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 3i2m_1_X DATA FIRST_RESID 4 DATA SEQUENCE DFHYGVRVDV TLLSKIRRVN EHIKSATKTG VVQVHGSACT PTLSVLSSVG DATA SEQUENCE TAGVLGXRIK NALTPLVGHT EGSGDVSFSF RNTSVGSGFT HTRELFGANV DATA SEQUENCE LDAGIAFYRK XXXXXXXXXP QFVRTTISYG DNLTSTVHKS VVDQKGILPF DATA SEQUENCE HDRXEAGGRT TRLXLCGKTG AFLLKWLRQQ KTKEDQTVTV SVSETLSIVT DATA SEQUENCE FSLGGVSKII DFKPETKPVS GWDGLKGKKS VDVGVVHTDA LSRVSLESLI DATA SEQUENCE AALRXCKVPG WFTPGLIWHS NEILEVEGVP TGCQSGDVKL SVLLLEV 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.515 176.300 0.358 0.000 2.045 4 D CA 0.000 54.141 54.000 0.236 0.000 0.868 4 D CB 0.000 40.921 40.800 0.202 0.000 0.688 5 F N 2.328 122.367 119.950 0.147 0.000 2.678 5 F HA 0.319 4.846 4.527 -0.000 0.000 0.358 5 F C 1.678 177.571 175.800 0.155 0.000 1.256 5 F CA -0.019 58.054 58.000 0.123 0.000 1.278 5 F CB -0.625 38.373 39.000 -0.004 0.000 1.681 5 F HN 0.638 nan 8.300 nan 0.000 0.661 6 H N 1.345 120.385 119.070 -0.049 0.000 2.489 6 H HA -0.017 4.539 4.556 -0.000 0.000 0.293 6 H C -0.637 174.650 175.328 -0.068 0.000 1.066 6 H CA 1.526 57.545 56.048 -0.049 0.000 1.305 6 H CB -0.292 29.534 29.762 0.108 0.000 1.386 6 H HN 0.496 nan 8.280 nan 0.000 0.551 7 Y N -0.180 119.694 120.300 -0.710 0.000 2.424 7 Y HA 0.489 5.039 4.550 -0.000 0.000 0.323 7 Y C -0.735 174.983 175.900 -0.304 0.000 1.174 7 Y CA -0.621 57.215 58.100 -0.440 0.000 1.060 7 Y CB 1.423 39.798 38.460 -0.141 0.000 1.314 7 Y HN 0.392 nan 8.280 nan 0.000 0.439 8 G N 2.643 111.035 108.800 -0.679 0.000 2.642 8 G HA2 0.679 4.639 3.960 -0.000 0.000 0.293 8 G HA3 0.679 4.639 3.960 -0.000 0.000 0.293 8 G C -2.297 172.351 174.900 -0.419 0.000 1.341 8 G CA -0.891 44.073 45.100 -0.227 0.000 0.916 8 G HN 0.906 nan 8.290 nan 0.000 0.474 9 V N -0.125 119.687 119.914 -0.170 0.000 3.012 9 V HA 0.762 4.882 4.120 -0.000 0.000 0.307 9 V C -0.908 175.158 176.094 -0.048 0.000 1.166 9 V CA -1.110 61.119 62.300 -0.117 0.000 0.974 9 V CB 2.173 33.985 31.823 -0.018 0.000 1.040 9 V HN 0.909 nan 8.190 nan 0.000 0.428 10 R N 4.441 124.921 120.500 -0.033 0.000 2.255 10 R HA 0.671 5.011 4.340 -0.000 0.000 0.326 10 R C -1.497 174.791 176.300 -0.020 0.000 0.986 10 R CA -0.392 55.691 56.100 -0.028 0.000 0.847 10 R CB 1.615 31.901 30.300 -0.024 0.000 1.111 10 R HN 0.587 nan 8.270 nan 0.000 0.452 11 V N 4.411 124.307 119.914 -0.029 0.000 2.488 11 V HA 0.002 4.122 4.120 -0.000 0.000 0.277 11 V C 0.317 176.382 176.094 -0.049 0.000 1.046 11 V CA -0.308 61.969 62.300 -0.038 0.000 0.986 11 V CB 1.135 32.923 31.823 -0.058 0.000 0.989 11 V HN 0.726 nan 8.190 nan 0.000 0.475 12 D N 4.581 124.957 120.400 -0.041 0.000 2.416 12 D HA 0.052 4.692 4.640 -0.000 0.000 0.240 12 D C 1.129 177.396 176.300 -0.056 0.000 1.250 12 D CA -0.102 53.878 54.000 -0.034 0.000 0.967 12 D CB 1.225 42.017 40.800 -0.012 0.000 1.059 12 D HN 0.410 nan 8.370 nan 0.000 0.512 13 V N 1.935 121.811 119.914 -0.064 0.000 2.626 13 V HA -0.153 3.967 4.120 -0.000 0.000 0.252 13 V C 1.922 177.992 176.094 -0.040 0.000 1.067 13 V CA 1.578 63.830 62.300 -0.081 0.000 1.081 13 V CB -1.081 30.693 31.823 -0.082 0.000 0.686 13 V HN 0.388 nan 8.190 nan 0.000 0.468 14 T N 1.377 115.922 114.554 -0.015 0.000 2.746 14 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 14 T C 1.820 176.538 174.700 0.030 0.000 1.039 14 T CA 2.104 64.210 62.100 0.011 0.000 1.142 14 T CB -0.397 68.480 68.868 0.013 0.000 0.866 14 T HN 0.466 nan 8.240 nan 0.000 0.444 15 L N 1.177 122.414 121.223 0.023 0.000 2.017 15 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 15 L C 2.151 179.062 176.870 0.069 0.000 1.073 15 L CA 1.601 56.471 54.840 0.050 0.000 0.745 15 L CB -0.770 41.313 42.059 0.040 0.000 0.894 15 L HN 0.242 nan 8.230 nan 0.000 0.432 16 L N -1.126 120.100 121.223 0.006 0.000 2.127 16 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 16 L C 2.472 179.436 176.870 0.156 0.000 1.089 16 L CA 1.237 56.080 54.840 0.004 0.000 0.757 16 L CB -0.848 40.975 42.059 -0.394 0.000 0.899 16 L HN 0.280 nan 8.230 nan 0.000 0.434 17 S N 0.139 115.897 115.700 0.096 0.000 2.353 17 S HA -0.241 4.229 4.470 -0.000 0.000 0.222 17 S C 2.528 177.214 174.600 0.142 0.000 1.035 17 S CA 1.902 60.175 58.200 0.121 0.000 1.025 17 S CB -0.423 62.824 63.200 0.078 0.000 0.902 17 S HN 0.529 nan 8.310 nan 0.000 0.440 18 K N 1.253 121.743 120.400 0.149 0.000 2.127 18 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 18 K C 1.741 178.504 176.600 0.272 0.000 1.047 18 K CA 1.942 58.354 56.287 0.209 0.000 0.927 18 K CB -1.268 31.350 32.500 0.198 0.000 0.716 18 K HN 0.555 nan 8.250 nan 0.000 0.450 19 I N -0.188 120.491 120.570 0.182 0.000 3.251 19 I HA -0.096 4.074 4.170 -0.000 0.000 0.277 19 I C 2.541 178.530 176.117 -0.214 0.000 1.268 19 I CA 0.095 61.377 61.300 -0.030 0.000 1.449 19 I CB -0.056 38.041 38.000 0.162 0.000 1.083 19 I HN 0.305 nan 8.210 nan 0.000 0.464 20 R N 0.921 121.406 120.500 -0.025 0.000 2.191 20 R HA -0.328 4.012 4.340 -0.000 0.000 0.248 20 R C 2.343 178.460 176.300 -0.305 0.000 1.127 20 R CA 2.271 58.305 56.100 -0.109 0.000 0.943 20 R CB -0.569 29.734 30.300 0.004 0.000 0.891 20 R HN 0.199 nan 8.270 nan 0.000 0.439 21 R N 0.732 121.020 120.500 -0.353 0.000 2.117 21 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 21 R C 2.051 178.075 176.300 -0.460 0.000 1.143 21 R CA 1.728 57.600 56.100 -0.379 0.000 0.968 21 R CB -0.763 29.338 30.300 -0.331 0.000 0.863 21 R HN 0.157 nan 8.270 nan 0.000 0.444 22 V N 0.946 120.452 119.914 -0.681 0.000 2.295 22 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 22 V C 2.135 178.039 176.094 -0.316 0.000 1.049 22 V CA 2.169 64.208 62.300 -0.434 0.000 1.024 22 V CB -0.893 30.718 31.823 -0.353 0.000 0.648 22 V HN 0.467 nan 8.190 nan 0.000 0.447 23 N N 0.379 118.776 118.700 -0.505 0.000 2.166 23 N HA -0.219 4.521 4.740 -0.000 0.000 0.186 23 N C 1.779 177.064 175.510 -0.376 0.000 1.019 23 N CA 1.684 54.364 53.050 -0.615 0.000 0.856 23 N CB -0.193 37.451 38.487 -1.405 0.000 0.993 23 N HN 0.473 nan 8.380 nan 0.000 0.426 24 E N -0.848 119.170 120.200 -0.302 0.000 2.153 24 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 24 E C 1.726 178.262 176.600 -0.107 0.000 0.988 24 E CA 1.104 57.399 56.400 -0.175 0.000 0.811 24 E CB -0.357 29.264 29.700 -0.131 0.000 0.746 24 E HN 0.581 nan 8.360 nan 0.000 0.466 25 H N 0.067 119.027 119.070 -0.183 0.000 2.293 25 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 25 H C 1.877 177.137 175.328 -0.113 0.000 1.082 25 H CA 2.200 58.173 56.048 -0.126 0.000 1.308 25 H CB -0.140 29.554 29.762 -0.113 0.000 1.375 25 H HN 0.371 nan 8.280 nan 0.000 0.495 26 I N -0.276 120.250 120.570 -0.072 0.000 3.684 26 I HA 0.053 4.223 4.170 -0.000 0.000 0.304 26 I C 1.857 177.902 176.117 -0.121 0.000 1.278 26 I CA 0.271 61.507 61.300 -0.107 0.000 1.272 26 I CB -0.176 37.782 38.000 -0.071 0.000 1.029 26 I HN 0.223 nan 8.210 nan 0.000 0.458 27 K N 2.278 122.597 120.400 -0.133 0.000 2.107 27 K HA -0.254 4.066 4.320 -0.000 0.000 0.211 27 K C 2.005 178.554 176.600 -0.085 0.000 1.049 27 K CA 2.378 58.597 56.287 -0.113 0.000 0.927 27 K CB -0.939 31.494 32.500 -0.112 0.000 0.714 27 K HN 0.537 nan 8.250 nan 0.000 0.452 28 S N 0.506 116.152 115.700 -0.089 0.000 2.428 28 S HA 0.073 4.543 4.470 -0.000 0.000 0.230 28 S C 2.256 176.821 174.600 -0.057 0.000 1.014 28 S CA 0.426 58.584 58.200 -0.069 0.000 0.957 28 S CB -0.120 63.037 63.200 -0.072 0.000 0.784 28 S HN 0.485 nan 8.310 nan 0.000 0.499 29 A N 1.934 124.714 122.820 -0.066 0.000 1.970 29 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 29 A C 2.387 179.947 177.584 -0.039 0.000 1.170 29 A CA 1.530 53.537 52.037 -0.049 0.000 0.645 29 A CB -1.110 17.857 19.000 -0.054 0.000 0.816 29 A HN 0.735 nan 8.150 nan 0.000 0.447 30 T N -3.018 111.508 114.554 -0.047 0.000 3.081 30 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 30 T C 1.581 176.270 174.700 -0.018 0.000 1.100 30 T CA 0.838 62.916 62.100 -0.037 0.000 1.038 30 T CB 0.023 68.860 68.868 -0.051 0.000 0.962 30 T HN 0.444 nan 8.240 nan 0.000 0.516 31 K N 1.483 121.872 120.400 -0.019 0.000 2.063 31 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 31 K C 1.440 178.050 176.600 0.017 0.000 1.048 31 K CA 1.490 57.775 56.287 -0.004 0.000 0.928 31 K CB -0.315 32.176 32.500 -0.014 0.000 0.713 31 K HN 0.272 nan 8.250 nan 0.000 0.442 32 T N 0.534 115.095 114.554 0.011 0.000 3.169 32 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 32 T C 0.507 175.220 174.700 0.022 0.000 1.111 32 T CA 0.190 62.303 62.100 0.022 0.000 1.010 32 T CB 0.539 69.416 68.868 0.015 0.000 0.984 32 T HN 0.385 nan 8.240 nan 0.000 0.537 33 G N 0.718 109.525 108.800 0.012 0.000 2.508 33 G HA2 0.497 4.457 3.960 -0.000 0.000 0.278 33 G HA3 0.497 4.457 3.960 -0.000 0.000 0.278 33 G C -0.862 174.032 174.900 -0.011 0.000 1.389 33 G CA -0.308 44.790 45.100 -0.003 0.000 1.050 33 G HN 0.240 nan 8.290 nan 0.000 0.522 34 V N -0.432 119.451 119.914 -0.051 0.000 2.540 34 V HA 0.419 4.538 4.120 -0.000 0.000 0.302 34 V C -0.226 175.739 176.094 -0.216 0.000 1.035 34 V CA -0.574 61.658 62.300 -0.113 0.000 0.873 34 V CB 1.779 33.555 31.823 -0.078 0.000 0.992 34 V HN 0.469 nan 8.190 nan 0.000 0.428 35 V N 5.213 124.858 119.914 -0.449 0.000 2.539 35 V HA 0.543 4.663 4.120 -0.000 0.000 0.292 35 V C -0.248 175.436 176.094 -0.684 0.000 1.045 35 V CA -0.489 61.461 62.300 -0.583 0.000 0.945 35 V CB 1.634 33.005 31.823 -0.754 0.000 0.993 35 V HN 0.939 nan 8.190 nan 0.000 0.464 36 Q N 2.296 121.940 119.800 -0.261 0.000 2.359 36 Q HA 0.656 4.996 4.340 -0.000 0.000 0.274 36 Q C -1.682 174.450 176.000 0.220 0.000 1.074 36 Q CA -0.714 55.086 55.803 -0.005 0.000 0.810 36 Q CB 3.090 31.862 28.738 0.056 0.000 1.342 36 Q HN 0.518 nan 8.270 nan 0.000 0.427 37 V N 2.981 123.093 119.914 0.330 0.000 2.325 37 V HA 0.393 4.513 4.120 -0.000 0.000 0.280 37 V C -0.948 175.276 176.094 0.218 0.000 1.016 37 V CA -0.571 61.918 62.300 0.315 0.000 0.818 37 V CB 0.415 32.573 31.823 0.558 0.000 1.019 37 V HN 0.833 nan 8.190 nan 0.000 0.434 38 H N 1.968 121.067 119.070 0.049 0.000 2.960 38 H HA 0.969 5.525 4.556 -0.000 0.000 0.338 38 H C 0.090 175.406 175.328 -0.021 0.000 1.261 38 H CA -0.292 55.732 56.048 -0.039 0.000 1.136 38 H CB 1.885 31.610 29.762 -0.063 0.000 1.875 38 H HN 0.979 nan 8.280 nan 0.000 0.550 39 G N -0.025 108.808 108.800 0.055 0.000 2.500 39 G HA2 0.026 3.986 3.960 -0.000 0.000 0.209 39 G HA3 0.026 3.986 3.960 -0.000 0.000 0.209 39 G C -0.491 174.398 174.900 -0.019 0.000 1.283 39 G CA -0.485 44.626 45.100 0.018 0.000 0.960 39 G HN 1.416 nan 8.290 nan 0.000 0.528 40 S N 0.312 116.010 115.700 -0.004 0.000 2.549 40 S HA 0.559 5.029 4.470 -0.000 0.000 0.283 40 S C 1.808 176.421 174.600 0.020 0.000 1.320 40 S CA 0.754 58.956 58.200 0.004 0.000 1.058 40 S CB 1.464 64.678 63.200 0.023 0.000 0.882 40 S HN 2.350 nan 8.310 nan 0.000 0.498 41 A N 2.298 125.127 122.820 0.016 0.000 1.997 41 A HA -0.151 4.168 4.320 -0.000 0.000 0.221 41 A C 2.156 179.843 177.584 0.173 0.000 1.172 41 A CA 1.866 53.944 52.037 0.067 0.000 0.645 41 A CB -1.535 17.513 19.000 0.081 0.000 0.813 41 A HN 1.001 nan 8.150 nan 0.000 0.454 42 C N -2.003 117.377 119.300 0.133 0.000 2.475 42 C HA 0.078 4.538 4.460 -0.000 0.000 0.279 42 C C 1.417 176.465 174.990 0.097 0.000 1.322 42 C CA 1.213 60.306 59.018 0.126 0.000 1.734 42 C CB -0.759 27.041 27.740 0.099 0.000 2.005 42 C HN 0.545 nan 8.230 nan 0.000 0.495 43 T N 1.431 116.030 114.554 0.075 0.000 3.630 43 T HA 0.185 4.535 4.350 -0.000 0.000 0.238 43 T C -2.581 172.138 174.700 0.032 0.000 1.195 43 T CA -0.441 61.691 62.100 0.053 0.000 1.433 43 T CB 0.347 69.239 68.868 0.040 0.000 0.940 43 T HN 0.294 nan 8.240 nan 0.000 0.641 44 P HA 0.178 nan 4.420 nan 0.000 0.269 44 P C -0.265 176.993 177.300 -0.071 0.000 1.217 44 P CA 0.062 63.164 63.100 0.003 0.000 0.783 44 P CB 0.581 32.350 31.700 0.115 0.000 0.898 45 T N 1.765 116.166 114.554 -0.255 0.000 2.895 45 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 45 T C -0.260 174.277 174.700 -0.271 0.000 1.014 45 T CA -0.360 61.552 62.100 -0.313 0.000 1.037 45 T CB 0.780 69.333 68.868 -0.525 0.000 1.006 45 T HN 0.230 nan 8.240 nan 0.000 0.468 46 L N 2.843 124.018 121.223 -0.081 0.000 2.298 46 L HA 0.654 4.994 4.340 -0.000 0.000 0.284 46 L C -0.633 176.269 176.870 0.053 0.000 1.013 46 L CA 0.123 54.977 54.840 0.022 0.000 0.824 46 L CB 1.005 43.096 42.059 0.053 0.000 1.221 46 L HN 0.605 nan 8.230 nan 0.000 0.418 47 S N 3.398 119.155 115.700 0.095 0.000 2.542 47 S HA 0.821 5.290 4.470 -0.000 0.000 0.293 47 S C -1.066 173.527 174.600 -0.011 0.000 1.089 47 S CA -0.650 57.593 58.200 0.072 0.000 0.961 47 S CB 2.153 65.459 63.200 0.177 0.000 1.062 47 S HN 0.359 nan 8.310 nan 0.000 0.483 48 V N 3.228 123.110 119.914 -0.054 0.000 2.487 48 V HA 0.599 4.719 4.120 -0.000 0.000 0.298 48 V C -1.219 174.801 176.094 -0.124 0.000 1.028 48 V CA -0.619 61.635 62.300 -0.077 0.000 0.860 48 V CB 1.349 33.150 31.823 -0.036 0.000 0.991 48 V HN 0.634 nan 8.190 nan 0.000 0.427 49 L N 3.852 125.006 121.223 -0.116 0.000 2.354 49 L HA 0.939 5.279 4.340 -0.000 0.000 0.264 49 L C -0.105 176.739 176.870 -0.044 0.000 1.008 49 L CA -0.019 54.761 54.840 -0.100 0.000 0.819 49 L CB 2.351 44.348 42.059 -0.104 0.000 1.339 49 L HN 0.923 nan 8.230 nan 0.000 0.420 50 S N -0.901 114.792 115.700 -0.010 0.000 2.558 50 S HA 0.610 5.080 4.470 -0.000 0.000 0.277 50 S C -0.672 173.945 174.600 0.029 0.000 1.143 50 S CA -0.568 57.636 58.200 0.007 0.000 0.865 50 S CB 1.107 64.301 63.200 -0.010 0.000 1.102 50 S HN 0.749 nan 8.310 nan 0.000 0.454 51 S N 0.923 116.643 115.700 0.033 0.000 2.593 51 S HA 0.684 5.154 4.470 -0.000 0.000 0.269 51 S C -0.222 174.391 174.600 0.021 0.000 1.334 51 S CA -0.534 57.689 58.200 0.037 0.000 1.015 51 S CB 0.651 63.871 63.200 0.033 0.000 0.912 51 S HN 1.362 nan 8.310 nan 0.000 0.541 52 V N 2.173 122.101 119.914 0.023 0.000 2.488 52 V HA 0.698 4.818 4.120 -0.000 0.000 0.293 52 V C 0.806 176.907 176.094 0.012 0.000 1.027 52 V CA 0.227 62.534 62.300 0.012 0.000 0.862 52 V CB 0.374 32.204 31.823 0.013 0.000 1.008 52 V HN 1.632 nan 8.190 nan 0.000 0.428 53 G N 4.617 113.420 108.800 0.006 0.000 2.697 53 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.240 53 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.240 53 G C 0.869 175.775 174.900 0.010 0.000 1.346 53 G CA 0.484 45.588 45.100 0.006 0.000 0.887 53 G HN 1.394 nan 8.290 nan 0.000 0.569 54 T N -2.506 112.054 114.554 0.010 0.000 3.035 54 T HA 0.462 4.812 4.350 -0.000 0.000 0.268 54 T C 1.264 175.971 174.700 0.012 0.000 1.109 54 T CA 1.820 63.926 62.100 0.010 0.000 1.119 54 T CB 0.221 69.094 68.868 0.009 0.000 0.900 54 T HN 2.292 nan 8.240 nan 0.000 0.503 55 A N 0.241 123.071 122.820 0.015 0.000 3.448 55 A HA 0.711 5.031 4.320 -0.000 0.000 0.232 55 A C 0.201 177.796 177.584 0.019 0.000 1.018 55 A CA -0.317 51.728 52.037 0.014 0.000 0.996 55 A CB 0.248 19.256 19.000 0.012 0.000 1.283 55 A HN 0.697 nan 8.150 nan 0.000 0.586 56 G N -0.422 108.395 108.800 0.027 0.000 2.746 56 G HA2 0.560 4.520 3.960 -0.000 0.000 0.297 56 G HA3 0.560 4.520 3.960 -0.000 0.000 0.297 56 G C -1.581 173.356 174.900 0.062 0.000 1.426 56 G CA -0.468 44.656 45.100 0.040 0.000 0.989 56 G HN 0.600 nan 8.290 nan 0.000 0.520 57 V N 2.475 122.450 119.914 0.102 0.000 2.444 57 V HA 0.501 4.621 4.120 -0.000 0.000 0.294 57 V C 0.087 176.298 176.094 0.196 0.000 1.022 57 V CA -0.735 61.661 62.300 0.161 0.000 0.850 57 V CB 1.350 33.329 31.823 0.261 0.000 0.992 57 V HN 0.788 nan 8.190 nan 0.000 0.426 58 L N 4.747 126.034 121.223 0.107 0.000 2.334 58 L HA 0.954 5.294 4.340 -0.000 0.000 0.277 58 L C 0.444 177.260 176.870 -0.091 0.000 1.075 58 L CA 0.335 55.193 54.840 0.029 0.000 0.804 58 L CB 1.344 43.390 42.059 -0.022 0.000 1.174 58 L HN 0.767 nan 8.230 nan 0.000 0.438 62 I N 3.211 123.817 120.570 0.061 0.000 2.382 62 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 62 I C -0.015 176.127 176.117 0.043 0.000 1.002 62 I CA -0.803 60.543 61.300 0.077 0.000 1.135 62 I CB 1.661 39.727 38.000 0.110 0.000 1.288 62 I HN 0.325 nan 8.210 nan 0.000 0.448 63 K N 4.419 124.850 120.400 0.052 0.000 2.098 63 K HA 0.357 4.677 4.320 -0.000 0.000 0.244 63 K C 0.329 176.952 176.600 0.039 0.000 1.014 63 K CA -0.777 55.530 56.287 0.034 0.000 0.917 63 K CB 0.339 32.866 32.500 0.046 0.000 1.072 63 K HN 0.486 nan 8.250 nan 0.000 0.477 64 N N -0.191 118.528 118.700 0.031 0.000 2.708 64 N HA -0.242 4.497 4.740 -0.000 0.000 0.251 64 N C -0.356 175.172 175.510 0.031 0.000 1.017 64 N CA 1.102 54.172 53.050 0.034 0.000 0.742 64 N CB -0.939 37.572 38.487 0.040 0.000 0.943 64 N HN 0.722 nan 8.380 nan 0.000 0.539 65 A N -0.715 122.120 122.820 0.025 0.000 2.545 65 A HA 0.465 4.785 4.320 -0.000 0.000 0.263 65 A C 0.376 177.966 177.584 0.009 0.000 1.202 65 A CA -0.092 51.953 52.037 0.013 0.000 0.959 65 A CB 0.772 19.776 19.000 0.006 0.000 1.124 65 A HN 0.196 nan 8.150 nan 0.000 0.543 66 L N -0.033 121.204 121.223 0.023 0.000 2.431 66 L HA 0.501 4.841 4.340 -0.000 0.000 0.266 66 L C -0.990 175.900 176.870 0.034 0.000 0.978 66 L CA -0.407 54.453 54.840 0.032 0.000 0.822 66 L CB 2.632 44.730 42.059 0.064 0.000 1.310 66 L HN -0.036 nan 8.230 nan 0.000 0.409 67 T N 3.327 117.893 114.554 0.019 0.000 2.815 67 T HA 0.401 4.751 4.350 -0.000 0.000 0.289 67 T C -2.609 172.087 174.700 -0.007 0.000 1.000 67 T CA -1.252 60.859 62.100 0.018 0.000 0.958 67 T CB 1.706 70.583 68.868 0.015 0.000 0.944 67 T HN 0.276 nan 8.240 nan 0.000 0.442 68 P HA 0.227 nan 4.420 nan 0.000 0.272 68 P C -0.739 176.541 177.300 -0.034 0.000 1.223 68 P CA -0.437 62.598 63.100 -0.108 0.000 0.784 68 P CB 0.889 32.563 31.700 -0.044 0.000 0.923 69 L N 2.439 123.626 121.223 -0.061 0.000 2.275 69 L HA 0.264 4.604 4.340 -0.000 0.000 0.288 69 L C 0.870 177.829 176.870 0.148 0.000 1.046 69 L CA -1.328 53.548 54.840 0.060 0.000 0.805 69 L CB 1.333 43.462 42.059 0.116 0.000 1.193 69 L HN 0.243 nan 8.230 nan 0.000 0.426 70 V N 0.650 120.642 119.914 0.129 0.000 2.843 70 V HA 0.319 4.439 4.120 -0.000 0.000 0.305 70 V C 0.917 177.079 176.094 0.113 0.000 1.120 70 V CA 0.095 62.460 62.300 0.109 0.000 1.254 70 V CB -0.071 31.788 31.823 0.060 0.000 0.901 70 V HN 1.082 nan 8.190 nan 0.000 0.503 71 G N 3.531 112.345 108.800 0.024 0.000 2.643 71 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.280 71 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.280 71 G C -0.262 174.651 174.900 0.021 0.000 1.120 71 G CA 0.111 45.216 45.100 0.010 0.000 1.165 71 G HN 2.407 nan 8.290 nan 0.000 0.540 72 H N -1.442 117.640 119.070 0.019 0.000 2.679 72 H HA 0.677 5.233 4.556 -0.000 0.000 0.360 72 H C -0.720 174.661 175.328 0.088 0.000 1.105 72 H CA -0.510 55.553 56.048 0.025 0.000 1.196 72 H CB 1.753 31.564 29.762 0.082 0.000 1.636 72 H HN 0.039 nan 8.280 nan 0.000 0.531 73 T N 3.913 118.601 114.554 0.224 0.000 3.162 73 T HA 0.150 4.500 4.350 -0.000 0.000 0.316 73 T C 0.517 175.352 174.700 0.225 0.000 1.182 73 T CA -0.273 61.926 62.100 0.166 0.000 1.015 73 T CB 0.027 68.960 68.868 0.110 0.000 1.089 73 T HN 0.620 nan 8.240 nan 0.000 0.646 74 E N 0.925 121.285 120.200 0.266 0.000 2.581 74 E HA 0.194 4.544 4.350 -0.000 0.000 0.195 74 E C 1.221 177.917 176.600 0.160 0.000 0.936 74 E CA 0.254 56.776 56.400 0.202 0.000 1.387 74 E CB 0.672 30.492 29.700 0.199 0.000 1.424 74 E HN 0.719 nan 8.360 nan 0.000 0.742 75 G N 2.454 111.349 108.800 0.158 0.000 2.574 75 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.282 75 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.282 75 G C 0.310 175.291 174.900 0.135 0.000 1.257 75 G CA 0.584 45.739 45.100 0.091 0.000 0.956 75 G HN 0.509 nan 8.290 nan 0.000 0.560 76 S N 0.007 115.757 115.700 0.084 0.000 2.383 76 S HA 0.675 5.145 4.470 -0.000 0.000 0.227 76 S C 0.544 175.174 174.600 0.050 0.000 1.261 76 S CA 0.643 58.894 58.200 0.086 0.000 1.262 76 S CB 0.559 63.799 63.200 0.066 0.000 0.992 76 S HN 1.960 nan 8.310 nan 0.000 0.491 77 G N 0.302 109.123 108.800 0.034 0.000 3.211 77 G HA2 0.614 4.573 3.960 -0.000 0.000 0.262 77 G HA3 0.614 4.573 3.960 -0.000 0.000 0.262 77 G C -1.335 173.546 174.900 -0.032 0.000 1.352 77 G CA -0.794 44.305 45.100 -0.001 0.000 1.004 77 G HN 0.320 nan 8.290 nan 0.000 0.559 78 D N -1.115 119.251 120.400 -0.057 0.000 2.368 78 D HA 0.463 5.103 4.640 -0.000 0.000 0.240 78 D C -0.029 176.161 176.300 -0.182 0.000 1.169 78 D CA 0.333 54.277 54.000 -0.094 0.000 0.906 78 D CB 1.677 42.430 40.800 -0.078 0.000 1.187 78 D HN 0.119 nan 8.370 nan 0.000 0.435 79 V N 0.268 120.040 119.914 -0.236 0.000 2.925 79 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 79 V C -0.686 175.159 176.094 -0.415 0.000 1.104 79 V CA -0.617 61.425 62.300 -0.430 0.000 0.954 79 V CB 2.231 33.761 31.823 -0.488 0.000 1.022 79 V HN 0.511 nan 8.190 nan 0.000 0.427 80 S N 3.318 118.579 115.700 -0.733 0.000 2.653 80 S HA 0.712 5.182 4.470 -0.000 0.000 0.268 80 S C -1.786 172.353 174.600 -0.768 0.000 1.153 80 S CA -0.302 57.594 58.200 -0.507 0.000 1.036 80 S CB 0.330 63.360 63.200 -0.283 0.000 1.103 80 S HN 0.428 nan 8.310 nan 0.000 0.466 81 F N 2.468 122.324 119.950 -0.156 0.000 2.507 81 F HA 0.623 5.150 4.527 -0.000 0.000 0.328 81 F C 0.418 176.267 175.800 0.081 0.000 1.136 81 F CA -0.648 57.267 58.000 -0.143 0.000 0.930 81 F CB 2.245 40.879 39.000 -0.610 0.000 1.166 81 F HN 0.426 nan 8.300 nan 0.000 0.436 82 S N 5.159 121.022 115.700 0.272 0.000 2.659 82 S HA 0.802 5.272 4.470 -0.000 0.000 0.312 82 S C -1.061 173.674 174.600 0.225 0.000 1.114 82 S CA -0.464 57.815 58.200 0.132 0.000 1.063 82 S CB 0.057 63.270 63.200 0.021 0.000 0.996 82 S HN 0.472 nan 8.310 nan 0.000 0.478 83 F N 2.332 122.340 119.950 0.096 0.000 2.603 83 F HA 0.717 5.244 4.527 -0.000 0.000 0.317 83 F C -0.146 175.677 175.800 0.039 0.000 1.066 83 F CA -1.525 56.514 58.000 0.065 0.000 0.941 83 F CB 1.000 40.039 39.000 0.066 0.000 1.291 83 F HN 0.487 nan 8.300 nan 0.000 0.472 84 R N 1.332 121.962 120.500 0.217 0.000 2.347 84 R HA 0.210 4.550 4.340 -0.000 0.000 0.304 84 R C 0.262 176.706 176.300 0.241 0.000 1.072 84 R CA -0.287 55.901 56.100 0.147 0.000 0.980 84 R CB 0.374 30.768 30.300 0.157 0.000 0.986 84 R HN 0.853 nan 8.270 nan 0.000 0.448 85 N N 1.626 120.419 118.700 0.155 0.000 2.512 85 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 85 N C -0.613 175.165 175.510 0.445 0.000 1.073 85 N CA 0.389 53.650 53.050 0.353 0.000 0.911 85 N CB 0.312 38.937 38.487 0.230 0.000 0.964 85 N HN 0.556 nan 8.380 nan 0.000 0.447 86 T N 0.871 115.592 114.554 0.278 0.000 3.064 86 T HA 0.267 4.617 4.350 -0.000 0.000 0.367 86 T C -0.557 174.283 174.700 0.233 0.000 1.202 86 T CA -0.572 61.654 62.100 0.211 0.000 1.133 86 T CB 0.804 69.735 68.868 0.106 0.000 1.074 86 T HN 0.025 nan 8.240 nan 0.000 0.519 87 S N 1.976 117.874 115.700 0.329 0.000 2.558 87 S HA 0.105 4.575 4.470 -0.000 0.000 0.287 87 S C 1.017 175.742 174.600 0.208 0.000 1.321 87 S CA -0.629 57.763 58.200 0.320 0.000 1.048 87 S CB 0.338 63.828 63.200 0.484 0.000 0.844 87 S HN 0.537 nan 8.310 nan 0.000 0.512 88 V N 2.896 122.909 119.914 0.165 0.000 2.644 88 V HA 0.215 4.335 4.120 -0.000 0.000 0.305 88 V C 1.669 177.831 176.094 0.114 0.000 1.053 88 V CA 1.333 63.704 62.300 0.117 0.000 1.186 88 V CB -0.358 31.520 31.823 0.092 0.000 0.895 88 V HN 1.289 nan 8.190 nan 0.000 0.490 89 G N 3.816 112.669 108.800 0.089 0.000 2.186 89 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.266 89 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.266 89 G C 0.409 175.361 174.900 0.085 0.000 0.982 89 G CA 0.530 45.676 45.100 0.077 0.000 0.670 89 G HN 0.765 nan 8.290 nan 0.000 0.533 90 S N -1.218 114.545 115.700 0.106 0.000 2.713 90 S HA 0.626 5.096 4.470 -0.000 0.000 0.283 90 S C 1.379 176.017 174.600 0.063 0.000 1.161 90 S CA 0.217 58.479 58.200 0.103 0.000 0.999 90 S CB 1.710 64.989 63.200 0.132 0.000 1.039 90 S HN 0.986 nan 8.310 nan 0.000 0.548 91 G N -0.138 108.694 108.800 0.053 0.000 3.159 91 G HA2 0.193 4.153 3.960 -0.000 0.000 0.232 91 G HA3 0.193 4.153 3.960 -0.000 0.000 0.232 91 G C -0.205 174.697 174.900 0.003 0.000 1.116 91 G CA -0.176 44.940 45.100 0.025 0.000 0.767 91 G HN 0.511 nan 8.290 nan 0.000 0.547 92 F N 2.629 122.456 119.950 -0.205 0.000 2.411 92 F HA 0.544 5.071 4.527 -0.000 0.000 0.355 92 F C -0.324 175.317 175.800 -0.264 0.000 1.117 92 F CA -0.264 57.534 58.000 -0.337 0.000 1.139 92 F CB 1.542 40.085 39.000 -0.761 0.000 1.120 92 F HN -0.201 nan 8.300 nan 0.000 0.493 93 T N 6.008 120.168 114.554 -0.657 0.000 2.833 93 T HA 0.173 4.523 4.350 -0.000 0.000 0.297 93 T C 0.655 175.041 174.700 -0.523 0.000 1.015 93 T CA -0.315 61.585 62.100 -0.333 0.000 0.963 93 T CB 0.704 69.474 68.868 -0.163 0.000 0.955 93 T HN 0.639 nan 8.240 nan 0.000 0.449 94 H N 1.943 120.914 119.070 -0.164 0.000 2.265 94 H HA -0.166 4.390 4.556 -0.000 0.000 0.293 94 H C 2.634 177.955 175.328 -0.012 0.000 1.089 94 H CA 2.618 58.674 56.048 0.013 0.000 1.244 94 H CB -0.288 29.689 29.762 0.358 0.000 1.355 94 H HN 0.668 nan 8.280 nan 0.000 0.485 95 T N -0.928 113.740 114.554 0.191 0.000 2.833 95 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 95 T C 1.997 176.822 174.700 0.208 0.000 1.054 95 T CA 1.411 63.660 62.100 0.249 0.000 1.135 95 T CB -0.168 68.843 68.868 0.239 0.000 0.869 95 T HN 0.377 nan 8.240 nan 0.000 0.466 96 R N 1.177 121.691 120.500 0.023 0.000 2.073 96 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 96 R C 2.352 178.648 176.300 -0.007 0.000 1.134 96 R CA 1.640 57.732 56.100 -0.013 0.000 0.952 96 R CB -0.156 30.085 30.300 -0.098 0.000 0.850 96 R HN 0.374 nan 8.270 nan 0.000 0.433 97 E N 0.831 120.955 120.200 -0.126 0.000 2.076 97 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 97 E C 2.213 178.797 176.600 -0.027 0.000 0.979 97 E CA 0.840 57.185 56.400 -0.092 0.000 0.807 97 E CB -0.209 29.343 29.700 -0.246 0.000 0.761 97 E HN 0.416 nan 8.360 nan 0.000 0.454 98 L N -0.207 121.002 121.223 -0.023 0.000 2.042 98 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 98 L C 2.034 178.771 176.870 -0.222 0.000 1.076 98 L CA 1.172 55.938 54.840 -0.124 0.000 0.749 98 L CB -0.396 41.565 42.059 -0.163 0.000 0.893 98 L HN 0.042 nan 8.230 nan 0.000 0.432 99 F N 0.151 120.094 119.950 -0.013 0.000 2.773 99 F HA 0.169 4.696 4.527 -0.000 0.000 0.304 99 F C 1.766 177.560 175.800 -0.009 0.000 1.129 99 F CA -0.446 57.545 58.000 -0.015 0.000 1.378 99 F CB -0.685 38.298 39.000 -0.028 0.000 1.095 99 F HN -0.069 nan 8.300 nan 0.000 0.565 100 G N 0.367 109.239 108.800 0.119 0.000 2.265 100 G HA2 0.198 4.158 3.960 -0.000 0.000 0.240 100 G HA3 0.198 4.158 3.960 -0.000 0.000 0.240 100 G C 1.081 176.038 174.900 0.095 0.000 1.270 100 G CA 0.235 45.400 45.100 0.108 0.000 0.901 100 G HN 0.391 nan 8.290 nan 0.000 0.507 101 A N 2.722 125.597 122.820 0.091 0.000 1.933 101 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 101 A C 2.020 179.650 177.584 0.077 0.000 1.175 101 A CA 1.520 53.602 52.037 0.075 0.000 0.628 101 A CB -0.156 18.880 19.000 0.060 0.000 0.814 101 A HN 0.599 nan 8.150 nan 0.000 0.444 102 N N 0.150 118.915 118.700 0.109 0.000 2.389 102 N HA 0.168 4.908 4.740 -0.000 0.000 0.237 102 N C -0.712 174.892 175.510 0.156 0.000 1.148 102 N CA -0.034 53.095 53.050 0.131 0.000 0.854 102 N CB -0.234 38.339 38.487 0.143 0.000 1.115 102 N HN 0.100 nan 8.380 nan 0.000 0.492 103 V N 1.310 121.262 119.914 0.063 0.000 2.539 103 V HA 0.243 4.363 4.120 -0.000 0.000 0.292 103 V C 0.991 177.057 176.094 -0.046 0.000 1.045 103 V CA -0.545 61.726 62.300 -0.050 0.000 0.945 103 V CB 1.791 33.552 31.823 -0.102 0.000 0.993 103 V HN 0.166 nan 8.190 nan 0.000 0.464 104 L N 1.996 123.169 121.223 -0.083 0.000 2.519 104 L HA 0.544 4.884 4.340 -0.000 0.000 0.194 104 L C 0.081 176.911 176.870 -0.067 0.000 1.072 104 L CA 1.282 56.090 54.840 -0.054 0.000 0.845 104 L CB 0.505 42.540 42.059 -0.039 0.000 1.138 104 L HN 0.671 nan 8.230 nan 0.000 0.487 105 D N -0.487 119.855 120.400 -0.097 0.000 2.547 105 D HA 0.753 5.393 4.640 -0.000 0.000 0.231 105 D C -1.153 175.077 176.300 -0.117 0.000 1.099 105 D CA 0.096 54.042 54.000 -0.089 0.000 0.901 105 D CB 2.129 42.881 40.800 -0.080 0.000 1.478 105 D HN 0.229 nan 8.370 nan 0.000 0.471 106 A N 0.040 122.804 122.820 -0.094 0.000 2.555 106 A HA 0.755 5.075 4.320 -0.000 0.000 0.297 106 A C -0.772 176.773 177.584 -0.065 0.000 1.060 106 A CA -0.454 51.530 52.037 -0.088 0.000 0.710 106 A CB 1.896 20.840 19.000 -0.093 0.000 1.282 106 A HN 0.607 nan 8.150 nan 0.000 0.399 107 G N 0.553 109.318 108.800 -0.059 0.000 2.719 107 G HA2 0.623 4.583 3.960 -0.000 0.000 0.298 107 G HA3 0.623 4.583 3.960 -0.000 0.000 0.298 107 G C -1.288 173.569 174.900 -0.072 0.000 1.411 107 G CA -0.481 44.583 45.100 -0.061 0.000 0.991 107 G HN 0.747 nan 8.290 nan 0.000 0.509 108 I N 1.148 121.663 120.570 -0.091 0.000 2.433 108 I HA 0.666 4.836 4.170 -0.000 0.000 0.292 108 I C 0.217 176.138 176.117 -0.327 0.000 1.001 108 I CA -0.882 60.291 61.300 -0.211 0.000 1.119 108 I CB 2.127 40.033 38.000 -0.157 0.000 1.289 108 I HN 0.621 nan 8.210 nan 0.000 0.438 109 A N 6.218 128.771 122.820 -0.445 0.000 2.414 109 A HA 0.862 5.182 4.320 -0.000 0.000 0.306 109 A C -1.330 175.943 177.584 -0.519 0.000 1.054 109 A CA -0.365 51.510 52.037 -0.269 0.000 0.724 109 A CB 0.953 19.988 19.000 0.059 0.000 1.267 109 A HN 0.519 nan 8.150 nan 0.000 0.418 110 F N 1.549 121.403 119.950 -0.160 0.000 2.469 110 F HA 0.660 5.187 4.527 -0.000 0.000 0.332 110 F C -0.098 175.557 175.800 -0.241 0.000 1.103 110 F CA -0.255 57.520 58.000 -0.375 0.000 0.979 110 F CB 1.654 40.086 39.000 -0.946 0.000 1.137 110 F HN 0.651 nan 8.300 nan 0.000 0.463 111 Y N -0.244 120.105 120.300 0.083 0.000 2.597 111 Y HA 0.947 5.497 4.550 -0.000 0.000 0.340 111 Y C -0.279 175.885 175.900 0.441 0.000 1.097 111 Y CA -1.372 56.865 58.100 0.228 0.000 1.037 111 Y CB 0.792 39.366 38.460 0.190 0.000 1.305 111 Y HN 0.707 nan 8.280 nan 0.000 0.463 112 R N 0.682 121.547 120.500 0.608 0.000 2.956 112 R HA 1.034 5.374 4.340 -0.000 0.000 0.106 112 R C -0.489 176.032 176.300 0.367 0.000 0.710 112 R CA 0.105 56.465 56.100 0.432 0.000 0.468 112 R CB -0.573 29.886 30.300 0.265 0.000 0.593 112 R HN 1.646 nan 8.270 nan 0.000 0.339 124 Q N 0.626 120.202 119.800 -0.373 0.000 2.325 124 Q HA 0.760 5.100 4.340 -0.000 0.000 0.270 124 Q C -1.473 174.216 176.000 -0.517 0.000 1.020 124 Q CA -0.358 55.316 55.803 -0.215 0.000 0.785 124 Q CB 0.763 29.488 28.738 -0.022 0.000 1.259 124 Q HN 0.480 nan 8.270 nan 0.000 0.452 125 F N 1.853 121.636 119.950 -0.277 0.000 2.538 125 F HA 0.763 5.290 4.527 -0.000 0.000 0.325 125 F C -0.403 175.087 175.800 -0.517 0.000 1.066 125 F CA -1.022 56.655 58.000 -0.539 0.000 0.946 125 F CB 1.885 40.174 39.000 -1.186 0.000 1.199 125 F HN 0.220 nan 8.300 nan 0.000 0.473 126 V N 1.958 121.716 119.914 -0.259 0.000 2.604 126 V HA 0.586 4.706 4.120 -0.000 0.000 0.305 126 V C -0.699 175.230 176.094 -0.275 0.000 1.043 126 V CA -0.993 61.037 62.300 -0.450 0.000 0.888 126 V CB 1.955 33.358 31.823 -0.700 0.000 0.995 126 V HN 0.733 nan 8.190 nan 0.000 0.429 127 R N 2.016 122.359 120.500 -0.262 0.000 2.468 127 R HA 0.540 4.880 4.340 -0.000 0.000 0.302 127 R C -1.009 175.184 176.300 -0.178 0.000 1.041 127 R CA -0.230 55.794 56.100 -0.126 0.000 0.899 127 R CB 1.582 31.892 30.300 0.016 0.000 1.167 127 R HN 0.821 nan 8.270 nan 0.000 0.483 128 T N 2.747 117.225 114.554 -0.126 0.000 2.799 128 T HA 0.323 4.673 4.350 -0.000 0.000 0.286 128 T C -0.410 174.252 174.700 -0.063 0.000 0.973 128 T CA -0.093 61.986 62.100 -0.036 0.000 1.035 128 T CB 1.619 70.598 68.868 0.185 0.000 0.932 128 T HN 0.393 nan 8.240 nan 0.000 0.469 129 T N 4.605 119.132 114.554 -0.046 0.000 2.812 129 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 129 T C -0.494 174.173 174.700 -0.056 0.000 0.990 129 T CA -0.661 61.402 62.100 -0.061 0.000 0.960 129 T CB 0.613 69.425 68.868 -0.093 0.000 0.948 129 T HN 0.318 nan 8.240 nan 0.000 0.438 130 I N 2.436 122.963 120.570 -0.071 0.000 2.509 130 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 130 I C 0.037 175.946 176.117 -0.346 0.000 1.020 130 I CA -0.775 60.392 61.300 -0.222 0.000 1.088 130 I CB 1.869 39.725 38.000 -0.238 0.000 1.267 130 I HN 0.512 nan 8.210 nan 0.000 0.430 131 S N 5.340 120.791 115.700 -0.415 0.000 2.605 131 S HA 0.633 5.103 4.470 -0.000 0.000 0.308 131 S C -0.656 173.724 174.600 -0.366 0.000 1.113 131 S CA -0.496 57.531 58.200 -0.288 0.000 1.049 131 S CB 1.086 64.208 63.200 -0.130 0.000 1.001 131 S HN 0.316 nan 8.310 nan 0.000 0.480 132 Y N 0.923 121.225 120.300 0.004 0.000 2.418 132 Y HA 0.451 5.001 4.550 -0.000 0.000 0.327 132 Y C 1.940 177.841 175.900 0.001 0.000 1.309 132 Y CA -0.061 58.041 58.100 0.004 0.000 1.423 132 Y CB -0.076 38.388 38.460 0.006 0.000 1.423 132 Y HN 0.726 nan 8.280 nan 0.000 0.532 133 G N 0.304 109.217 108.800 0.188 0.000 2.681 133 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 133 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 133 G C 0.004 174.946 174.900 0.070 0.000 1.210 133 G CA 1.186 46.344 45.100 0.097 0.000 0.783 133 G HN 0.761 nan 8.290 nan 0.000 0.609 134 D N 0.938 121.380 120.400 0.071 0.000 2.401 134 D HA -0.006 4.634 4.640 -0.000 0.000 0.254 134 D C 0.224 176.556 176.300 0.053 0.000 1.192 134 D CA -0.532 53.496 54.000 0.047 0.000 0.885 134 D CB 0.460 41.282 40.800 0.037 0.000 1.147 134 D HN 0.068 nan 8.370 nan 0.000 0.478 135 N N 2.477 121.196 118.700 0.033 0.000 2.938 135 N HA 0.006 4.745 4.740 -0.000 0.000 0.286 135 N C 0.171 175.697 175.510 0.026 0.000 1.316 135 N CA 0.142 53.208 53.050 0.026 0.000 1.063 135 N CB -0.440 38.053 38.487 0.010 0.000 1.388 135 N HN 0.543 nan 8.380 nan 0.000 0.545 136 L N -2.107 119.142 121.223 0.043 0.000 2.678 136 L HA 0.214 4.554 4.340 -0.000 0.000 0.211 136 L C 0.499 177.404 176.870 0.058 0.000 1.043 136 L CA 0.086 54.948 54.840 0.037 0.000 0.881 136 L CB -0.213 41.861 42.059 0.025 0.000 1.361 136 L HN -0.034 nan 8.230 nan 0.000 0.484 137 T N 1.220 115.832 114.554 0.097 0.000 2.910 137 T HA 0.478 4.828 4.350 -0.000 0.000 0.293 137 T C -0.038 174.831 174.700 0.281 0.000 1.015 137 T CA -0.175 62.011 62.100 0.143 0.000 1.094 137 T CB 1.286 70.207 68.868 0.088 0.000 0.968 137 T HN 0.378 nan 8.240 nan 0.000 0.521 138 S N 0.908 116.770 115.700 0.270 0.000 2.578 138 S HA 0.643 5.113 4.470 -0.000 0.000 0.272 138 S C -1.229 173.513 174.600 0.237 0.000 1.145 138 S CA -1.001 57.354 58.200 0.258 0.000 0.835 138 S CB 1.698 64.945 63.200 0.078 0.000 1.104 138 S HN 0.559 nan 8.310 nan 0.000 0.458 139 T N 1.434 116.126 114.554 0.230 0.000 2.886 139 T HA 0.650 5.000 4.350 -0.000 0.000 0.292 139 T C -1.179 173.548 174.700 0.045 0.000 1.012 139 T CA -0.620 61.583 62.100 0.171 0.000 0.982 139 T CB 1.609 70.666 68.868 0.316 0.000 1.018 139 T HN 0.774 nan 8.240 nan 0.000 0.451 140 V N 4.018 123.910 119.914 -0.036 0.000 2.325 140 V HA 0.313 4.433 4.120 -0.000 0.000 0.280 140 V C -0.041 175.934 176.094 -0.198 0.000 1.016 140 V CA -0.829 61.403 62.300 -0.114 0.000 0.818 140 V CB 0.626 32.390 31.823 -0.099 0.000 1.019 140 V HN 0.866 nan 8.190 nan 0.000 0.434 141 H N 4.691 123.442 119.070 -0.532 0.000 2.488 141 H HA 0.636 5.192 4.556 -0.000 0.000 0.347 141 H C -0.712 174.403 175.328 -0.354 0.000 1.174 141 H CA -0.633 55.006 56.048 -0.681 0.000 1.307 141 H CB 1.744 30.505 29.762 -1.669 0.000 1.517 141 H HN 0.501 nan 8.280 nan 0.000 0.554 142 K N 2.170 122.078 120.400 -0.820 0.000 2.588 142 K HA 0.258 4.578 4.320 -0.000 0.000 0.250 142 K C -1.602 174.751 176.600 -0.411 0.000 0.972 142 K CA -0.330 55.718 56.287 -0.398 0.000 0.821 142 K CB 1.840 34.223 32.500 -0.194 0.000 1.249 142 K HN 0.540 nan 8.250 nan 0.000 0.442 143 S N 1.668 117.252 115.700 -0.194 0.000 2.794 143 S HA 0.604 5.074 4.470 -0.000 0.000 0.299 143 S C -1.319 173.261 174.600 -0.033 0.000 1.179 143 S CA -0.597 57.566 58.200 -0.061 0.000 0.838 143 S CB 1.416 64.642 63.200 0.044 0.000 1.206 143 S HN 0.209 nan 8.310 nan 0.000 0.523 144 V N 2.143 122.016 119.914 -0.069 0.000 2.481 144 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 144 V C -0.346 175.713 176.094 -0.059 0.000 1.042 144 V CA -0.565 61.604 62.300 -0.217 0.000 0.928 144 V CB 1.489 33.172 31.823 -0.233 0.000 0.986 144 V HN 0.622 nan 8.190 nan 0.000 0.462 145 V N 4.985 124.864 119.914 -0.058 0.000 2.322 145 V HA 0.256 4.376 4.120 -0.000 0.000 0.258 145 V C 0.318 176.458 176.094 0.077 0.000 1.074 145 V CA -0.148 62.232 62.300 0.134 0.000 0.909 145 V CB 0.572 32.534 31.823 0.231 0.000 1.090 145 V HN 1.090 nan 8.190 nan 0.000 0.486 146 D N 3.048 123.502 120.400 0.089 0.000 2.650 146 D HA 0.063 4.703 4.640 -0.000 0.000 0.265 146 D C 0.444 176.779 176.300 0.057 0.000 1.339 146 D CA -0.315 53.712 54.000 0.045 0.000 0.816 146 D CB 0.613 41.422 40.800 0.015 0.000 1.091 146 D HN 0.368 nan 8.370 nan 0.000 0.483 147 Q N 1.071 120.920 119.800 0.081 0.000 2.241 147 Q HA 0.116 4.456 4.340 -0.000 0.000 0.296 147 Q C 1.381 177.404 176.000 0.037 0.000 0.889 147 Q CA -0.092 55.744 55.803 0.056 0.000 1.089 147 Q CB 0.980 29.751 28.738 0.054 0.000 1.195 147 Q HN 0.579 nan 8.270 nan 0.000 0.451 148 K N -0.873 119.543 120.400 0.028 0.000 2.211 148 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 148 K C 1.562 178.160 176.600 -0.004 0.000 1.047 148 K CA 1.635 57.923 56.287 0.003 0.000 0.935 148 K CB -0.351 32.144 32.500 -0.009 0.000 0.728 148 K HN 0.181 nan 8.250 nan 0.000 0.452 149 G N 1.672 110.475 108.800 0.006 0.000 2.498 149 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.219 149 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.219 149 G C 0.651 175.565 174.900 0.024 0.000 1.119 149 G CA 0.277 45.381 45.100 0.007 0.000 0.766 149 G HN 0.247 nan 8.290 nan 0.000 0.552 150 I N 1.073 121.663 120.570 0.033 0.000 2.331 150 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 150 I C -0.253 175.887 176.117 0.038 0.000 0.998 150 I CA -0.475 60.869 61.300 0.073 0.000 1.267 150 I CB 1.644 39.678 38.000 0.056 0.000 1.386 150 I HN -0.129 nan 8.210 nan 0.000 0.476 151 L N 7.316 128.605 121.223 0.110 0.000 2.322 151 L HA 0.573 4.913 4.340 -0.000 0.000 0.269 151 L C -2.449 174.380 176.870 -0.070 0.000 1.012 151 L CA -2.087 52.769 54.840 0.027 0.000 0.815 151 L CB 1.807 43.908 42.059 0.071 0.000 1.295 151 L HN 0.287 nan 8.230 nan 0.000 0.438 152 P HA 0.161 nan 4.420 nan 0.000 0.282 152 P C -0.557 176.623 177.300 -0.199 0.000 1.262 152 P CA -0.024 62.805 63.100 -0.451 0.000 0.773 152 P CB 0.329 31.581 31.700 -0.748 0.000 0.879 153 F N -0.440 119.464 119.950 -0.076 0.000 2.925 153 F HA 0.282 4.809 4.527 -0.000 0.000 0.355 153 F C 1.710 177.427 175.800 -0.139 0.000 1.073 153 F CA -0.002 57.923 58.000 -0.126 0.000 1.127 153 F CB -0.862 38.033 39.000 -0.175 0.000 1.123 153 F HN 0.229 nan 8.300 nan 0.000 0.551 154 H N 1.259 120.236 119.070 -0.155 0.000 2.352 154 H HA -0.084 4.471 4.556 -0.000 0.000 0.299 154 H C 0.406 175.734 175.328 -0.000 0.000 1.097 154 H CA 2.007 58.025 56.048 -0.051 0.000 1.311 154 H CB 0.032 29.713 29.762 -0.136 0.000 1.377 154 H HN 0.293 nan 8.280 nan 0.000 0.504 155 D N 0.318 120.784 120.400 0.110 0.000 2.339 155 D HA 0.082 4.722 4.640 -0.000 0.000 0.217 155 D C 0.809 177.143 176.300 0.057 0.000 1.050 155 D CA 0.237 54.289 54.000 0.086 0.000 0.856 155 D CB 0.548 41.403 40.800 0.091 0.000 0.922 155 D HN 0.294 nan 8.370 nan 0.000 0.518 159 A N 2.553 125.429 122.820 0.093 0.000 3.699 159 A HA 0.898 5.218 4.320 -0.000 0.000 0.167 159 A C 1.343 178.929 177.584 0.004 0.000 1.780 159 A CA 0.912 52.992 52.037 0.073 0.000 1.483 159 A CB -1.053 17.984 19.000 0.061 0.000 1.720 159 A HN 1.143 nan 8.150 nan 0.000 0.671 160 G N -1.173 107.603 108.800 -0.041 0.000 2.684 160 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.358 160 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.358 160 G C 2.041 176.914 174.900 -0.045 0.000 1.164 160 G CA 2.730 47.800 45.100 -0.051 0.000 0.935 160 G HN 2.468 nan 8.290 nan 0.000 0.574 161 G N -0.644 108.136 108.800 -0.035 0.000 3.089 161 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.369 161 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.369 161 G C 1.135 175.990 174.900 -0.075 0.000 1.391 161 G CA 2.394 47.466 45.100 -0.046 0.000 1.324 161 G HN 1.659 nan 8.290 nan 0.000 0.748 162 R N -0.763 119.695 120.500 -0.070 0.000 2.371 162 R HA 0.166 4.506 4.340 -0.000 0.000 0.261 162 R C 0.125 176.462 176.300 0.062 0.000 0.768 162 R CA 0.433 56.491 56.100 -0.071 0.000 0.992 162 R CB 0.197 30.269 30.300 -0.379 0.000 1.687 162 R HN 0.418 nan 8.270 nan 0.000 0.463 163 T N 2.650 117.208 114.554 0.006 0.000 2.772 163 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 163 T C 0.483 175.194 174.700 0.018 0.000 1.025 163 T CA 1.128 63.231 62.100 0.004 0.000 1.139 163 T CB 0.409 69.243 68.868 -0.057 0.000 1.053 163 T HN 0.022 nan 8.240 nan 0.000 0.483 164 T N 6.467 121.048 114.554 0.046 0.000 2.769 164 T HA 0.292 4.642 4.350 -0.000 0.000 0.293 164 T C 0.654 175.438 174.700 0.141 0.000 0.931 164 T CA -0.048 62.076 62.100 0.039 0.000 1.139 164 T CB 0.068 68.919 68.868 -0.028 0.000 0.881 164 T HN 0.428 nan 8.240 nan 0.000 0.532 165 R N 1.945 122.480 120.500 0.057 0.000 2.867 165 R HA 0.849 5.189 4.340 -0.000 0.000 0.268 165 R C -1.118 175.267 176.300 0.142 0.000 1.014 165 R CA -1.000 55.166 56.100 0.110 0.000 0.946 165 R CB 1.640 31.809 30.300 -0.217 0.000 1.208 165 R HN 0.397 nan 8.270 nan 0.000 0.477 169 C N -0.878 118.444 119.300 0.037 0.000 2.480 169 C HA 0.734 5.194 4.460 -0.000 0.000 0.358 169 C C 1.926 176.931 174.990 0.024 0.000 1.309 169 C CA 0.321 59.354 59.018 0.025 0.000 2.465 169 C CB 0.509 28.265 27.740 0.026 0.000 2.379 169 C HN 1.113 nan 8.230 nan 0.000 0.642 170 G N 0.795 109.606 108.800 0.019 0.000 2.491 170 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 170 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 170 G C 1.708 176.634 174.900 0.043 0.000 1.180 170 G CA 2.325 47.441 45.100 0.026 0.000 0.774 170 G HN 1.330 nan 8.290 nan 0.000 0.562 171 K N 0.023 120.446 120.400 0.039 0.000 1.987 171 K HA -0.160 4.160 4.320 -0.000 0.000 0.216 171 K C 2.564 179.210 176.600 0.077 0.000 1.051 171 K CA 2.479 58.796 56.287 0.050 0.000 0.942 171 K CB -1.798 30.709 32.500 0.012 0.000 0.722 171 K HN 0.358 nan 8.250 nan 0.000 0.444 172 T N -0.140 114.442 114.554 0.046 0.000 2.759 172 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 172 T C 2.211 176.974 174.700 0.105 0.000 1.042 172 T CA 1.288 63.425 62.100 0.062 0.000 1.140 172 T CB -0.676 68.220 68.868 0.046 0.000 0.864 172 T HN 0.705 nan 8.240 nan 0.000 0.455 173 G N 1.094 109.940 108.800 0.076 0.000 2.418 173 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 173 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 173 G C 1.807 176.748 174.900 0.067 0.000 1.158 173 G CA 0.843 45.977 45.100 0.056 0.000 0.771 173 G HN 0.599 nan 8.290 nan 0.000 0.545 174 A N -0.030 122.846 122.820 0.093 0.000 1.929 174 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 174 A C 2.151 179.804 177.584 0.116 0.000 1.176 174 A CA 1.179 53.270 52.037 0.089 0.000 0.628 174 A CB -0.463 18.590 19.000 0.089 0.000 0.816 174 A HN 0.318 nan 8.150 nan 0.000 0.444 175 F N 0.028 119.986 119.950 0.014 0.000 2.134 175 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 175 F C 1.933 177.755 175.800 0.036 0.000 1.097 175 F CA 1.662 59.679 58.000 0.027 0.000 1.264 175 F CB -0.115 38.891 39.000 0.011 0.000 1.001 175 F HN 0.249 nan 8.300 nan 0.000 0.479 176 L N 0.068 121.390 121.223 0.164 0.000 2.046 176 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 176 L C 2.116 178.998 176.870 0.019 0.000 1.077 176 L CA 1.714 56.561 54.840 0.011 0.000 0.747 176 L CB -1.044 40.931 42.059 -0.140 0.000 0.896 176 L HN 0.288 nan 8.230 nan 0.000 0.432 177 L N -0.468 120.759 121.223 0.007 0.000 2.093 177 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 177 L C 2.823 179.690 176.870 -0.005 0.000 1.085 177 L CA 1.816 56.655 54.840 -0.001 0.000 0.755 177 L CB -0.524 41.537 42.059 0.003 0.000 0.904 177 L HN 0.407 nan 8.230 nan 0.000 0.435 178 K N -0.736 119.648 120.400 -0.028 0.000 2.057 178 K HA -0.295 4.025 4.320 -0.000 0.000 0.206 178 K C 1.586 178.147 176.600 -0.064 0.000 1.050 178 K CA 1.550 57.791 56.287 -0.078 0.000 0.935 178 K CB -1.676 30.730 32.500 -0.156 0.000 0.715 178 K HN 0.617 nan 8.250 nan 0.000 0.439 179 W N 0.905 122.065 121.300 -0.233 0.000 2.355 179 W HA -0.083 4.577 4.660 -0.000 0.000 0.309 179 W C 1.761 178.211 176.519 -0.115 0.000 1.206 179 W CA 1.680 58.914 57.345 -0.184 0.000 1.284 179 W CB -0.112 29.253 29.460 -0.158 0.000 1.145 179 W HN 0.199 nan 8.180 nan 0.000 0.502 180 L N 0.349 121.653 121.223 0.134 0.000 2.012 180 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 180 L C 2.761 179.542 176.870 -0.147 0.000 1.073 180 L CA 1.754 56.586 54.840 -0.013 0.000 0.748 180 L CB -0.883 41.216 42.059 0.067 0.000 0.891 180 L HN -0.041 nan 8.230 nan 0.000 0.431 181 R N 0.234 120.670 120.500 -0.106 0.000 2.080 181 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 181 R C 2.030 178.235 176.300 -0.159 0.000 1.137 181 R CA 1.777 57.810 56.100 -0.110 0.000 0.943 181 R CB -0.487 29.765 30.300 -0.079 0.000 0.846 181 R HN 0.554 nan 8.270 nan 0.000 0.431 182 Q N 0.501 120.179 119.800 -0.203 0.000 2.547 182 Q HA -0.082 4.258 4.340 -0.000 0.000 0.217 182 Q C 0.750 176.575 176.000 -0.291 0.000 0.978 182 Q CA 0.676 56.347 55.803 -0.220 0.000 0.962 182 Q CB 0.316 28.934 28.738 -0.199 0.000 0.990 182 Q HN 0.297 nan 8.270 nan 0.000 0.538 183 Q N 0.549 120.148 119.800 -0.336 0.000 2.353 183 Q HA 0.153 4.493 4.340 -0.000 0.000 0.240 183 Q C 0.042 175.921 176.000 -0.203 0.000 0.868 183 Q CA 0.203 55.797 55.803 -0.349 0.000 0.944 183 Q CB 0.559 28.977 28.738 -0.533 0.000 1.104 183 Q HN 0.342 nan 8.270 nan 0.000 0.531 184 K N 2.382 122.687 120.400 -0.158 0.000 2.485 184 K HA 0.052 4.372 4.320 -0.000 0.000 0.277 184 K C 0.190 176.742 176.600 -0.080 0.000 0.990 184 K CA 0.432 56.660 56.287 -0.098 0.000 0.994 184 K CB 0.578 33.031 32.500 -0.078 0.000 0.906 184 K HN 0.119 nan 8.250 nan 0.000 0.488 185 T N 0.297 114.816 114.554 -0.058 0.000 2.819 185 T HA 0.244 4.594 4.350 -0.000 0.000 0.271 185 T C 0.869 175.547 174.700 -0.036 0.000 0.986 185 T CA -0.721 61.352 62.100 -0.046 0.000 0.989 185 T CB 0.906 69.752 68.868 -0.037 0.000 1.396 185 T HN 0.506 nan 8.240 nan 0.000 0.597 186 K N 0.264 120.647 120.400 -0.028 0.000 2.116 186 K HA 0.188 4.508 4.320 -0.000 0.000 0.203 186 K C 0.726 177.315 176.600 -0.018 0.000 1.052 186 K CA 0.840 57.113 56.287 -0.023 0.000 0.952 186 K CB -0.396 32.092 32.500 -0.020 0.000 0.729 186 K HN 0.639 nan 8.250 nan 0.000 0.446 187 E N 1.162 121.352 120.200 -0.016 0.000 2.283 187 E HA 0.106 4.456 4.350 -0.000 0.000 0.278 187 E C -1.150 175.444 176.600 -0.011 0.000 1.027 187 E CA -0.370 56.024 56.400 -0.011 0.000 0.843 187 E CB 0.938 30.633 29.700 -0.008 0.000 1.062 187 E HN 0.128 nan 8.360 nan 0.000 0.401 188 D N 2.593 122.990 120.400 -0.006 0.000 2.414 188 D HA 0.042 4.682 4.640 -0.000 0.000 0.242 188 D C -0.601 175.701 176.300 0.003 0.000 1.129 188 D CA 0.460 54.458 54.000 -0.002 0.000 0.885 188 D CB 0.556 41.357 40.800 0.003 0.000 1.198 188 D HN 0.356 nan 8.370 nan 0.000 0.437 189 Q N 0.482 120.286 119.800 0.007 0.000 2.418 189 Q HA 0.559 4.899 4.340 -0.000 0.000 0.276 189 Q C -0.596 175.424 176.000 0.032 0.000 1.081 189 Q CA -1.087 54.725 55.803 0.016 0.000 0.864 189 Q CB 1.714 30.458 28.738 0.010 0.000 1.384 189 Q HN 0.556 nan 8.270 nan 0.000 0.467 190 T N -2.218 112.363 114.554 0.044 0.000 2.792 190 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 190 T C -0.463 174.290 174.700 0.089 0.000 0.990 190 T CA -0.654 61.482 62.100 0.061 0.000 0.960 190 T CB 0.793 69.692 68.868 0.052 0.000 0.939 190 T HN 0.263 nan 8.240 nan 0.000 0.439 191 V N 4.408 124.394 119.914 0.120 0.000 2.509 191 V HA 0.560 4.680 4.120 -0.000 0.000 0.284 191 V C 1.036 177.228 176.094 0.163 0.000 1.047 191 V CA -0.723 61.685 62.300 0.179 0.000 0.952 191 V CB 1.320 33.298 31.823 0.257 0.000 0.988 191 V HN 1.136 nan 8.190 nan 0.000 0.469 192 T N 2.163 116.811 114.554 0.155 0.000 2.749 192 T HA 0.675 5.025 4.350 -0.000 0.000 0.287 192 T C -0.677 174.074 174.700 0.086 0.000 0.970 192 T CA -0.601 61.565 62.100 0.110 0.000 0.980 192 T CB 1.183 70.100 68.868 0.082 0.000 0.924 192 T HN 0.314 nan 8.240 nan 0.000 0.456 193 V N 4.325 124.275 119.914 0.060 0.000 2.409 193 V HA 0.701 4.821 4.120 -0.000 0.000 0.291 193 V C 0.260 176.352 176.094 -0.003 0.000 1.020 193 V CA -0.723 61.527 62.300 -0.085 0.000 0.848 193 V CB 1.219 33.040 31.823 -0.002 0.000 0.990 193 V HN 1.202 nan 8.190 nan 0.000 0.430 194 S N 4.035 119.651 115.700 -0.141 0.000 2.599 194 S HA 0.888 5.358 4.470 -0.000 0.000 0.294 194 S C -1.060 173.375 174.600 -0.274 0.000 1.094 194 S CA -0.790 57.313 58.200 -0.162 0.000 0.931 194 S CB 2.243 65.379 63.200 -0.106 0.000 1.093 194 S HN 0.385 nan 8.310 nan 0.000 0.488 195 V N 1.673 121.365 119.914 -0.370 0.000 2.531 195 V HA 0.682 4.802 4.120 -0.000 0.000 0.301 195 V C -0.246 175.727 176.094 -0.201 0.000 1.034 195 V CA -0.611 61.477 62.300 -0.353 0.000 0.865 195 V CB 1.670 33.074 31.823 -0.699 0.000 0.995 195 V HN 0.996 nan 8.190 nan 0.000 0.424 196 S N 2.589 118.230 115.700 -0.098 0.000 2.438 196 S HA 0.296 4.766 4.470 -0.000 0.000 0.316 196 S C 0.837 175.395 174.600 -0.069 0.000 1.084 196 S CA -0.424 57.723 58.200 -0.087 0.000 1.107 196 S CB 1.304 64.453 63.200 -0.086 0.000 0.981 196 S HN 0.926 nan 8.310 nan 0.000 0.466 197 E N 3.456 123.615 120.200 -0.068 0.000 2.072 197 E HA -0.118 4.231 4.350 -0.000 0.000 0.190 197 E C 1.251 177.800 176.600 -0.085 0.000 0.982 197 E CA 1.593 57.956 56.400 -0.061 0.000 0.803 197 E CB -0.270 29.395 29.700 -0.058 0.000 0.755 197 E HN 0.780 nan 8.360 nan 0.000 0.453 198 T N 1.352 115.859 114.554 -0.078 0.000 2.737 198 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 198 T C 1.535 176.173 174.700 -0.103 0.000 1.040 198 T CA 1.347 63.401 62.100 -0.077 0.000 1.142 198 T CB -0.061 68.770 68.868 -0.062 0.000 0.861 198 T HN 0.215 nan 8.240 nan 0.000 0.456 199 L N 0.496 121.643 121.223 -0.127 0.000 2.857 199 L HA 0.303 4.643 4.340 -0.000 0.000 0.249 199 L C 0.391 177.092 176.870 -0.282 0.000 1.172 199 L CA -0.314 54.428 54.840 -0.164 0.000 0.980 199 L CB -0.056 41.927 42.059 -0.127 0.000 1.299 199 L HN 0.020 nan 8.230 nan 0.000 0.535 200 S N 1.550 117.023 115.700 -0.377 0.000 3.336 200 S HA -0.179 4.291 4.470 -0.000 0.000 0.362 200 S C -0.139 173.853 174.600 -1.014 0.000 0.941 200 S CA 0.706 58.362 58.200 -0.907 0.000 1.297 200 S CB -1.235 61.455 63.200 -0.849 0.000 0.915 200 S HN 0.426 nan 8.310 nan 0.000 0.527 201 I N 0.761 121.071 120.570 -0.432 0.000 2.692 201 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 201 I C -0.720 175.456 176.117 0.099 0.000 1.200 201 I CA -0.839 60.376 61.300 -0.141 0.000 1.036 201 I CB 1.892 39.816 38.000 -0.128 0.000 1.258 201 I HN 0.055 nan 8.210 nan 0.000 0.421 202 V N 5.070 125.093 119.914 0.182 0.000 2.459 202 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 202 V C -0.209 175.874 176.094 -0.017 0.000 1.029 202 V CA -0.367 61.974 62.300 0.068 0.000 0.874 202 V CB 1.800 33.709 31.823 0.143 0.000 0.985 202 V HN 0.725 nan 8.190 nan 0.000 0.438 203 T N 5.055 119.516 114.554 -0.155 0.000 2.841 203 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 203 T C -0.862 173.684 174.700 -0.258 0.000 1.000 203 T CA -0.160 61.875 62.100 -0.108 0.000 0.977 203 T CB 0.970 69.806 68.868 -0.054 0.000 0.979 203 T HN 0.306 nan 8.240 nan 0.000 0.446 204 F N 1.840 121.801 119.950 0.017 0.000 2.426 204 F HA 0.624 5.151 4.527 -0.000 0.000 0.348 204 F C 0.646 176.531 175.800 0.142 0.000 1.124 204 F CA -0.627 57.428 58.000 0.092 0.000 1.008 204 F CB 1.874 40.922 39.000 0.081 0.000 1.139 204 F HN 0.454 nan 8.300 nan 0.000 0.452 205 S N 5.981 121.877 115.700 0.326 0.000 2.571 205 S HA 0.925 5.395 4.470 -0.000 0.000 0.284 205 S C -1.080 173.673 174.600 0.255 0.000 1.128 205 S CA -0.504 57.872 58.200 0.294 0.000 0.970 205 S CB 0.830 64.132 63.200 0.169 0.000 1.039 205 S HN 0.713 nan 8.310 nan 0.000 0.485 206 L N 1.880 123.250 121.223 0.245 0.000 2.828 206 L HA 0.924 5.264 4.340 -0.000 0.000 0.264 206 L C 0.881 177.813 176.870 0.104 0.000 1.106 206 L CA -0.514 54.415 54.840 0.148 0.000 0.955 206 L CB 0.312 42.445 42.059 0.123 0.000 1.558 206 L HN 0.970 nan 8.230 nan 0.000 0.386 207 G N 0.279 109.112 108.800 0.055 0.000 2.698 207 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.337 207 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.337 207 G C 0.650 175.582 174.900 0.053 0.000 1.286 207 G CA 0.878 45.997 45.100 0.031 0.000 1.000 207 G HN 1.868 nan 8.290 nan 0.000 0.547 208 G N -0.720 108.114 108.800 0.057 0.000 4.379 208 G HA2 0.661 4.621 3.960 -0.000 0.000 0.290 208 G HA3 0.661 4.621 3.960 -0.000 0.000 0.290 208 G C -0.217 174.745 174.900 0.104 0.000 1.065 208 G CA 1.173 46.315 45.100 0.070 0.000 0.833 208 G HN 1.887 nan 8.290 nan 0.000 0.512 209 V N -3.024 116.983 119.914 0.155 0.000 3.007 209 V HA 0.938 5.058 4.120 -0.000 0.000 0.311 209 V C -0.615 175.724 176.094 0.408 0.000 1.120 209 V CA -1.011 61.447 62.300 0.264 0.000 0.980 209 V CB 1.784 33.767 31.823 0.268 0.000 1.033 209 V HN 0.031 nan 8.190 nan 0.000 0.429 210 S N 2.420 118.355 115.700 0.391 0.000 2.549 210 S HA 0.714 5.184 4.470 -0.000 0.000 0.280 210 S C -1.069 173.512 174.600 -0.032 0.000 1.109 210 S CA -0.764 57.582 58.200 0.244 0.000 0.905 210 S CB 1.883 65.160 63.200 0.129 0.000 1.081 210 S HN 0.879 nan 8.310 nan 0.000 0.477 211 K N 2.717 122.876 120.400 -0.401 0.000 2.376 211 K HA 0.491 4.811 4.320 -0.000 0.000 0.257 211 K C -1.473 175.011 176.600 -0.193 0.000 0.939 211 K CA -0.635 55.235 56.287 -0.695 0.000 0.809 211 K CB 0.760 32.276 32.500 -1.641 0.000 1.121 211 K HN 0.532 nan 8.250 nan 0.000 0.425 212 I N 5.928 126.429 120.570 -0.115 0.000 2.377 212 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 212 I C 0.156 176.280 176.117 0.013 0.000 0.987 212 I CA -0.907 60.383 61.300 -0.017 0.000 1.185 212 I CB 1.249 39.233 38.000 -0.026 0.000 1.341 212 I HN 0.486 nan 8.210 nan 0.000 0.455 213 I N 5.433 126.053 120.570 0.082 0.000 2.500 213 I HA 0.200 4.370 4.170 -0.000 0.000 0.286 213 I C -0.699 175.495 176.117 0.129 0.000 1.063 213 I CA -0.737 60.630 61.300 0.111 0.000 1.062 213 I CB 2.094 40.219 38.000 0.208 0.000 1.223 213 I HN 0.510 nan 8.210 nan 0.000 0.435 214 D N 6.204 126.634 120.400 0.050 0.000 2.332 214 D HA 0.592 5.231 4.640 -0.000 0.000 0.252 214 D C -0.640 175.702 176.300 0.070 0.000 1.050 214 D CA -0.209 53.765 54.000 -0.043 0.000 0.970 214 D CB 1.826 42.545 40.800 -0.135 0.000 1.141 214 D HN 0.295 nan 8.370 nan 0.000 0.485 215 F N -3.322 116.626 119.950 -0.004 0.000 2.824 215 F HA 0.776 5.303 4.527 -0.000 0.000 0.330 215 F C -0.515 175.282 175.800 -0.005 0.000 1.175 215 F CA -1.521 56.484 58.000 0.008 0.000 0.974 215 F CB 0.543 39.561 39.000 0.029 0.000 1.430 215 F HN 0.422 nan 8.300 nan 0.000 0.507 216 K N 1.177 121.740 120.400 0.272 0.000 2.316 216 K HA 0.651 4.971 4.320 -0.000 0.000 0.267 216 K C -3.194 173.559 176.600 0.254 0.000 1.025 216 K CA -2.060 54.310 56.287 0.138 0.000 0.896 216 K CB -0.007 32.546 32.500 0.088 0.000 1.124 216 K HN 0.562 nan 8.250 nan 0.000 0.451 217 P HA 0.120 nan 4.420 nan 0.000 0.271 217 P C -0.732 176.621 177.300 0.087 0.000 1.220 217 P CA -0.055 63.158 63.100 0.188 0.000 0.768 217 P CB 1.139 32.882 31.700 0.073 0.000 0.848 218 E N 2.134 122.375 120.200 0.068 0.000 2.089 218 E HA 0.161 4.511 4.350 -0.000 0.000 0.284 218 E C 0.612 177.223 176.600 0.020 0.000 1.023 218 E CA -0.130 56.296 56.400 0.043 0.000 0.819 218 E CB 0.183 29.913 29.700 0.049 0.000 1.076 218 E HN 0.276 nan 8.360 nan 0.000 0.396 219 T N 3.862 118.429 114.554 0.022 0.000 2.614 219 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 219 T C 0.192 174.918 174.700 0.043 0.000 1.055 219 T CA 0.786 62.900 62.100 0.024 0.000 1.162 219 T CB -0.046 68.834 68.868 0.020 0.000 0.863 219 T HN 0.311 nan 8.240 nan 0.000 0.414 220 K N 2.829 123.252 120.400 0.038 0.000 2.550 220 K HA 0.059 4.379 4.320 -0.000 0.000 0.280 220 K C -2.417 174.212 176.600 0.048 0.000 0.987 220 K CA -1.197 55.113 56.287 0.038 0.000 1.048 220 K CB -0.413 32.106 32.500 0.031 0.000 0.879 220 K HN 0.279 nan 8.250 nan 0.000 0.491 221 P HA 0.028 nan 4.420 nan 0.000 0.267 221 P C -0.441 176.875 177.300 0.027 0.000 1.209 221 P CA -0.085 63.039 63.100 0.040 0.000 0.763 221 P CB 0.755 32.467 31.700 0.021 0.000 0.816 222 V N 2.903 122.831 119.914 0.024 0.000 2.808 222 V HA 0.545 4.665 4.120 -0.000 0.000 0.308 222 V C -0.791 175.288 176.094 -0.025 0.000 1.099 222 V CA -0.518 61.784 62.300 0.004 0.000 0.920 222 V CB 2.443 34.272 31.823 0.009 0.000 1.014 222 V HN 0.706 nan 8.190 nan 0.000 0.425 223 S N 4.844 120.525 115.700 -0.032 0.000 2.478 223 S HA 0.956 5.426 4.470 -0.000 0.000 0.312 223 S C 0.232 174.784 174.600 -0.079 0.000 1.094 223 S CA 0.173 58.338 58.200 -0.058 0.000 1.081 223 S CB 1.098 64.279 63.200 -0.031 0.000 1.007 223 S HN 2.631 nan 8.310 nan 0.000 0.475 224 G N 2.402 111.100 108.800 -0.170 0.000 2.681 224 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 224 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 224 G C -0.143 174.581 174.900 -0.294 0.000 1.353 224 G CA 0.009 44.970 45.100 -0.232 0.000 0.872 224 G HN 0.817 nan 8.290 nan 0.000 0.557 225 W N 0.459 121.786 121.300 0.045 0.000 2.863 225 W HA 0.299 4.959 4.660 -0.000 0.000 0.258 225 W C 0.763 177.305 176.519 0.038 0.000 1.298 225 W CA 0.329 57.700 57.345 0.042 0.000 1.451 225 W CB 0.267 29.757 29.460 0.050 0.000 1.107 225 W HN 0.402 nan 8.180 nan 0.000 0.641 226 D N 0.067 120.595 120.400 0.213 0.000 2.389 226 D HA 0.309 4.949 4.640 -0.000 0.000 0.247 226 D C 1.294 177.655 176.300 0.102 0.000 1.128 226 D CA 1.401 55.485 54.000 0.141 0.000 0.884 226 D CB 0.838 41.699 40.800 0.101 0.000 1.194 226 D HN 0.186 nan 8.370 nan 0.000 0.441 227 G N 1.107 109.961 108.800 0.090 0.000 2.143 227 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.249 227 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.249 227 G C 0.504 175.454 174.900 0.083 0.000 0.981 227 G CA 0.479 45.621 45.100 0.070 0.000 0.665 227 G HN 0.482 nan 8.290 nan 0.000 0.528 228 L N -0.761 120.535 121.223 0.121 0.000 2.953 228 L HA 0.532 4.872 4.340 -0.000 0.000 0.258 228 L C 0.666 177.629 176.870 0.155 0.000 1.100 228 L CA 1.638 56.565 54.840 0.146 0.000 0.971 228 L CB 0.372 42.551 42.059 0.201 0.000 1.474 228 L HN 0.418 nan 8.230 nan 0.000 0.540 229 K N -0.910 119.581 120.400 0.152 0.000 2.395 229 K HA 0.814 5.134 4.320 -0.000 0.000 0.247 229 K C -0.401 176.241 176.600 0.069 0.000 0.973 229 K CA -0.408 55.942 56.287 0.105 0.000 0.828 229 K CB 1.320 33.877 32.500 0.094 0.000 1.272 229 K HN -0.079 nan 8.250 nan 0.000 0.439 230 G N 1.553 110.378 108.800 0.041 0.000 2.675 230 G HA2 0.278 4.238 3.960 -0.000 0.000 0.297 230 G HA3 0.278 4.238 3.960 -0.000 0.000 0.297 230 G C -0.422 174.494 174.900 0.027 0.000 1.399 230 G CA -0.873 44.245 45.100 0.030 0.000 0.981 230 G HN 0.599 nan 8.290 nan 0.000 0.519 231 K N 1.686 122.108 120.400 0.036 0.000 2.211 231 K HA 0.092 4.412 4.320 -0.000 0.000 0.203 231 K C 1.695 178.308 176.600 0.021 0.000 1.050 231 K CA 0.910 57.215 56.287 0.030 0.000 0.945 231 K CB -0.113 32.410 32.500 0.039 0.000 0.732 231 K HN 0.774 nan 8.250 nan 0.000 0.451 232 K N 0.918 121.329 120.400 0.019 0.000 3.278 232 K HA -0.232 4.088 4.320 -0.000 0.000 0.270 232 K C 0.541 177.148 176.600 0.012 0.000 0.955 232 K CA 1.328 57.622 56.287 0.013 0.000 0.723 232 K CB -2.762 29.741 32.500 0.005 0.000 1.382 232 K HN 0.356 nan 8.250 nan 0.000 0.461 233 S N -3.174 112.535 115.700 0.016 0.000 2.323 233 S HA 0.352 4.822 4.470 -0.000 0.000 0.233 233 S C 0.250 174.858 174.600 0.013 0.000 0.898 233 S CA 0.525 58.731 58.200 0.010 0.000 1.321 233 S CB 0.636 63.841 63.200 0.009 0.000 0.921 233 S HN 1.495 nan 8.310 nan 0.000 0.398 234 V N 2.541 122.471 119.914 0.027 0.000 3.102 234 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 234 V C -2.016 174.118 176.094 0.067 0.000 1.135 234 V CA -0.809 61.516 62.300 0.041 0.000 1.022 234 V CB 2.187 34.033 31.823 0.039 0.000 1.056 234 V HN 0.243 nan 8.190 nan 0.000 0.436 235 D N 2.874 123.333 120.400 0.100 0.000 2.233 235 D HA 0.530 5.170 4.640 -0.000 0.000 0.240 235 D C -0.541 175.880 176.300 0.202 0.000 1.074 235 D CA 0.089 54.173 54.000 0.140 0.000 0.838 235 D CB 1.953 42.852 40.800 0.165 0.000 1.124 235 D HN 0.372 nan 8.370 nan 0.000 0.475 236 V N 0.539 120.544 119.914 0.152 0.000 2.881 236 V HA 0.950 5.070 4.120 -0.000 0.000 0.316 236 V C 0.723 176.843 176.094 0.042 0.000 1.070 236 V CA -0.645 61.747 62.300 0.153 0.000 0.976 236 V CB 2.044 33.943 31.823 0.126 0.000 1.038 236 V HN 0.759 nan 8.190 nan 0.000 0.446 237 G N 0.486 109.290 108.800 0.007 0.000 2.523 237 G HA2 0.567 4.527 3.960 -0.000 0.000 0.291 237 G HA3 0.567 4.527 3.960 -0.000 0.000 0.291 237 G C -2.117 172.741 174.900 -0.070 0.000 1.450 237 G CA -0.451 44.543 45.100 -0.177 0.000 0.790 237 G HN 0.612 nan 8.290 nan 0.000 0.496 238 V N -0.112 119.741 119.914 -0.102 0.000 2.540 238 V HA 0.733 4.852 4.120 -0.000 0.000 0.302 238 V C -0.500 175.523 176.094 -0.120 0.000 1.035 238 V CA -0.698 61.554 62.300 -0.079 0.000 0.873 238 V CB 1.617 33.417 31.823 -0.040 0.000 0.992 238 V HN 0.766 nan 8.190 nan 0.000 0.428 239 V N 4.186 123.988 119.914 -0.186 0.000 2.532 239 V HA 0.357 4.477 4.120 -0.000 0.000 0.294 239 V C -0.163 175.763 176.094 -0.280 0.000 1.036 239 V CA -0.364 61.839 62.300 -0.163 0.000 0.876 239 V CB 1.284 33.083 31.823 -0.041 0.000 1.012 239 V HN 0.976 nan 8.190 nan 0.000 0.432 240 H N 1.352 120.403 119.070 -0.031 0.000 2.639 240 H HA 0.343 4.899 4.556 -0.000 0.000 0.267 240 H C 0.536 175.844 175.328 -0.033 0.000 0.958 240 H CA 0.769 56.801 56.048 -0.025 0.000 1.221 240 H CB 0.990 30.739 29.762 -0.022 0.000 1.446 240 H HN 0.604 nan 8.280 nan 0.000 0.512 241 T N 0.223 114.797 114.554 0.034 0.000 2.894 241 T HA 0.137 4.487 4.350 -0.000 0.000 0.309 241 T C -1.103 173.555 174.700 -0.070 0.000 1.208 241 T CA -0.977 61.118 62.100 -0.009 0.000 1.016 241 T CB 2.392 71.263 68.868 0.005 0.000 1.192 241 T HN -0.021 nan 8.240 nan 0.000 0.491 242 D N 1.481 121.834 120.400 -0.079 0.000 2.378 242 D HA 0.513 5.153 4.640 -0.000 0.000 0.238 242 D C -0.117 176.086 176.300 -0.162 0.000 1.180 242 D CA 0.280 54.204 54.000 -0.127 0.000 0.895 242 D CB 0.608 41.352 40.800 -0.094 0.000 1.192 242 D HN 0.737 nan 8.370 nan 0.000 0.438 243 A N 0.957 123.618 122.820 -0.265 0.000 2.475 243 A HA 0.652 4.972 4.320 -0.000 0.000 0.301 243 A C -1.655 175.799 177.584 -0.217 0.000 1.059 243 A CA -0.598 51.271 52.037 -0.280 0.000 0.710 243 A CB 1.422 20.074 19.000 -0.580 0.000 1.288 243 A HN 0.358 nan 8.150 nan 0.000 0.408 244 L N 0.924 122.119 121.223 -0.046 0.000 2.431 244 L HA 0.860 5.200 4.340 -0.000 0.000 0.266 244 L C -0.683 176.267 176.870 0.134 0.000 0.978 244 L CA 0.169 55.024 54.840 0.024 0.000 0.822 244 L CB 2.227 44.291 42.059 0.007 0.000 1.310 244 L HN 0.669 nan 8.230 nan 0.000 0.409 245 S N 3.621 119.422 115.700 0.169 0.000 2.541 245 S HA 0.688 5.158 4.470 -0.000 0.000 0.271 245 S C -1.116 173.556 174.600 0.121 0.000 1.133 245 S CA -0.820 57.484 58.200 0.173 0.000 0.876 245 S CB 2.216 65.565 63.200 0.249 0.000 1.105 245 S HN 0.549 nan 8.310 nan 0.000 0.470 246 R N 1.795 122.351 120.500 0.092 0.000 2.388 246 R HA 0.630 4.970 4.340 -0.000 0.000 0.314 246 R C -0.751 175.591 176.300 0.070 0.000 0.959 246 R CA -0.552 55.596 56.100 0.079 0.000 0.851 246 R CB 1.429 31.766 30.300 0.061 0.000 1.168 246 R HN 0.511 nan 8.270 nan 0.000 0.472 247 V N -0.859 119.104 119.914 0.082 0.000 3.074 247 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 247 V C 0.144 176.279 176.094 0.068 0.000 1.117 247 V CA -1.014 61.326 62.300 0.067 0.000 1.014 247 V CB 1.995 33.857 31.823 0.065 0.000 1.057 247 V HN 0.620 nan 8.190 nan 0.000 0.438 248 S N 0.979 116.710 115.700 0.051 0.000 2.549 248 S HA 0.201 4.671 4.470 -0.000 0.000 0.283 248 S C 0.743 175.376 174.600 0.054 0.000 1.320 248 S CA -0.058 58.168 58.200 0.045 0.000 1.058 248 S CB 0.583 63.801 63.200 0.030 0.000 0.882 248 S HN 1.063 nan 8.310 nan 0.000 0.498 249 L N 5.341 126.595 121.223 0.051 0.000 2.027 249 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 249 L C 2.215 179.104 176.870 0.030 0.000 1.074 249 L CA 1.958 56.828 54.840 0.051 0.000 0.745 249 L CB -1.078 41.001 42.059 0.033 0.000 0.898 249 L HN 0.901 nan 8.230 nan 0.000 0.433 250 E N -0.675 119.535 120.200 0.017 0.000 2.038 250 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 250 E C 2.096 178.703 176.600 0.012 0.000 1.000 250 E CA 1.661 58.065 56.400 0.007 0.000 0.803 250 E CB -0.248 29.454 29.700 0.002 0.000 0.750 250 E HN 0.511 nan 8.360 nan 0.000 0.448 251 S N 0.969 116.680 115.700 0.020 0.000 2.400 251 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 251 S C 1.883 176.500 174.600 0.027 0.000 1.025 251 S CA 0.765 58.978 58.200 0.022 0.000 0.993 251 S CB -0.172 63.044 63.200 0.026 0.000 0.808 251 S HN 0.135 nan 8.310 nan 0.000 0.478 252 L N 1.845 123.092 121.223 0.040 0.000 2.072 252 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 252 L C 1.835 178.726 176.870 0.034 0.000 1.079 252 L CA 1.480 56.352 54.840 0.052 0.000 0.752 252 L CB -0.632 41.483 42.059 0.095 0.000 0.906 252 L HN 0.167 nan 8.230 nan 0.000 0.436 253 I N 0.256 120.839 120.570 0.023 0.000 2.142 253 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 253 I C 2.732 178.851 176.117 0.005 0.000 1.078 253 I CA 1.494 62.798 61.300 0.007 0.000 1.343 253 I CB -2.010 35.987 38.000 -0.006 0.000 1.046 253 I HN 0.334 nan 8.210 nan 0.000 0.405 254 A N 1.294 124.115 122.820 0.002 0.000 1.873 254 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 254 A C 2.601 180.189 177.584 0.006 0.000 1.193 254 A CA 2.818 54.853 52.037 -0.003 0.000 0.629 254 A CB -1.085 17.912 19.000 -0.006 0.000 0.826 254 A HN 0.462 nan 8.150 nan 0.000 0.447 255 A N -0.636 122.190 122.820 0.011 0.000 1.940 255 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 255 A C 2.129 179.720 177.584 0.011 0.000 1.176 255 A CA 1.649 53.692 52.037 0.010 0.000 0.631 255 A CB -0.602 18.405 19.000 0.011 0.000 0.814 255 A HN 0.508 nan 8.150 nan 0.000 0.446 256 L N -1.167 120.064 121.223 0.014 0.000 2.395 256 L HA 0.001 4.341 4.340 -0.000 0.000 0.218 256 L C 1.766 178.656 176.870 0.034 0.000 1.130 256 L CA 0.308 55.156 54.840 0.014 0.000 0.826 256 L CB -0.305 41.758 42.059 0.006 0.000 0.941 256 L HN 0.444 nan 8.230 nan 0.000 0.451 260 K N 0.953 121.364 120.400 0.017 0.000 2.423 260 K HA 0.715 5.035 4.320 -0.000 0.000 0.234 260 K C -0.719 175.796 176.600 -0.143 0.000 1.051 260 K CA 0.009 56.298 56.287 0.003 0.000 1.021 260 K CB 0.520 33.041 32.500 0.036 0.000 1.474 260 K HN 0.250 nan 8.250 nan 0.000 0.474 261 V N 4.303 124.140 119.914 -0.129 0.000 2.318 261 V HA 0.259 4.379 4.120 -0.000 0.000 0.271 261 V C -2.355 173.716 176.094 -0.039 0.000 1.030 261 V CA -2.361 59.760 62.300 -0.298 0.000 0.844 261 V CB 1.175 32.919 31.823 -0.131 0.000 1.015 261 V HN 0.592 nan 8.190 nan 0.000 0.460 262 P HA 0.034 nan 4.420 nan 0.000 0.253 262 P C 1.034 178.412 177.300 0.131 0.000 1.159 262 P CA 1.624 64.753 63.100 0.048 0.000 0.779 262 P CB 0.083 31.817 31.700 0.055 0.000 0.745 263 G N 1.229 110.063 108.800 0.057 0.000 2.143 263 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 263 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 263 G C 0.273 175.046 174.900 -0.212 0.000 0.991 263 G CA -0.014 45.064 45.100 -0.038 0.000 0.689 263 G HN 0.490 nan 8.290 nan 0.000 0.522 264 W N -1.631 119.511 121.300 -0.264 0.000 4.853 264 W HA 0.603 5.263 4.660 -0.000 0.000 0.186 264 W C 0.488 176.540 176.519 -0.778 0.000 1.039 264 W CA -0.082 56.941 57.345 -0.535 0.000 1.894 264 W CB 0.463 29.598 29.460 -0.542 0.000 0.673 264 W HN 0.070 nan 8.180 nan 0.000 1.004 265 F N -0.048 119.969 119.950 0.112 0.000 2.613 265 F HA 0.629 5.156 4.527 -0.000 0.000 0.314 265 F C 0.049 175.814 175.800 -0.058 0.000 1.075 265 F CA -1.181 56.819 58.000 -0.001 0.000 0.945 265 F CB 1.784 40.773 39.000 -0.017 0.000 1.310 265 F HN -0.533 nan 8.300 nan 0.000 0.467 266 T N 2.462 117.088 114.554 0.121 0.000 2.916 266 T HA 0.577 4.927 4.350 -0.000 0.000 0.298 266 T C -3.028 171.626 174.700 -0.077 0.000 1.031 266 T CA -2.337 59.764 62.100 0.000 0.000 0.993 266 T CB 1.734 70.578 68.868 -0.040 0.000 1.045 266 T HN 0.134 nan 8.240 nan 0.000 0.454 267 P HA 0.441 nan 4.420 nan 0.000 0.268 267 P C -0.598 176.566 177.300 -0.227 0.000 1.205 267 P CA -0.021 63.004 63.100 -0.125 0.000 0.771 267 P CB 0.626 32.293 31.700 -0.056 0.000 0.858 268 G N 2.226 110.842 108.800 -0.306 0.000 2.662 268 G HA2 0.627 4.587 3.960 -0.000 0.000 0.302 268 G HA3 0.627 4.587 3.960 -0.000 0.000 0.302 268 G C -1.619 173.256 174.900 -0.041 0.000 1.389 268 G CA -0.617 44.218 45.100 -0.442 0.000 0.998 268 G HN 0.340 nan 8.290 nan 0.000 0.502 269 L N 1.916 123.219 121.223 0.132 0.000 2.317 269 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 269 L C -0.416 176.465 176.870 0.018 0.000 1.024 269 L CA -0.838 53.975 54.840 -0.045 0.000 0.810 269 L CB 1.927 43.845 42.059 -0.235 0.000 1.240 269 L HN 0.296 nan 8.230 nan 0.000 0.427 270 I N 1.192 121.628 120.570 -0.223 0.000 2.533 270 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 270 I C -1.018 174.883 176.117 -0.360 0.000 1.056 270 I CA -0.449 60.748 61.300 -0.172 0.000 1.057 270 I CB 2.412 40.257 38.000 -0.259 0.000 1.240 270 I HN 0.505 nan 8.210 nan 0.000 0.423 271 W N 5.296 126.496 121.300 -0.168 0.000 2.283 271 W HA 0.365 5.025 4.660 -0.000 0.000 0.317 271 W C 0.241 176.676 176.519 -0.141 0.000 1.042 271 W CA -0.475 56.811 57.345 -0.099 0.000 1.348 271 W CB 0.743 30.170 29.460 -0.055 0.000 1.216 271 W HN 0.428 nan 8.180 nan 0.000 0.404 272 H N 0.671 119.817 119.070 0.126 0.000 2.607 272 H HA -0.053 4.503 4.556 -0.000 0.000 0.367 272 H C 1.415 176.792 175.328 0.081 0.000 1.181 272 H CA 0.402 56.497 56.048 0.078 0.000 1.402 272 H CB 1.458 31.237 29.762 0.029 0.000 1.474 272 H HN 0.281 nan 8.280 nan 0.000 0.596 273 S N 1.501 117.326 115.700 0.210 0.000 2.440 273 S HA -0.166 4.304 4.470 -0.000 0.000 0.240 273 S C 1.163 175.818 174.600 0.092 0.000 1.014 273 S CA 1.116 59.386 58.200 0.117 0.000 0.980 273 S CB -0.004 63.248 63.200 0.087 0.000 0.775 273 S HN 0.504 nan 8.310 nan 0.000 0.499 274 N N 1.050 119.809 118.700 0.099 0.000 2.057 274 N HA 0.080 4.820 4.740 -0.000 0.000 0.212 274 N C 1.034 176.583 175.510 0.065 0.000 1.172 274 N CA 0.657 53.738 53.050 0.051 0.000 0.981 274 N CB -0.240 38.256 38.487 0.015 0.000 1.155 274 N HN 0.307 nan 8.380 nan 0.000 0.446 275 E N -0.571 119.665 120.200 0.059 0.000 2.712 275 E HA 0.286 4.636 4.350 -0.000 0.000 0.221 275 E C -0.314 176.325 176.600 0.066 0.000 0.943 275 E CA -0.088 56.352 56.400 0.066 0.000 1.259 275 E CB 0.841 30.561 29.700 0.034 0.000 1.167 275 E HN 0.341 nan 8.360 nan 0.000 0.569 276 I N 2.396 123.005 120.570 0.065 0.000 2.416 276 I HA 0.091 4.261 4.170 -0.000 0.000 0.288 276 I C -0.022 176.131 176.117 0.060 0.000 1.051 276 I CA -0.654 60.676 61.300 0.051 0.000 1.375 276 I CB 0.585 38.596 38.000 0.018 0.000 1.407 276 I HN -0.103 nan 8.210 nan 0.000 0.516 277 L N 7.781 128.979 121.223 -0.041 0.000 2.265 277 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 277 L C -0.124 176.672 176.870 -0.125 0.000 1.033 277 L CA 0.066 54.766 54.840 -0.233 0.000 0.814 277 L CB 1.024 42.880 42.059 -0.339 0.000 1.203 277 L HN 0.578 nan 8.230 nan 0.000 0.423 278 E N 4.209 124.353 120.200 -0.093 0.000 2.156 278 E HA 0.450 4.800 4.350 -0.000 0.000 0.279 278 E C -1.532 175.047 176.600 -0.035 0.000 0.965 278 E CA -0.739 55.675 56.400 0.025 0.000 0.789 278 E CB 1.466 31.297 29.700 0.218 0.000 1.098 278 E HN 0.526 nan 8.360 nan 0.000 0.397 279 V N 4.801 124.707 119.914 -0.014 0.000 2.370 279 V HA 0.295 4.415 4.120 -0.000 0.000 0.279 279 V C -0.104 175.988 176.094 -0.003 0.000 1.029 279 V CA -0.380 61.905 62.300 -0.026 0.000 0.870 279 V CB 1.275 33.082 31.823 -0.027 0.000 0.984 279 V HN 0.738 nan 8.190 nan 0.000 0.451 280 E N 3.165 123.355 120.200 -0.017 0.000 2.266 280 E HA 0.635 4.985 4.350 -0.000 0.000 0.268 280 E C 0.029 176.526 176.600 -0.172 0.000 0.879 280 E CA -0.770 55.602 56.400 -0.048 0.000 0.762 280 E CB 2.027 31.792 29.700 0.109 0.000 1.199 280 E HN 0.771 nan 8.360 nan 0.000 0.422 281 G N 1.965 110.605 108.800 -0.266 0.000 2.358 281 G HA2 0.368 4.328 3.960 -0.000 0.000 0.273 281 G HA3 0.368 4.328 3.960 -0.000 0.000 0.273 281 G C -0.579 174.262 174.900 -0.099 0.000 1.215 281 G CA -0.330 44.594 45.100 -0.292 0.000 0.910 281 G HN 0.294 nan 8.290 nan 0.000 0.467 282 V N 5.746 125.635 119.914 -0.042 0.000 2.370 282 V HA 0.260 4.380 4.120 -0.000 0.000 0.283 282 V C -1.961 174.212 176.094 0.131 0.000 1.023 282 V CA -1.732 60.490 62.300 -0.130 0.000 0.857 282 V CB 2.032 33.492 31.823 -0.604 0.000 0.985 282 V HN 0.582 nan 8.190 nan 0.000 0.443 283 P HA 0.077 nan 4.420 nan 0.000 0.262 283 P C 0.871 178.129 177.300 -0.070 0.000 1.199 283 P CA 0.263 63.377 63.100 0.023 0.000 0.763 283 P CB 0.407 32.141 31.700 0.056 0.000 0.790 284 T N 0.175 114.634 114.554 -0.157 0.000 3.060 284 T HA 0.343 4.693 4.350 -0.000 0.000 0.249 284 T C 0.854 175.445 174.700 -0.182 0.000 1.079 284 T CA 0.144 62.160 62.100 -0.141 0.000 1.013 284 T CB 0.023 68.815 68.868 -0.127 0.000 0.975 284 T HN 0.430 nan 8.240 nan 0.000 0.518 285 G N -0.213 108.433 108.800 -0.256 0.000 2.866 285 G HA2 0.436 4.396 3.960 -0.000 0.000 0.289 285 G HA3 0.436 4.396 3.960 -0.000 0.000 0.289 285 G C 0.751 175.511 174.900 -0.234 0.000 1.396 285 G CA -0.156 44.781 45.100 -0.273 0.000 0.848 285 G HN 0.340 nan 8.290 nan 0.000 0.515 286 C N -1.303 117.868 119.300 -0.215 0.000 2.551 286 C HA 0.131 4.591 4.460 -0.000 0.000 0.277 286 C C 2.558 177.450 174.990 -0.162 0.000 1.349 286 C CA 1.186 60.118 59.018 -0.144 0.000 1.750 286 C CB -0.893 26.786 27.740 -0.101 0.000 2.058 286 C HN 0.836 nan 8.230 nan 0.000 0.518 287 Q N 2.895 122.525 119.800 -0.283 0.000 2.217 287 Q HA -0.203 4.137 4.340 -0.000 0.000 0.209 287 Q C 1.628 177.521 176.000 -0.177 0.000 0.988 287 Q CA 2.348 57.959 55.803 -0.321 0.000 0.878 287 Q CB -0.804 27.504 28.738 -0.716 0.000 0.909 287 Q HN 0.788 nan 8.270 nan 0.000 0.424 288 S N -0.411 115.179 115.700 -0.183 0.000 2.677 288 S HA 0.341 4.811 4.470 -0.000 0.000 0.246 288 S C 1.331 176.033 174.600 0.171 0.000 1.005 288 S CA -0.280 58.005 58.200 0.142 0.000 1.062 288 S CB 0.549 63.774 63.200 0.043 0.000 0.778 288 S HN 0.480 nan 8.310 nan 0.000 0.461 289 G N 2.247 111.114 108.800 0.111 0.000 2.421 289 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 289 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 289 G C 0.895 175.877 174.900 0.136 0.000 1.171 289 G CA 0.731 45.896 45.100 0.108 0.000 0.775 289 G HN 0.573 nan 8.290 nan 0.000 0.543 290 D N 0.057 120.543 120.400 0.144 0.000 2.324 290 D HA 0.165 4.805 4.640 -0.000 0.000 0.235 290 D C 0.209 176.606 176.300 0.161 0.000 1.095 290 D CA 0.226 54.306 54.000 0.133 0.000 0.871 290 D CB 0.729 41.598 40.800 0.115 0.000 0.906 290 D HN 0.122 nan 8.370 nan 0.000 0.522 291 V N 0.431 120.478 119.914 0.221 0.000 2.656 291 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 291 V C -0.076 176.170 176.094 0.253 0.000 1.051 291 V CA -0.945 61.504 62.300 0.247 0.000 0.893 291 V CB 2.820 34.858 31.823 0.357 0.000 0.999 291 V HN -0.200 nan 8.190 nan 0.000 0.426 292 K N 3.953 124.418 120.400 0.108 0.000 2.443 292 K HA 0.769 5.089 4.320 -0.000 0.000 0.252 292 K C -1.698 174.805 176.600 -0.162 0.000 0.933 292 K CA -0.820 55.469 56.287 0.004 0.000 0.792 292 K CB 2.827 35.352 32.500 0.041 0.000 1.185 292 K HN 0.447 nan 8.250 nan 0.000 0.425 293 L N 1.750 122.755 121.223 -0.363 0.000 2.410 293 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 293 L C -1.138 175.557 176.870 -0.292 0.000 0.983 293 L CA 0.175 54.769 54.840 -0.409 0.000 0.822 293 L CB 1.943 43.577 42.059 -0.708 0.000 1.285 293 L HN 0.885 nan 8.230 nan 0.000 0.409 294 S N 2.825 118.418 115.700 -0.178 0.000 2.636 294 S HA 0.865 5.335 4.470 -0.000 0.000 0.266 294 S C -1.669 172.940 174.600 0.015 0.000 1.147 294 S CA -0.781 57.386 58.200 -0.055 0.000 0.815 294 S CB 1.495 64.728 63.200 0.055 0.000 1.119 294 S HN 0.489 nan 8.310 nan 0.000 0.470 295 V N 1.295 121.248 119.914 0.064 0.000 2.686 295 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 295 V C -0.912 175.246 176.094 0.106 0.000 1.065 295 V CA -0.674 61.683 62.300 0.095 0.000 0.894 295 V CB 1.622 33.470 31.823 0.042 0.000 1.004 295 V HN 0.870 nan 8.190 nan 0.000 0.424 296 L N 5.231 126.531 121.223 0.129 0.000 2.289 296 L HA 0.577 4.917 4.340 -0.000 0.000 0.285 296 L C -0.696 176.200 176.870 0.042 0.000 1.049 296 L CA -0.438 54.446 54.840 0.073 0.000 0.804 296 L CB 1.346 43.432 42.059 0.045 0.000 1.195 296 L HN 0.413 nan 8.230 nan 0.000 0.428 297 L N 4.780 126.012 121.223 0.016 0.000 2.282 297 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 297 L C -0.197 176.674 176.870 0.002 0.000 1.033 297 L CA -0.501 54.345 54.840 0.009 0.000 0.807 297 L CB 1.481 43.539 42.059 -0.000 0.000 1.209 297 L HN 0.449 nan 8.230 nan 0.000 0.423 298 L N 2.601 123.825 121.223 0.002 0.000 2.418 298 L HA 0.298 4.637 4.340 -0.000 0.000 0.265 298 L C 0.736 177.611 176.870 0.008 0.000 1.143 298 L CA -0.394 54.442 54.840 -0.007 0.000 0.809 298 L CB 0.749 42.798 42.059 -0.017 0.000 1.124 298 L HN 0.574 nan 8.230 nan 0.000 0.456 299 E N 1.329 121.533 120.200 0.008 0.000 2.373 299 E HA 0.239 4.589 4.350 -0.000 0.000 0.267 299 E C -0.910 175.700 176.600 0.016 0.000 1.032 299 E CA -0.188 56.225 56.400 0.022 0.000 0.889 299 E CB 1.459 31.174 29.700 0.024 0.000 0.984 299 E HN 0.257 nan 8.360 nan 0.000 0.425 300 V N 0.000 119.929 119.914 0.025 0.000 2.409 300 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 300 V CA 0.000 62.312 62.300 0.020 0.000 1.235 300 V CB 0.000 31.839 31.823 0.026 0.000 1.184 300 V HN 0.000 nan 8.190 nan 0.000 0.556