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 3d37_1_B DATA FIRST_RESID 6 DATA SEQUENCE YGYAVSVRVG GKEHRHWERY DIDSDFLIPA DSFDFVIXXX XXXXXXPDLS DATA SEQUENCE GESCEVVIDG QIVMTGIIGS QRHGKSKGSR ELSLSGRDLA GFLVDCSAPQ DATA SEQUENCE LNVKGMTVLD AAKKLAAPWP QIKAVVLKAE NNPALGKIDI EPGETVWQAL DATA SEQUENCE THIANSVGLH PWLEPDGTLV VGGADYSSPP VATLcWSRTD SRcNIERMDI DATA SEQUENCE EWDTDNRFSE VTFLXXXXXX XXXXXXXXLK WVYKDPTMTL HRPKTVVVXX DATA SEQUENCE XDNLAALQKQ AKKQLADWRL EGFTLTITVG GHKTRDGVLW QPGLRVHVID DATA SEQUENCE DEHGIDAVFF LMGRRFMLSR MDGTQTELRL KEDGIWTPDA YP 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.867 175.900 -0.055 0.000 1.272 6 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 6 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 7 G N -1.377 107.468 108.800 0.075 0.000 3.209 7 G HA2 0.462 4.422 3.960 -0.000 0.000 0.236 7 G HA3 0.462 4.422 3.960 -0.000 0.000 0.236 7 G C -1.576 173.284 174.900 -0.067 0.000 1.329 7 G CA -0.706 44.409 45.100 0.026 0.000 1.015 7 G HN -0.082 nan 8.290 nan 0.000 0.571 8 Y N 0.694 121.044 120.300 0.083 0.000 2.402 8 Y HA 0.408 4.958 4.550 -0.000 0.000 0.333 8 Y C 1.055 177.000 175.900 0.075 0.000 1.076 8 Y CA 0.152 58.299 58.100 0.078 0.000 1.299 8 Y CB 1.172 39.706 38.460 0.124 0.000 1.197 8 Y HN 0.494 nan 8.280 nan 0.000 0.517 9 A N 4.522 127.438 122.820 0.159 0.000 2.544 9 A HA 0.419 4.739 4.320 -0.000 0.000 0.301 9 A C -0.577 177.072 177.584 0.109 0.000 1.368 9 A CA -0.435 51.653 52.037 0.085 0.000 1.045 9 A CB -0.754 18.257 19.000 0.018 0.000 1.129 9 A HN 0.546 nan 8.150 nan 0.000 0.540 10 V N 3.738 123.746 119.914 0.157 0.000 2.288 10 V HA 0.256 4.375 4.120 -0.000 0.000 0.266 10 V C 0.045 176.257 176.094 0.198 0.000 1.048 10 V CA -0.147 62.229 62.300 0.128 0.000 0.842 10 V CB 0.684 32.576 31.823 0.115 0.000 1.064 10 V HN 0.780 nan 8.190 nan 0.000 0.472 11 S N 4.363 120.095 115.700 0.054 0.000 2.594 11 S HA 0.592 5.062 4.470 -0.000 0.000 0.322 11 S C -0.255 174.338 174.600 -0.012 0.000 1.085 11 S CA -0.562 57.660 58.200 0.037 0.000 1.116 11 S CB 1.575 64.768 63.200 -0.011 0.000 0.979 11 S HN 0.342 nan 8.310 nan 0.000 0.465 12 V N 3.688 123.622 119.914 0.033 0.000 2.612 12 V HA 0.565 4.684 4.120 -0.000 0.000 0.301 12 V C -0.123 175.987 176.094 0.026 0.000 1.046 12 V CA -0.831 61.417 62.300 -0.086 0.000 0.946 12 V CB 1.555 33.227 31.823 -0.252 0.000 1.003 12 V HN 0.709 nan 8.190 nan 0.000 0.459 13 R N 2.447 122.934 120.500 -0.022 0.000 2.473 13 R HA 0.708 5.048 4.340 -0.000 0.000 0.303 13 R C -1.580 174.736 176.300 0.027 0.000 1.002 13 R CA -0.294 55.815 56.100 0.015 0.000 0.884 13 R CB 1.948 32.239 30.300 -0.015 0.000 1.173 13 R HN 0.501 nan 8.270 nan 0.000 0.464 14 V N 1.620 121.587 119.914 0.089 0.000 2.525 14 V HA 0.565 4.684 4.120 -0.000 0.000 0.299 14 V C 0.882 177.023 176.094 0.079 0.000 1.034 14 V CA -0.667 61.684 62.300 0.085 0.000 0.863 14 V CB 1.774 33.666 31.823 0.116 0.000 0.999 14 V HN 0.912 nan 8.190 nan 0.000 0.423 15 G N 3.313 112.146 108.800 0.055 0.000 2.305 15 G HA2 0.051 4.011 3.960 -0.000 0.000 0.287 15 G HA3 0.051 4.011 3.960 -0.000 0.000 0.287 15 G C 1.165 176.079 174.900 0.024 0.000 1.036 15 G CA 0.616 45.742 45.100 0.043 0.000 0.887 15 G HN 2.462 nan 8.290 nan 0.000 0.505 16 G N -1.692 107.117 108.800 0.015 0.000 2.203 16 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 16 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 16 G C 0.320 175.203 174.900 -0.029 0.000 1.012 16 G CA 1.424 46.521 45.100 -0.005 0.000 0.749 16 G HN 1.052 nan 8.290 nan 0.000 0.512 17 K N 0.207 120.585 120.400 -0.036 0.000 2.164 17 K HA 0.604 4.923 4.320 -0.000 0.000 0.258 17 K C 0.009 176.506 176.600 -0.173 0.000 0.951 17 K CA -0.532 55.677 56.287 -0.130 0.000 0.844 17 K CB 1.328 33.736 32.500 -0.153 0.000 1.099 17 K HN 0.172 nan 8.250 nan 0.000 0.435 18 E N 2.159 122.206 120.200 -0.254 0.000 2.195 18 E HA 0.244 4.594 4.350 -0.000 0.000 0.271 18 E C -1.057 175.347 176.600 -0.326 0.000 0.923 18 E CA -0.634 55.661 56.400 -0.176 0.000 0.790 18 E CB 1.025 30.662 29.700 -0.105 0.000 1.155 18 E HN 0.604 nan 8.360 nan 0.000 0.402 19 H N 2.573 121.605 119.070 -0.062 0.000 2.538 19 H HA 0.357 4.913 4.556 -0.000 0.000 0.353 19 H C 0.160 175.377 175.328 -0.186 0.000 1.109 19 H CA -0.526 55.423 56.048 -0.165 0.000 1.192 19 H CB 2.210 31.884 29.762 -0.148 0.000 1.555 19 H HN 0.438 nan 8.280 nan 0.000 0.518 20 R N 0.562 120.856 120.500 -0.342 0.000 2.539 20 R HA 0.125 4.465 4.340 -0.000 0.000 0.342 20 R C -0.683 175.172 176.300 -0.741 0.000 0.941 20 R CA -0.053 55.810 56.100 -0.395 0.000 1.146 20 R CB 0.726 30.762 30.300 -0.438 0.000 1.541 20 R HN 0.622 nan 8.270 nan 0.000 0.525 21 H N -1.259 117.310 119.070 -0.835 0.000 2.823 21 H HA 0.302 4.857 4.556 -0.000 0.000 0.332 21 H C -1.582 173.280 175.328 -0.777 0.000 0.980 21 H CA -0.545 55.164 56.048 -0.565 0.000 1.286 21 H CB 0.893 30.489 29.762 -0.275 0.000 1.541 21 H HN 0.023 nan 8.280 nan 0.000 0.521 22 W N 1.457 122.937 121.300 0.300 0.000 2.936 22 W HA 0.348 5.008 4.660 -0.001 0.000 0.338 22 W C 1.007 177.653 176.519 0.211 0.000 1.121 22 W CA -0.641 56.880 57.345 0.294 0.000 1.209 22 W CB 1.506 31.253 29.460 0.478 0.000 1.420 22 W HN 0.527 nan 8.180 nan 0.000 0.516 23 E N 0.934 121.371 120.200 0.394 0.000 2.122 23 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 23 E C 0.389 177.088 176.600 0.165 0.000 0.977 23 E CA 0.988 57.522 56.400 0.224 0.000 0.820 23 E CB 0.497 30.296 29.700 0.165 0.000 0.770 23 E HN 0.591 nan 8.360 nan 0.000 0.462 24 R N -1.421 119.196 120.500 0.195 0.000 2.728 24 R HA 0.386 4.726 4.340 -0.000 0.000 0.274 24 R C -1.499 174.792 176.300 -0.015 0.000 1.030 24 R CA -0.908 55.181 56.100 -0.019 0.000 0.876 24 R CB 0.852 31.119 30.300 -0.055 0.000 1.259 24 R HN -0.082 nan 8.270 nan 0.000 0.468 25 Y N -1.809 118.430 120.300 -0.103 0.000 2.656 25 Y HA 0.615 5.165 4.550 -0.000 0.000 0.334 25 Y C -1.993 173.721 175.900 -0.309 0.000 1.179 25 Y CA -1.405 56.451 58.100 -0.408 0.000 1.050 25 Y CB 1.674 39.612 38.460 -0.871 0.000 1.308 25 Y HN 0.581 nan 8.280 nan 0.000 0.456 26 D N 2.376 122.684 120.400 -0.152 0.000 2.788 26 D HA 0.505 5.145 4.640 -0.000 0.000 0.247 26 D C -1.157 175.052 176.300 -0.151 0.000 1.236 26 D CA -0.137 53.808 54.000 -0.093 0.000 0.898 26 D CB 2.743 43.474 40.800 -0.115 0.000 1.401 26 D HN 0.610 nan 8.370 nan 0.000 0.549 27 I N 1.739 122.267 120.570 -0.069 0.000 2.420 27 I HA 0.176 4.346 4.170 -0.000 0.000 0.282 27 I C -0.445 175.603 176.117 -0.115 0.000 1.019 27 I CA -0.520 60.747 61.300 -0.054 0.000 1.130 27 I CB 1.831 39.852 38.000 0.036 0.000 1.262 27 I HN 0.090 nan 8.210 nan 0.000 0.454 28 D N 5.076 125.398 120.400 -0.130 0.000 2.408 28 D HA 0.429 5.069 4.640 -0.000 0.000 0.243 28 D C -1.075 175.107 176.300 -0.196 0.000 1.075 28 D CA -0.120 53.761 54.000 -0.198 0.000 0.832 28 D CB 1.952 42.645 40.800 -0.178 0.000 1.162 28 D HN 0.358 nan 8.370 nan 0.000 0.515 29 S N 2.993 118.533 115.700 -0.267 0.000 2.503 29 S HA 0.521 4.991 4.470 -0.000 0.000 0.301 29 S C -0.898 173.492 174.600 -0.349 0.000 1.087 29 S CA -0.879 57.161 58.200 -0.267 0.000 1.042 29 S CB 2.235 65.277 63.200 -0.264 0.000 1.043 29 S HN 0.497 nan 8.310 nan 0.000 0.489 30 D N 0.461 120.662 120.400 -0.333 0.000 2.937 30 D HA 0.251 4.891 4.640 -0.000 0.000 0.215 30 D C -0.315 175.820 176.300 -0.276 0.000 1.274 30 D CA -0.451 53.335 54.000 -0.357 0.000 0.869 30 D CB 0.956 41.616 40.800 -0.234 0.000 1.675 30 D HN 0.286 nan 8.370 nan 0.000 0.538 31 F N 1.606 121.382 119.950 -0.290 0.000 2.234 31 F HA 0.011 4.537 4.527 -0.001 0.000 0.299 31 F C 2.161 177.958 175.800 -0.004 0.000 1.087 31 F CA 0.839 58.680 58.000 -0.265 0.000 1.340 31 F CB 0.002 38.548 39.000 -0.756 0.000 1.031 31 F HN 0.368 nan 8.300 nan 0.000 0.500 32 L N -1.003 120.256 121.223 0.060 0.000 2.408 32 L HA 0.137 4.477 4.340 -0.000 0.000 0.215 32 L C 0.584 177.573 176.870 0.198 0.000 1.081 32 L CA 0.126 55.041 54.840 0.124 0.000 0.840 32 L CB -0.127 41.917 42.059 -0.025 0.000 1.002 32 L HN -0.142 nan 8.230 nan 0.000 0.468 33 I N 1.410 122.025 120.570 0.076 0.000 2.396 33 I HA 0.056 4.225 4.170 -0.000 0.000 0.289 33 I C -1.240 174.876 176.117 -0.003 0.000 1.056 33 I CA -1.534 59.779 61.300 0.021 0.000 1.365 33 I CB 0.933 38.895 38.000 -0.064 0.000 1.407 33 I HN -0.161 nan 8.210 nan 0.000 0.509 34 P HA -0.179 nan 4.420 nan 0.000 0.214 34 P C -0.039 176.870 177.300 -0.651 0.000 1.169 34 P CA 1.105 63.900 63.100 -0.508 0.000 0.908 34 P CB 0.252 31.469 31.700 -0.805 0.000 0.791 35 A N -0.130 122.409 122.820 -0.469 0.000 2.256 35 A HA 0.296 4.616 4.320 -0.000 0.000 0.317 35 A C -0.404 177.043 177.584 -0.228 0.000 1.318 35 A CA -0.595 51.214 52.037 -0.380 0.000 0.894 35 A CB 0.067 18.847 19.000 -0.367 0.000 1.165 35 A HN -0.057 nan 8.150 nan 0.000 0.525 36 D N 1.648 121.953 120.400 -0.159 0.000 2.362 36 D HA 0.372 5.012 4.640 -0.000 0.000 0.238 36 D C 0.703 176.941 176.300 -0.104 0.000 1.212 36 D CA 0.937 54.868 54.000 -0.114 0.000 0.902 36 D CB 0.871 41.631 40.800 -0.067 0.000 1.180 36 D HN 0.640 nan 8.370 nan 0.000 0.445 37 S N -0.547 115.098 115.700 -0.093 0.000 2.588 37 S HA 0.805 5.274 4.470 -0.000 0.000 0.275 37 S C -0.974 173.605 174.600 -0.036 0.000 1.130 37 S CA -1.028 57.087 58.200 -0.142 0.000 0.855 37 S CB 1.402 64.473 63.200 -0.215 0.000 1.116 37 S HN 0.416 nan 8.310 nan 0.000 0.472 38 F N -0.682 119.203 119.950 -0.109 0.000 2.613 38 F HA 0.912 5.438 4.527 -0.001 0.000 0.314 38 F C -1.297 174.407 175.800 -0.160 0.000 1.075 38 F CA -0.829 57.082 58.000 -0.148 0.000 0.945 38 F CB 1.521 40.500 39.000 -0.035 0.000 1.310 38 F HN 0.677 nan 8.300 nan 0.000 0.467 39 D N 1.194 121.521 120.400 -0.122 0.000 2.970 39 D HA 0.526 5.166 4.640 -0.000 0.000 0.230 39 D C -2.054 174.042 176.300 -0.340 0.000 1.276 39 D CA -0.194 53.732 54.000 -0.122 0.000 0.910 39 D CB 1.559 42.273 40.800 -0.143 0.000 1.590 39 D HN 0.482 nan 8.370 nan 0.000 0.551 40 F N 2.064 122.030 119.950 0.026 0.000 2.551 40 F HA 0.605 5.132 4.527 -0.000 0.000 0.316 40 F C -0.311 175.548 175.800 0.099 0.000 1.089 40 F CA -0.889 57.071 58.000 -0.066 0.000 0.915 40 F CB 2.296 41.032 39.000 -0.439 0.000 1.186 40 F HN 0.042 nan 8.300 nan 0.000 0.456 41 V N 4.804 124.951 119.914 0.387 0.000 2.444 41 V HA 0.431 4.551 4.120 -0.000 0.000 0.294 41 V C 0.245 176.668 176.094 0.548 0.000 1.022 41 V CA -0.795 61.727 62.300 0.370 0.000 0.850 41 V CB 1.405 33.358 31.823 0.215 0.000 0.992 41 V HN 0.568 nan 8.190 nan 0.000 0.426 53 D N 2.265 122.682 120.400 0.028 0.000 2.359 53 D HA 0.142 4.782 4.640 -0.000 0.000 0.250 53 D C 0.762 177.089 176.300 0.045 0.000 1.264 53 D CA -0.217 53.805 54.000 0.036 0.000 0.911 53 D CB 0.506 41.327 40.800 0.034 0.000 1.056 53 D HN 0.360 nan 8.370 nan 0.000 0.499 54 L N 2.313 123.567 121.223 0.052 0.000 2.591 54 L HA 0.076 4.416 4.340 -0.000 0.000 0.228 54 L C 1.036 177.944 176.870 0.063 0.000 1.133 54 L CA -0.185 54.691 54.840 0.060 0.000 0.880 54 L CB -0.497 41.598 42.059 0.061 0.000 1.033 54 L HN 0.317 nan 8.230 nan 0.000 0.450 55 S N -0.043 115.690 115.700 0.055 0.000 2.549 55 S HA 0.423 4.892 4.470 -0.000 0.000 0.279 55 S C 1.245 175.875 174.600 0.050 0.000 1.321 55 S CA 0.192 58.422 58.200 0.049 0.000 1.054 55 S CB 1.376 64.597 63.200 0.036 0.000 0.899 55 S HN 0.496 nan 8.310 nan 0.000 0.497 56 G N 1.305 110.134 108.800 0.049 0.000 2.217 56 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.246 56 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.246 56 G C -0.118 174.832 174.900 0.083 0.000 0.990 56 G CA 0.084 45.220 45.100 0.060 0.000 0.627 56 G HN 0.743 nan 8.290 nan 0.000 0.522 57 E N 1.305 121.555 120.200 0.083 0.000 2.366 57 E HA 0.515 4.864 4.350 -0.000 0.000 0.266 57 E C 0.540 177.201 176.600 0.102 0.000 1.051 57 E CA -0.032 56.422 56.400 0.090 0.000 0.884 57 E CB 1.191 30.939 29.700 0.080 0.000 1.006 57 E HN 0.275 nan 8.360 nan 0.000 0.417 58 S N 1.032 116.795 115.700 0.105 0.000 2.585 58 S HA 0.307 4.777 4.470 -0.000 0.000 0.273 58 S C 0.269 174.912 174.600 0.071 0.000 1.339 58 S CA -0.607 57.657 58.200 0.106 0.000 1.028 58 S CB 0.157 63.423 63.200 0.111 0.000 0.906 58 S HN 0.689 nan 8.310 nan 0.000 0.528 59 C N 1.046 120.373 119.300 0.046 0.000 3.285 59 C HA 0.797 5.256 4.460 -0.000 0.000 0.325 59 C C -1.279 173.664 174.990 -0.080 0.000 1.304 59 C CA -0.961 58.041 59.018 -0.027 0.000 1.319 59 C CB 0.486 28.180 27.740 -0.076 0.000 1.640 59 C HN 0.870 nan 8.230 nan 0.000 0.477 60 E N 0.269 120.400 120.200 -0.115 0.000 2.343 60 E HA 0.733 5.083 4.350 -0.000 0.000 0.270 60 E C -1.457 175.033 176.600 -0.183 0.000 0.895 60 E CA -0.783 55.547 56.400 -0.116 0.000 0.767 60 E CB 2.527 32.197 29.700 -0.051 0.000 1.248 60 E HN 0.615 nan 8.360 nan 0.000 0.440 61 V N 2.184 121.997 119.914 -0.167 0.000 2.443 61 V HA 0.429 4.549 4.120 -0.000 0.000 0.293 61 V C -0.475 175.555 176.094 -0.107 0.000 1.021 61 V CA -0.801 61.390 62.300 -0.181 0.000 0.848 61 V CB 1.215 32.926 31.823 -0.187 0.000 0.998 61 V HN 0.511 nan 8.190 nan 0.000 0.424 62 V N 3.303 123.157 119.914 -0.100 0.000 2.864 62 V HA 0.777 4.897 4.120 -0.000 0.000 0.314 62 V C -0.790 175.250 176.094 -0.090 0.000 1.073 62 V CA -0.788 61.469 62.300 -0.073 0.000 0.956 62 V CB 2.364 34.161 31.823 -0.042 0.000 1.023 62 V HN 0.669 nan 8.190 nan 0.000 0.435 63 I N 1.987 122.503 120.570 -0.089 0.000 2.500 63 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 63 I C -0.830 175.281 176.117 -0.010 0.000 1.063 63 I CA -0.494 60.755 61.300 -0.085 0.000 1.062 63 I CB 1.683 39.519 38.000 -0.274 0.000 1.223 63 I HN 0.736 nan 8.210 nan 0.000 0.435 64 D N 5.426 125.847 120.400 0.035 0.000 2.697 64 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 64 D C 1.181 177.487 176.300 0.010 0.000 1.167 64 D CA 1.960 55.981 54.000 0.035 0.000 0.656 64 D CB -0.809 40.038 40.800 0.078 0.000 1.025 64 D HN 1.146 nan 8.370 nan 0.000 0.419 65 G N -0.474 108.324 108.800 -0.003 0.000 2.179 65 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 65 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 65 G C 0.114 175.013 174.900 -0.001 0.000 0.977 65 G CA 0.515 45.612 45.100 -0.005 0.000 0.641 65 G HN 0.547 nan 8.290 nan 0.000 0.533 66 Q N -0.201 119.598 119.800 -0.002 0.000 2.331 66 Q HA 0.667 5.007 4.340 -0.000 0.000 0.267 66 Q C -0.107 175.894 176.000 0.002 0.000 1.006 66 Q CA -1.138 54.669 55.803 0.006 0.000 0.818 66 Q CB 2.463 31.209 28.738 0.014 0.000 1.276 66 Q HN 0.283 nan 8.270 nan 0.000 0.450 67 I N 2.796 123.374 120.570 0.013 0.000 2.775 67 I HA -0.120 4.050 4.170 -0.000 0.000 0.290 67 I C 0.050 176.185 176.117 0.030 0.000 1.203 67 I CA 0.817 62.125 61.300 0.013 0.000 1.433 67 I CB 0.903 38.918 38.000 0.024 0.000 1.354 67 I HN 0.667 nan 8.210 nan 0.000 0.579 68 V N 7.223 127.150 119.914 0.021 0.000 3.371 68 V HA 0.353 4.473 4.120 -0.000 0.000 0.246 68 V C 0.362 176.492 176.094 0.060 0.000 1.303 68 V CA 0.242 62.579 62.300 0.062 0.000 1.156 68 V CB 0.223 32.083 31.823 0.061 0.000 0.929 68 V HN 0.776 nan 8.190 nan 0.000 0.459 69 M N -0.556 119.057 119.600 0.021 0.000 2.426 69 M HA 0.408 4.888 4.480 -0.000 0.000 0.289 69 M C -1.741 174.559 176.300 -0.000 0.000 1.168 69 M CA -0.043 55.274 55.300 0.028 0.000 0.933 69 M CB 2.518 35.141 32.600 0.039 0.000 1.750 69 M HN 0.028 nan 8.290 nan 0.000 0.494 70 T N 2.881 117.460 114.554 0.041 0.000 2.815 70 T HA 0.795 5.145 4.350 -0.000 0.000 0.289 70 T C -0.195 174.558 174.700 0.088 0.000 1.000 70 T CA -0.368 61.762 62.100 0.049 0.000 0.958 70 T CB 1.387 70.296 68.868 0.068 0.000 0.944 70 T HN 0.847 nan 8.240 nan 0.000 0.442 71 G N 2.121 110.978 108.800 0.096 0.000 2.772 71 G HA2 0.727 4.687 3.960 -0.000 0.000 0.284 71 G HA3 0.727 4.687 3.960 -0.000 0.000 0.284 71 G C -1.916 173.080 174.900 0.159 0.000 1.217 71 G CA -0.627 44.568 45.100 0.158 0.000 0.831 71 G HN 0.589 nan 8.290 nan 0.000 0.523 72 I N 0.434 121.104 120.570 0.166 0.000 2.569 72 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 72 I C -0.316 175.896 176.117 0.158 0.000 1.088 72 I CA -0.400 60.965 61.300 0.108 0.000 1.047 72 I CB 2.352 40.326 38.000 -0.044 0.000 1.237 72 I HN 0.329 nan 8.210 nan 0.000 0.421 73 I N 5.385 126.074 120.570 0.199 0.000 2.578 73 I HA 0.049 4.219 4.170 -0.000 0.000 0.286 73 I C 1.468 177.597 176.117 0.020 0.000 1.126 73 I CA 0.522 61.923 61.300 0.169 0.000 1.380 73 I CB 0.610 38.710 38.000 0.166 0.000 1.408 73 I HN 0.905 nan 8.210 nan 0.000 0.532 74 G N 4.554 113.308 108.800 -0.077 0.000 2.453 74 G HA2 0.006 3.966 3.960 -0.000 0.000 0.215 74 G HA3 0.006 3.966 3.960 -0.000 0.000 0.215 74 G C 0.407 175.274 174.900 -0.056 0.000 1.147 74 G CA 0.631 45.673 45.100 -0.096 0.000 0.802 74 G HN 0.625 nan 8.290 nan 0.000 0.535 75 S N -1.652 114.021 115.700 -0.045 0.000 2.537 75 S HA 0.620 5.090 4.470 -0.000 0.000 0.271 75 S C -1.406 173.202 174.600 0.013 0.000 1.148 75 S CA -0.761 57.427 58.200 -0.020 0.000 0.868 75 S CB 2.384 65.560 63.200 -0.041 0.000 1.115 75 S HN 0.269 nan 8.310 nan 0.000 0.461 76 Q N 1.127 120.946 119.800 0.032 0.000 2.372 76 Q HA 0.622 4.961 4.340 -0.000 0.000 0.273 76 Q C -1.514 174.523 176.000 0.062 0.000 1.078 76 Q CA -0.733 55.106 55.803 0.059 0.000 0.806 76 Q CB 1.978 30.756 28.738 0.066 0.000 1.332 76 Q HN 0.800 nan 8.270 nan 0.000 0.435 77 R N 1.843 122.392 120.500 0.082 0.000 2.575 77 R HA 0.317 4.657 4.340 -0.000 0.000 0.293 77 R C -1.892 174.491 176.300 0.138 0.000 0.983 77 R CA -0.662 55.487 56.100 0.082 0.000 0.887 77 R CB 1.360 31.687 30.300 0.044 0.000 1.184 77 R HN 0.741 nan 8.270 nan 0.000 0.445 78 H N 1.762 120.853 119.070 0.036 0.000 2.595 78 H HA 0.491 5.046 4.556 -0.000 0.000 0.313 78 H C -0.819 174.527 175.328 0.031 0.000 1.023 78 H CA -0.164 55.907 56.048 0.038 0.000 1.218 78 H CB 1.630 31.413 29.762 0.036 0.000 1.403 78 H HN 0.774 nan 8.280 nan 0.000 0.477 79 G N 4.435 112.961 108.800 -0.457 0.000 2.461 79 G HA2 0.536 4.496 3.960 -0.000 0.000 0.323 79 G HA3 0.536 4.496 3.960 -0.000 0.000 0.323 79 G C -1.402 173.246 174.900 -0.420 0.000 1.229 79 G CA -1.011 43.884 45.100 -0.342 0.000 0.941 79 G HN 0.749 nan 8.290 nan 0.000 0.477 80 K N -0.092 120.150 120.400 -0.263 0.000 2.527 80 K HA 0.751 5.071 4.320 -0.000 0.000 0.260 80 K C -0.646 175.915 176.600 -0.066 0.000 0.937 80 K CA -0.753 55.448 56.287 -0.145 0.000 0.826 80 K CB 2.012 34.450 32.500 -0.105 0.000 1.359 80 K HN 0.662 nan 8.250 nan 0.000 0.434 81 S N 0.355 116.033 115.700 -0.038 0.000 2.810 81 S HA 0.310 4.779 4.470 -0.000 0.000 0.315 81 S C 0.886 175.482 174.600 -0.007 0.000 1.138 81 S CA -0.620 57.568 58.200 -0.019 0.000 0.889 81 S CB 1.498 64.687 63.200 -0.018 0.000 1.236 81 S HN 0.848 nan 8.310 nan 0.000 0.548 82 K N 0.097 120.495 120.400 -0.002 0.000 2.020 82 K HA -0.057 4.262 4.320 -0.000 0.000 0.212 82 K C 1.762 178.364 176.600 0.004 0.000 1.050 82 K CA 1.921 58.210 56.287 0.003 0.000 0.929 82 K CB -1.229 31.273 32.500 0.002 0.000 0.714 82 K HN 0.671 nan 8.250 nan 0.000 0.443 83 G N 0.703 109.504 108.800 0.002 0.000 2.777 83 G HA2 0.011 3.971 3.960 -0.000 0.000 0.211 83 G HA3 0.011 3.971 3.960 -0.000 0.000 0.211 83 G C 0.214 175.118 174.900 0.007 0.000 1.149 83 G CA 0.340 45.443 45.100 0.004 0.000 0.785 83 G HN 0.538 nan 8.290 nan 0.000 0.536 84 S N -1.478 114.224 115.700 0.004 0.000 2.570 84 S HA 0.768 5.238 4.470 -0.000 0.000 0.270 84 S C -1.181 173.418 174.600 -0.001 0.000 1.149 84 S CA -1.038 57.166 58.200 0.006 0.000 0.837 84 S CB 2.885 66.088 63.200 0.004 0.000 1.124 84 S HN 0.186 nan 8.310 nan 0.000 0.465 85 R N 0.781 121.288 120.500 0.013 0.000 2.510 85 R HA 0.502 4.841 4.340 -0.000 0.000 0.287 85 R C -1.626 174.698 176.300 0.040 0.000 1.084 85 R CA -0.216 55.893 56.100 0.015 0.000 0.934 85 R CB 1.332 31.686 30.300 0.090 0.000 1.201 85 R HN 0.944 nan 8.270 nan 0.000 0.431 86 E N 4.268 124.460 120.200 -0.013 0.000 2.356 86 E HA 0.366 4.715 4.350 -0.000 0.000 0.275 86 E C -1.787 174.896 176.600 0.138 0.000 0.904 86 E CA -1.068 55.380 56.400 0.080 0.000 0.757 86 E CB 2.128 31.872 29.700 0.073 0.000 1.232 86 E HN 0.274 nan 8.360 nan 0.000 0.442 87 L N 2.172 123.529 121.223 0.224 0.000 2.325 87 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 87 L C -1.147 175.849 176.870 0.210 0.000 1.004 87 L CA -0.130 54.867 54.840 0.261 0.000 0.823 87 L CB 1.720 43.924 42.059 0.241 0.000 1.236 87 L HN 0.750 nan 8.230 nan 0.000 0.415 88 S N 5.056 120.860 115.700 0.173 0.000 2.536 88 S HA 0.891 5.361 4.470 -0.000 0.000 0.298 88 S C -0.869 173.823 174.600 0.154 0.000 1.083 88 S CA -0.855 57.447 58.200 0.170 0.000 0.995 88 S CB 1.621 64.891 63.200 0.115 0.000 1.058 88 S HN 0.556 nan 8.310 nan 0.000 0.488 89 L N 2.205 123.543 121.223 0.192 0.000 2.410 89 L HA 0.757 5.097 4.340 -0.000 0.000 0.270 89 L C -0.305 176.682 176.870 0.195 0.000 0.983 89 L CA -0.516 54.439 54.840 0.191 0.000 0.822 89 L CB 2.376 44.577 42.059 0.236 0.000 1.285 89 L HN 1.005 nan 8.230 nan 0.000 0.409 90 S N 0.730 116.452 115.700 0.036 0.000 2.627 90 S HA 1.026 5.496 4.470 -0.000 0.000 0.283 90 S C -0.436 173.828 174.600 -0.561 0.000 1.127 90 S CA -0.350 57.706 58.200 -0.240 0.000 0.863 90 S CB 2.657 65.725 63.200 -0.220 0.000 1.121 90 S HN 0.957 nan 8.310 nan 0.000 0.479 91 G N 0.204 108.242 108.800 -1.269 0.000 2.427 91 G HA2 0.617 4.577 3.960 -0.000 0.000 0.306 91 G HA3 0.617 4.577 3.960 -0.000 0.000 0.306 91 G C -2.012 172.310 174.900 -0.962 0.000 1.280 91 G CA -0.988 43.494 45.100 -1.031 0.000 0.837 91 G HN 0.772 nan 8.290 nan 0.000 0.482 92 R N -0.179 120.051 120.500 -0.450 0.000 2.867 92 R HA 0.490 4.830 4.340 -0.000 0.000 0.268 92 R C -0.658 175.623 176.300 -0.031 0.000 1.014 92 R CA -0.788 55.172 56.100 -0.233 0.000 0.946 92 R CB 1.770 31.913 30.300 -0.260 0.000 1.208 92 R HN 0.785 nan 8.270 nan 0.000 0.477 93 D N 0.625 121.019 120.400 -0.010 0.000 2.346 93 D HA -0.053 4.587 4.640 -0.000 0.000 0.249 93 D C 1.015 177.287 176.300 -0.047 0.000 1.308 93 D CA -0.127 53.888 54.000 0.025 0.000 0.987 93 D CB 0.510 41.326 40.800 0.027 0.000 1.114 93 D HN 0.441 nan 8.370 nan 0.000 0.529 94 L N -0.664 120.577 121.223 0.030 0.000 2.376 94 L HA -0.006 4.333 4.340 -0.000 0.000 0.219 94 L C 2.450 179.337 176.870 0.029 0.000 1.133 94 L CA 0.884 55.783 54.840 0.098 0.000 0.816 94 L CB -0.607 41.582 42.059 0.216 0.000 0.933 94 L HN 0.541 nan 8.230 nan 0.000 0.449 95 A N 0.700 123.466 122.820 -0.090 0.000 2.131 95 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 95 A C 2.402 179.792 177.584 -0.322 0.000 1.158 95 A CA 1.461 53.337 52.037 -0.268 0.000 0.665 95 A CB -0.971 17.576 19.000 -0.755 0.000 0.795 95 A HN 0.450 nan 8.150 nan 0.000 0.460 96 G N -0.778 107.829 108.800 -0.321 0.000 2.469 96 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 96 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 96 G C 1.268 175.954 174.900 -0.356 0.000 1.136 96 G CA 1.183 46.063 45.100 -0.367 0.000 0.759 96 G HN 0.460 nan 8.290 nan 0.000 0.562 97 F N 0.584 120.344 119.950 -0.316 0.000 2.134 97 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 97 F C 2.614 178.038 175.800 -0.627 0.000 1.097 97 F CA 0.843 58.534 58.000 -0.514 0.000 1.264 97 F CB -0.283 38.136 39.000 -0.968 0.000 1.001 97 F HN 0.028 nan 8.300 nan 0.000 0.479 98 L N -1.244 119.773 121.223 -0.345 0.000 2.270 98 L HA -0.065 4.274 4.340 -0.000 0.000 0.210 98 L C 2.282 179.166 176.870 0.023 0.000 1.104 98 L CA 0.499 55.201 54.840 -0.231 0.000 0.804 98 L CB -0.852 41.246 42.059 0.064 0.000 0.937 98 L HN 0.014 nan 8.230 nan 0.000 0.450 99 V N 0.277 120.170 119.914 -0.035 0.000 2.343 99 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 99 V C 2.024 178.112 176.094 -0.010 0.000 1.051 99 V CA 1.871 64.154 62.300 -0.030 0.000 1.036 99 V CB -0.379 31.321 31.823 -0.204 0.000 0.654 99 V HN 0.408 nan 8.190 nan 0.000 0.451 100 D N -1.168 119.209 120.400 -0.039 0.000 2.213 100 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 100 D C 0.801 177.143 176.300 0.070 0.000 0.961 100 D CA 0.537 54.540 54.000 0.005 0.000 0.853 100 D CB -0.146 40.650 40.800 -0.007 0.000 0.967 100 D HN 0.417 nan 8.370 nan 0.000 0.496 101 C N 0.726 120.086 119.300 0.100 0.000 2.364 101 C HA 0.508 4.968 4.460 -0.000 0.000 0.356 101 C C 0.769 175.872 174.990 0.188 0.000 1.201 101 C CA -0.887 58.252 59.018 0.201 0.000 2.227 101 C CB 1.338 29.319 27.740 0.401 0.000 2.387 101 C HN 0.054 nan 8.230 nan 0.000 0.546 102 S N 1.598 117.410 115.700 0.187 0.000 2.549 102 S HA 0.423 4.893 4.470 -0.000 0.000 0.279 102 S C 0.367 175.071 174.600 0.174 0.000 1.321 102 S CA -0.409 57.881 58.200 0.150 0.000 1.054 102 S CB 0.496 63.766 63.200 0.117 0.000 0.899 102 S HN 0.949 nan 8.310 nan 0.000 0.497 103 A N 5.375 128.279 122.820 0.141 0.000 2.425 103 A HA 0.543 4.863 4.320 -0.000 0.000 0.249 103 A C -1.672 175.973 177.584 0.102 0.000 1.084 103 A CA -1.228 50.889 52.037 0.133 0.000 0.781 103 A CB -0.324 18.737 19.000 0.101 0.000 1.019 103 A HN 0.582 nan 8.150 nan 0.000 0.490 104 P HA 0.154 nan 4.420 nan 0.000 0.275 104 P C -0.907 176.417 177.300 0.041 0.000 1.266 104 P CA -0.403 62.730 63.100 0.055 0.000 0.793 104 P CB 0.466 32.190 31.700 0.040 0.000 1.074 105 Q N 0.522 120.339 119.800 0.028 0.000 2.323 105 Q HA 0.334 4.674 4.340 -0.000 0.000 0.257 105 Q C -0.623 175.384 176.000 0.012 0.000 1.022 105 Q CA -0.050 55.766 55.803 0.021 0.000 0.919 105 Q CB 0.066 28.814 28.738 0.016 0.000 1.220 105 Q HN 0.314 nan 8.270 nan 0.000 0.427 106 L N 3.772 125.000 121.223 0.009 0.000 2.409 106 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 106 L C -0.533 176.330 176.870 -0.011 0.000 0.980 106 L CA -0.256 54.583 54.840 -0.002 0.000 0.826 106 L CB 1.946 44.004 42.059 -0.001 0.000 1.268 106 L HN 0.587 nan 8.230 nan 0.000 0.407 107 N N 3.648 122.339 118.700 -0.016 0.000 2.437 107 N HA 0.150 4.889 4.740 -0.000 0.000 0.243 107 N C 0.701 176.192 175.510 -0.032 0.000 1.041 107 N CA -0.094 52.942 53.050 -0.023 0.000 0.940 107 N CB 1.485 39.961 38.487 -0.019 0.000 1.133 107 N HN 0.542 nan 8.380 nan 0.000 0.506 108 V N 1.499 121.386 119.914 -0.045 0.000 3.608 108 V HA 0.180 4.300 4.120 -0.000 0.000 0.269 108 V C 1.028 177.086 176.094 -0.060 0.000 1.245 108 V CA -0.051 62.215 62.300 -0.057 0.000 1.138 108 V CB -0.606 31.172 31.823 -0.076 0.000 0.841 108 V HN 0.499 nan 8.190 nan 0.000 0.451 109 K N 1.522 121.890 120.400 -0.054 0.000 2.466 109 K HA 0.262 4.581 4.320 -0.000 0.000 0.278 109 K C 1.363 177.936 176.600 -0.045 0.000 1.048 109 K CA 1.216 57.473 56.287 -0.051 0.000 1.088 109 K CB -0.114 32.361 32.500 -0.041 0.000 0.884 109 K HN 0.759 nan 8.250 nan 0.000 0.478 110 G N 3.586 112.357 108.800 -0.049 0.000 2.268 110 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.240 110 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.240 110 G C 0.262 175.134 174.900 -0.047 0.000 1.010 110 G CA 0.201 45.275 45.100 -0.044 0.000 0.618 110 G HN 0.582 nan 8.290 nan 0.000 0.516 111 M N 1.959 121.529 119.600 -0.050 0.000 2.245 111 M HA 0.284 4.764 4.480 -0.000 0.000 0.344 111 M C 0.885 177.147 176.300 -0.062 0.000 1.170 111 M CA 0.353 55.621 55.300 -0.053 0.000 1.135 111 M CB 0.446 33.014 32.600 -0.053 0.000 1.574 111 M HN 0.119 nan 8.290 nan 0.000 0.452 112 T N 2.022 116.539 114.554 -0.061 0.000 2.934 112 T HA -0.013 4.336 4.350 -0.000 0.000 0.306 112 T C 1.254 175.907 174.700 -0.079 0.000 1.042 112 T CA -0.217 61.842 62.100 -0.069 0.000 1.145 112 T CB 0.948 69.779 68.868 -0.061 0.000 0.982 112 T HN 0.616 nan 8.240 nan 0.000 0.544 113 V N 4.892 124.750 119.914 -0.093 0.000 2.392 113 V HA -0.127 3.992 4.120 -0.000 0.000 0.249 113 V C 2.107 178.139 176.094 -0.104 0.000 1.059 113 V CA 1.897 64.132 62.300 -0.108 0.000 1.051 113 V CB -0.500 31.248 31.823 -0.124 0.000 0.658 113 V HN 0.795 nan 8.190 nan 0.000 0.455 114 L N 0.407 121.573 121.223 -0.096 0.000 2.056 114 L HA -0.112 4.227 4.340 -0.000 0.000 0.207 114 L C 2.208 179.036 176.870 -0.069 0.000 1.078 114 L CA 2.431 57.219 54.840 -0.087 0.000 0.749 114 L CB -1.068 40.943 42.059 -0.079 0.000 0.901 114 L HN 0.363 nan 8.230 nan 0.000 0.433 115 D N 0.049 120.412 120.400 -0.061 0.000 2.097 115 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 115 D C 2.189 178.461 176.300 -0.047 0.000 0.989 115 D CA 1.621 55.592 54.000 -0.048 0.000 0.827 115 D CB -0.240 40.533 40.800 -0.045 0.000 0.966 115 D HN 0.492 nan 8.370 nan 0.000 0.456 116 A N 1.305 124.090 122.820 -0.058 0.000 1.917 116 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 116 A C 2.348 179.899 177.584 -0.056 0.000 1.182 116 A CA 2.577 54.579 52.037 -0.059 0.000 0.633 116 A CB -0.733 18.220 19.000 -0.077 0.000 0.819 116 A HN 0.263 nan 8.150 nan 0.000 0.448 117 A N -0.527 122.249 122.820 -0.073 0.000 1.898 117 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 117 A C 2.117 179.684 177.584 -0.028 0.000 1.181 117 A CA 1.796 53.789 52.037 -0.074 0.000 0.620 117 A CB -0.425 18.509 19.000 -0.110 0.000 0.819 117 A HN 0.543 nan 8.150 nan 0.000 0.442 118 K N -0.541 119.843 120.400 -0.026 0.000 2.063 118 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 118 K C 2.213 178.821 176.600 0.013 0.000 1.048 118 K CA 1.771 58.055 56.287 -0.004 0.000 0.928 118 K CB -0.112 32.379 32.500 -0.015 0.000 0.713 118 K HN 0.332 nan 8.250 nan 0.000 0.442 119 K N 1.423 121.823 120.400 0.001 0.000 2.057 119 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 119 K C 1.816 178.438 176.600 0.038 0.000 1.050 119 K CA 1.127 57.418 56.287 0.005 0.000 0.935 119 K CB -0.237 32.258 32.500 -0.010 0.000 0.715 119 K HN 0.042 nan 8.250 nan 0.000 0.439 120 L N -0.123 121.131 121.223 0.051 0.000 2.131 120 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 120 L C 2.217 179.232 176.870 0.243 0.000 1.092 120 L CA 1.300 56.209 54.840 0.114 0.000 0.759 120 L CB -0.426 41.670 42.059 0.061 0.000 0.903 120 L HN 0.270 nan 8.230 nan 0.000 0.435 121 A N -0.685 122.255 122.820 0.200 0.000 2.178 121 A HA 0.189 4.508 4.320 -0.000 0.000 0.211 121 A C 2.458 180.212 177.584 0.283 0.000 1.157 121 A CA 0.848 53.069 52.037 0.307 0.000 0.780 121 A CB -0.299 18.811 19.000 0.183 0.000 0.828 121 A HN 0.327 nan 8.150 nan 0.000 0.476 122 A N 1.364 124.254 122.820 0.117 0.000 1.917 122 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 122 A C 0.140 177.661 177.584 -0.105 0.000 1.182 122 A CA 1.970 54.012 52.037 0.008 0.000 0.633 122 A CB -1.758 17.226 19.000 -0.028 0.000 0.819 122 A HN 0.445 nan 8.150 nan 0.000 0.448 123 P HA -0.104 nan 4.420 nan 0.000 0.226 123 P C -0.187 176.586 177.300 -0.880 0.000 1.146 123 P CA 0.757 63.422 63.100 -0.725 0.000 0.773 123 P CB 0.052 30.985 31.700 -1.278 0.000 0.772 124 W N -0.636 120.590 121.300 -0.123 0.000 2.406 124 W HA 0.275 4.935 4.660 -0.000 0.000 0.308 124 W C -2.190 174.253 176.519 -0.127 0.000 0.965 124 W CA -1.911 55.306 57.345 -0.212 0.000 1.589 124 W CB 1.125 30.415 29.460 -0.284 0.000 1.417 124 W HN 0.092 nan 8.180 nan 0.000 0.415 125 P HA -0.213 nan 4.420 nan 0.000 0.222 125 P C 1.423 178.752 177.300 0.047 0.000 1.147 125 P CA 1.775 64.883 63.100 0.013 0.000 0.790 125 P CB 0.449 32.135 31.700 -0.024 0.000 0.780 126 Q N -0.197 119.636 119.800 0.055 0.000 2.197 126 Q HA -0.145 4.194 4.340 -0.000 0.000 0.211 126 Q C 0.764 176.836 176.000 0.120 0.000 0.993 126 Q CA 0.961 56.822 55.803 0.096 0.000 0.883 126 Q CB -1.111 27.701 28.738 0.124 0.000 0.916 126 Q HN 0.330 nan 8.270 nan 0.000 0.418 127 I N 1.862 122.514 120.570 0.137 0.000 2.329 127 I HA 0.006 4.176 4.170 -0.000 0.000 0.295 127 I C 0.864 177.036 176.117 0.092 0.000 1.109 127 I CA 0.018 61.397 61.300 0.131 0.000 1.297 127 I CB 0.638 38.735 38.000 0.163 0.000 1.433 127 I HN 0.154 nan 8.210 nan 0.000 0.509 128 K N 4.706 125.151 120.400 0.074 0.000 2.284 128 K HA 0.305 4.625 4.320 -0.000 0.000 0.198 128 K C 0.616 177.241 176.600 0.041 0.000 1.048 128 K CA 0.280 56.598 56.287 0.052 0.000 0.987 128 K CB 0.487 33.015 32.500 0.047 0.000 0.800 128 K HN 0.618 nan 8.250 nan 0.000 0.486 129 A N 1.164 124.010 122.820 0.044 0.000 2.454 129 A HA 0.606 4.926 4.320 -0.000 0.000 0.302 129 A C -1.021 176.578 177.584 0.025 0.000 1.079 129 A CA -0.617 51.438 52.037 0.029 0.000 0.731 129 A CB 1.881 20.897 19.000 0.026 0.000 1.299 129 A HN -0.076 nan 8.150 nan 0.000 0.413 130 V N 2.000 121.918 119.914 0.006 0.000 2.483 130 V HA 0.621 4.741 4.120 -0.000 0.000 0.297 130 V C -0.264 175.808 176.094 -0.037 0.000 1.027 130 V CA -0.473 61.817 62.300 -0.017 0.000 0.855 130 V CB 1.195 33.010 31.823 -0.014 0.000 0.995 130 V HN 1.224 nan 8.190 nan 0.000 0.424 131 V N 3.124 122.999 119.914 -0.064 0.000 2.914 131 V HA 0.790 4.909 4.120 -0.000 0.000 0.314 131 V C -0.966 175.061 176.094 -0.111 0.000 1.084 131 V CA -1.123 61.138 62.300 -0.065 0.000 0.963 131 V CB 2.130 33.932 31.823 -0.034 0.000 1.025 131 V HN 0.666 nan 8.190 nan 0.000 0.432 132 L N 2.884 124.051 121.223 -0.093 0.000 2.264 132 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 132 L C 0.399 177.217 176.870 -0.087 0.000 1.044 132 L CA 0.089 54.856 54.840 -0.122 0.000 0.807 132 L CB 1.050 43.038 42.059 -0.117 0.000 1.192 132 L HN 0.784 nan 8.230 nan 0.000 0.425 133 K N 5.335 125.674 120.400 -0.101 0.000 2.778 133 K HA 0.629 4.949 4.320 -0.000 0.000 0.238 133 K C -0.648 175.858 176.600 -0.158 0.000 1.233 133 K CA -0.154 56.160 56.287 0.045 0.000 1.195 133 K CB 0.495 33.116 32.500 0.201 0.000 1.743 133 K HN 0.714 nan 8.250 nan 0.000 0.418 134 A N 0.374 122.947 122.820 -0.412 0.000 2.567 134 A HA 0.330 4.650 4.320 -0.000 0.000 0.289 134 A C 0.263 177.477 177.584 -0.617 0.000 1.177 134 A CA -0.643 50.885 52.037 -0.848 0.000 0.694 134 A CB 0.975 19.674 19.000 -0.502 0.000 1.292 134 A HN 0.333 nan 8.150 nan 0.000 0.425 135 E N 0.236 120.112 120.200 -0.541 0.000 2.033 135 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 135 E C 0.304 176.812 176.600 -0.153 0.000 0.979 135 E CA 1.051 57.309 56.400 -0.238 0.000 0.802 135 E CB -0.009 29.607 29.700 -0.141 0.000 0.763 135 E HN 0.699 nan 8.360 nan 0.000 0.449 136 N N 0.508 119.108 118.700 -0.167 0.000 2.619 136 N HA 0.067 4.807 4.740 -0.000 0.000 0.294 136 N C -0.913 174.515 175.510 -0.136 0.000 1.279 136 N CA -0.512 52.464 53.050 -0.124 0.000 0.867 136 N CB 1.099 39.527 38.487 -0.098 0.000 1.329 136 N HN -0.162 nan 8.380 nan 0.000 0.557 137 N N 0.271 118.906 118.700 -0.108 0.000 2.790 137 N HA 0.361 5.101 4.740 -0.000 0.000 0.256 137 N C -2.787 172.667 175.510 -0.092 0.000 1.409 137 N CA -1.347 51.641 53.050 -0.103 0.000 0.799 137 N CB 0.530 38.965 38.487 -0.086 0.000 1.170 137 N HN 0.418 nan 8.380 nan 0.000 0.507 138 P HA 0.257 nan 4.420 nan 0.000 0.275 138 P C -0.430 176.820 177.300 -0.084 0.000 1.228 138 P CA -0.458 62.589 63.100 -0.089 0.000 0.786 138 P CB 1.023 32.665 31.700 -0.097 0.000 0.927 139 A N 3.165 125.942 122.820 -0.073 0.000 2.445 139 A HA 0.326 4.646 4.320 -0.000 0.000 0.242 139 A C 0.318 177.856 177.584 -0.076 0.000 1.075 139 A CA -0.239 51.757 52.037 -0.069 0.000 0.777 139 A CB -0.437 18.528 19.000 -0.058 0.000 1.013 139 A HN 0.552 nan 8.150 nan 0.000 0.493 140 L N 1.558 122.734 121.223 -0.079 0.000 2.375 140 L HA 0.577 4.917 4.340 -0.000 0.000 0.268 140 L C 1.266 178.089 176.870 -0.079 0.000 1.058 140 L CA -0.430 54.356 54.840 -0.090 0.000 0.803 140 L CB 1.418 43.416 42.059 -0.103 0.000 1.212 140 L HN 0.866 nan 8.230 nan 0.000 0.451 141 G N 0.337 109.087 108.800 -0.084 0.000 2.510 141 G HA2 0.252 4.212 3.960 -0.000 0.000 0.280 141 G HA3 0.252 4.212 3.960 -0.000 0.000 0.280 141 G C -0.576 174.280 174.900 -0.073 0.000 1.386 141 G CA -0.675 44.383 45.100 -0.069 0.000 1.047 141 G HN 0.392 nan 8.290 nan 0.000 0.527 142 K N 0.749 121.116 120.400 -0.055 0.000 2.378 142 K HA 0.164 4.484 4.320 -0.000 0.000 0.288 142 K C -0.441 176.117 176.600 -0.069 0.000 1.057 142 K CA 0.131 56.388 56.287 -0.049 0.000 0.971 142 K CB 0.916 33.401 32.500 -0.025 0.000 0.975 142 K HN 0.127 nan 8.250 nan 0.000 0.475 143 I N 3.465 123.974 120.570 -0.101 0.000 2.362 143 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 143 I C 0.148 176.236 176.117 -0.049 0.000 0.994 143 I CA -0.691 60.515 61.300 -0.157 0.000 1.158 143 I CB 1.571 39.375 38.000 -0.325 0.000 1.315 143 I HN 0.340 nan 8.210 nan 0.000 0.451 144 D N 6.536 126.960 120.400 0.039 0.000 2.256 144 D HA 0.286 4.926 4.640 -0.000 0.000 0.250 144 D C 0.125 176.484 176.300 0.099 0.000 1.093 144 D CA -0.082 53.955 54.000 0.062 0.000 0.882 144 D CB 2.138 42.980 40.800 0.070 0.000 1.185 144 D HN 0.294 nan 8.370 nan 0.000 0.437 145 I N -0.315 120.295 120.570 0.066 0.000 2.355 145 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 145 I C -0.141 176.012 176.117 0.060 0.000 0.999 145 I CA -0.714 60.630 61.300 0.075 0.000 1.163 145 I CB 1.154 39.188 38.000 0.057 0.000 1.316 145 I HN 0.045 nan 8.210 nan 0.000 0.454 146 E N 8.070 128.308 120.200 0.062 0.000 2.331 146 E HA 0.368 4.718 4.350 -0.000 0.000 0.272 146 E C -2.305 174.323 176.600 0.048 0.000 1.036 146 E CA -1.805 54.624 56.400 0.049 0.000 0.864 146 E CB 0.251 29.977 29.700 0.044 0.000 1.035 146 E HN 0.475 nan 8.360 nan 0.000 0.408 147 P HA -0.144 nan 4.420 nan 0.000 0.263 147 P C 0.905 178.232 177.300 0.045 0.000 1.162 147 P CA 1.275 64.400 63.100 0.041 0.000 0.758 147 P CB 0.323 32.044 31.700 0.034 0.000 0.773 148 G N 1.787 110.617 108.800 0.050 0.000 2.320 148 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 148 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 148 G C 0.243 175.181 174.900 0.062 0.000 1.033 148 G CA 0.087 45.218 45.100 0.053 0.000 0.620 148 G HN 0.601 nan 8.290 nan 0.000 0.517 149 E N 2.248 122.487 120.200 0.064 0.000 2.481 149 E HA 0.364 4.714 4.350 -0.000 0.000 0.263 149 E C 1.322 177.976 176.600 0.090 0.000 0.992 149 E CA 0.744 57.188 56.400 0.074 0.000 0.938 149 E CB 0.389 30.133 29.700 0.073 0.000 0.933 149 E HN 0.556 nan 8.360 nan 0.000 0.453 150 T N -1.061 113.555 114.554 0.103 0.000 2.816 150 T HA 0.108 4.458 4.350 -0.000 0.000 0.282 150 T C 1.350 176.130 174.700 0.133 0.000 0.993 150 T CA -0.944 61.230 62.100 0.123 0.000 0.994 150 T CB 1.109 70.058 68.868 0.135 0.000 1.025 150 T HN 0.197 nan 8.240 nan 0.000 0.529 151 V N 0.078 120.082 119.914 0.150 0.000 2.407 151 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 151 V C 2.090 178.260 176.094 0.126 0.000 1.055 151 V CA 1.587 63.973 62.300 0.144 0.000 1.049 151 V CB -1.080 30.841 31.823 0.164 0.000 0.662 151 V HN 0.879 nan 8.190 nan 0.000 0.455 152 W N 0.695 121.992 121.300 -0.004 0.000 2.409 152 W HA -0.144 4.515 4.660 -0.000 0.000 0.299 152 W C 2.402 178.931 176.519 0.017 0.000 1.203 152 W CA 1.654 58.995 57.345 -0.006 0.000 1.298 152 W CB -0.120 29.332 29.460 -0.013 0.000 1.127 152 W HN 0.333 nan 8.180 nan 0.000 0.528 153 Q N 0.234 120.128 119.800 0.157 0.000 2.061 153 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 153 Q C 2.489 178.502 176.000 0.021 0.000 0.984 153 Q CA 2.208 58.063 55.803 0.086 0.000 0.846 153 Q CB -0.617 28.185 28.738 0.108 0.000 0.902 153 Q HN 0.210 nan 8.270 nan 0.000 0.421 154 A N 0.834 123.670 122.820 0.026 0.000 1.877 154 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 154 A C 2.061 179.600 177.584 -0.075 0.000 1.186 154 A CA 1.322 53.369 52.037 0.017 0.000 0.620 154 A CB -0.736 18.282 19.000 0.029 0.000 0.822 154 A HN 0.354 nan 8.150 nan 0.000 0.443 155 L N -0.056 121.056 121.223 -0.184 0.000 2.042 155 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 155 L C 2.471 179.112 176.870 -0.381 0.000 1.076 155 L CA 2.825 57.474 54.840 -0.319 0.000 0.749 155 L CB -1.039 40.725 42.059 -0.492 0.000 0.893 155 L HN 0.405 nan 8.230 nan 0.000 0.432 156 T N -1.735 112.555 114.554 -0.439 0.000 2.708 156 T HA -0.261 4.088 4.350 -0.000 0.000 0.266 156 T C 1.794 176.443 174.700 -0.084 0.000 1.037 156 T CA 1.719 63.617 62.100 -0.336 0.000 1.146 156 T CB -0.546 68.180 68.868 -0.236 0.000 0.865 156 T HN 0.608 nan 8.240 nan 0.000 0.435 157 H N 0.377 119.371 119.070 -0.128 0.000 2.319 157 H HA -0.052 4.503 4.556 -0.000 0.000 0.299 157 H C 2.306 177.582 175.328 -0.088 0.000 1.092 157 H CA 1.264 57.268 56.048 -0.073 0.000 1.302 157 H CB -0.187 29.549 29.762 -0.044 0.000 1.373 157 H HN 0.262 nan 8.280 nan 0.000 0.497 158 I N 0.923 121.404 120.570 -0.149 0.000 2.069 158 I HA -0.335 3.835 4.170 -0.000 0.000 0.237 158 I C 2.966 178.986 176.117 -0.162 0.000 1.053 158 I CA 1.357 62.532 61.300 -0.208 0.000 1.311 158 I CB -0.442 37.450 38.000 -0.180 0.000 1.030 158 I HN 0.383 nan 8.210 nan 0.000 0.398 159 A N 0.667 123.389 122.820 -0.163 0.000 1.892 159 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 159 A C 2.065 179.591 177.584 -0.096 0.000 1.188 159 A CA 2.374 54.321 52.037 -0.150 0.000 0.631 159 A CB -0.871 18.011 19.000 -0.196 0.000 0.822 159 A HN 0.474 nan 8.150 nan 0.000 0.447 160 N N 0.399 119.071 118.700 -0.047 0.000 2.166 160 N HA -0.143 4.596 4.740 -0.000 0.000 0.186 160 N C 2.032 177.528 175.510 -0.023 0.000 1.019 160 N CA 1.745 54.799 53.050 0.007 0.000 0.856 160 N CB -0.577 37.958 38.487 0.080 0.000 0.993 160 N HN 0.673 nan 8.380 nan 0.000 0.426 161 S N 0.231 115.911 115.700 -0.032 0.000 2.402 161 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 161 S C 1.523 176.070 174.600 -0.088 0.000 1.030 161 S CA 1.398 59.561 58.200 -0.060 0.000 1.003 161 S CB -0.621 62.503 63.200 -0.127 0.000 0.813 161 S HN 0.186 nan 8.310 nan 0.000 0.477 162 V N -2.689 117.162 119.914 -0.104 0.000 2.982 162 V HA 0.781 4.901 4.120 -0.000 0.000 0.368 162 V C 1.147 177.164 176.094 -0.130 0.000 1.350 162 V CA -0.288 61.943 62.300 -0.117 0.000 1.251 162 V CB -0.891 30.859 31.823 -0.122 0.000 1.284 162 V HN 0.764 nan 8.190 nan 0.000 0.533 163 G N 0.762 109.488 108.800 -0.124 0.000 2.153 163 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 163 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 163 G C -0.179 174.611 174.900 -0.184 0.000 0.994 163 G CA 0.978 45.987 45.100 -0.153 0.000 0.698 163 G HN 0.646 nan 8.290 nan 0.000 0.521 164 L N -1.641 119.499 121.223 -0.139 0.000 2.211 164 L HA 0.832 5.172 4.340 -0.000 0.000 0.259 164 L C 0.247 177.121 176.870 0.007 0.000 1.031 164 L CA -1.373 53.389 54.840 -0.130 0.000 0.877 164 L CB 2.039 44.014 42.059 -0.141 0.000 1.457 164 L HN 0.211 nan 8.230 nan 0.000 0.466 165 H N 0.249 119.304 119.070 -0.024 0.000 3.046 165 H HA 0.398 4.953 4.556 -0.000 0.000 0.363 165 H C -2.870 172.604 175.328 0.244 0.000 1.203 165 H CA -1.419 54.735 56.048 0.177 0.000 1.169 165 H CB 3.383 33.406 29.762 0.435 0.000 1.851 165 H HN 0.222 nan 8.280 nan 0.000 0.546 166 P HA 0.249 nan 4.420 nan 0.000 0.290 166 P C -1.334 176.359 177.300 0.656 0.000 1.275 166 P CA -0.359 62.719 63.100 -0.038 0.000 0.841 166 P CB 1.383 32.677 31.700 -0.677 0.000 1.042 167 W N 1.834 123.416 121.300 0.469 0.000 3.161 167 W HA 0.498 5.158 4.660 -0.000 0.000 0.314 167 W C -2.617 174.151 176.519 0.414 0.000 1.245 167 W CA -0.991 56.705 57.345 0.585 0.000 1.191 167 W CB 0.524 30.344 29.460 0.599 0.000 1.392 167 W HN 0.142 nan 8.180 nan 0.000 0.568 168 L N 3.018 124.566 121.223 0.542 0.000 2.292 168 L HA 0.384 4.723 4.340 -0.000 0.000 0.284 168 L C 0.340 177.462 176.870 0.419 0.000 1.065 168 L CA -0.460 54.580 54.840 0.332 0.000 0.806 168 L CB 1.488 43.679 42.059 0.219 0.000 1.175 168 L HN 0.728 nan 8.230 nan 0.000 0.431 169 E N 4.636 125.024 120.200 0.314 0.000 2.314 169 E HA 0.165 4.515 4.350 -0.000 0.000 0.262 169 E C -1.616 175.099 176.600 0.191 0.000 1.093 169 E CA -1.603 54.980 56.400 0.306 0.000 0.908 169 E CB 1.001 30.859 29.700 0.263 0.000 1.091 169 E HN 0.428 nan 8.360 nan 0.000 0.425 170 P HA -0.206 nan 4.420 nan 0.000 0.217 170 P C 0.406 177.759 177.300 0.089 0.000 1.151 170 P CA 1.424 64.588 63.100 0.107 0.000 0.849 170 P CB 0.052 31.810 31.700 0.097 0.000 0.787 171 D N -2.232 118.223 120.400 0.092 0.000 2.328 171 D HA 0.105 4.745 4.640 -0.000 0.000 0.226 171 D C 1.290 177.639 176.300 0.081 0.000 1.066 171 D CA 0.529 54.574 54.000 0.074 0.000 0.861 171 D CB -0.940 39.901 40.800 0.067 0.000 0.912 171 D HN 0.241 nan 8.370 nan 0.000 0.521 172 G N -0.636 108.223 108.800 0.099 0.000 2.141 172 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 172 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 172 G C 0.248 175.211 174.900 0.105 0.000 0.984 172 G CA 0.173 45.337 45.100 0.107 0.000 0.660 172 G HN 0.432 nan 8.290 nan 0.000 0.525 173 T N 1.200 115.812 114.554 0.096 0.000 2.832 173 T HA 0.495 4.844 4.350 -0.000 0.000 0.296 173 T C 0.245 174.984 174.700 0.063 0.000 0.968 173 T CA -0.110 62.032 62.100 0.071 0.000 1.107 173 T CB 1.905 70.808 68.868 0.058 0.000 0.916 173 T HN 0.604 nan 8.240 nan 0.000 0.517 174 L N 5.788 127.036 121.223 0.043 0.000 2.290 174 L HA 0.638 4.977 4.340 -0.000 0.000 0.284 174 L C -0.269 176.529 176.870 -0.120 0.000 1.078 174 L CA -0.342 54.507 54.840 0.016 0.000 0.815 174 L CB 0.746 42.838 42.059 0.054 0.000 1.162 174 L HN 0.476 nan 8.230 nan 0.000 0.435 175 V N 5.954 125.684 119.914 -0.306 0.000 2.715 175 V HA 0.751 4.871 4.120 -0.000 0.000 0.310 175 V C -1.076 174.682 176.094 -0.560 0.000 1.054 175 V CA -0.485 61.506 62.300 -0.515 0.000 0.928 175 V CB 2.164 33.509 31.823 -0.796 0.000 1.007 175 V HN 0.539 nan 8.190 nan 0.000 0.437 176 V N 5.829 125.493 119.914 -0.416 0.000 2.448 176 V HA 1.018 5.137 4.120 -0.000 0.000 0.295 176 V C 0.686 176.587 176.094 -0.322 0.000 1.025 176 V CA 0.705 62.801 62.300 -0.339 0.000 0.859 176 V CB 0.841 32.523 31.823 -0.235 0.000 0.988 176 V HN 1.524 nan 8.190 nan 0.000 0.431 177 G N 2.812 111.467 108.800 -0.242 0.000 2.341 177 G HA2 0.715 4.675 3.960 -0.000 0.000 0.299 177 G HA3 0.715 4.675 3.960 -0.000 0.000 0.299 177 G C -0.599 174.340 174.900 0.065 0.000 1.274 177 G CA 0.211 45.241 45.100 -0.117 0.000 0.853 177 G HN 1.118 nan 8.290 nan 0.000 0.493 178 G N -1.663 107.205 108.800 0.114 0.000 2.682 178 G HA2 0.791 4.750 3.960 -0.000 0.000 0.303 178 G HA3 0.791 4.750 3.960 -0.000 0.000 0.303 178 G C -0.532 174.369 174.900 0.002 0.000 1.341 178 G CA 0.515 45.508 45.100 -0.177 0.000 0.784 178 G HN 1.807 nan 8.290 nan 0.000 0.497 179 A N -0.218 122.420 122.820 -0.303 0.000 2.388 179 A HA 0.551 4.871 4.320 -0.000 0.000 0.257 179 A C -0.525 176.779 177.584 -0.467 0.000 1.095 179 A CA -0.040 51.743 52.037 -0.423 0.000 0.791 179 A CB 0.690 19.038 19.000 -1.086 0.000 1.029 179 A HN 0.451 nan 8.150 nan 0.000 0.489 180 D N 1.154 121.296 120.400 -0.430 0.000 2.412 180 D HA 0.381 5.020 4.640 -0.000 0.000 0.224 180 D C -0.521 175.560 176.300 -0.365 0.000 1.093 180 D CA -0.016 53.678 54.000 -0.509 0.000 0.850 180 D CB 0.278 40.736 40.800 -0.570 0.000 1.046 180 D HN 0.414 nan 8.370 nan 0.000 0.507 181 Y N 1.249 121.509 120.300 -0.066 0.000 2.461 181 Y HA 0.046 4.595 4.550 -0.000 0.000 0.277 181 Y C 2.308 178.199 175.900 -0.016 0.000 1.182 181 Y CA 0.029 58.115 58.100 -0.023 0.000 1.276 181 Y CB 0.066 38.495 38.460 -0.052 0.000 1.087 181 Y HN 0.388 nan 8.280 nan 0.000 0.519 182 S N -1.237 114.490 115.700 0.045 0.000 2.425 182 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 182 S C 0.891 175.506 174.600 0.025 0.000 1.024 182 S CA 0.041 58.256 58.200 0.025 0.000 0.951 182 S CB -0.474 62.713 63.200 -0.022 0.000 0.796 182 S HN 0.166 nan 8.310 nan 0.000 0.498 183 S N 4.800 120.509 115.700 0.015 0.000 2.533 183 S HA 0.372 4.842 4.470 -0.000 0.000 0.282 183 S C -2.447 172.197 174.600 0.073 0.000 1.304 183 S CA -1.020 57.202 58.200 0.036 0.000 1.063 183 S CB 0.336 63.556 63.200 0.033 0.000 0.881 183 S HN 0.478 nan 8.310 nan 0.000 0.493 184 P HA 0.298 nan 4.420 nan 0.000 0.274 184 P C -2.673 174.683 177.300 0.093 0.000 1.231 184 P CA -1.670 61.471 63.100 0.068 0.000 0.790 184 P CB -0.774 30.956 31.700 0.049 0.000 0.951 185 P HA -0.049 nan 4.420 nan 0.000 0.264 185 P C 0.646 178.024 177.300 0.131 0.000 1.179 185 P CA 0.362 63.549 63.100 0.144 0.000 0.763 185 P CB 0.302 32.093 31.700 0.152 0.000 0.806 186 V N 1.192 121.192 119.914 0.143 0.000 3.528 186 V HA 0.461 4.581 4.120 -0.000 0.000 0.294 186 V C 0.355 176.499 176.094 0.084 0.000 1.404 186 V CA 0.957 63.314 62.300 0.094 0.000 1.065 186 V CB -0.193 31.673 31.823 0.071 0.000 0.904 186 V HN 0.786 nan 8.190 nan 0.000 0.435 187 A N -1.154 121.764 122.820 0.163 0.000 2.608 187 A HA 0.710 5.029 4.320 -0.000 0.000 0.292 187 A C -0.583 177.149 177.584 0.247 0.000 1.066 187 A CA -0.351 51.798 52.037 0.185 0.000 0.676 187 A CB 1.465 20.603 19.000 0.231 0.000 1.277 187 A HN 0.025 nan 8.150 nan 0.000 0.413 188 T N 1.555 116.235 114.554 0.210 0.000 2.829 188 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 188 T C -0.739 174.045 174.700 0.140 0.000 0.999 188 T CA -0.216 61.984 62.100 0.168 0.000 0.983 188 T CB 0.749 69.685 68.868 0.113 0.000 0.968 188 T HN 0.482 nan 8.240 nan 0.000 0.446 189 L N 2.977 124.262 121.223 0.104 0.000 2.365 189 L HA 0.729 5.069 4.340 -0.000 0.000 0.273 189 L C -0.087 176.817 176.870 0.057 0.000 1.000 189 L CA -0.956 53.945 54.840 0.102 0.000 0.819 189 L CB 1.642 43.763 42.059 0.103 0.000 1.284 189 L HN 0.853 nan 8.230 nan 0.000 0.418 190 c N -0.016 118.629 118.600 0.075 0.000 2.707 190 c HA 0.594 5.164 4.570 -0.000 0.000 0.313 190 c C -0.628 173.562 174.090 0.167 0.000 1.209 190 c CA -0.905 55.480 56.329 0.095 0.000 1.635 190 c CB 1.976 44.516 42.510 0.050 0.000 2.206 190 c HN 0.974 nan 8.230 nan 0.000 0.485 191 W N 2.208 123.507 121.300 -0.001 0.000 2.469 191 W HA 0.627 5.287 4.660 -0.000 0.000 0.320 191 W C -0.741 175.787 176.519 0.015 0.000 1.086 191 W CA -0.051 57.297 57.345 0.004 0.000 1.211 191 W CB 1.799 31.264 29.460 0.008 0.000 1.298 191 W HN 0.910 nan 8.180 nan 0.000 0.525 192 S N 4.610 119.860 115.700 -0.749 0.000 2.582 192 S HA 0.283 4.752 4.470 -0.000 0.000 0.287 192 S C 0.333 174.486 174.600 -0.744 0.000 1.146 192 S CA -0.613 57.257 58.200 -0.551 0.000 0.941 192 S CB 1.243 64.312 63.200 -0.218 0.000 1.115 192 S HN 0.707 nan 8.310 nan 0.000 0.458 193 R N 1.176 121.339 120.500 -0.562 0.000 2.236 193 R HA 0.033 4.373 4.340 -0.000 0.000 0.208 193 R C 1.891 178.072 176.300 -0.200 0.000 1.036 193 R CA 1.473 57.359 56.100 -0.355 0.000 1.001 193 R CB -0.244 29.954 30.300 -0.169 0.000 0.896 193 R HN 0.815 nan 8.270 nan 0.000 0.464 194 T N -1.191 113.268 114.554 -0.160 0.000 3.266 194 T HA -0.073 4.277 4.350 -0.000 0.000 0.215 194 T C 0.784 175.420 174.700 -0.108 0.000 0.957 194 T CA -0.126 61.912 62.100 -0.102 0.000 1.730 194 T CB -0.667 68.166 68.868 -0.059 0.000 1.427 194 T HN -0.061 nan 8.240 nan 0.000 0.445 195 D N 2.364 122.710 120.400 -0.090 0.000 2.854 195 D HA -0.035 4.605 4.640 -0.000 0.000 0.243 195 D C 1.388 177.638 176.300 -0.084 0.000 1.243 195 D CA 0.610 54.568 54.000 -0.071 0.000 0.883 195 D CB 0.373 41.143 40.800 -0.051 0.000 1.145 195 D HN 0.565 nan 8.370 nan 0.000 0.555 196 S N 3.789 119.451 115.700 -0.062 0.000 2.489 196 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 196 S C 1.710 176.288 174.600 -0.037 0.000 0.995 196 S CA 0.074 58.239 58.200 -0.059 0.000 0.934 196 S CB -0.004 63.169 63.200 -0.045 0.000 0.771 196 S HN 0.537 nan 8.310 nan 0.000 0.522 197 R N 0.060 120.546 120.500 -0.024 0.000 2.261 197 R HA 0.010 4.350 4.340 -0.000 0.000 0.236 197 R C 0.256 176.556 176.300 0.000 0.000 1.141 197 R CA 0.613 56.710 56.100 -0.004 0.000 1.001 197 R CB -0.823 29.480 30.300 0.004 0.000 0.866 197 R HN 0.396 nan 8.270 nan 0.000 0.468 198 c N 1.353 119.937 118.600 -0.026 0.000 2.527 198 c HA 0.134 4.704 4.570 -0.000 0.000 0.396 198 c C 1.533 175.616 174.090 -0.010 0.000 1.289 198 c CA -0.757 55.559 56.329 -0.021 0.000 2.047 198 c CB 0.431 42.897 42.510 -0.073 0.000 2.568 198 c HN 0.561 nan 8.230 nan 0.000 0.573 199 N N 1.874 120.599 118.700 0.042 0.000 2.368 199 N HA 0.092 4.831 4.740 -0.000 0.000 0.178 199 N C -0.104 175.454 175.510 0.081 0.000 1.076 199 N CA 0.155 53.249 53.050 0.073 0.000 0.889 199 N CB 0.271 38.832 38.487 0.123 0.000 1.040 199 N HN 0.593 nan 8.380 nan 0.000 0.463 200 I N 2.292 122.926 120.570 0.107 0.000 2.452 200 I HA 0.004 4.173 4.170 -0.000 0.000 0.287 200 I C 1.119 177.364 176.117 0.214 0.000 1.079 200 I CA 0.146 61.544 61.300 0.164 0.000 1.387 200 I CB 0.892 39.055 38.000 0.272 0.000 1.404 200 I HN 0.080 nan 8.210 nan 0.000 0.522 201 E N 5.427 125.718 120.200 0.152 0.000 2.166 201 E HA 0.080 4.430 4.350 -0.000 0.000 0.192 201 E C 0.692 177.420 176.600 0.213 0.000 0.967 201 E CA 0.329 56.820 56.400 0.151 0.000 0.840 201 E CB 0.513 30.254 29.700 0.068 0.000 0.795 201 E HN 0.499 nan 8.360 nan 0.000 0.470 202 R N 0.351 120.921 120.500 0.117 0.000 2.668 202 R HA 0.479 4.819 4.340 -0.000 0.000 0.272 202 R C -1.811 174.426 176.300 -0.104 0.000 1.019 202 R CA -0.448 55.665 56.100 0.021 0.000 0.894 202 R CB 1.771 32.057 30.300 -0.023 0.000 1.228 202 R HN -0.037 nan 8.270 nan 0.000 0.460 203 M N 3.422 122.882 119.600 -0.234 0.000 2.267 203 M HA 0.392 4.871 4.480 -0.000 0.000 0.289 203 M C -2.004 174.103 176.300 -0.322 0.000 1.043 203 M CA -0.519 54.588 55.300 -0.322 0.000 0.928 203 M CB 2.070 34.405 32.600 -0.441 0.000 1.613 203 M HN 0.615 nan 8.290 nan 0.000 0.450 204 D N 6.551 126.755 120.400 -0.326 0.000 2.593 204 D HA 0.513 5.153 4.640 -0.000 0.000 0.251 204 D C -0.980 175.059 176.300 -0.435 0.000 1.140 204 D CA -0.131 53.678 54.000 -0.318 0.000 0.855 204 D CB 2.250 42.891 40.800 -0.265 0.000 1.267 204 D HN 0.586 nan 8.370 nan 0.000 0.532 205 I N 1.631 121.921 120.570 -0.467 0.000 2.406 205 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 205 I C 0.011 175.694 176.117 -0.724 0.000 0.999 205 I CA -0.626 60.228 61.300 -0.744 0.000 1.124 205 I CB 1.729 39.216 38.000 -0.855 0.000 1.289 205 I HN 0.057 nan 8.210 nan 0.000 0.441 206 E N 6.366 126.055 120.200 -0.852 0.000 2.224 206 E HA 0.408 4.757 4.350 -0.000 0.000 0.265 206 E C -1.663 174.644 176.600 -0.489 0.000 0.878 206 E CA -0.703 55.404 56.400 -0.487 0.000 0.759 206 E CB 2.300 31.809 29.700 -0.319 0.000 1.164 206 E HN 0.421 nan 8.360 nan 0.000 0.414 207 W N 2.179 123.479 121.300 -0.001 0.000 2.587 207 W HA 0.354 5.014 4.660 -0.000 0.000 0.324 207 W C -0.415 176.118 176.519 0.022 0.000 1.040 207 W CA -0.559 56.834 57.345 0.080 0.000 1.222 207 W CB 2.052 31.583 29.460 0.118 0.000 1.381 207 W HN 0.499 nan 8.180 nan 0.000 0.483 208 D N 0.762 121.298 120.400 0.226 0.000 2.964 208 D HA 0.183 4.823 4.640 -0.000 0.000 0.234 208 D C 0.524 176.864 176.300 0.066 0.000 1.223 208 D CA -0.326 53.737 54.000 0.104 0.000 0.889 208 D CB 1.926 42.753 40.800 0.045 0.000 1.609 208 D HN 0.288 nan 8.370 nan 0.000 0.523 209 T N 0.002 114.563 114.554 0.011 0.000 3.069 209 T HA 0.094 4.444 4.350 -0.000 0.000 0.252 209 T C 1.047 175.652 174.700 -0.158 0.000 1.053 209 T CA -0.022 62.044 62.100 -0.057 0.000 0.964 209 T CB 0.114 68.953 68.868 -0.050 0.000 1.005 209 T HN 0.210 nan 8.240 nan 0.000 0.532 210 D N 2.059 122.376 120.400 -0.138 0.000 2.263 210 D HA -0.034 4.605 4.640 -0.000 0.000 0.208 210 D C 1.094 177.157 176.300 -0.395 0.000 0.971 210 D CA 0.719 54.607 54.000 -0.186 0.000 0.867 210 D CB -0.077 40.666 40.800 -0.095 0.000 0.929 210 D HN 0.288 nan 8.370 nan 0.000 0.492 211 N N -0.021 118.371 118.700 -0.512 0.000 2.338 211 N HA 0.093 4.833 4.740 -0.000 0.000 0.251 211 N C -0.869 173.914 175.510 -1.211 0.000 1.199 211 N CA -0.114 52.329 53.050 -1.013 0.000 0.879 211 N CB 0.492 38.618 38.487 -0.601 0.000 1.159 211 N HN 0.275 nan 8.380 nan 0.000 0.514 212 R N 0.182 120.145 120.500 -0.895 0.000 2.265 212 R HA 0.481 4.821 4.340 -0.000 0.000 0.319 212 R C -0.847 175.024 176.300 -0.715 0.000 1.006 212 R CA -0.351 55.384 56.100 -0.608 0.000 0.880 212 R CB 0.471 30.646 30.300 -0.208 0.000 1.077 212 R HN -0.217 nan 8.270 nan 0.000 0.454 213 F N 0.234 120.158 119.950 -0.043 0.000 2.538 213 F HA 0.268 4.795 4.527 -0.000 0.000 0.325 213 F C 1.517 177.345 175.800 0.047 0.000 1.066 213 F CA -1.096 56.868 58.000 -0.060 0.000 0.946 213 F CB 2.148 41.070 39.000 -0.130 0.000 1.199 213 F HN 0.655 nan 8.300 nan 0.000 0.473 214 S N -0.601 115.216 115.700 0.194 0.000 2.421 214 S HA 0.210 4.680 4.470 -0.000 0.000 0.224 214 S C 0.055 174.714 174.600 0.098 0.000 1.035 214 S CA 0.314 58.581 58.200 0.112 0.000 0.953 214 S CB -0.064 63.170 63.200 0.057 0.000 0.810 214 S HN 0.677 nan 8.310 nan 0.000 0.497 215 E N 0.224 120.478 120.200 0.090 0.000 2.304 215 E HA 0.555 4.905 4.350 -0.000 0.000 0.277 215 E C -2.024 174.583 176.600 0.012 0.000 0.898 215 E CA -0.670 55.758 56.400 0.046 0.000 0.764 215 E CB 2.714 32.400 29.700 -0.023 0.000 1.216 215 E HN 0.078 nan 8.360 nan 0.000 0.419 216 V N 1.995 121.941 119.914 0.054 0.000 2.483 216 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 216 V C -0.321 175.609 176.094 -0.273 0.000 1.027 216 V CA -0.674 61.515 62.300 -0.186 0.000 0.855 216 V CB 1.863 33.608 31.823 -0.130 0.000 0.995 216 V HN 0.661 nan 8.190 nan 0.000 0.424 217 T N 5.921 120.271 114.554 -0.340 0.000 2.743 217 T HA 0.614 4.964 4.350 -0.000 0.000 0.292 217 T C -0.560 173.999 174.700 -0.234 0.000 0.972 217 T CA 0.064 62.053 62.100 -0.186 0.000 0.967 217 T CB 0.108 68.911 68.868 -0.108 0.000 0.926 217 T HN 0.314 nan 8.240 nan 0.000 0.459 218 F N 3.747 123.756 119.950 0.098 0.000 2.420 218 F HA 0.599 5.126 4.527 -0.001 0.000 0.342 218 F C -0.071 175.799 175.800 0.116 0.000 1.113 218 F CA -1.050 57.031 58.000 0.135 0.000 1.059 218 F CB 0.925 40.059 39.000 0.223 0.000 1.128 218 F HN 0.189 nan 8.300 nan 0.000 0.475 235 K N 1.490 121.977 120.400 0.145 0.000 2.565 235 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 235 K C -2.321 174.450 176.600 0.284 0.000 0.956 235 K CA -0.402 55.998 56.287 0.188 0.000 0.809 235 K CB 2.576 35.152 32.500 0.126 0.000 1.267 235 K HN 0.279 nan 8.250 nan 0.000 0.438 236 W N 4.976 126.364 121.300 0.147 0.000 2.739 236 W HA 0.470 5.130 4.660 -0.000 0.000 0.331 236 W C -1.750 174.928 176.519 0.265 0.000 1.049 236 W CA -0.619 56.824 57.345 0.162 0.000 1.234 236 W CB 1.427 30.956 29.460 0.115 0.000 1.404 236 W HN 0.178 nan 8.180 nan 0.000 0.477 237 V N 7.425 127.083 119.914 -0.427 0.000 2.394 237 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 237 V C -0.960 174.566 176.094 -0.946 0.000 1.031 237 V CA -0.741 61.289 62.300 -0.450 0.000 0.881 237 V CB 1.060 32.743 31.823 -0.234 0.000 0.982 237 V HN 0.428 nan 8.190 nan 0.000 0.451 238 Y N 5.971 125.831 120.300 -0.733 0.000 2.342 238 Y HA 0.599 5.148 4.550 -0.000 0.000 0.334 238 Y C -0.104 175.684 175.900 -0.187 0.000 1.067 238 Y CA -0.490 57.279 58.100 -0.552 0.000 1.128 238 Y CB 1.080 39.439 38.460 -0.169 0.000 1.200 238 Y HN 0.535 nan 8.280 nan 0.000 0.464 239 K N 5.074 124.935 120.400 -0.898 0.000 2.443 239 K HA 0.208 4.527 4.320 -0.000 0.000 0.252 239 K C -1.912 174.181 176.600 -0.846 0.000 0.933 239 K CA -0.747 55.176 56.287 -0.606 0.000 0.792 239 K CB 1.387 33.697 32.500 -0.318 0.000 1.185 239 K HN 0.798 nan 8.250 nan 0.000 0.425 240 D N 5.161 125.324 120.400 -0.395 0.000 2.274 240 D HA 0.222 4.861 4.640 -0.000 0.000 0.239 240 D C -1.726 174.530 176.300 -0.074 0.000 1.104 240 D CA -2.152 51.767 54.000 -0.135 0.000 0.840 240 D CB 1.918 42.814 40.800 0.160 0.000 1.100 240 D HN 0.300 nan 8.370 nan 0.000 0.477 241 P HA 0.015 nan 4.420 nan 0.000 0.221 241 P C 0.992 178.289 177.300 -0.004 0.000 1.155 241 P CA 0.712 63.792 63.100 -0.033 0.000 0.812 241 P CB 0.296 31.981 31.700 -0.025 0.000 0.801 242 T N -1.342 113.221 114.554 0.015 0.000 3.043 242 T HA 0.096 4.446 4.350 -0.000 0.000 0.263 242 T C 1.068 175.779 174.700 0.019 0.000 1.094 242 T CA 0.228 62.338 62.100 0.017 0.000 1.127 242 T CB -0.484 68.398 68.868 0.024 0.000 0.905 242 T HN -0.063 nan 8.240 nan 0.000 0.490 243 M N 3.929 123.546 119.600 0.029 0.000 2.501 243 M HA 0.012 4.491 4.480 -0.000 0.000 0.363 243 M C 1.639 177.953 176.300 0.024 0.000 1.708 243 M CA 0.535 55.853 55.300 0.030 0.000 1.078 243 M CB -0.035 32.594 32.600 0.049 0.000 2.107 243 M HN 0.386 nan 8.290 nan 0.000 0.466 244 T N 1.561 116.127 114.554 0.019 0.000 3.035 244 T HA 0.196 4.546 4.350 -0.000 0.000 0.259 244 T C 0.844 175.564 174.700 0.034 0.000 1.078 244 T CA 0.177 62.288 62.100 0.019 0.000 1.132 244 T CB 0.112 68.985 68.868 0.009 0.000 0.900 244 T HN 0.530 nan 8.240 nan 0.000 0.480 245 L N 1.658 122.903 121.223 0.037 0.000 2.399 245 L HA 0.448 4.788 4.340 -0.000 0.000 0.266 245 L C 0.241 177.167 176.870 0.093 0.000 1.114 245 L CA -1.112 53.761 54.840 0.055 0.000 0.804 245 L CB 0.298 42.375 42.059 0.030 0.000 1.146 245 L HN 0.207 nan 8.230 nan 0.000 0.451 246 H N 3.042 122.116 119.070 0.007 0.000 2.864 246 H HA 0.302 4.858 4.556 -0.000 0.000 0.281 246 H C -0.743 174.600 175.328 0.025 0.000 1.093 246 H CA -0.070 55.984 56.048 0.010 0.000 1.453 246 H CB 0.270 30.032 29.762 0.000 0.000 1.462 246 H HN 0.362 nan 8.280 nan 0.000 0.480 247 R N 6.545 126.888 120.500 -0.262 0.000 2.687 247 R HA 0.183 4.522 4.340 -0.000 0.000 0.264 247 R C -2.919 173.277 176.300 -0.173 0.000 1.715 247 R CA -1.653 54.339 56.100 -0.180 0.000 1.633 247 R CB 1.272 31.591 30.300 0.032 0.000 1.353 247 R HN 0.571 nan 8.270 nan 0.000 0.653 248 P HA 0.167 nan 4.420 nan 0.000 0.274 248 P C -0.909 176.194 177.300 -0.329 0.000 1.231 248 P CA -0.254 62.670 63.100 -0.293 0.000 0.790 248 P CB 1.458 32.994 31.700 -0.274 0.000 0.951 249 K N 0.294 120.454 120.400 -0.400 0.000 2.508 249 K HA 0.568 4.888 4.320 -0.000 0.000 0.260 249 K C -1.291 175.064 176.600 -0.408 0.000 0.949 249 K CA -0.492 55.471 56.287 -0.541 0.000 0.834 249 K CB 1.952 33.787 32.500 -1.108 0.000 1.365 249 K HN 0.316 nan 8.250 nan 0.000 0.437 250 T N 1.581 115.938 114.554 -0.328 0.000 2.861 250 T HA 0.502 4.852 4.350 -0.000 0.000 0.287 250 T C -1.450 173.127 174.700 -0.206 0.000 1.003 250 T CA -0.577 61.371 62.100 -0.254 0.000 0.977 250 T CB 1.536 70.316 68.868 -0.146 0.000 0.996 250 T HN 0.241 nan 8.240 nan 0.000 0.448 251 V N 3.053 122.853 119.914 -0.190 0.000 2.709 251 V HA 0.450 4.569 4.120 -0.000 0.000 0.308 251 V C -0.350 175.782 176.094 0.064 0.000 1.062 251 V CA -0.894 61.385 62.300 -0.036 0.000 0.901 251 V CB 2.213 34.059 31.823 0.037 0.000 1.003 251 V HN 0.731 nan 8.190 nan 0.000 0.425 252 V N 5.521 125.478 119.914 0.072 0.000 2.353 252 V HA 0.280 4.400 4.120 -0.000 0.000 0.264 252 V C 0.460 176.617 176.094 0.105 0.000 1.049 252 V CA -0.219 62.131 62.300 0.084 0.000 0.896 252 V CB 0.951 32.805 31.823 0.052 0.000 1.025 252 V HN 0.625 nan 8.190 nan 0.000 0.475 258 N N 0.983 119.675 118.700 -0.014 0.000 2.483 258 N HA 0.173 4.912 4.740 -0.000 0.000 0.269 258 N C 0.763 176.262 175.510 -0.017 0.000 1.209 258 N CA -0.335 52.705 53.050 -0.017 0.000 0.969 258 N CB 1.248 39.716 38.487 -0.031 0.000 1.173 258 N HN 0.034 nan 8.380 nan 0.000 0.475 259 L N 2.978 124.192 121.223 -0.015 0.000 2.093 259 L HA 0.100 4.439 4.340 -0.000 0.000 0.208 259 L C 2.010 178.840 176.870 -0.067 0.000 1.085 259 L CA 2.015 56.844 54.840 -0.018 0.000 0.755 259 L CB -1.196 40.863 42.059 -0.000 0.000 0.904 259 L HN 0.738 nan 8.230 nan 0.000 0.435 260 A N -0.332 122.444 122.820 -0.074 0.000 1.948 260 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 260 A C 2.422 179.935 177.584 -0.117 0.000 1.177 260 A CA 1.986 53.960 52.037 -0.105 0.000 0.636 260 A CB -1.164 17.785 19.000 -0.085 0.000 0.815 260 A HN 0.567 nan 8.150 nan 0.000 0.449 261 A N -1.208 121.561 122.820 -0.086 0.000 2.067 261 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 261 A C 2.055 179.587 177.584 -0.087 0.000 1.158 261 A CA 1.469 53.458 52.037 -0.082 0.000 0.661 261 A CB -0.429 18.539 19.000 -0.054 0.000 0.801 261 A HN 0.542 nan 8.150 nan 0.000 0.452 262 L N -0.619 120.556 121.223 -0.081 0.000 1.982 262 L HA -0.130 4.209 4.340 -0.000 0.000 0.206 262 L C 2.525 179.279 176.870 -0.193 0.000 1.078 262 L CA 2.189 56.986 54.840 -0.071 0.000 0.749 262 L CB -0.707 41.358 42.059 0.010 0.000 0.894 262 L HN 0.440 nan 8.230 nan 0.000 0.436 263 Q N -0.683 118.930 119.800 -0.311 0.000 2.152 263 Q HA -0.312 4.027 4.340 -0.000 0.000 0.206 263 Q C 2.181 177.910 176.000 -0.452 0.000 0.985 263 Q CA 2.002 57.448 55.803 -0.595 0.000 0.863 263 Q CB -0.099 28.147 28.738 -0.820 0.000 0.904 263 Q HN 0.289 nan 8.270 nan 0.000 0.422 264 K N 0.842 121.060 120.400 -0.303 0.000 2.001 264 K HA -0.231 4.089 4.320 -0.000 0.000 0.214 264 K C 1.853 178.316 176.600 -0.227 0.000 1.050 264 K CA 1.951 58.097 56.287 -0.235 0.000 0.934 264 K CB -0.080 32.316 32.500 -0.172 0.000 0.718 264 K HN 0.183 nan 8.250 nan 0.000 0.443 265 Q N -1.030 118.650 119.800 -0.201 0.000 2.187 265 Q HA 0.045 4.384 4.340 -0.000 0.000 0.199 265 Q C 2.049 177.896 176.000 -0.255 0.000 0.957 265 Q CA 1.072 56.773 55.803 -0.170 0.000 0.857 265 Q CB -0.048 28.636 28.738 -0.091 0.000 0.929 265 Q HN 0.452 nan 8.270 nan 0.000 0.453 266 A N 1.269 123.854 122.820 -0.392 0.000 1.930 266 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 266 A C 1.878 179.121 177.584 -0.569 0.000 1.175 266 A CA 1.340 52.918 52.037 -0.766 0.000 0.627 266 A CB -0.195 18.141 19.000 -1.107 0.000 0.815 266 A HN 0.120 nan 8.150 nan 0.000 0.443 267 K N -0.478 119.685 120.400 -0.395 0.000 2.217 267 K HA -0.098 4.221 4.320 -0.000 0.000 0.202 267 K C 2.092 178.576 176.600 -0.194 0.000 1.051 267 K CA 1.458 57.597 56.287 -0.247 0.000 0.952 267 K CB -0.039 32.310 32.500 -0.251 0.000 0.736 267 K HN 0.526 nan 8.250 nan 0.000 0.453 268 K N 0.654 120.926 120.400 -0.213 0.000 2.103 268 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 268 K C 2.200 178.681 176.600 -0.198 0.000 1.052 268 K CA 1.233 57.417 56.287 -0.171 0.000 0.945 268 K CB 0.077 32.484 32.500 -0.155 0.000 0.722 268 K HN -0.116 nan 8.250 nan 0.000 0.443 269 Q N 1.101 120.728 119.800 -0.288 0.000 2.050 269 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 269 Q C 1.914 177.566 176.000 -0.580 0.000 0.980 269 Q CA 1.770 57.268 55.803 -0.509 0.000 0.840 269 Q CB -0.309 28.121 28.738 -0.514 0.000 0.898 269 Q HN 0.433 nan 8.270 nan 0.000 0.424 270 L N -0.370 120.709 121.223 -0.240 0.000 2.013 270 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 270 L C 2.377 179.276 176.870 0.049 0.000 1.073 270 L CA 1.302 56.152 54.840 0.018 0.000 0.753 270 L CB -0.845 41.174 42.059 -0.067 0.000 0.890 270 L HN 0.323 nan 8.230 nan 0.000 0.432 271 A N -0.249 122.561 122.820 -0.018 0.000 1.902 271 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 271 A C 1.910 179.550 177.584 0.094 0.000 1.181 271 A CA 1.917 53.978 52.037 0.040 0.000 0.623 271 A CB -0.478 18.526 19.000 0.007 0.000 0.818 271 A HN 0.370 nan 8.150 nan 0.000 0.443 272 D N -1.040 119.379 120.400 0.032 0.000 2.144 272 D HA -0.149 4.490 4.640 -0.000 0.000 0.200 272 D C 1.715 178.116 176.300 0.168 0.000 0.978 272 D CA 0.847 54.894 54.000 0.078 0.000 0.833 272 D CB -0.329 40.461 40.800 -0.017 0.000 0.961 272 D HN 0.662 nan 8.370 nan 0.000 0.470 273 W N 1.569 122.947 121.300 0.130 0.000 2.388 273 W HA 0.012 4.672 4.660 -0.000 0.000 0.294 273 W C 2.462 179.026 176.519 0.074 0.000 1.212 273 W CA 0.130 57.538 57.345 0.106 0.000 1.271 273 W CB -0.955 28.588 29.460 0.139 0.000 1.126 273 W HN 0.057 nan 8.180 nan 0.000 0.535 274 R N 0.527 121.207 120.500 0.300 0.000 2.081 274 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 274 R C 2.295 178.714 176.300 0.198 0.000 1.131 274 R CA 1.573 57.797 56.100 0.206 0.000 0.960 274 R CB -0.712 29.683 30.300 0.159 0.000 0.856 274 R HN 0.144 nan 8.270 nan 0.000 0.436 275 L N 0.592 121.933 121.223 0.197 0.000 2.083 275 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 275 L C 2.195 179.159 176.870 0.157 0.000 1.083 275 L CA 1.564 56.515 54.840 0.184 0.000 0.752 275 L CB -0.330 41.830 42.059 0.168 0.000 0.899 275 L HN 0.306 nan 8.230 nan 0.000 0.433 276 E N -0.251 120.049 120.200 0.166 0.000 2.265 276 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 276 E C 2.080 178.741 176.600 0.102 0.000 0.996 276 E CA 0.837 57.312 56.400 0.125 0.000 0.832 276 E CB -0.216 29.585 29.700 0.168 0.000 0.756 276 E HN 0.558 nan 8.360 nan 0.000 0.491 277 G N 0.216 109.102 108.800 0.144 0.000 2.650 277 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.214 277 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.214 277 G C -0.022 175.015 174.900 0.229 0.000 1.136 277 G CA -0.092 45.102 45.100 0.156 0.000 0.789 277 G HN 0.155 nan 8.290 nan 0.000 0.536 278 F N 0.976 120.923 119.950 -0.007 0.000 2.588 278 F HA 0.562 5.089 4.527 -0.001 0.000 0.314 278 F C -1.256 174.452 175.800 -0.154 0.000 1.134 278 F CA -0.721 57.209 58.000 -0.118 0.000 0.961 278 F CB 1.874 40.838 39.000 -0.060 0.000 1.239 278 F HN -0.145 nan 8.300 nan 0.000 0.448 279 T N 6.890 120.837 114.554 -1.012 0.000 2.921 279 T HA 0.499 4.849 4.350 -0.000 0.000 0.297 279 T C -1.766 172.193 174.700 -1.236 0.000 1.013 279 T CA -0.477 61.083 62.100 -0.900 0.000 0.990 279 T CB 1.687 70.266 68.868 -0.482 0.000 1.023 279 T HN 0.600 nan 8.240 nan 0.000 0.447 280 L N 3.612 124.225 121.223 -1.017 0.000 2.295 280 L HA 0.582 4.921 4.340 -0.000 0.000 0.281 280 L C -0.423 176.111 176.870 -0.561 0.000 1.018 280 L CA 0.054 54.401 54.840 -0.823 0.000 0.841 280 L CB 0.816 42.378 42.059 -0.829 0.000 1.218 280 L HN 0.663 nan 8.230 nan 0.000 0.424 281 T N 6.558 120.819 114.554 -0.487 0.000 2.756 281 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 281 T C 0.007 174.502 174.700 -0.341 0.000 0.985 281 T CA -0.036 61.836 62.100 -0.380 0.000 0.955 281 T CB 0.454 69.127 68.868 -0.325 0.000 0.930 281 T HN 0.401 nan 8.240 nan 0.000 0.451 282 I N 2.898 123.272 120.570 -0.327 0.000 2.378 282 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 282 I C 0.178 176.144 176.117 -0.252 0.000 0.992 282 I CA -0.604 60.531 61.300 -0.275 0.000 1.154 282 I CB 1.858 39.691 38.000 -0.279 0.000 1.315 282 I HN 0.495 nan 8.210 nan 0.000 0.448 283 T N 6.191 120.642 114.554 -0.173 0.000 2.749 283 T HA 0.498 4.848 4.350 -0.000 0.000 0.287 283 T C -0.190 174.464 174.700 -0.076 0.000 0.970 283 T CA -0.538 61.483 62.100 -0.132 0.000 0.980 283 T CB 1.230 70.042 68.868 -0.093 0.000 0.924 283 T HN 0.388 nan 8.240 nan 0.000 0.456 284 V N 0.968 120.833 119.914 -0.081 0.000 2.919 284 V HA 1.012 5.131 4.120 -0.000 0.000 0.316 284 V C 0.501 176.629 176.094 0.058 0.000 1.077 284 V CA -1.075 61.229 62.300 0.006 0.000 0.977 284 V CB 1.488 33.325 31.823 0.024 0.000 1.039 284 V HN 0.866 nan 8.190 nan 0.000 0.441 285 G N 0.369 109.224 108.800 0.091 0.000 2.476 285 G HA2 0.629 4.588 3.960 -0.000 0.000 0.269 285 G HA3 0.629 4.588 3.960 -0.000 0.000 0.269 285 G C 0.473 175.461 174.900 0.146 0.000 1.195 285 G CA 0.307 45.462 45.100 0.091 0.000 0.843 285 G HN 2.238 nan 8.290 nan 0.000 0.545 286 G N 0.343 109.194 108.800 0.086 0.000 2.741 286 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.222 286 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.222 286 G C 0.150 175.038 174.900 -0.021 0.000 1.364 286 G CA 0.325 45.479 45.100 0.090 0.000 0.866 286 G HN 1.085 nan 8.290 nan 0.000 0.555 287 H N 0.147 119.170 119.070 -0.079 0.000 3.233 287 H HA 0.314 4.870 4.556 -0.000 0.000 0.263 287 H C 0.616 176.030 175.328 0.144 0.000 1.168 287 H CA 0.102 56.123 56.048 -0.045 0.000 1.159 287 H CB 0.792 30.067 29.762 -0.812 0.000 1.593 287 H HN 0.332 nan 8.280 nan 0.000 0.580 288 K N 1.406 121.939 120.400 0.221 0.000 2.426 288 K HA 0.235 4.555 4.320 -0.000 0.000 0.251 288 K C -0.162 176.267 176.600 -0.285 0.000 0.941 288 K CA -0.660 55.577 56.287 -0.084 0.000 0.808 288 K CB 2.489 35.058 32.500 0.115 0.000 1.265 288 K HN 0.054 nan 8.250 nan 0.000 0.432 289 T N -1.198 112.965 114.554 -0.651 0.000 2.748 289 T HA 0.093 4.443 4.350 -0.000 0.000 0.304 289 T C 1.030 175.648 174.700 -0.136 0.000 1.041 289 T CA -0.184 61.600 62.100 -0.527 0.000 1.033 289 T CB 0.578 69.102 68.868 -0.572 0.000 0.995 289 T HN 0.557 nan 8.240 nan 0.000 0.536 290 R N 0.163 120.641 120.500 -0.037 0.000 2.357 290 R HA 0.003 4.343 4.340 -0.000 0.000 0.202 290 R C 0.287 176.584 176.300 -0.005 0.000 1.047 290 R CA 0.734 56.843 56.100 0.016 0.000 1.034 290 R CB -0.035 30.296 30.300 0.052 0.000 0.875 290 R HN 0.612 nan 8.270 nan 0.000 0.473 291 D N -1.422 118.954 120.400 -0.040 0.000 2.479 291 D HA 0.164 4.804 4.640 -0.000 0.000 0.218 291 D C 0.881 177.153 176.300 -0.047 0.000 1.177 291 D CA 0.423 54.404 54.000 -0.033 0.000 0.830 291 D CB 1.282 42.066 40.800 -0.027 0.000 1.014 291 D HN 0.256 nan 8.370 nan 0.000 0.503 292 G N 0.337 109.099 108.800 -0.063 0.000 2.175 292 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 292 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 292 G C 0.302 175.161 174.900 -0.067 0.000 0.982 292 G CA 0.033 45.106 45.100 -0.044 0.000 0.641 292 G HN 0.260 nan 8.290 nan 0.000 0.527 293 V N 2.323 122.156 119.914 -0.135 0.000 2.432 293 V HA 0.438 4.558 4.120 -0.000 0.000 0.271 293 V C 1.303 177.261 176.094 -0.226 0.000 1.046 293 V CA -0.543 61.669 62.300 -0.147 0.000 0.945 293 V CB 1.349 33.082 31.823 -0.149 0.000 0.992 293 V HN 0.344 nan 8.190 nan 0.000 0.471 294 L N 4.823 125.996 121.223 -0.084 0.000 2.513 294 L HA 0.086 4.425 4.340 -0.000 0.000 0.272 294 L C 0.120 177.031 176.870 0.069 0.000 1.187 294 L CA 0.207 55.058 54.840 0.019 0.000 0.895 294 L CB 0.102 42.229 42.059 0.113 0.000 1.147 294 L HN 0.639 nan 8.230 nan 0.000 0.483 295 W N 4.200 125.638 121.300 0.230 0.000 2.343 295 W HA 0.155 4.814 4.660 -0.001 0.000 0.337 295 W C 0.512 177.007 176.519 -0.041 0.000 1.320 295 W CA 0.154 57.536 57.345 0.062 0.000 1.290 295 W CB 0.085 29.544 29.460 -0.001 0.000 1.206 295 W HN 0.471 nan 8.180 nan 0.000 0.565 296 Q N 4.372 124.257 119.800 0.142 0.000 2.309 296 Q HA 0.306 4.645 4.340 -0.000 0.000 0.273 296 Q C -2.516 173.401 176.000 -0.139 0.000 1.040 296 Q CA -2.336 53.449 55.803 -0.029 0.000 0.834 296 Q CB 2.363 31.118 28.738 0.028 0.000 1.345 296 Q HN 0.025 nan 8.270 nan 0.000 0.414 297 P HA 0.041 nan 4.420 nan 0.000 0.265 297 P C 0.338 177.452 177.300 -0.311 0.000 1.187 297 P CA 1.608 64.339 63.100 -0.614 0.000 0.766 297 P CB 0.568 31.509 31.700 -1.265 0.000 0.820 298 G N 1.264 109.982 108.800 -0.137 0.000 2.307 298 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.210 298 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.210 298 G C -0.081 174.881 174.900 0.103 0.000 1.005 298 G CA -0.436 44.783 45.100 0.197 0.000 0.634 298 G HN 0.452 nan 8.290 nan 0.000 0.496 299 L N 1.426 122.654 121.223 0.009 0.000 2.417 299 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 299 L C 1.092 178.035 176.870 0.122 0.000 1.158 299 L CA -0.501 54.400 54.840 0.102 0.000 0.819 299 L CB 0.528 42.669 42.059 0.136 0.000 1.112 299 L HN 0.130 nan 8.230 nan 0.000 0.458 300 R N 1.469 122.108 120.500 0.231 0.000 2.540 300 R HA 0.694 5.034 4.340 -0.000 0.000 0.287 300 R C -1.218 175.238 176.300 0.260 0.000 0.980 300 R CA -0.764 55.506 56.100 0.283 0.000 0.966 300 R CB 2.018 32.514 30.300 0.327 0.000 1.106 300 R HN 0.329 nan 8.270 nan 0.000 0.480 301 V N 2.082 122.171 119.914 0.291 0.000 2.569 301 V HA 0.143 4.263 4.120 -0.000 0.000 0.301 301 V C -0.426 175.896 176.094 0.380 0.000 1.044 301 V CA -0.832 61.660 62.300 0.321 0.000 0.874 301 V CB 1.490 33.481 31.823 0.280 0.000 1.002 301 V HN 0.783 nan 8.190 nan 0.000 0.424 302 H N 3.961 123.164 119.070 0.221 0.000 2.819 302 H HA 0.570 5.126 4.556 -0.000 0.000 0.303 302 H C -1.125 174.345 175.328 0.236 0.000 1.058 302 H CA -0.366 55.804 56.048 0.203 0.000 1.471 302 H CB 1.262 31.113 29.762 0.147 0.000 1.480 302 H HN 0.472 nan 8.280 nan 0.000 0.517 303 V N 7.982 128.112 119.914 0.360 0.000 2.448 303 V HA 0.268 4.388 4.120 -0.000 0.000 0.295 303 V C -0.002 176.147 176.094 0.091 0.000 1.025 303 V CA -0.654 61.758 62.300 0.187 0.000 0.859 303 V CB 1.562 33.518 31.823 0.223 0.000 0.988 303 V HN 0.639 nan 8.190 nan 0.000 0.431 304 I N 3.916 124.477 120.570 -0.015 0.000 2.418 304 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 304 I C -0.931 175.255 176.117 0.114 0.000 1.008 304 I CA -0.209 61.107 61.300 0.027 0.000 1.104 304 I CB 1.925 39.896 38.000 -0.050 0.000 1.264 304 I HN 0.505 nan 8.210 nan 0.000 0.438 305 D N 5.602 126.095 120.400 0.156 0.000 2.378 305 D HA 0.161 4.801 4.640 -0.000 0.000 0.265 305 D C 0.426 176.854 176.300 0.213 0.000 1.229 305 D CA -0.275 53.854 54.000 0.216 0.000 0.914 305 D CB 0.960 41.848 40.800 0.147 0.000 1.140 305 D HN 0.388 nan 8.370 nan 0.000 0.516 306 D N 1.519 122.036 120.400 0.195 0.000 2.221 306 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 306 D C 1.472 177.871 176.300 0.164 0.000 0.982 306 D CA 0.812 54.904 54.000 0.153 0.000 0.857 306 D CB 0.369 41.238 40.800 0.116 0.000 0.934 306 D HN 0.687 nan 8.370 nan 0.000 0.475 307 E N -0.586 119.749 120.200 0.225 0.000 2.107 307 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 307 E C 1.752 178.442 176.600 0.150 0.000 0.982 307 E CA 0.716 57.239 56.400 0.205 0.000 0.809 307 E CB 0.094 29.987 29.700 0.323 0.000 0.756 307 E HN 0.271 nan 8.360 nan 0.000 0.459 308 H N -0.737 118.385 119.070 0.086 0.000 2.553 308 H HA 0.129 4.685 4.556 -0.000 0.000 0.265 308 H C 0.605 175.986 175.328 0.088 0.000 0.964 308 H CA 0.997 57.082 56.048 0.062 0.000 1.156 308 H CB 0.696 30.472 29.762 0.024 0.000 1.411 308 H HN 0.394 nan 8.280 nan 0.000 0.558 309 G N 1.627 110.549 108.800 0.204 0.000 2.225 309 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 309 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 309 G C -0.033 174.989 174.900 0.203 0.000 1.060 309 G CA 0.358 45.559 45.100 0.168 0.000 0.833 309 G HN 0.348 nan 8.290 nan 0.000 0.498 310 I N 0.397 121.099 120.570 0.221 0.000 2.336 310 I HA 0.475 4.644 4.170 -0.000 0.000 0.292 310 I C -0.489 175.753 176.117 0.210 0.000 0.991 310 I CA -0.586 60.851 61.300 0.228 0.000 1.227 310 I CB 1.842 39.976 38.000 0.224 0.000 1.366 310 I HN 0.061 nan 8.210 nan 0.000 0.466 311 D N 6.224 126.753 120.400 0.216 0.000 2.328 311 D HA 0.655 5.295 4.640 -0.000 0.000 0.243 311 D C -1.256 175.184 176.300 0.233 0.000 1.324 311 D CA -0.041 54.106 54.000 0.245 0.000 0.966 311 D CB 1.313 42.241 40.800 0.215 0.000 1.324 311 D HN 0.646 nan 8.370 nan 0.000 0.549 312 A N 1.518 124.506 122.820 0.279 0.000 2.602 312 A HA 0.703 5.023 4.320 -0.000 0.000 0.290 312 A C -1.293 176.283 177.584 -0.013 0.000 1.114 312 A CA -0.617 51.421 52.037 0.001 0.000 0.683 312 A CB 1.397 20.222 19.000 -0.290 0.000 1.281 312 A HN 0.134 nan 8.150 nan 0.000 0.416 313 V N 0.858 120.624 119.914 -0.248 0.000 2.439 313 V HA 0.594 4.713 4.120 -0.000 0.000 0.282 313 V C -0.805 175.035 176.094 -0.422 0.000 1.039 313 V CA 0.077 62.298 62.300 -0.132 0.000 0.913 313 V CB 0.390 32.180 31.823 -0.055 0.000 0.983 313 V HN 0.628 nan 8.190 nan 0.000 0.460 314 F N 3.425 123.484 119.950 0.181 0.000 2.598 314 F HA 0.622 5.149 4.527 -0.001 0.000 0.327 314 F C -0.463 175.496 175.800 0.265 0.000 1.057 314 F CA -0.880 57.241 58.000 0.202 0.000 0.957 314 F CB 1.727 40.820 39.000 0.155 0.000 1.278 314 F HN 0.405 nan 8.300 nan 0.000 0.484 315 F N 2.684 122.833 119.950 0.331 0.000 2.427 315 F HA 0.590 5.117 4.527 -0.001 0.000 0.346 315 F C -1.009 174.904 175.800 0.189 0.000 1.120 315 F CA -1.214 56.952 58.000 0.276 0.000 1.033 315 F CB 1.038 40.247 39.000 0.349 0.000 1.126 315 F HN 0.267 nan 8.300 nan 0.000 0.462 316 L N 7.712 128.615 121.223 -0.533 0.000 2.315 316 L HA 0.259 4.599 4.340 -0.000 0.000 0.283 316 L C 0.470 176.944 176.870 -0.660 0.000 1.089 316 L CA 0.318 54.889 54.840 -0.448 0.000 0.833 316 L CB 1.034 42.919 42.059 -0.290 0.000 1.170 316 L HN 0.964 nan 8.230 nan 0.000 0.442 317 M N 3.330 122.672 119.600 -0.430 0.000 2.514 317 M HA 0.465 4.945 4.480 -0.000 0.000 0.258 317 M C 0.467 176.479 176.300 -0.479 0.000 1.159 317 M CA 0.392 55.482 55.300 -0.349 0.000 1.116 317 M CB 0.495 32.971 32.600 -0.206 0.000 1.333 317 M HN 0.568 nan 8.290 nan 0.000 0.487 318 G N 0.015 108.556 108.800 -0.431 0.000 2.718 318 G HA2 0.633 4.593 3.960 -0.000 0.000 0.295 318 G HA3 0.633 4.593 3.960 -0.000 0.000 0.295 318 G C -1.950 172.709 174.900 -0.401 0.000 1.421 318 G CA -0.685 44.166 45.100 -0.414 0.000 0.902 318 G HN 0.102 nan 8.290 nan 0.000 0.501 319 R N 1.012 121.263 120.500 -0.415 0.000 2.515 319 R HA 0.442 4.782 4.340 -0.000 0.000 0.278 319 R C -1.785 174.221 176.300 -0.491 0.000 1.107 319 R CA -0.770 55.053 56.100 -0.461 0.000 0.945 319 R CB 1.924 31.934 30.300 -0.483 0.000 1.219 319 R HN 0.692 nan 8.270 nan 0.000 0.434 320 R N 4.780 125.014 120.500 -0.442 0.000 2.388 320 R HA 0.359 4.699 4.340 -0.000 0.000 0.314 320 R C -0.988 175.140 176.300 -0.286 0.000 0.959 320 R CA -0.501 55.387 56.100 -0.353 0.000 0.851 320 R CB 0.624 30.785 30.300 -0.232 0.000 1.168 320 R HN 0.305 nan 8.270 nan 0.000 0.472 321 F N 4.881 124.749 119.950 -0.137 0.000 2.467 321 F HA 0.333 4.860 4.527 -0.001 0.000 0.362 321 F C 0.575 176.397 175.800 0.036 0.000 1.090 321 F CA 0.044 57.957 58.000 -0.146 0.000 1.202 321 F CB 0.842 39.572 39.000 -0.450 0.000 1.113 321 F HN 0.258 nan 8.300 nan 0.000 0.541 322 M N 4.737 124.562 119.600 0.375 0.000 2.457 322 M HA 0.519 4.998 4.480 -0.000 0.000 0.300 322 M C -1.615 174.659 176.300 -0.042 0.000 1.141 322 M CA -1.001 54.369 55.300 0.118 0.000 0.901 322 M CB 2.789 35.401 32.600 0.020 0.000 1.687 322 M HN 0.438 nan 8.290 nan 0.000 0.449 323 L N 2.697 123.608 121.223 -0.520 0.000 2.409 323 L HA 0.805 5.144 4.340 -0.000 0.000 0.272 323 L C -0.892 175.791 176.870 -0.313 0.000 0.980 323 L CA 0.035 54.562 54.840 -0.521 0.000 0.826 323 L CB 1.991 43.455 42.059 -0.992 0.000 1.268 323 L HN 0.826 nan 8.230 nan 0.000 0.407 324 S N 3.651 119.259 115.700 -0.153 0.000 2.570 324 S HA 0.623 5.092 4.470 -0.000 0.000 0.286 324 S C 0.692 175.267 174.600 -0.042 0.000 1.099 324 S CA -0.927 57.221 58.200 -0.086 0.000 0.913 324 S CB 2.039 65.200 63.200 -0.065 0.000 1.085 324 S HN 0.603 nan 8.310 nan 0.000 0.480 325 R N 0.572 121.061 120.500 -0.019 0.000 2.083 325 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 325 R C 2.075 178.373 176.300 -0.004 0.000 1.137 325 R CA 2.216 58.316 56.100 -0.000 0.000 0.951 325 R CB -1.114 29.191 30.300 0.008 0.000 0.851 325 R HN 0.917 nan 8.270 nan 0.000 0.434 326 M N 0.190 119.783 119.600 -0.011 0.000 2.200 326 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 326 M C 0.425 176.719 176.300 -0.009 0.000 1.066 326 M CA 1.844 57.139 55.300 -0.009 0.000 1.127 326 M CB 0.237 32.830 32.600 -0.013 0.000 1.379 326 M HN -0.104 nan 8.290 nan 0.000 0.420 327 D N 0.118 120.508 120.400 -0.016 0.000 2.431 327 D HA 0.252 4.891 4.640 -0.000 0.000 0.213 327 D C 1.031 177.324 176.300 -0.012 0.000 1.130 327 D CA 0.794 54.786 54.000 -0.013 0.000 0.834 327 D CB 0.660 41.451 40.800 -0.016 0.000 0.985 327 D HN 0.581 nan 8.370 nan 0.000 0.504 328 G N 1.774 110.565 108.800 -0.015 0.000 2.575 328 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.267 328 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.267 328 G C 0.314 175.192 174.900 -0.037 0.000 1.264 328 G CA 0.178 45.273 45.100 -0.009 0.000 0.935 328 G HN 0.287 nan 8.290 nan 0.000 0.568 329 T N -1.505 113.027 114.554 -0.036 0.000 2.817 329 T HA 0.685 5.034 4.350 -0.000 0.000 0.293 329 T C -0.037 174.599 174.700 -0.106 0.000 0.964 329 T CA 0.312 62.334 62.100 -0.130 0.000 1.085 329 T CB 1.679 70.362 68.868 -0.308 0.000 0.921 329 T HN 0.843 nan 8.240 nan 0.000 0.502 330 Q N 1.222 121.019 119.800 -0.005 0.000 2.553 330 Q HA 0.588 4.928 4.340 -0.000 0.000 0.293 330 Q C -1.208 174.945 176.000 0.255 0.000 1.038 330 Q CA -1.160 54.689 55.803 0.076 0.000 0.777 330 Q CB 2.648 31.405 28.738 0.032 0.000 1.487 330 Q HN 0.742 nan 8.270 nan 0.000 0.426 331 T N 0.780 115.429 114.554 0.159 0.000 2.879 331 T HA 0.251 4.601 4.350 -0.000 0.000 0.290 331 T C -1.170 173.437 174.700 -0.155 0.000 0.993 331 T CA -0.698 61.440 62.100 0.063 0.000 0.975 331 T CB 1.424 70.339 68.868 0.079 0.000 0.981 331 T HN 0.505 nan 8.240 nan 0.000 0.439 332 E N 3.815 123.902 120.200 -0.189 0.000 2.229 332 E HA 0.378 4.728 4.350 -0.000 0.000 0.283 332 E C -1.077 175.310 176.600 -0.355 0.000 1.030 332 E CA -0.543 55.704 56.400 -0.255 0.000 0.836 332 E CB 0.526 30.101 29.700 -0.208 0.000 1.068 332 E HN 0.519 nan 8.360 nan 0.000 0.401 333 L N 5.734 126.718 121.223 -0.399 0.000 2.316 333 L HA 0.463 4.802 4.340 -0.000 0.000 0.280 333 L C 0.000 176.648 176.870 -0.370 0.000 1.006 333 L CA -0.611 53.961 54.840 -0.447 0.000 0.836 333 L CB 1.384 43.094 42.059 -0.582 0.000 1.221 333 L HN 0.435 nan 8.230 nan 0.000 0.418 334 R N 4.789 125.084 120.500 -0.342 0.000 2.233 334 R HA 0.555 4.895 4.340 -0.000 0.000 0.334 334 R C -1.013 175.120 176.300 -0.279 0.000 1.037 334 R CA -0.497 55.416 56.100 -0.312 0.000 0.920 334 R CB 0.941 31.068 30.300 -0.288 0.000 1.137 334 R HN 0.496 nan 8.270 nan 0.000 0.492 335 L N 3.060 124.119 121.223 -0.274 0.000 2.325 335 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 335 L C 0.157 176.994 176.870 -0.056 0.000 1.023 335 L CA -0.754 53.989 54.840 -0.161 0.000 0.811 335 L CB 1.257 43.190 42.059 -0.210 0.000 1.249 335 L HN 0.285 nan 8.230 nan 0.000 0.431 336 K N 1.430 121.941 120.400 0.185 0.000 2.352 336 K HA 0.323 4.642 4.320 -0.000 0.000 0.240 336 K C -0.787 176.155 176.600 0.570 0.000 1.017 336 K CA -0.939 55.553 56.287 0.341 0.000 0.851 336 K CB 1.745 34.413 32.500 0.281 0.000 1.261 336 K HN 0.509 nan 8.250 nan 0.000 0.451 337 E N 1.572 122.080 120.200 0.515 0.000 2.529 337 E HA -0.135 4.215 4.350 -0.000 0.000 0.259 337 E C -0.642 176.063 176.600 0.175 0.000 0.966 337 E CA 0.254 56.824 56.400 0.284 0.000 0.937 337 E CB 0.454 30.233 29.700 0.132 0.000 0.923 337 E HN 0.286 nan 8.360 nan 0.000 0.468 338 D N 2.467 122.880 120.400 0.022 0.000 2.372 338 D HA 0.199 4.839 4.640 -0.000 0.000 0.243 338 D C 0.946 177.046 176.300 -0.334 0.000 1.121 338 D CA 1.461 55.422 54.000 -0.064 0.000 0.898 338 D CB 0.704 41.438 40.800 -0.109 0.000 1.202 338 D HN 0.628 nan 8.370 nan 0.000 0.428 339 G N 2.616 110.866 108.800 -0.917 0.000 2.189 339 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.267 339 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.267 339 G C 1.048 175.604 174.900 -0.574 0.000 0.975 339 G CA 0.503 44.863 45.100 -1.233 0.000 0.644 339 G HN 0.453 nan 8.290 nan 0.000 0.537 340 I N -1.338 119.092 120.570 -0.234 0.000 2.429 340 I HA 0.219 4.389 4.170 -0.000 0.000 0.247 340 I C 1.605 177.785 176.117 0.106 0.000 1.099 340 I CA -0.297 60.992 61.300 -0.020 0.000 1.422 340 I CB -1.020 37.016 38.000 0.060 0.000 1.112 340 I HN 0.321 nan 8.210 nan 0.000 0.430 341 W N 3.862 125.143 121.300 -0.030 0.000 2.190 341 W HA 0.167 4.827 4.660 -0.000 0.000 0.330 341 W C 1.062 177.564 176.519 -0.029 0.000 1.299 341 W CA 0.619 57.943 57.345 -0.036 0.000 1.215 341 W CB 0.167 29.592 29.460 -0.058 0.000 1.147 341 W HN 0.408 nan 8.180 nan 0.000 0.563 342 T N 3.689 117.858 114.554 -0.641 0.000 3.473 342 T HA -0.208 4.142 4.350 -0.000 0.000 0.403 342 T C -1.240 173.292 174.700 -0.281 0.000 0.768 342 T CA 0.498 62.209 62.100 -0.648 0.000 2.009 342 T CB -1.344 66.861 68.868 -1.105 0.000 1.715 342 T HN 0.549 nan 8.240 nan 0.000 0.666 343 P HA 0.014 nan 4.420 nan 0.000 0.229 343 P C 1.037 178.302 177.300 -0.058 0.000 1.160 343 P CA 0.747 63.832 63.100 -0.025 0.000 0.777 343 P CB 0.207 31.884 31.700 -0.038 0.000 0.814 344 D N 0.692 121.018 120.400 -0.123 0.000 2.183 344 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 344 D C 2.145 178.356 176.300 -0.148 0.000 0.969 344 D CA 1.130 55.053 54.000 -0.127 0.000 0.842 344 D CB -0.529 40.182 40.800 -0.149 0.000 0.957 344 D HN 0.104 nan 8.370 nan 0.000 0.484 345 A N 0.409 123.117 122.820 -0.187 0.000 1.903 345 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 345 A C 0.413 177.759 177.584 -0.398 0.000 1.191 345 A CA 1.372 53.233 52.037 -0.293 0.000 0.638 345 A CB -0.543 18.314 19.000 -0.240 0.000 0.823 345 A HN 0.328 nan 8.150 nan 0.000 0.451 346 Y N -0.717 119.531 120.300 -0.086 0.000 2.541 346 Y HA 0.382 4.932 4.550 -0.000 0.000 0.350 346 Y C -2.460 173.427 175.900 -0.023 0.000 1.075 346 Y CA -2.285 55.785 58.100 -0.050 0.000 1.302 346 Y CB 0.602 39.033 38.460 -0.049 0.000 1.094 346 Y HN 0.138 nan 8.280 nan 0.000 0.579 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.135 63.100 0.057 0.000 0.800 347 P CB 0.000 31.705 31.700 0.009 0.000 0.726