588 44.437 45.100 -0.125 0.000 0.962 31 G HN 0.585 nan 8.290 nan 0.000 0.483 32 E N -0.196 119.818 120.200 -0.310 0.000 2.340 32 E HA 0.709 5.047 4.350 -0.021 0.000 0.273 32 E C -0.015 176.421 176.600 -0.273 0.000 0.891 32 E CA -0.675 55.594 56.400 -0.218 0.000 0.757 32 E CB 2.759 32.374 29.700 -0.142 0.000 1.231 32 E HN 0.935 nan 8.360 nan 0.000 0.439 33 G N 1.368 110.041 108.800 -0.213 0.000 2.360 33 G HA2 0.284 4.232 3.960 -0.021 0.000 0.276 33 G HA3 0.284 4.232 3.960 -0.021 0.000 0.276 33 G C -1.699 173.084 174.900 -0.196 0.000 1.256 33 G CA -0.672 44.299 45.100 -0.216 0.000 0.890 33 G HN 0.563 nan 8.290 nan 0.000 0.486 34 E N -1.383 118.680 120.200 -0.229 0.000 2.413 34 E HA 0.663 5.001 4.350 -0.021 0.000 0.277 34 E C -0.455 175.904 176.600 -0.402 0.000 0.958 34 E CA -0.977 55.270 56.400 -0.255 0.000 0.779 34 E CB 2.190 31.800 29.700 -0.149 0.000 1.278 34 E HN 1.271 nan 8.360 nan 0.000 0.456 35 G N 0.409 108.858 108.800 -0.586 0.000 2.591 35 G HA2 0.464 4.411 3.960 -0.021 0.000 0.306 35 G HA3 0.464 4.411 3.960 -0.021 0.000 0.306 35 G C -1.647 173.125 174.900 -0.214 0.000 1.334 35 G CA -0.491 44.112 45.100 -0.828 0.000 0.981 35 G HN 0.425 nan 8.290 nan 0.000 0.491 36 D N 1.331 121.769 120.400 0.063 0.000 2.375 36 D HA 0.461 5.089 4.640 -0.021 0.000 0.259 36 D C 1.188 177.697 176.300 0.348 0.000 1.235 36 D CA -0.084 54.085 54.000 0.282 0.000 0.924 36 D CB 1.410 42.392 40.800 0.304 0.000 1.143 36 D HN 0.383 nan 8.370 nan 0.000 0.529 37 A N 2.129 125.225 122.820 0.459 0.000 2.024 37 A HA -0.152 4.155 4.320 -0.021 0.000 0.220 37 A C 1.945 179.604 177.584 0.125 0.000 1.164 37 A CA 1.655 53.885 52.037 0.320 0.000 0.643 37 A CB -0.354 18.818 19.000 0.286 0.000 0.806 37 A HN 0.530 nan 8.150 nan 0.000 0.451 38 T N -1.440 113.110 114.554 -0.007 0.000 2.881 38 T HA -0.130 4.207 4.350 -0.021 0.000 0.270 38 T C 0.905 175.299 174.700 -0.510 0.000 1.068 38 T CA 1.731 63.636 62.100 -0.326 0.000 1.131 38 T CB -0.367 68.159 68.868 -0.572 0.000 0.871 38 T HN 0.709 nan 8.240 nan 0.000 0.479 39 Y N -0.591 119.803 120.300 0.156 0.000 2.527 39 Y HA 0.474 5.009 4.550 -0.024 0.000 0.247 39 Y C 1.686 177.720 175.900 0.224 0.000 1.138 39 Y CA -0.754 57.448 58.100 0.171 0.000 1.228 39 Y CB 0.048 38.617 38.460 0.183 0.000 1.252 39 Y HN 0.178 nan 8.280 nan 0.000 0.531 40 G N 1.515 110.477 108.800 0.270 0.000 2.225 40 G HA2 -0.363 3.584 3.960 -0.021 0.000 0.267 40 G HA3 -0.363 3.584 3.960 -0.021 0.000 0.267 40 G C 0.192 175.210 174.900 0.197 0.000 1.024 40 G CA 0.493 45.734 45.100 0.235 0.000 0.784 40 G HN 0.365 nan 8.290 nan 0.000 0.507 41 K N -0.211 120.287 120.400 0.162 0.000 2.201 41 K HA 0.689 4.997 4.320 -0.021 0.000 0.278 41 K C 0.006 176.487 176.600 -0.198 0.000 1.027 41 K CA -0.722 55.490 56.287 -0.125 0.000 0.909 41 K CB 0.416 32.920 32.500 0.006 0.000 1.062 41 K HN 0.181 nan 8.250 nan 0.000 0.465 42 L N 3.755 124.776 121.223 -0.337 0.000 2.381 42 L HA 0.387 4.714 4.340 -0.021 0.000 0.274 42 L C -0.622 176.075 176.870 -0.288 0.000 0.988 42 L CA -0.784 53.882 54.840 -0.290 0.000 0.824 42 L CB 2.186 44.125 42.059 -0.200 0.000 1.263 42 L HN 0.735 nan 8.230 nan 0.000 0.410 43 T N 1.719 116.122 114.554 -0.251 0.000 2.864 43 T HA 0.793 5.131 4.350 -0.021 0.000 0.299 43 T C -0.658 173.910 174.700 -0.221 0.000 1.011 43 T CA -0.590 61.386 62.100 -0.208 0.000 0.975 43 T CB 1.011 69.777 68.868 -0.170 0.000 0.962 43 T HN 0.292 nan 8.240 nan 0.000 0.448 44 L N 1.936 123.023 121.223 -0.227 0.000 2.393 44 L HA 0.687 5.014 4.340 -0.021 0.000 0.260 44 L C -0.455 176.177 176.870 -0.396 0.000 1.002 44 L CA -1.003 53.613 54.840 -0.373 0.000 0.818 44 L CB 2.833 44.598 42.059 -0.489 0.000 1.369 44 L HN 0.589 nan 8.230 nan 0.000 0.412 45 K N 1.930 122.021 120.400 -0.515 0.000 2.502 45 K HA 0.556 4.863 4.320 -0.021 0.000 0.254 45 K C -1.799 174.518 176.600 -0.472 0.000 0.947 45 K CA -0.385 55.691 56.287 -0.351 0.000 0.834 45 K CB 1.014 33.405 32.500 -0.182 0.000 1.112 45 K HN 0.324 nan 8.250 nan 0.000 0.427 46 F N 4.901 124.794 119.950 -0.095 0.000 2.421 46 F HA 0.501 5.084 4.527 0.094 0.000 0.337 46 F C 0.203 175.982 175.800 -0.036 0.000 1.105 46 F CA -0.775 57.200 58.000 -0.042 0.000 1.049 46 F CB 1.236 40.218 39.000 -0.030 0.000 1.139 46 F HN 0.222 nan 8.300 nan 0.000 0.479 47 I N 2.698 123.457 120.570 0.315 0.000 2.498 47 I HA 0.234 4.392 4.170 -0.021 0.000 0.290 47 I C -0.923 175.460 176.117 0.444 0.000 1.032 47 I CA -0.756 60.737 61.300 0.321 0.000 1.073 47 I CB 1.931 40.030 38.000 0.166 0.000 1.251 47 I HN 0.569 nan 8.210 nan 0.000 0.426 48 C N 5.235 124.847 119.300 0.519 0.000 2.322 48 C HA 0.218 4.665 4.460 -0.021 0.000 0.343 48 C C 1.814 176.943 174.990 0.232 0.000 1.190 48 C CA -0.102 59.137 59.018 0.369 0.000 1.704 48 C CB -0.796 27.111 27.740 0.279 0.000 2.293 48 C HN 0.975 nan 8.230 nan 0.000 0.523 49 T N 0.849 115.517 114.554 0.189 0.000 3.113 49 T HA -0.072 4.265 4.350 -0.021 0.000 0.256 49 T C 1.241 176.002 174.700 0.101 0.000 1.131 49 T CA 1.321 63.497 62.100 0.127 0.000 1.074 49 T CB -0.382 68.548 68.868 0.103 0.000 0.944 49 T HN 0.835 nan 8.240 nan 0.000 0.516 50 T N -2.372 112.250 114.554 0.114 0.000 3.086 50 T HA 0.611 4.948 4.350 -0.021 0.000 0.250 50 T C 1.339 176.085 174.700 0.077 0.000 1.074 50 T CA 0.189 62.344 62.100 0.092 0.000 0.988 50 T CB 0.175 69.109 68.868 0.111 0.000 0.988 50 T HN 0.816 nan 8.240 nan 0.000 0.530 51 G N 1.420 110.268 108.800 0.080 0.000 2.254 51 G HA2 -0.032 3.915 3.960 -0.021 0.000 0.193 51 G HA3 -0.032 3.915 3.960 -0.021 0.000 0.193 51 G C -1.203 173.725 174.900 0.048 0.000 1.233 51 G CA -0.560 44.575 45.100 0.058 0.000 1.290 51 G HN 0.494 nan 8.290 nan 0.000 0.517 52 K N 0.486 120.889 120.400 0.005 0.000 2.249 52 K HA 0.571 4.879 4.320 -0.021 0.000 0.280 52 K C -0.474 176.049 176.600 -0.128 0.000 1.033 52 K CA -0.641 55.618 56.287 -0.046 0.000 0.946 52 K CB 1.142 33.599 32.500 -0.071 0.000 1.005 52 K HN 0.427 nan 8.250 nan 0.000 0.469 53 L N 7.463 128.544 121.223 -0.237 0.000 2.361 53 L HA 0.188 4.516 4.340 -0.021 0.000 0.278 53 L C -1.609 175.011 176.870 -0.417 0.000 1.113 53 L CA -1.273 53.261 54.840 -0.509 0.000 0.849 53 L CB 1.099 42.645 42.059 -0.855 0.000 1.155 53 L HN 0.611 nan 8.230 nan 0.000 0.452 54 P HA -0.024 nan 4.420 nan 0.000 0.241 54 P C -0.289 176.697 177.300 -0.523 0.000 1.191 54 P CA 0.541 63.394 63.100 -0.411 0.000 0.771 54 P CB 0.095 31.514 31.700 -0.470 0.000 0.929 55 V N -4.921 114.607 119.914 -0.644 0.000 3.001 55 V HA 0.688 4.796 4.120 -0.021 0.000 0.314 55 V C -3.169 172.608 176.094 -0.528 0.000 1.099 55 V CA -3.414 58.481 62.300 -0.675 0.000 0.989 55 V CB 1.464 32.946 31.823 -0.567 0.000 1.040 55 V HN -0.326 nan 8.190 nan 0.000 0.434 56 P HA 0.243 nan 4.420 nan 0.000 0.275 56 P C -0.165 177.081 177.300 -0.090 0.000 1.228 56 P CA 0.094 63.110 63.100 -0.139 0.000 0.786 56 P CB 0.486 32.130 31.700 -0.094 0.000 0.927 57 W N 3.377 124.719 121.300 0.070 0.000 2.325 57 W HA -0.127 4.483 4.660 -0.084 0.000 0.299 57 W C -0.716 175.839 176.519 0.061 0.000 1.215 57 W CA 1.396 58.792 57.345 0.085 0.000 1.244 57 W CB -2.307 27.289 29.460 0.226 0.000 1.140 57 W HN 0.563 nan 8.180 nan 0.000 0.523 58 P HA -0.171 nan 4.420 nan 0.000 0.220 58 P C 1.611 179.109 177.300 0.330 0.000 1.148 58 P CA 2.551 65.827 63.100 0.294 0.000 0.803 58 P CB -0.426 31.468 31.700 0.322 0.000 0.782 59 T N -3.700 110.938 114.554 0.140 0.000 3.035 59 T HA -0.025 4.313 4.350 -0.021 0.000 0.268 59 T C 1.445 176.444 174.700 0.498 0.000 1.109 59 T CA 0.881 63.159 62.100 0.298 0.000 1.119 59 T CB -0.893 68.068 68.868 0.155 0.000 0.900 59 T HN 0.083 nan 8.240 nan 0.000 0.503 60 L N 0.301 121.699 121.223 0.291 0.000 2.616 60 L HA 0.266 4.593 4.340 -0.021 0.000 0.229 60 L C 2.421 179.366 176.870 0.124 0.000 1.110 60 L CA -0.129 54.835 54.840 0.206 0.000 0.884 60 L CB -0.047 42.057 42.059 0.074 0.000 1.115 60 L HN 0.110 nan 8.230 nan 0.000 0.481 61 V N 0.611 120.581 119.914 0.092 0.000 2.287 61 V HA -0.317 3.791 4.120 -0.021 0.000 0.248 61 V C 2.797 178.887 176.094 -0.007 0.000 1.053 61 V CA 2.757 64.987 62.300 -0.117 0.000 1.027 61 V CB -0.952 30.547 31.823 -0.540 0.000 0.646 61 V HN 0.670 nan 8.190 nan 0.000 0.447 62 T N -3.190 111.474 114.554 0.182 0.000 2.821 62 T HA -0.202 4.136 4.350 -0.021 0.000 0.267 62 T C 1.776 176.675 174.700 0.332 0.000 1.046 62 T CA 1.978 64.255 62.100 0.295 0.000 1.139 62 T CB -0.659 68.467 68.868 0.431 0.000 0.871 62 T HN 0.448 nan 8.240 nan 0.000 0.454 63 T N 2.130 116.870 114.554 0.310 0.000 2.812 63 T HA 0.207 4.545 4.350 -0.021 0.000 0.264 63 T C 1.806 176.629 174.700 0.205 0.000 1.042 63 T CA 0.911 63.193 62.100 0.303 0.000 1.140 63 T CB -0.392 68.610 68.868 0.224 0.000 0.870 63 T HN 0.300 nan 8.240 nan 0.000 0.445 64 L N 1.292 122.551 121.223 0.058 0.000 2.395 64 L HA 0.023 4.350 4.340 -0.021 0.000 0.218 64 L C 2.518 179.440 176.870 0.088 0.000 1.130 64 L CA 1.120 55.916 54.840 -0.073 0.000 0.826 64 L CB -0.470 41.211 42.059 -0.629 0.000 0.941 64 L HN 0.419 nan 8.230 nan 0.000 0.451 65 T N -5.907 108.729 114.554 0.136 0.000 3.010 65 T HA -0.053 4.285 4.350 -0.021 0.000 0.257 65 T C 1.608 176.454 174.700 0.243 0.000 1.020 65 T CA -0.226 61.982 62.100 0.180 0.000 0.938 65 T CB -0.235 68.700 68.868 0.111 0.000 1.049 65 T HN 0.298 nan 8.240 nan 0.000 0.522 66 Y N 2.424 122.805 120.300 0.135 0.000 2.128 66 Y HA -0.042 4.479 4.550 -0.048 0.000 0.284 66 Y C 2.508 178.500 175.900 0.153 0.000 1.154 66 Y CA 0.931 59.131 58.100 0.166 0.000 1.149 66 Y CB -0.498 38.092 38.460 0.216 0.000 0.976 66 Y HN 0.361 nan 8.280 nan 0.000 0.505 67 G N -0.430 108.455 108.800 0.142 0.000 2.559 67 G HA2 -0.165 3.783 3.960 -0.021 0.000 0.216 67 G HA3 -0.165 3.783 3.960 -0.021 0.000 0.216 67 G C 0.913 175.860 174.900 0.078 0.000 1.126 67 G CA 0.980 46.075 45.100 -0.008 0.000 0.778 67 G HN 0.436 nan 8.290 nan 0.000 0.543 68 V N -2.737 117.278 119.914 0.168 0.000 3.177 68 V HA 0.319 4.427 4.120 -0.021 0.000 0.342 68 V C 1.415 177.627 176.094 0.196 0.000 1.379 68 V CA -0.100 62.365 62.300 0.274 0.000 1.191 68 V CB 0.139 32.167 31.823 0.343 0.000 1.167 68 V HN 0.260 nan 8.190 nan 0.000 0.471 69 Q N 0.426 120.222 119.800 -0.007 0.000 2.515 69 Q HA -0.061 4.266 4.340 -0.021 0.000 0.212 69 Q C 2.055 177.791 176.000 -0.440 0.000 0.970 69 Q CA 1.465 57.074 55.803 -0.323 0.000 0.941 69 Q CB -0.098 28.198 28.738 -0.737 0.000 0.998 69 Q HN 1.041 nan 8.270 nan 0.000 0.518 70 C N -1.729 117.413 119.300 -0.264 0.000 2.500 70 C HA 0.088 4.535 4.460 -0.021 0.000 0.273 70 C C 1.409 175.955 174.990 -0.740 0.000 1.428 70 C CA -0.435 58.309 59.018 -0.456 0.000 1.766 70 C CB -1.210 26.245 27.740 -0.475 0.000 1.817 70 C HN 0.229 nan 8.230 nan 0.000 0.543 71 F N 2.019 121.891 119.950 -0.130 0.000 2.660 71 F HA 0.275 4.784 4.527 -0.029 0.000 0.302 71 F C 1.317 177.116 175.800 -0.003 0.000 1.103 71 F CA -0.158 57.824 58.000 -0.030 0.000 1.340 71 F CB -0.359 38.674 39.000 0.055 0.000 1.048 71 F HN 0.020 nan 8.300 nan 0.000 0.551 72 S N 0.990 116.751 115.700 0.101 0.000 2.564 72 S HA 0.164 4.621 4.470 -0.021 0.000 0.278 72 S C 0.485 175.183 174.600 0.164 0.000 1.333 72 S CA -0.627 57.640 58.200 0.112 0.000 1.048 72 S CB 0.717 63.981 63.200 0.107 0.000 0.900 72 S HN 0.270 nan 8.310 nan 0.000 0.505 73 R N 2.366 122.919 120.500 0.088 0.000 2.242 73 R HA 0.155 4.482 4.340 -0.021 0.000 0.334 73 R C -1.523 174.779 176.300 0.003 0.000 1.071 73 R CA -0.144 56.002 56.100 0.078 0.000 0.922 73 R CB 0.053 30.388 30.300 0.059 0.000 1.023 73 R HN 0.575 nan 8.270 nan 0.000 0.458 74 Y N 6.123 126.405 120.300 -0.031 0.000 2.367 74 Y HA 0.284 4.820 4.550 -0.024 0.000 0.342 74 Y C -1.691 174.161 175.900 -0.080 0.000 0.979 74 Y CA -2.202 55.860 58.100 -0.063 0.000 1.161 74 Y CB 1.256 39.680 38.460 -0.060 0.000 1.155 74 Y HN 0.589 nan 8.280 nan 0.000 0.503 75 P HA -0.061 nan 4.420 nan 0.000 0.268 75 P C 0.507 177.800 177.300 -0.012 0.000 1.208 75 P CA 0.227 63.315 63.100 -0.020 0.000 0.777 75 P CB 0.843 32.514 31.700 -0.047 0.000 0.875 76 D N 0.841 121.275 120.400 0.057 0.000 2.158 76 D HA -0.269 4.359 4.640 -0.021 0.000 0.197 76 D C 1.539 177.878 176.300 0.064 0.000 0.995 76 D CA 1.323 55.358 54.000 0.058 0.000 0.846 76 D CB -0.150 40.691 40.800 0.069 0.000 0.941 76 D HN 0.567 nan 8.370 nan 0.000 0.456 77 H N -0.634 118.455 119.070 0.032 0.000 2.546 77 H HA 0.010 4.554 4.556 -0.020 0.000 0.277 77 H C 1.187 176.564 175.328 0.081 0.000 1.004 77 H CA 0.654 56.726 56.048 0.039 0.000 1.231 77 H CB -0.299 29.478 29.762 0.024 0.000 1.382 77 H HN 0.331 nan 8.280 nan 0.000 0.580 78 M N 1.311 120.728 119.600 -0.306 0.000 2.346 78 M HA 0.103 4.570 4.480 -0.021 0.000 0.280 78 M C 1.858 178.204 176.300 0.078 0.000 1.075 78 M CA -0.094 55.153 55.300 -0.088 0.000 0.989 78 M CB 0.561 33.008 32.600 -0.255 0.000 1.447 78 M HN 0.200 nan 8.290 nan 0.000 0.511 79 K N 0.347 120.744 120.400 -0.005 0.000 2.211 79 K HA -0.187 4.121 4.320 -0.021 0.000 0.204 79 K C 1.032 177.533 176.600 -0.166 0.000 1.047 79 K CA 1.494 57.745 56.287 -0.060 0.000 0.935 79 K CB -0.260 32.212 32.500 -0.046 0.000 0.728 79 K HN 0.358 nan 8.250 nan 0.000 0.452 80 Q N 0.258 119.918 119.800 -0.234 0.000 2.482 80 Q HA 0.033 4.360 4.340 -0.021 0.000 0.209 80 Q C 0.715 176.397 176.000 -0.531 0.000 0.961 80 Q CA 0.733 56.312 55.803 -0.372 0.000 0.945 80 Q CB 0.038 28.530 28.738 -0.410 0.000 1.012 80 Q HN 0.521 nan 8.270 nan 0.000 0.515 81 H N -0.398 118.575 119.070 -0.162 0.000 2.594 81 H HA 0.156 4.699 4.556 -0.022 0.000 0.279 81 H C -0.284 174.854 175.328 -0.317 0.000 1.042 81 H CA -0.071 55.867 56.048 -0.185 0.000 1.177 81 H CB 0.613 30.230 29.762 -0.243 0.000 1.524 81 H HN 0.162 nan 8.280 nan 0.000 0.537 82 D N 0.975 121.083 120.400 -0.487 0.000 2.494 82 D HA -0.038 4.589 4.640 -0.021 0.000 0.217 82 D C 0.936 176.980 176.300 -0.427 0.000 1.153 82 D CA -0.465 53.039 54.000 -0.827 0.000 0.954 82 D CB -0.235 39.984 40.800 -0.969 0.000 1.034 82 D HN 0.084 nan 8.370 nan 0.000 0.518 83 F N 3.626 123.267 119.950 -0.514 0.000 2.113 83 F HA -0.149 4.362 4.527 -0.026 0.000 0.297 83 F C 1.321 176.857 175.800 -0.439 0.000 1.103 83 F CA 1.322 59.023 58.000 -0.498 0.000 1.248 83 F CB -0.259 38.349 39.000 -0.653 0.000 0.999 83 F HN 0.192 nan 8.300 nan 0.000 0.475 84 F N 1.331 121.101 119.950 -0.301 0.000 2.063 84 F HA -0.255 4.269 4.527 -0.005 0.000 0.298 84 F C 2.425 178.052 175.800 -0.289 0.000 1.109 84 F CA 2.120 59.941 58.000 -0.300 0.000 1.212 84 F CB -1.289 37.678 39.000 -0.056 0.000 0.973 84 F HN -0.080 nan 8.300 nan 0.000 0.480 85 K N 0.060 120.353 120.400 -0.179 0.000 2.155 85 K HA -0.088 4.220 4.320 -0.021 0.000 0.203 85 K C 2.261 178.806 176.600 -0.091 0.000 1.052 85 K CA 1.364 57.521 56.287 -0.218 0.000 0.948 85 K CB -0.382 31.902 32.500 -0.360 0.000 0.728 85 K HN 0.357 nan 8.250 nan 0.000 0.448 86 S N 0.811 116.375 115.700 -0.226 0.000 2.423 86 S HA -0.043 4.415 4.470 -0.021 0.000 0.231 86 S C 2.100 176.578 174.600 -0.204 0.000 1.014 86 S CA 0.812 58.889 58.200 -0.205 0.000 0.965 86 S CB -0.046 63.008 63.200 -0.244 0.000 0.785 86 S HN 0.250 nan 8.310 nan 0.000 0.495 87 A N 1.105 123.736 122.820 -0.314 0.000 2.206 87 A HA 0.387 4.694 4.320 -0.021 0.000 0.211 87 A C 0.994 178.591 177.584 0.022 0.000 1.158 87 A CA 0.208 52.122 52.037 -0.204 0.000 0.761 87 A CB -0.372 18.421 19.000 -0.345 0.000 0.801 87 A HN 0.480 nan 8.150 nan 0.000 0.473 88 M N 0.130 119.787 119.600 0.094 0.000 2.255 88 M HA 0.211 4.679 4.480 -0.021 0.000 0.336 88 M C -1.503 174.850 176.300 0.088 0.000 1.135 88 M CA -2.518 52.910 55.300 0.214 0.000 1.145 88 M CB 0.251 33.132 32.600 0.469 0.000 1.473 88 M HN -0.013 nan 8.290 nan 0.000 0.462 89 P HA -0.060 nan 4.420 nan 0.000 0.225 89 P C 0.418 177.821 177.300 0.171 0.000 1.156 89 P CA 1.140 64.320 63.100 0.133 0.000 0.787 89 P CB 0.241 31.905 31.700 -0.060 0.000 0.802 90 E N 0.316 120.573 120.200 0.095 0.000 2.153 90 E HA 0.102 4.440 4.350 -0.021 0.000 0.194 90 E C 1.439 178.087 176.600 0.079 0.000 0.988 90 E CA 1.076 57.520 56.400 0.074 0.000 0.811 90 E CB -0.785 28.945 29.700 0.051 0.000 0.746 90 E HN 0.336 nan 8.360 nan 0.000 0.466 91 G N -0.117 108.746 108.800 0.105 0.000 2.632 91 G HA2 -0.185 3.763 3.960 -0.021 0.000 0.224 91 G HA3 -0.185 3.763 3.960 -0.021 0.000 0.224 91 G C -0.853 174.151 174.900 0.174 0.000 1.341 91 G CA -0.330 44.817 45.100 0.079 0.000 0.880 91 G HN 0.371 nan 8.290 nan 0.000 0.566 92 Y N -3.560 116.776 120.300 0.059 0.000 2.571 92 Y HA 0.715 5.248 4.550 -0.028 0.000 0.341 92 Y C -0.135 175.812 175.900 0.079 0.000 1.076 92 Y CA -1.493 56.670 58.100 0.105 0.000 1.029 92 Y CB 1.062 39.653 38.460 0.219 0.000 1.308 92 Y HN 0.724 nan 8.280 nan 0.000 0.461 93 V N 2.938 123.010 119.914 0.264 0.000 2.546 93 V HA 0.322 4.429 4.120 -0.021 0.000 0.284 93 V C -0.475 175.746 176.094 0.212 0.000 1.050 93 V CA -0.474 61.914 62.300 0.147 0.000 0.981 93 V CB 1.203 33.096 31.823 0.116 0.000 0.990 93 V HN 0.816 nan 8.190 nan 0.000 0.474 94 Q N 3.499 123.352 119.800 0.090 0.000 2.333 94 Q HA 0.626 4.954 4.340 -0.021 0.000 0.267 94 Q C -1.030 175.049 176.000 0.133 0.000 1.012 94 Q CA -0.482 55.361 55.803 0.067 0.000 0.824 94 Q CB 2.609 31.118 28.738 -0.381 0.000 1.290 94 Q HN 0.698 nan 8.270 nan 0.000 0.449 95 E N 1.005 121.356 120.200 0.251 0.000 2.260 95 E HA 0.672 5.010 4.350 -0.021 0.000 0.266 95 E C -1.628 175.114 176.600 0.236 0.000 0.887 95 E CA -0.574 55.947 56.400 0.203 0.000 0.777 95 E CB 1.954 31.724 29.700 0.117 0.000 1.205 95 E HN 0.622 nan 8.360 nan 0.000 0.414 96 A N 2.300 125.264 122.820 0.240 0.000 2.449 96 A HA 0.726 5.034 4.320 -0.021 0.000 0.302 96 A C -0.772 176.878 177.584 0.110 0.000 1.048 96 A CA -0.638 51.487 52.037 0.147 0.000 0.708 96 A CB 1.976 21.083 19.000 0.178 0.000 1.274 96 A HN 0.410 nan 8.150 nan 0.000 0.410 97 T N 2.458 117.047 114.554 0.058 0.000 2.815 97 T HA 0.523 4.860 4.350 -0.021 0.000 0.289 97 T C -0.551 174.081 174.700 -0.114 0.000 1.000 97 T CA 0.081 62.207 62.100 0.043 0.000 0.958 97 T CB 0.221 69.147 68.868 0.097 0.000 0.944 97 T HN 0.431 nan 8.240 nan 0.000 0.442 98 I N 3.062 123.532 120.570 -0.165 0.000 2.359 98 I HA 0.291 4.448 4.170 -0.021 0.000 0.284 98 I C 0.134 175.999 176.117 -0.421 0.000 1.018 98 I CA -0.540 60.456 61.300 -0.507 0.000 1.173 98 I CB 1.198 38.879 38.000 -0.531 0.000 1.326 98 I HN 0.483 nan 8.210 nan 0.000 0.462 99 S N 6.389 121.828 115.700 -0.435 0.000 2.420 99 S HA 0.487 4.945 4.470 -0.021 0.000 0.313 99 S C -0.395 173.978 174.600 -0.377 0.000 1.079 99 S CA -0.486 57.535 58.200 -0.297 0.000 1.104 99 S CB 0.234 63.322 63.200 -0.187 0.000 0.969 99 S HN 0.246 nan 8.310 nan 0.000 0.471 100 F N 2.776 122.617 119.950 -0.182 0.000 2.424 100 F HA 0.291 4.790 4.527 -0.046 0.000 0.356 100 F C 0.962 176.693 175.800 -0.115 0.000 1.110 100 F CA -0.659 57.271 58.000 -0.116 0.000 1.161 100 F CB 0.662 39.611 39.000 -0.085 0.000 1.115 100 F HN 0.385 nan 8.300 nan 0.000 0.507 101 K N 3.963 124.400 120.400 0.062 0.000 2.472 101 K HA -0.070 4.238 4.320 -0.021 0.000 0.280 101 K C 0.039 176.657 176.600 0.029 0.000 1.028 101 K CA 0.364 56.661 56.287 0.017 0.000 1.045 101 K CB 0.169 32.673 32.500 0.008 0.000 0.902 101 K HN 0.730 nan 8.250 nan 0.000 0.478 102 D N 1.818 122.213 120.400 -0.008 0.000 3.012 102 D HA -0.209 4.418 4.640 -0.021 0.000 0.222 102 D C -0.376 175.906 176.300 -0.031 0.000 1.167 102 D CA 1.312 55.301 54.000 -0.017 0.000 0.854 102 D CB -0.472 40.326 40.800 -0.004 0.000 1.107 102 D HN 0.689 nan 8.370 nan 0.000 0.421 103 D N -2.008 118.356 120.400 -0.059 0.000 3.057 103 D HA 0.538 5.166 4.640 -0.021 0.000 0.328 103 D C 0.728 176.819 176.300 -0.349 0.000 1.317 103 D CA 0.241 54.153 54.000 -0.146 0.000 0.973 103 D CB 0.701 41.462 40.800 -0.064 0.000 1.424 103 D HN 0.006 nan 8.370 nan 0.000 0.569 104 G N -0.754 107.510 108.800 -0.893 0.000 2.516 104 G HA2 0.473 4.421 3.960 -0.021 0.000 0.276 104 G HA3 0.473 4.421 3.960 -0.021 0.000 0.276 104 G C -0.439 173.959 174.900 -0.837 0.000 1.390 104 G CA -0.224 44.105 45.100 -1.286 0.000 1.050 104 G HN 0.661 nan 8.290 nan 0.000 0.519 105 N N -3.060 115.327 118.700 -0.521 0.000 2.284 105 N HA 0.482 5.210 4.740 -0.021 0.000 0.289 105 N C -1.931 173.827 175.510 0.414 0.000 1.179 105 N CA -0.833 52.227 53.050 0.017 0.000 0.774 105 N CB 1.766 40.244 38.487 -0.015 0.000 1.548 105 N HN 0.314 nan 8.380 nan 0.000 0.473 106 Y N 0.156 120.665 120.300 0.350 0.000 2.352 106 Y HA 0.492 5.010 4.550 -0.054 0.000 0.339 106 Y C -0.187 175.805 175.900 0.153 0.000 0.992 106 Y CA -1.067 57.214 58.100 0.302 0.000 1.100 106 Y CB 1.753 40.406 38.460 0.320 0.000 1.192 106 Y HN 0.440 nan 8.280 nan 0.000 0.458 107 K N 2.341 122.917 120.400 0.293 0.000 2.413 107 K HA 0.504 4.812 4.320 -0.021 0.000 0.257 107 K C -0.602 176.087 176.600 0.149 0.000 0.946 107 K CA -0.608 55.788 56.287 0.181 0.000 0.823 107 K CB 1.636 34.218 32.500 0.138 0.000 1.109 107 K HN 0.746 nan 8.250 nan 0.000 0.427 108 T N 0.104 114.749 114.554 0.153 0.000 2.885 108 T HA 0.502 4.840 4.350 -0.021 0.000 0.285 108 T C -0.435 174.339 174.700 0.122 0.000 1.019 108 T CA -0.999 61.180 62.100 0.131 0.000 1.010 108 T CB 1.955 70.931 68.868 0.179 0.000 1.022 108 T HN 0.496 nan 8.240 nan 0.000 0.466 109 R N 1.146 121.691 120.500 0.075 0.000 2.532 109 R HA 0.713 5.041 4.340 -0.021 0.000 0.297 109 R C -1.433 174.879 176.300 0.019 0.000 0.984 109 R CA -0.575 55.558 56.100 0.056 0.000 0.884 109 R CB 1.574 31.899 30.300 0.042 0.000 1.182 109 R HN 1.022 nan 8.270 nan 0.000 0.442 110 A N 3.342 126.157 122.820 -0.008 0.000 2.566 110 A HA 0.621 4.929 4.320 -0.021 0.000 0.292 110 A C -1.479 176.056 177.584 -0.082 0.000 1.112 110 A CA -0.716 51.285 52.037 -0.060 0.000 0.707 110 A CB 2.028 20.960 19.000 -0.112 0.000 1.302 110 A HN 0.726 nan 8.150 nan 0.000 0.409 111 E N -0.231 119.907 120.200 -0.103 0.000 2.263 111 E HA 0.477 4.815 4.350 -0.021 0.000 0.268 111 E C -1.897 174.594 176.600 -0.182 0.000 0.884 111 E CA -0.548 55.779 56.400 -0.121 0.000 0.766 111 E CB 2.536 32.199 29.700 -0.062 0.000 1.196 111 E HN 0.515 nan 8.360 nan 0.000 0.416 112 V N 4.516 124.244 119.914 -0.310 0.000 2.487 112 V HA 0.684 4.791 4.120 -0.021 0.000 0.298 112 V C -1.195 174.718 176.094 -0.302 0.000 1.028 112 V CA -0.124 61.969 62.300 -0.345 0.000 0.860 112 V CB 1.099 32.628 31.823 -0.489 0.000 0.991 112 V HN 0.740 nan 8.190 nan 0.000 0.427 113 K N 4.562 124.849 120.400 -0.189 0.000 2.571 113 K HA 0.483 4.791 4.320 -0.021 0.000 0.289 113 K C -1.781 174.755 176.600 -0.107 0.000 1.028 113 K CA -0.866 55.371 56.287 -0.083 0.000 0.895 113 K CB 1.458 33.949 32.500 -0.015 0.000 1.534 113 K HN 0.375 nan 8.250 nan 0.000 0.421 114 F N 1.325 121.260 119.950 -0.025 0.000 2.394 114 F HA 0.265 4.784 4.527 -0.013 0.000 0.340 114 F C 0.223 176.009 175.800 -0.024 0.000 1.105 114 F CA -0.045 57.938 58.000 -0.028 0.000 1.124 114 F CB 1.331 40.300 39.000 -0.052 0.000 1.145 114 F HN 0.327 nan 8.300 nan 0.000 0.505 115 E N 3.232 123.522 120.200 0.151 0.000 2.489 115 E HA 0.392 4.729 4.350 -0.021 0.000 0.232 115 E C 0.633 177.300 176.600 0.112 0.000 0.990 115 E CA 0.002 56.456 56.400 0.091 0.000 0.768 115 E CB 1.001 30.722 29.700 0.035 0.000 1.270 115 E HN 0.850 nan 8.360 nan 0.000 0.423 116 G N 3.842 112.710 108.800 0.113 0.000 2.527 116 G HA2 -0.285 3.663 3.960 -0.021 0.000 0.262 116 G HA3 -0.285 3.663 3.960 -0.021 0.000 0.262 116 G C 0.207 175.188 174.900 0.134 0.000 1.153 116 G CA 0.080 45.227 45.100 0.080 0.000 0.954 116 G HN 0.477 nan 8.290 nan 0.000 0.552 117 D N 1.629 122.105 120.400 0.126 0.000 2.388 117 D HA 0.300 4.927 4.640 -0.021 0.000 0.221 117 D C 0.419 176.899 176.300 0.300 0.000 1.133 117 D CA 0.812 54.912 54.000 0.167 0.000 0.831 117 D CB 0.409 41.239 40.800 0.049 0.000 0.962 117 D HN 0.320 nan 8.370 nan 0.000 0.502 118 T N 1.491 116.197 114.554 0.253 0.000 2.797 118 T HA 0.227 4.565 4.350 -0.021 0.000 0.279 118 T C -0.051 174.574 174.700 -0.125 0.000 0.991 118 T CA -0.605 61.546 62.100 0.086 0.000 0.979 118 T CB 2.224 71.112 68.868 0.034 0.000 0.943 118 T HN -0.056 nan 8.240 nan 0.000 0.444 119 L N 5.374 126.410 121.223 -0.312 0.000 2.315 119 L HA 0.485 4.813 4.340 -0.021 0.000 0.283 119 L C -0.830 175.918 176.870 -0.204 0.000 1.089 119 L CA -0.071 54.452 54.840 -0.529 0.000 0.833 119 L CB 0.315 42.163 42.059 -0.352 0.000 1.170 119 L HN 0.412 nan 8.230 nan 0.000 0.442 120 V N 5.392 125.190 119.914 -0.194 0.000 2.581 120 V HA 0.425 4.533 4.120 -0.021 0.000 0.303 120 V C -0.182 175.855 176.094 -0.095 0.000 1.041 120 V CA -0.842 61.401 62.300 -0.096 0.000 0.907 120 V CB 2.069 33.853 31.823 -0.065 0.000 0.994 120 V HN 0.795 nan 8.190 nan 0.000 0.442 121 N N 3.473 122.144 118.700 -0.049 0.000 2.540 121 N HA 0.383 5.111 4.740 -0.021 0.000 0.275 121 N C -0.775 174.722 175.510 -0.022 0.000 1.053 121 N CA -0.529 52.490 53.050 -0.051 0.000 0.876 121 N CB 1.163 39.642 38.487 -0.014 0.000 1.284 121 N HN 0.576 nan 8.380 nan 0.000 0.518 122 R N 3.524 123.999 120.500 -0.042 0.000 2.255 122 R HA 0.540 4.867 4.340 -0.021 0.000 0.326 122 R C -0.349 175.933 176.300 -0.030 0.000 0.986 122 R CA -0.470 55.616 56.100 -0.025 0.000 0.847 122 R CB 1.037 31.321 30.300 -0.027 0.000 1.111 122 R HN 0.509 nan 8.270 nan 0.000 0.452 123 I N 1.263 121.822 120.570 -0.018 0.000 2.646 123 I HA 0.336 4.494 4.170 -0.021 0.000 0.299 123 I C -0.164 175.927 176.117 -0.043 0.000 1.036 123 I CA -0.769 60.518 61.300 -0.021 0.000 1.074 123 I CB 2.380 40.382 38.000 0.002 0.000 1.258 123 I HN 0.390 nan 8.210 nan 0.000 0.430 124 E N 5.347 125.522 120.200 -0.041 0.000 2.216 124 E HA 0.519 4.856 4.350 -0.021 0.000 0.260 124 E C -1.443 175.120 176.600 -0.061 0.000 0.880 124 E CA -0.643 55.716 56.400 -0.067 0.000 0.765 124 E CB 2.998 32.673 29.700 -0.043 0.000 1.174 124 E HN 0.400 nan 8.360 nan 0.000 0.417 125 L N 3.279 124.425 121.223 -0.128 0.000 2.329 125 L HA 0.551 4.879 4.340 -0.021 0.000 0.279 125 L C -1.154 175.653 176.870 -0.104 0.000 1.014 125 L CA -0.691 54.079 54.840 -0.118 0.000 0.814 125 L CB 0.995 42.931 42.059 -0.206 0.000 1.257 125 L HN 0.218 nan 8.230 nan 0.000 0.424 126 K N 3.266 123.667 120.400 0.000 0.000 2.579 126 K HA 0.651 4.959 4.320 -0.021 0.000 0.250 126 K C -0.765 175.954 176.600 0.199 0.000 0.952 126 K CA -0.319 56.006 56.287 0.064 0.000 0.857 126 K CB 1.816 34.356 32.500 0.067 0.000 1.123 126 K HN 0.641 nan 8.250 nan 0.000 0.433 127 G N 4.915 113.874 108.800 0.265 0.000 2.417 127 G HA2 0.655 4.602 3.960 -0.021 0.000 0.320 127 G HA3 0.655 4.602 3.960 -0.021 0.000 0.320 127 G C -0.611 174.588 174.900 0.499 0.000 1.204 127 G CA -0.736 44.708 45.100 0.573 0.000 0.923 127 G HN 0.693 nan 8.290 nan 0.000 0.466 128 I N -1.287 119.566 120.570 0.471 0.000 3.042 128 I HA 0.630 4.788 4.170 -0.021 0.000 0.310 128 I C -0.463 175.706 176.117 0.086 0.000 1.117 128 I CA -1.090 60.371 61.300 0.268 0.000 1.003 128 I CB 2.538 40.619 38.000 0.136 0.000 1.228 128 I HN 0.410 nan 8.210 nan 0.000 0.443 129 D N 1.277 121.712 120.400 0.057 0.000 2.837 129 D HA -0.210 4.418 4.640 -0.021 0.000 0.230 129 D C -0.724 175.481 176.300 -0.159 0.000 1.152 129 D CA 1.165 55.133 54.000 -0.054 0.000 0.736 129 D CB -1.144 39.595 40.800 -0.102 0.000 1.084 129 D HN 0.397 nan 8.370 nan 0.000 0.429 130 F N 0.777 120.735 119.950 0.012 0.000 2.384 130 F HA 0.224 4.736 4.527 -0.024 0.000 0.338 130 F C 1.609 177.396 175.800 -0.022 0.000 1.103 130 F CA -0.240 57.744 58.000 -0.026 0.000 1.157 130 F CB 0.818 39.789 39.000 -0.048 0.000 1.167 130 F HN -0.403 nan 8.300 nan 0.000 0.529 131 K N 2.806 123.283 120.400 0.129 0.000 2.298 131 K HA 0.054 4.361 4.320 -0.021 0.000 0.280 131 K C 0.913 177.557 176.600 0.072 0.000 1.032 131 K CA -0.480 55.849 56.287 0.070 0.000 0.958 131 K CB 0.917 33.434 32.500 0.029 0.000 0.978 131 K HN 0.591 nan 8.250 nan 0.000 0.472 132 E N 1.458 121.692 120.200 0.057 0.000 2.085 132 E HA -0.213 4.125 4.350 -0.021 0.000 0.194 132 E C 0.429 177.037 176.600 0.015 0.000 0.994 132 E CA 1.597 58.022 56.400 0.043 0.000 0.801 132 E CB 0.110 29.838 29.700 0.046 0.000 0.743 132 E HN 0.545 nan 8.360 nan 0.000 0.453 133 D N -0.114 120.294 120.400 0.013 0.000 2.615 133 D HA 0.162 4.789 4.640 -0.021 0.000 0.236 133 D C 0.150 176.449 176.300 -0.002 0.000 1.233 133 D CA -0.100 53.902 54.000 0.003 0.000 0.829 133 D CB -0.039 40.766 40.800 0.008 0.000 1.024 133 D HN 0.049 nan 8.370 nan 0.000 0.490 134 G N -0.444 108.353 108.800 -0.006 0.000 2.563 134 G HA2 0.000 3.948 3.960 -0.021 0.000 0.283 134 G HA3 0.000 3.948 3.960 -0.021 0.000 0.283 134 G C 1.076 175.952 174.900 -0.039 0.000 1.309 134 G CA -0.461 44.635 45.100 -0.007 0.000 1.022 134 G HN 0.113 nan 8.290 nan 0.000 0.501 135 N N -0.829 117.847 118.700 -0.039 0.000 2.309 135 N HA -0.081 4.647 4.740 -0.021 0.000 0.182 135 N C 2.008 177.422 175.510 -0.159 0.000 1.018 135 N CA 0.711 53.725 53.050 -0.061 0.000 0.876 135 N CB -0.006 38.471 38.487 -0.015 0.000 0.972 135 N HN 0.370 nan 8.380 nan 0.000 0.434 136 I N 0.600 121.032 120.570 -0.230 0.000 2.405 136 I HA -0.062 4.096 4.170 -0.021 0.000 0.236 136 I C 2.152 177.963 176.117 -0.510 0.000 1.071 136 I CA 0.570 61.613 61.300 -0.428 0.000 1.398 136 I CB -0.478 37.162 38.000 -0.600 0.000 1.162 136 I HN -0.058 nan 8.210 nan 0.000 0.432 137 L N 0.390 121.384 121.223 -0.381 0.000 2.275 137 L HA -0.047 4.281 4.340 -0.021 0.000 0.215 137 L C 2.138 178.857 176.870 -0.252 0.000 1.119 137 L CA 1.105 55.723 54.840 -0.370 0.000 0.790 137 L CB -0.878 41.059 42.059 -0.204 0.000 0.919 137 L HN 0.424 nan 8.230 nan 0.000 0.443 138 G N -2.813 105.887 108.800 -0.166 0.000 2.985 138 G HA2 -0.064 3.884 3.960 -0.021 0.000 0.209 138 G HA3 -0.064 3.884 3.960 -0.021 0.000 0.209 138 G C 0.372 175.289 174.900 0.029 0.000 1.165 138 G CA -0.276 44.799 45.100 -0.042 0.000 0.776 138 G HN 0.542 nan 8.290 nan 0.000 0.541 139 H N -0.302 118.701 119.070 -0.112 0.000 2.677 139 H HA -0.118 4.425 4.556 -0.022 0.000 0.321 139 H C 0.739 176.037 175.328 -0.050 0.000 1.171 139 H CA 1.245 57.235 56.048 -0.096 0.000 1.139 139 H CB -1.094 28.609 29.762 -0.099 0.000 1.515 139 H HN 0.485 nan 8.280 nan 0.000 0.423 140 K N 0.588 120.996 120.400 0.015 0.000 2.387 140 K HA 0.258 4.566 4.320 -0.021 0.000 0.198 140 K C 0.770 177.393 176.600 0.038 0.000 1.022 140 K CA 0.057 56.361 56.287 0.027 0.000 1.128 140 K CB 0.900 33.407 32.500 0.012 0.000 0.853 140 K HN 0.188 nan 8.250 nan 0.000 0.523 141 L N 1.763 123.008 121.223 0.036 0.000 2.307 141 L HA 0.237 4.565 4.340 -0.021 0.000 0.282 141 L C 0.329 177.270 176.870 0.117 0.000 1.051 141 L CA -0.653 54.224 54.840 0.063 0.000 0.804 141 L CB 1.170 43.236 42.059 0.012 0.000 1.197 141 L HN 0.076 nan 8.230 nan 0.000 0.431 142 E N 0.950 121.228 120.200 0.130 0.000 2.404 142 E HA -0.062 4.275 4.350 -0.021 0.000 0.261 142 E C -0.968 175.767 176.600 0.226 0.000 1.074 142 E CA -0.072 56.424 56.400 0.160 0.000 0.917 142 E CB 0.686 30.462 29.700 0.127 0.000 0.965 142 E HN 0.338 nan 8.360 nan 0.000 0.433 143 Y N 4.451 124.812 120.300 0.102 0.000 2.667 143 Y HA 0.096 4.641 4.550 -0.008 0.000 0.340 143 Y C -0.856 175.119 175.900 0.125 0.000 1.303 143 Y CA -0.337 57.833 58.100 0.117 0.000 1.769 143 Y CB -0.872 37.638 38.460 0.083 0.000 1.804 143 Y HN 0.453 nan 8.280 nan 0.000 0.451 144 N N 0.633 119.335 118.700 0.004 0.000 2.934 144 N HA 0.351 5.078 4.740 -0.021 0.000 0.253 144 N C -2.409 173.201 175.510 0.166 0.000 1.466 144 N CA -1.016 52.046 53.050 0.019 0.000 0.858 144 N CB 1.172 39.698 38.487 0.065 0.000 1.459 144 N HN 0.072 nan 8.380 nan 0.000 0.532 145 Y N -0.081 120.220 120.300 0.002 0.000 2.330 145 Y HA 0.446 5.103 4.550 0.178 0.000 0.324 145 Y C -1.292 174.645 175.900 0.063 0.000 1.093 145 Y CA -0.772 57.359 58.100 0.052 0.000 1.103 145 Y CB 1.354 39.844 38.460 0.050 0.000 1.183 145 Y HN 0.551 nan 8.280 nan 0.000 0.433 146 N N 2.553 121.097 118.700 -0.261 0.000 2.525 146 N HA 0.174 4.901 4.740 -0.021 0.000 0.271 146 N C -0.419 175.060 175.510 -0.051 0.000 1.194 146 N CA -0.033 52.936 53.050 -0.135 0.000 0.964 146 N CB 1.214 39.606 38.487 -0.159 0.000 1.126 146 N HN 0.509 nan 8.380 nan 0.000 0.452 147 S N 0.480 116.195 115.700 0.025 0.000 2.564 147 S HA 0.201 4.659 4.470 -0.021 0.000 0.278 147 S C -0.011 174.622 174.600 0.055 0.000 1.333 147 S CA -0.202 58.023 58.200 0.043 0.000 1.048 147 S CB 0.025 63.233 63.200 0.013 0.000 0.900 147 S HN 0.779 nan 8.310 nan 0.000 0.505 148 H N 0.101 119.126 119.070 -0.074 0.000 2.948 148 H HA 0.578 5.112 4.556 -0.037 0.000 0.315 148 H C -1.417 173.812 175.328 -0.165 0.000 1.360 148 H CA -1.156 54.825 56.048 -0.112 0.000 1.125 148 H CB 0.726 30.416 29.762 -0.119 0.000 1.844 148 H HN 0.534 nan 8.280 nan 0.000 0.529 149 N N -0.282 118.302 118.700 -0.193 0.000 2.370 149 N HA 0.511 5.238 4.740 -0.021 0.000 0.303 149 N C -1.505 173.723 175.510 -0.471 0.000 1.103 149 N CA -1.053 51.735 53.050 -0.437 0.000 0.848 149 N CB 2.877 40.895 38.487 -0.781 0.000 1.235 149 N HN 0.278 nan 8.380 nan 0.000 0.496 150 V N 2.974 122.554 119.914 -0.558 0.000 2.293 150 V HA 0.220 4.328 4.120 -0.021 0.000 0.275 150 V C -1.073 174.830 176.094 -0.319 0.000 1.021 150 V CA -0.613 61.372 62.300 -0.526 0.000 0.815 150 V CB -0.374 31.084 31.823 -0.608 0.000 1.025 150 V HN 0.598 nan 8.190 nan 0.000 0.448 151 Y N 5.162 125.508 120.300 0.077 0.000 2.436 151 Y HA 0.438 4.977 4.550 -0.018 0.000 0.343 151 Y C 0.501 176.426 175.900 0.041 0.000 1.008 151 Y CA -0.213 57.930 58.100 0.071 0.000 1.241 151 Y CB 0.381 38.887 38.460 0.078 0.000 1.153 151 Y HN 0.447 nan 8.280 nan 0.000 0.521 152 I N 4.022 124.604 120.570 0.021 0.000 2.392 152 I HA 0.421 4.579 4.170 -0.021 0.000 0.295 152 I C -0.094 176.019 176.117 -0.008 0.000 0.985 152 I CA -0.504 60.760 61.300 -0.059 0.000 1.221 152 I CB 1.574 39.398 38.000 -0.294 0.000 1.366 152 I HN 0.586 nan 8.210 nan 0.000 0.467 153 T N 2.220 116.785 114.554 0.018 0.000 2.909 153 T HA 0.788 5.125 4.350 -0.021 0.000 0.299 153 T C -0.460 174.229 174.700 -0.017 0.000 1.073 153 T CA -0.902 61.218 62.100 0.033 0.000 0.999 153 T CB 1.872 70.774 68.868 0.058 0.000 1.098 153 T HN 0.626 nan 8.240 nan 0.000 0.477 154 A N 1.197 124.013 122.820 -0.007 0.000 2.302 154 A HA 0.655 4.962 4.320 -0.021 0.000 0.285 154 A C -0.282 177.275 177.584 -0.045 0.000 1.105 154 A CA -0.483 51.522 52.037 -0.053 0.000 0.816 154 A CB 0.411 19.402 19.000 -0.015 0.000 1.067 154 A HN 0.862 nan 8.150 nan 0.000 0.489 155 D N 0.722 121.074 120.400 -0.080 0.000 2.378 155 D HA 0.256 4.883 4.640 -0.021 0.000 0.265 155 D C 0.642 176.916 176.300 -0.043 0.000 1.229 155 D CA -0.284 53.688 54.000 -0.047 0.000 0.914 155 D CB 0.591 41.361 40.800 -0.051 0.000 1.140 155 D HN 0.504 nan 8.370 nan 0.000 0.516 156 K N 0.934 121.323 120.400 -0.019 0.000 2.209 156 K HA -0.122 4.186 4.320 -0.021 0.000 0.204 156 K C 1.508 178.109 176.600 0.002 0.000 1.048 156 K CA 0.959 57.242 56.287 -0.006 0.000 0.940 156 K CB 0.380 32.882 32.500 0.004 0.000 0.729 156 K HN 0.478 nan 8.250 nan 0.000 0.451 157 Q N 0.365 120.167 119.800 0.004 0.000 2.167 157 Q HA -0.058 4.270 4.340 -0.021 0.000 0.202 157 Q C 1.410 177.417 176.000 0.012 0.000 0.970 157 Q CA 0.926 56.735 55.803 0.010 0.000 0.855 157 Q CB 0.231 28.977 28.738 0.013 0.000 0.911 157 Q HN 0.057 nan 8.270 nan 0.000 0.438 158 K N 0.135 120.538 120.400 0.005 0.000 2.358 158 K HA 0.075 4.383 4.320 -0.021 0.000 0.197 158 K C 0.184 176.791 176.600 0.010 0.000 1.025 158 K CA -0.098 56.194 56.287 0.009 0.000 1.104 158 K CB 0.424 32.925 32.500 0.001 0.000 0.855 158 K HN 0.186 nan 8.250 nan 0.000 0.531 159 N N 0.836 119.540 118.700 0.006 0.000 2.714 159 N HA -0.163 4.564 4.740 -0.021 0.000 0.250 159 N C 0.054 175.579 175.510 0.024 0.000 1.117 159 N CA 1.060 54.127 53.050 0.027 0.000 0.719 159 N CB -0.568 37.952 38.487 0.056 0.000 1.081 159 N HN 0.463 nan 8.380 nan 0.000 0.557 160 G N -0.524 108.213 108.800 -0.104 0.000 3.183 160 G HA2 0.779 4.727 3.960 -0.021 0.000 0.247 160 G HA3 0.779 4.727 3.960 -0.021 0.000 0.247 160 G C -0.299 174.274 174.900 -0.546 0.000 1.211 160 G CA -0.163 44.708 45.100 -0.382 0.000 0.835 160 G HN 0.308 nan 8.290 nan 0.000 0.604 161 I N -3.304 116.819 120.570 -0.746 0.000 3.239 161 I HA 0.835 4.992 4.170 -0.021 0.000 0.314 161 I C -1.136 174.803 176.117 -0.295 0.000 1.126 161 I CA -1.249 59.738 61.300 -0.522 0.000 0.973 161 I CB 2.565 40.148 38.000 -0.694 0.000 1.252 161 I HN 0.290 nan 8.210 nan 0.000 0.463 162 K N 1.491 121.793 120.400 -0.163 0.000 2.435 162 K HA 0.874 5.182 4.320 -0.021 0.000 0.251 162 K C -1.420 175.180 176.600 -0.000 0.000 0.954 162 K CA -0.992 55.242 56.287 -0.089 0.000 0.820 162 K CB 2.445 34.950 32.500 0.009 0.000 1.292 162 K HN 0.847 nan 8.250 nan 0.000 0.436 163 A N 2.098 124.939 122.820 0.036 0.000 2.398 163 A HA 0.623 4.931 4.320 -0.021 0.000 0.301 163 A C -1.476 176.274 177.584 0.277 0.000 1.041 163 A CA -0.793 51.354 52.037 0.184 0.000 0.711 163 A CB 0.843 19.984 19.000 0.235 0.000 1.240 163 A HN 0.806 nan 8.150 nan 0.000 0.420 164 N N 0.625 119.561 118.700 0.393 0.000 2.295 164 N HA 0.820 5.548 4.740 -0.021 0.000 0.293 164 N C -1.081 174.760 175.510 0.552 0.000 1.040 164 N CA -0.297 52.975 53.050 0.370 0.000 0.840 164 N CB 1.895 40.543 38.487 0.269 0.000 1.468 164 N HN 0.683 nan 8.380 nan 0.000 0.478 165 F N -1.492 118.556 119.950 0.164 0.000 2.741 165 F HA 0.575 5.058 4.527 -0.074 0.000 0.311 165 F C -1.526 174.298 175.800 0.040 0.000 1.149 165 F CA -1.236 56.845 58.000 0.134 0.000 0.930 165 F CB 1.421 40.474 39.000 0.089 0.000 1.312 165 F HN -0.044 nan 8.300 nan 0.000 0.450 166 K N 2.599 123.099 120.400 0.166 0.000 2.244 166 K HA 0.630 4.938 4.320 -0.021 0.000 0.260 166 K C -1.367 175.192 176.600 -0.067 0.000 0.951 166 K CA -0.843 55.441 56.287 -0.006 0.000 0.826 166 K CB 2.281 34.779 32.500 -0.003 0.000 1.108 166 K HN 0.442 nan 8.250 nan 0.000 0.433 167 I N 3.627 124.078 120.570 -0.198 0.000 2.404 167 I HA 0.284 4.442 4.170 -0.021 0.000 0.293 167 I C 0.028 175.928 176.117 -0.363 0.000 0.992 167 I CA -0.800 60.274 61.300 -0.378 0.000 1.149 167 I CB 1.505 39.203 38.000 -0.502 0.000 1.315 167 I HN 0.579 nan 8.210 nan 0.000 0.446 168 R N 5.411 125.696 120.500 -0.359 0.000 2.310 168 R HA 0.463 4.791 4.340 -0.021 0.000 0.316 168 R C -0.660 175.501 176.300 -0.232 0.000 1.004 168 R CA -0.733 55.232 56.100 -0.225 0.000 0.900 168 R CB 0.754 30.983 30.300 -0.119 0.000 1.152 168 R HN 0.453 nan 8.270 nan 0.000 0.513 169 H N 2.165 121.229 119.070 -0.010 0.000 2.683 169 H HA 0.160 4.679 4.556 -0.061 0.000 0.339 169 H C -0.089 175.257 175.328 0.030 0.000 1.081 169 H CA -0.284 55.781 56.048 0.028 0.000 1.432 169 H CB 0.963 30.799 29.762 0.124 0.000 1.462 169 H HN 0.438 nan 8.280 nan 0.000 0.557 170 N N 3.749 122.543 118.700 0.157 0.000 2.422 170 N HA 0.152 4.880 4.740 -0.021 0.000 0.264 170 N C 0.427 176.001 175.510 0.107 0.000 1.063 170 N CA -0.172 52.938 53.050 0.101 0.000 0.959 170 N CB 1.206 39.738 38.487 0.076 0.000 1.087 170 N HN 0.424 nan 8.380 nan 0.000 0.483 171 I N 1.125 121.745 120.570 0.084 0.000 2.662 171 I HA -0.002 4.155 4.170 -0.021 0.000 0.291 171 I C 1.968 178.120 176.117 0.059 0.000 1.046 171 I CA -0.487 60.855 61.300 0.069 0.000 1.361 171 I CB 0.935 38.969 38.000 0.056 0.000 1.429 171 I HN 0.573 nan 8.210 nan 0.000 0.558 172 E N 2.603 122.836 120.200 0.055 0.000 2.267 172 E HA -0.256 4.082 4.350 -0.021 0.000 0.197 172 E C 0.555 177.179 176.600 0.039 0.000 0.998 172 E CA 1.380 57.810 56.400 0.050 0.000 0.830 172 E CB -0.256 29.472 29.700 0.047 0.000 0.751 172 E HN 0.787 nan 8.360 nan 0.000 0.491 173 D N -0.378 120.043 120.400 0.035 0.000 2.328 173 D HA 0.099 4.727 4.640 -0.021 0.000 0.221 173 D C 1.331 177.647 176.300 0.027 0.000 1.072 173 D CA 0.534 54.551 54.000 0.028 0.000 0.850 173 D CB 0.474 41.288 40.800 0.024 0.000 0.922 173 D HN 0.351 nan 8.370 nan 0.000 0.516 174 G N -0.675 108.144 108.800 0.032 0.000 2.194 174 G HA2 -0.272 3.676 3.960 -0.021 0.000 0.236 174 G HA3 -0.272 3.676 3.960 -0.021 0.000 0.236 174 G C 0.455 175.372 174.900 0.028 0.000 0.987 174 G CA 0.304 45.422 45.100 0.029 0.000 0.635 174 G HN 0.591 nan 8.290 nan 0.000 0.520 175 S N -1.362 114.356 115.700 0.030 0.000 2.632 175 S HA 0.727 5.185 4.470 -0.021 0.000 0.267 175 S C 0.301 174.924 174.600 0.038 0.000 1.193 175 S CA 0.286 58.504 58.200 0.030 0.000 1.003 175 S CB 1.391 64.608 63.200 0.028 0.000 1.073 175 S HN 0.885 nan 8.310 nan 0.000 0.553 176 V N 2.014 121.951 119.914 0.037 0.000 2.656 176 V HA 0.478 4.586 4.120 -0.021 0.000 0.307 176 V C -0.916 175.217 176.094 0.065 0.000 1.051 176 V CA -0.597 61.730 62.300 0.046 0.000 0.893 176 V CB 1.771 33.606 31.823 0.020 0.000 0.999 176 V HN 0.830 nan 8.190 nan 0.000 0.426 177 Q N 3.905 123.771 119.800 0.111 0.000 2.394 177 Q HA 0.507 4.835 4.340 -0.021 0.000 0.259 177 Q C -1.150 174.947 176.000 0.161 0.000 1.021 177 Q CA -0.326 55.573 55.803 0.160 0.000 0.805 177 Q CB 1.403 30.276 28.738 0.226 0.000 1.226 177 Q HN 0.666 nan 8.270 nan 0.000 0.476 178 L N 3.132 124.405 121.223 0.083 0.000 2.426 178 L HA 0.685 5.012 4.340 -0.021 0.000 0.271 178 L C -0.883 175.977 176.870 -0.016 0.000 1.169 178 L CA 0.456 55.299 54.840 0.006 0.000 0.836 178 L CB 0.997 43.044 42.059 -0.021 0.000 1.112 178 L HN 0.748 nan 8.230 nan 0.000 0.465 179 A N 4.800 127.539 122.820 -0.136 0.000 2.605 179 A HA 0.396 4.704 4.320 -0.021 0.000 0.293 179 A C -0.991 176.461 177.584 -0.220 0.000 1.216 179 A CA -0.750 51.079 52.037 -0.347 0.000 0.742 179 A CB 0.101 18.842 19.000 -0.431 0.000 1.170 179 A HN 0.723 nan 8.150 nan 0.000 0.443 180 D N 1.817 122.064 120.400 -0.254 0.000 2.351 180 D HA 0.315 4.942 4.640 -0.021 0.000 0.251 180 D C -0.652 175.479 176.300 -0.282 0.000 1.137 180 D CA 0.715 54.605 54.000 -0.183 0.000 0.879 180 D CB 0.856 41.560 40.800 -0.159 0.000 1.181 180 D HN 0.592 nan 8.370 nan 0.000 0.448 181 H N 0.790 119.563 119.070 -0.495 0.000 2.495 181 H HA 0.303 4.831 4.556 -0.047 0.000 0.348 181 H C -1.064 174.071 175.328 -0.323 0.000 1.113 181 H CA -0.565 55.126 56.048 -0.594 0.000 1.195 181 H CB 1.163 30.103 29.762 -1.371 0.000 1.521 181 H HN 0.314 nan 8.280 nan 0.000 0.509 182 Y N 2.368 122.538 120.300 -0.216 0.000 2.333 182 Y HA 0.312 4.849 4.550 -0.021 0.000 0.324 182 Y C -1.212 174.662 175.900 -0.045 0.000 1.033 182 Y CA -0.666 57.376 58.100 -0.097 0.000 1.224 182 Y CB 0.916 39.333 38.460 -0.070 0.000 1.120 182 Y HN 0.631 nan 8.280 nan 0.000 0.457 183 Q N 4.678 124.279 119.800 -0.331 0.000 2.274 183 Q HA 0.540 4.868 4.340 -0.021 0.000 0.260 183 Q C -1.161 174.651 176.000 -0.314 0.000 0.974 183 Q CA -1.012 54.629 55.803 -0.270 0.000 0.876 183 Q CB 2.727 31.298 28.738 -0.279 0.000 1.297 183 Q HN 0.624 nan 8.270 nan 0.000 0.446 184 Q N 1.748 121.488 119.800 -0.101 0.000 2.304 184 Q HA 0.405 4.733 4.340 -0.021 0.000 0.270 184 Q C -1.297 174.766 176.000 0.106 0.000 1.035 184 Q CA -0.652 55.094 55.803 -0.093 0.000 0.781 184 Q CB 1.848 30.491 28.738 -0.157 0.000 1.261 184 Q HN 0.502 nan 8.270 nan 0.000 0.444 185 N N 1.686 120.400 118.700 0.023 0.000 2.354 185 N HA 0.472 5.199 4.740 -0.021 0.000 0.287 185 N C -1.338 174.170 175.510 -0.004 0.000 1.016 185 N CA -0.293 52.808 53.050 0.085 0.000 0.871 185 N CB 2.259 40.749 38.487 0.005 0.000 1.299 185 N HN 0.374 nan 8.380 nan 0.000 0.482 186 T N 2.157 116.827 114.554 0.193 0.000 2.879 186 T HA 0.409 4.747 4.350 -0.021 0.000 0.290 186 T C -2.652 172.237 174.700 0.315 0.000 0.993 186 T CA -1.223 60.991 62.100 0.191 0.000 0.975 186 T CB 2.425 71.365 68.868 0.121 0.000 0.981 186 T HN 0.272 nan 8.240 nan 0.000 0.439 187 P HA 0.262 nan 4.420 nan 0.000 0.268 187 P C 0.434 177.837 177.300 0.172 0.000 1.205 187 P CA -0.245 63.015 63.100 0.267 0.000 0.771 187 P CB 1.161 32.977 31.700 0.193 0.000 0.858 188 I N 1.200 121.858 120.570 0.147 0.000 2.400 188 I HA -0.002 4.156 4.170 -0.021 0.000 0.248 188 I C 1.729 177.888 176.117 0.070 0.000 1.109 188 I CA 0.890 62.247 61.300 0.095 0.000 1.425 188 I CB -0.595 37.450 38.000 0.075 0.000 1.094 188 I HN 0.431 nan 8.210 nan 0.000 0.425 189 G N 0.066 108.905 108.800 0.065 0.000 2.599 189 G HA2 0.045 3.993 3.960 -0.021 0.000 0.264 189 G HA3 0.045 3.993 3.960 -0.021 0.000 0.264 189 G C -0.356 174.568 174.900 0.040 0.000 1.200 189 G CA -0.164 44.963 45.100 0.044 0.000 0.896 189 G HN 0.189 nan 8.290 nan 0.000 0.536 190 D N -0.863 119.554 120.400 0.028 0.000 2.354 190 D HA 0.179 4.807 4.640 -0.021 0.000 0.209 190 D C 1.653 177.963 176.300 0.017 0.000 1.015 190 D CA 0.421 54.436 54.000 0.024 0.000 0.867 190 D CB 0.342 41.154 40.800 0.019 0.000 0.933 190 D HN 0.504 nan 8.370 nan 0.000 0.520 191 G N 1.346 110.153 108.800 0.010 0.000 2.594 191 G HA2 0.299 4.247 3.960 -0.021 0.000 0.243 191 G HA3 0.299 4.247 3.960 -0.021 0.000 0.243 191 G C -2.228 172.671 174.900 -0.003 0.000 1.229 191 G CA -0.896 44.204 45.100 -0.001 0.000 0.843 191 G HN -0.043 nan 8.290 nan 0.000 0.578 192 P HA 0.279 nan 4.420 nan 0.000 0.268 192 P C -0.021 177.261 177.300 -0.031 0.000 1.204 192 P CA -0.283 62.809 63.100 -0.013 0.000 0.768 192 P CB 1.128 32.817 31.700 -0.019 0.000 0.842 193 V N 1.061 120.966 119.914 -0.016 0.000 3.019 193 V HA 0.520 4.627 4.120 -0.021 0.000 0.317 193 V C -0.414 175.674 176.094 -0.010 0.000 1.094 193 V CA -1.207 61.066 62.300 -0.045 0.000 1.000 193 V CB 1.619 33.439 31.823 -0.004 0.000 1.060 193 V HN 0.224 nan 8.190 nan 0.000 0.443 194 L N 2.844 124.045 121.223 -0.038 0.000 2.281 194 L HA 0.453 4.781 4.340 -0.021 0.000 0.285 194 L C -0.495 176.413 176.870 0.062 0.000 1.074 194 L CA -0.237 54.583 54.840 -0.033 0.000 0.817 194 L CB 0.949 42.936 42.059 -0.121 0.000 1.168 194 L HN 0.515 nan 8.230 nan 0.000 0.434 195 L N 6.671 127.916 121.223 0.035 0.000 2.259 195 L HA 0.407 4.734 4.340 -0.021 0.000 0.288 195 L C -1.801 175.102 176.870 0.056 0.000 1.051 195 L CA -1.669 53.194 54.840 0.038 0.000 0.824 195 L CB 0.702 42.775 42.059 0.022 0.000 1.206 195 L HN 0.422 nan 8.230 nan 0.000 0.429 196 P HA 0.241 nan 4.420 nan 0.000 0.278 196 P C -1.044 176.407 177.300 0.251 0.000 1.258 196 P CA -0.572 62.690 63.100 0.270 0.000 0.811 196 P CB 1.403 33.301 31.700 0.331 0.000 1.063 197 D N 0.338 120.916 120.400 0.298 0.000 2.348 197 D HA 0.164 4.792 4.640 -0.021 0.000 0.249 197 D C 0.190 176.588 176.300 0.164 0.000 1.110 197 D CA -0.139 53.943 54.000 0.137 0.000 0.967 197 D CB 0.184 41.006 40.800 0.038 0.000 1.139 197 D HN 0.240 nan 8.370 nan 0.000 0.466 198 N N 1.798 120.575 118.700 0.129 0.000 2.411 198 N HA 0.032 4.760 4.740 -0.021 0.000 0.261 198 N C 0.138 175.775 175.510 0.212 0.000 1.248 198 N CA 0.509 53.652 53.050 0.156 0.000 0.885 198 N CB 0.124 38.682 38.487 0.119 0.000 1.062 198 N HN 0.477 nan 8.380 nan 0.000 0.471 199 H N -0.361 118.761 119.070 0.087 0.000 2.905 199 H HA 0.443 4.988 4.556 -0.019 0.000 0.280 199 H C -1.296 174.118 175.328 0.143 0.000 1.445 199 H CA -0.851 55.226 56.048 0.049 0.000 1.165 199 H CB 0.824 30.522 29.762 -0.106 0.000 1.857 199 H HN 0.491 nan 8.280 nan 0.000 0.567 200 Y N -0.499 119.741 120.300 -0.099 0.000 2.588 200 Y HA 0.665 5.200 4.550 -0.026 0.000 0.343 200 Y C -1.758 173.998 175.900 -0.240 0.000 1.065 200 Y CA -1.480 56.437 58.100 -0.304 0.000 1.038 200 Y CB 1.581 39.733 38.460 -0.512 0.000 1.297 200 Y HN 0.494 nan 8.280 nan 0.000 0.467 201 L N 3.002 124.146 121.223 -0.132 0.000 2.280 201 L HA 0.439 4.766 4.340 -0.021 0.000 0.287 201 L C 0.047 176.827 176.870 -0.150 0.000 1.023 201 L CA -0.851 53.883 54.840 -0.176 0.000 0.819 201 L CB 1.806 43.763 42.059 -0.170 0.000 1.212 201 L HN 0.819 nan 8.230 nan 0.000 0.420 202 S N 2.231 117.873 115.700 -0.098 0.000 2.422 202 S HA 0.351 4.809 4.470 -0.021 0.000 0.283 202 S C -0.071 174.438 174.600 -0.152 0.000 1.163 202 S CA -0.371 57.785 58.200 -0.073 0.000 1.054 202 S CB 0.171 63.383 63.200 0.020 0.000 0.967 202 S HN 0.572 nan 8.310 nan 0.000 0.499 203 T N 5.621 119.996 114.554 -0.298 0.000 2.797 203 T HA 0.475 4.813 4.350 -0.021 0.000 0.279 203 T C -0.880 173.745 174.700 -0.126 0.000 0.991 203 T CA -0.654 61.286 62.100 -0.266 0.000 0.979 203 T CB 1.436 69.998 68.868 -0.510 0.000 0.943 203 T HN 0.570 nan 8.240 nan 0.000 0.444 204 Q N 1.588 121.413 119.800 0.042 0.000 2.321 204 Q HA 0.645 4.972 4.340 -0.021 0.000 0.270 204 Q C -1.020 175.087 176.000 0.179 0.000 1.032 204 Q CA -0.456 55.423 55.803 0.127 0.000 0.784 204 Q CB 2.091 30.922 28.738 0.155 0.000 1.264 204 Q HN 0.635 nan 8.270 nan 0.000 0.448 205 S N 0.965 116.791 115.700 0.210 0.000 2.557 205 S HA 0.872 5.329 4.470 -0.021 0.000 0.291 205 S C -1.228 173.456 174.600 0.140 0.000 1.116 205 S CA -0.862 57.436 58.200 0.164 0.000 0.992 205 S CB 1.720 65.016 63.200 0.159 0.000 1.028 205 S HN 0.605 nan 8.310 nan 0.000 0.484 206 A N 3.637 126.502 122.820 0.074 0.000 2.291 206 A HA 0.723 5.031 4.320 -0.021 0.000 0.311 206 A C -0.597 176.977 177.584 -0.016 0.000 1.224 206 A CA -0.618 51.448 52.037 0.048 0.000 0.821 206 A CB 0.253 19.297 19.000 0.072 0.000 1.172 206 A HN 0.806 nan 8.150 nan 0.000 0.494 207 L N 2.563 123.738 121.223 -0.080 0.000 2.325 207 L HA 0.711 5.039 4.340 -0.021 0.000 0.279 207 L C 0.592 177.424 176.870 -0.064 0.000 1.054 207 L CA -0.288 54.430 54.840 -0.203 0.000 0.804 207 L CB 1.677 43.372 42.059 -0.606 0.000 1.200 207 L HN 0.899 nan 8.230 nan 0.000 0.436 208 S N 1.441 117.185 115.700 0.073 0.000 2.688 208 S HA 0.679 5.136 4.470 -0.021 0.000 0.275 208 S C -1.328 173.368 174.600 0.161 0.000 1.175 208 S CA -1.158 57.153 58.200 0.185 0.000 0.818 208 S CB 2.539 65.791 63.200 0.086 0.000 1.157 208 S HN 0.362 nan 8.310 nan 0.000 0.482 209 K N 0.771 121.222 120.400 0.084 0.000 2.318 209 K HA 0.524 4.832 4.320 -0.021 0.000 0.249 209 K C -1.675 175.035 176.600 0.184 0.000 0.942 209 K CA -0.505 55.795 56.287 0.023 0.000 0.808 209 K CB 1.860 34.311 32.500 -0.081 0.000 1.189 209 K HN 0.827 nan 8.250 nan 0.000 0.428 210 D N 2.942 123.600 120.400 0.430 0.000 2.313 210 D HA 0.167 4.795 4.640 -0.021 0.000 0.239 210 D C -1.244 175.104 176.300 0.080 0.000 1.142 210 D CA -2.016 52.069 54.000 0.141 0.000 0.847 210 D CB 1.160 41.953 40.800 -0.011 0.000 1.082 210 D HN 0.100 nan 8.370 nan 0.000 0.480 211 P HA -0.171 nan 4.420 nan 0.000 0.218 211 P C 0.303 177.599 177.300 -0.008 0.000 1.146 211 P CA 0.953 64.065 63.100 0.020 0.000 0.813 211 P CB 0.395 32.103 31.700 0.013 0.000 0.778 212 N N -0.495 118.183 118.700 -0.035 0.000 2.299 212 N HA 0.001 4.728 4.740 -0.021 0.000 0.187 212 N C 0.457 175.912 175.510 -0.091 0.000 1.099 212 N CA 0.304 53.323 53.050 -0.052 0.000 0.867 212 N CB 0.026 38.485 38.487 -0.048 0.000 0.974 212 N HN 0.241 nan 8.380 nan 0.000 0.477 213 E N 1.198 121.301 120.200 -0.162 0.000 2.194 213 E HA 0.159 4.496 4.350 -0.021 0.000 0.284 213 E C 0.297 176.790 176.600 -0.178 0.000 1.035 213 E CA 0.060 56.289 56.400 -0.284 0.000 0.836 213 E CB 0.835 30.109 29.700 -0.710 0.000 1.070 213 E HN -0.060 nan 8.360 nan 0.000 0.401 214 K N 2.986 123.326 120.400 -0.101 0.000 2.361 214 K HA 0.196 4.504 4.320 -0.021 0.000 0.194 214 K C 0.251 176.861 176.600 0.016 0.000 1.032 214 K CA 0.034 56.306 56.287 -0.025 0.000 1.048 214 K CB 0.440 32.929 32.500 -0.018 0.000 0.842 214 K HN 0.318 nan 8.250 nan 0.000 0.526 215 R N 1.356 121.858 120.500 0.002 0.000 2.560 215 R HA 0.059 4.387 4.340 -0.021 0.000 0.270 215 R C -0.313 176.113 176.300 0.210 0.000 1.074 215 R CA -0.564 55.583 56.100 0.078 0.000 1.140 215 R CB 0.412 30.748 30.300 0.061 0.000 1.073 215 R HN -0.061 nan 8.270 nan 0.000 0.527 216 D N 2.148 122.699 120.400 0.251 0.000 2.382 216 D HA -0.001 4.627 4.640 -0.021 0.000 0.259 216 D C -0.457 176.164 176.300 0.535 0.000 1.224 216 D CA 0.587 54.814 54.000 0.378 0.000 0.894 216 D CB 0.280 41.272 40.800 0.319 0.000 1.127 216 D HN 0.505 nan 8.370 nan 0.000 0.487 217 H N 1.617 120.763 119.070 0.125 0.000 2.942 217 H HA 0.608 5.154 4.556 -0.018 0.000 0.316 217 H C -1.466 173.330 175.328 -0.886 0.000 1.323 217 H CA -1.234 54.652 56.048 -0.271 0.000 1.144 217 H CB 1.130 30.809 29.762 -0.138 0.000 1.866 217 H HN 0.393 nan 8.280 nan 0.000 0.545 218 M N 2.116 121.176 119.600 -0.899 0.000 2.234 218 M HA 0.369 4.837 4.480 -0.021 0.000 0.267 218 M C -2.148 174.045 176.300 -0.178 0.000 1.022 218 M CA -0.636 54.267 55.300 -0.662 0.000 0.993 218 M CB 1.704 33.777 32.600 -0.880 0.000 1.836 218 M HN 0.372 nan 8.290 nan 0.000 0.479 219 V N 5.238 125.110 119.914 -0.070 0.000 2.439 219 V HA 0.597 4.705 4.120 -0.021 0.000 0.282 219 V C -0.794 175.291 176.094 -0.015 0.000 1.039 219 V CA -0.673 61.616 62.300 -0.018 0.000 0.913 219 V CB 1.496 33.330 31.823 0.018 0.000 0.983 219 V HN 0.747 nan 8.190 nan 0.000 0.460 220 L N 6.210 127.422 121.223 -0.019 0.000 2.410 220 L HA 0.741 5.068 4.340 -0.021 0.000 0.270 220 L C -1.208 175.622 176.870 -0.066 0.000 0.983 220 L CA -0.535 54.296 54.840 -0.015 0.000 0.822 220 L CB 1.792 43.900 42.059 0.081 0.000 1.285 220 L HN 0.605 nan 8.230 nan 0.000 0.409 221 L N 4.334 125.511 121.223 -0.076 0.000 2.319 221 L HA 0.653 4.981 4.340 -0.021 0.000 0.281 221 L C -0.922 175.841 176.870 -0.177 0.000 1.005 221 L CA 0.183 54.934 54.840 -0.148 0.000 0.828 221 L CB 1.339 43.353 42.059 -0.075 0.000 1.227 221 L HN 0.828 nan 8.230 nan 0.000 0.415 222 E N 4.033 124.042 120.200 -0.318 0.000 2.272 222 E HA 0.481 4.818 4.350 -0.021 0.000 0.269 222 E C -1.826 174.489 176.600 -0.474 0.000 0.877 222 E CA -0.635 55.616 56.400 -0.248 0.000 0.755 222 E CB 1.412 31.049 29.700 -0.105 0.000 1.192 222 E HN 0.533 nan 8.360 nan 0.000 0.422 223 F N 2.948 122.906 119.950 0.013 0.000 2.477 223 F HA 0.411 4.929 4.527 -0.015 0.000 0.335 223 F C -0.604 175.187 175.800 -0.014 0.000 1.130 223 F CA -0.774 57.234 58.000 0.014 0.000 0.948 223 F CB 1.796 40.805 39.000 0.015 0.000 1.154 223 F HN 0.126 nan 8.300 nan 0.000 0.439 224 V N 2.512 122.506 119.914 0.133 0.000 2.487 224 V HA 0.635 4.743 4.120 -0.021 0.000 0.298 224 V C -0.457 175.648 176.094 0.019 0.000 1.028 224 V CA -0.556 61.762 62.300 0.030 0.000 0.860 224 V CB 1.954 33.769 31.823 -0.013 0.000 0.991 224 V HN 0.780 nan 8.190 nan 0.000 0.427 225 T N 3.434 117.956 114.554 -0.054 0.000 2.921 225 T HA 0.692 5.030 4.350 -0.021 0.000 0.297 225 T C -0.044 174.505 174.700 -0.252 0.000 1.013 225 T CA -0.339 61.694 62.100 -0.113 0.000 0.990 225 T CB 1.808 70.640 68.868 -0.061 0.000 1.023 225 T HN 0.952 nan 8.240 nan 0.000 0.447 226 A N 2.232 124.798 122.820 -0.424 0.000 2.354 226 A HA 0.895 5.203 4.320 -0.021 0.000 0.269 226 A C 0.287 177.579 177.584 -0.487 0.000 1.109 226 A CA -0.238 51.443 52.037 -0.593 0.000 0.800 226 A CB 0.127 18.372 19.000 -1.258 0.000 1.045 226 A HN 1.256 nan 8.150 nan 0.000 0.489 227 A N 0.197 122.654 122.820 -0.605 0.000 2.557 227 A HA 0.823 5.131 4.320 -0.021 0.000 0.292 227 A C 0.645 177.779 177.584 -0.749 0.000 1.139 227 A CA -0.023 51.620 52.037 -0.656 0.000 0.665 227 A CB 0.184 18.745 19.000 -0.732 0.000 1.285 227 A HN 2.597 nan 8.150 nan 0.000 0.433 228 G N -1.419 107.118 108.800 -0.439 0.000 2.232 228 G HA2 -0.112 3.835 3.960 -0.021 0.000 0.226 228 G HA3 -0.112 3.835 3.960 -0.021 0.000 0.226 228 G C 0.162 175.060 174.900 -0.004 0.000 0.996 228 G CA 0.353 45.398 45.100 -0.093 0.000 0.626 228 G HN 0.979 nan 8.290 nan 0.000 0.509 229 I N 0.000 120.536 120.570 -0.057 0.000 2.984 229 I HA 0.000 4.158 4.170 -0.021 0.000 0.288 229 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 229 I CB 0.000 37.885 38.000 -0.192 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494