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 3g23_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTRRIAICA PSTPFTREDS ARVIALAAAE FPDLSLSFHE QCFASEGHFA DATA SEQUENCE GSDALRLSAF LECANDDAFE AVWFVRGGYG ANRIAEDALA RLGRAASAKQ DATA SEQUENCE YLGYSDAGTL LAALYAHRIG RSVHAPXPVD IRRPEGESAV RRTLGWLAGA DATA SEQUENCE REGLEPTLGX XAPAVAFNLX TLAXLCGTRL LPDLSGHVVX IEEVAEHHYA DATA SEQUENCE VDRLLFHVTS CLADAGIAGL RLGRVSDVPE NDRPFGCSVE EXARHWCHRA DATA SEQUENCE GIAFLGTADI GHDVDNRIVP FG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 0 G C 0.000 174.893 174.900 -0.011 0.000 0.946 0 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 R N 0.142 120.630 120.500 -0.021 0.000 2.535 3 R HA 0.619 4.954 4.340 -0.008 0.000 0.274 3 R C -1.353 174.947 176.300 -0.001 0.000 1.090 3 R CA -0.794 55.287 56.100 -0.032 0.000 0.930 3 R CB 1.641 31.906 30.300 -0.058 0.000 1.223 3 R HN 0.770 nan 8.270 nan 0.000 0.441 4 R N 4.248 124.754 120.500 0.011 0.000 2.338 4 R HA 0.462 4.798 4.340 -0.008 0.000 0.317 4 R C -0.722 175.726 176.300 0.247 0.000 0.968 4 R CA -0.753 55.411 56.100 0.105 0.000 0.849 4 R CB 1.431 31.719 30.300 -0.021 0.000 1.128 4 R HN 0.376 nan 8.270 nan 0.000 0.448 5 I N 2.010 122.725 120.570 0.241 0.000 2.406 5 I HA 0.348 4.513 4.170 -0.008 0.000 0.290 5 I C 0.021 176.091 176.117 -0.077 0.000 0.999 5 I CA -0.412 60.947 61.300 0.097 0.000 1.124 5 I CB 2.055 40.049 38.000 -0.010 0.000 1.289 5 I HN 0.606 nan 8.210 nan 0.000 0.441 6 A N 7.195 129.752 122.820 -0.438 0.000 2.309 6 A HA 0.855 5.171 4.320 -0.008 0.000 0.298 6 A C -0.520 176.827 177.584 -0.395 0.000 1.165 6 A CA -0.243 51.319 52.037 -0.791 0.000 0.821 6 A CB 0.197 18.444 19.000 -1.255 0.000 1.102 6 A HN 0.614 nan 8.150 nan 0.000 0.500 7 I N 2.050 122.391 120.570 -0.383 0.000 2.465 7 I HA 0.515 4.680 4.170 -0.008 0.000 0.291 7 I C 0.085 176.085 176.117 -0.195 0.000 1.014 7 I CA -0.163 60.921 61.300 -0.361 0.000 1.093 7 I CB 1.831 39.365 38.000 -0.777 0.000 1.267 7 I HN 0.896 nan 8.210 nan 0.000 0.431 8 C N 3.000 122.235 119.300 -0.108 0.000 3.236 8 C HA 0.973 5.428 4.460 -0.008 0.000 0.312 8 C C -0.382 174.595 174.990 -0.023 0.000 1.374 8 C CA -0.825 58.168 59.018 -0.041 0.000 1.455 8 C CB 1.471 29.221 27.740 0.017 0.000 1.834 8 C HN 0.925 nan 8.230 nan 0.000 0.460 9 A N 2.005 124.791 122.820 -0.057 0.000 2.644 9 A HA 0.686 5.002 4.320 -0.008 0.000 0.343 9 A C -1.530 176.007 177.584 -0.078 0.000 1.324 9 A CA -1.110 50.880 52.037 -0.078 0.000 0.846 9 A CB 0.091 19.034 19.000 -0.096 0.000 1.128 9 A HN 0.808 nan 8.150 nan 0.000 0.484 10 P HA -0.125 nan 4.420 nan 0.000 0.226 10 P C 0.955 178.157 177.300 -0.163 0.000 1.153 10 P CA 1.840 64.812 63.100 -0.213 0.000 0.777 10 P CB 0.437 31.850 31.700 -0.479 0.000 0.794 11 S N -1.674 113.954 115.700 -0.119 0.000 3.884 11 S HA 0.154 4.619 4.470 -0.008 0.000 0.174 11 S C 0.741 175.322 174.600 -0.031 0.000 0.872 11 S CA 0.180 58.362 58.200 -0.029 0.000 1.015 11 S CB -0.546 62.590 63.200 -0.108 0.000 1.395 11 S HN 0.176 nan 8.310 nan 0.000 0.737 12 T N 1.746 116.206 114.554 -0.156 0.000 2.945 12 T HA 0.776 5.122 4.350 -0.008 0.000 0.286 12 T C -3.207 171.428 174.700 -0.109 0.000 1.025 12 T CA -2.135 59.835 62.100 -0.216 0.000 1.039 12 T CB 1.435 70.111 68.868 -0.319 0.000 1.068 12 T HN 0.257 nan 8.240 nan 0.000 0.497 13 P HA 0.447 nan 4.420 nan 0.000 0.282 13 P C -1.062 176.318 177.300 0.132 0.000 1.259 13 P CA -0.669 62.444 63.100 0.022 0.000 0.826 13 P CB 0.629 32.355 31.700 0.045 0.000 1.064 14 F N 0.709 120.628 119.950 -0.052 0.000 2.452 14 F HA 0.609 5.132 4.527 -0.007 0.000 0.353 14 F C 0.285 176.207 175.800 0.203 0.000 1.089 14 F CA -0.567 57.447 58.000 0.024 0.000 1.080 14 F CB 1.095 40.077 39.000 -0.030 0.000 1.399 14 F HN 0.351 nan 8.300 nan 0.000 0.492 15 T N -0.899 113.548 114.554 -0.178 0.000 2.908 15 T HA 0.474 4.820 4.350 -0.008 0.000 0.290 15 T C 0.753 175.226 174.700 -0.378 0.000 1.034 15 T CA -0.799 61.209 62.100 -0.153 0.000 1.010 15 T CB 2.098 70.829 68.868 -0.228 0.000 1.068 15 T HN 0.608 nan 8.240 nan 0.000 0.481 16 R N 0.310 120.513 120.500 -0.495 0.000 2.075 16 R HA -0.074 4.261 4.340 -0.008 0.000 0.232 16 R C 2.606 178.605 176.300 -0.502 0.000 1.126 16 R CA 1.422 57.059 56.100 -0.772 0.000 0.963 16 R CB -0.416 29.421 30.300 -0.772 0.000 0.858 16 R HN 0.763 nan 8.270 nan 0.000 0.435 17 E N 1.075 121.052 120.200 -0.371 0.000 2.110 17 E HA -0.178 4.168 4.350 -0.008 0.000 0.193 17 E C 1.288 177.719 176.600 -0.280 0.000 0.988 17 E CA 1.714 57.953 56.400 -0.270 0.000 0.804 17 E CB -0.227 29.358 29.700 -0.191 0.000 0.745 17 E HN 0.347 nan 8.360 nan 0.000 0.458 18 D N -0.065 120.087 120.400 -0.412 0.000 2.149 18 D HA -0.102 4.534 4.640 -0.008 0.000 0.201 18 D C 2.302 178.407 176.300 -0.324 0.000 0.972 18 D CA 1.699 55.462 54.000 -0.395 0.000 0.835 18 D CB -0.582 39.883 40.800 -0.559 0.000 0.966 18 D HN 0.522 nan 8.370 nan 0.000 0.476 19 S N 0.984 116.355 115.700 -0.548 0.000 2.382 19 S HA -0.122 4.344 4.470 -0.008 0.000 0.228 19 S C 2.216 176.624 174.600 -0.320 0.000 1.027 19 S CA 1.285 59.195 58.200 -0.484 0.000 0.991 19 S CB -0.341 62.284 63.200 -0.958 0.000 0.823 19 S HN 0.212 nan 8.310 nan 0.000 0.469 20 A N 2.259 124.923 122.820 -0.260 0.000 1.940 20 A HA -0.054 4.262 4.320 -0.008 0.000 0.219 20 A C 2.399 179.964 177.584 -0.032 0.000 1.176 20 A CA 1.448 53.407 52.037 -0.130 0.000 0.631 20 A CB -0.637 18.282 19.000 -0.136 0.000 0.814 20 A HN 0.602 nan 8.150 nan 0.000 0.446 21 R N -0.812 119.673 120.500 -0.025 0.000 2.081 21 R HA -0.071 4.265 4.340 -0.008 0.000 0.235 21 R C 2.038 178.409 176.300 0.119 0.000 1.131 21 R CA 1.464 57.590 56.100 0.043 0.000 0.960 21 R CB -0.507 29.817 30.300 0.040 0.000 0.856 21 R HN 0.394 nan 8.270 nan 0.000 0.436 22 V N 1.272 121.288 119.914 0.170 0.000 2.343 22 V HA -0.235 3.880 4.120 -0.008 0.000 0.247 22 V C 2.255 178.525 176.094 0.294 0.000 1.051 22 V CA 1.387 63.854 62.300 0.278 0.000 1.036 22 V CB -0.408 31.654 31.823 0.398 0.000 0.654 22 V HN 0.246 nan 8.190 nan 0.000 0.451 23 I N 0.823 121.551 120.570 0.262 0.000 2.208 23 I HA -0.238 3.927 4.170 -0.008 0.000 0.245 23 I C 2.669 178.896 176.117 0.183 0.000 1.097 23 I CA 2.033 63.482 61.300 0.250 0.000 1.363 23 I CB -1.634 36.478 38.000 0.188 0.000 1.051 23 I HN 0.316 nan 8.210 nan 0.000 0.413 24 A N 0.371 123.271 122.820 0.134 0.000 1.898 24 A HA -0.190 4.125 4.320 -0.008 0.000 0.216 24 A C 2.337 179.996 177.584 0.126 0.000 1.181 24 A CA 1.332 53.433 52.037 0.106 0.000 0.620 24 A CB -0.855 18.186 19.000 0.069 0.000 0.819 24 A HN 0.369 nan 8.150 nan 0.000 0.442 25 L N -0.177 121.141 121.223 0.159 0.000 1.994 25 L HA -0.083 4.253 4.340 -0.008 0.000 0.208 25 L C 2.723 179.740 176.870 0.244 0.000 1.071 25 L CA 2.277 57.229 54.840 0.186 0.000 0.745 25 L CB -0.729 41.464 42.059 0.223 0.000 0.892 25 L HN 0.338 nan 8.230 nan 0.000 0.431 26 A N -0.552 122.446 122.820 0.298 0.000 1.902 26 A HA -0.133 4.182 4.320 -0.008 0.000 0.217 26 A C 2.454 180.189 177.584 0.252 0.000 1.181 26 A CA 1.884 54.138 52.037 0.363 0.000 0.623 26 A CB -1.245 17.943 19.000 0.313 0.000 0.818 26 A HN 0.591 nan 8.150 nan 0.000 0.443 27 A N -0.193 122.733 122.820 0.177 0.000 1.908 27 A HA 0.094 4.409 4.320 -0.008 0.000 0.218 27 A C 2.490 180.118 177.584 0.072 0.000 1.181 27 A CA 2.353 54.460 52.037 0.117 0.000 0.627 27 A CB -0.961 18.097 19.000 0.097 0.000 0.818 27 A HN 1.075 nan 8.150 nan 0.000 0.445 28 A N -0.763 122.093 122.820 0.061 0.000 1.898 28 A HA -0.042 4.273 4.320 -0.008 0.000 0.214 28 A C 1.905 179.447 177.584 -0.070 0.000 1.183 28 A CA 1.470 53.511 52.037 0.006 0.000 0.622 28 A CB -0.256 18.753 19.000 0.015 0.000 0.824 28 A HN 0.617 nan 8.150 nan 0.000 0.444 29 E N -2.243 117.886 120.200 -0.119 0.000 2.372 29 E HA 0.167 4.513 4.350 -0.008 0.000 0.201 29 E C -0.821 175.233 176.600 -0.911 0.000 0.938 29 E CA 0.068 56.183 56.400 -0.475 0.000 0.944 29 E CB 0.374 29.775 29.700 -0.499 0.000 0.937 29 E HN 0.574 nan 8.360 nan 0.000 0.495 30 F N 1.284 121.255 119.950 0.035 0.000 2.584 30 F HA 0.267 4.789 4.527 -0.008 0.000 0.328 30 F C -1.985 173.830 175.800 0.025 0.000 1.407 30 F CA -2.003 56.010 58.000 0.022 0.000 1.145 30 F CB 1.382 40.394 39.000 0.019 0.000 1.440 30 F HN -0.110 nan 8.300 nan 0.000 0.580 31 P HA -0.120 nan 4.420 nan 0.000 0.225 31 P C 0.621 177.965 177.300 0.073 0.000 1.148 31 P CA 1.304 64.445 63.100 0.068 0.000 0.779 31 P CB 0.450 32.163 31.700 0.021 0.000 0.780 32 D N -0.529 119.918 120.400 0.078 0.000 2.347 32 D HA 0.073 4.708 4.640 -0.008 0.000 0.213 32 D C 1.033 177.368 176.300 0.060 0.000 0.985 32 D CA 0.313 54.346 54.000 0.055 0.000 0.879 32 D CB 0.069 40.890 40.800 0.036 0.000 0.919 32 D HN 0.256 nan 8.370 nan 0.000 0.526 33 L N 0.355 121.635 121.223 0.096 0.000 2.395 33 L HA 0.232 4.567 4.340 -0.008 0.000 0.269 33 L C 0.598 177.525 176.870 0.096 0.000 1.133 33 L CA -0.220 54.665 54.840 0.076 0.000 0.812 33 L CB 1.269 43.370 42.059 0.069 0.000 1.125 33 L HN -0.198 nan 8.230 nan 0.000 0.452 34 S N 3.342 119.097 115.700 0.092 0.000 2.647 34 S HA 0.593 5.058 4.470 -0.008 0.000 0.300 34 S C -0.859 173.836 174.600 0.158 0.000 1.129 34 S CA -0.719 57.554 58.200 0.123 0.000 1.029 34 S CB 0.687 63.946 63.200 0.098 0.000 1.007 34 S HN 0.452 nan 8.310 nan 0.000 0.484 35 L N 3.906 125.243 121.223 0.189 0.000 2.295 35 L HA 0.551 4.887 4.340 -0.008 0.000 0.285 35 L C -0.160 176.835 176.870 0.207 0.000 1.035 35 L CA -0.601 54.348 54.840 0.181 0.000 0.806 35 L CB 1.907 44.112 42.059 0.243 0.000 1.214 35 L HN 0.581 nan 8.230 nan 0.000 0.426 36 S N 3.224 118.991 115.700 0.111 0.000 2.667 36 S HA 0.470 4.936 4.470 -0.008 0.000 0.304 36 S C -0.533 174.063 174.600 -0.006 0.000 1.135 36 S CA -0.501 57.784 58.200 0.142 0.000 1.125 36 S CB 0.263 63.591 63.200 0.213 0.000 0.996 36 S HN 0.235 nan 8.310 nan 0.000 0.474 37 F N 3.704 123.727 119.950 0.121 0.000 2.471 37 F HA 0.169 4.693 4.527 -0.006 0.000 0.365 37 F C 1.428 177.309 175.800 0.135 0.000 1.095 37 F CA -0.389 57.684 58.000 0.122 0.000 1.174 37 F CB 0.228 39.397 39.000 0.281 0.000 1.105 37 F HN 0.549 nan 8.300 nan 0.000 0.535 38 H N 4.537 123.650 119.070 0.071 0.000 2.972 38 H HA -0.032 4.519 4.556 -0.009 0.000 0.343 38 H C 1.172 176.567 175.328 0.112 0.000 1.054 38 H CA 0.390 56.476 56.048 0.063 0.000 1.412 38 H CB 0.896 30.648 29.762 -0.016 0.000 1.385 38 H HN 0.671 nan 8.280 nan 0.000 0.600 39 E N 3.113 123.454 120.200 0.234 0.000 2.171 39 E HA -0.228 4.117 4.350 -0.008 0.000 0.197 39 E C 1.788 178.590 176.600 0.337 0.000 0.997 39 E CA 0.741 57.351 56.400 0.351 0.000 0.810 39 E CB 0.054 29.875 29.700 0.203 0.000 0.738 39 E HN 0.655 nan 8.360 nan 0.000 0.467 40 Q N 0.494 120.543 119.800 0.416 0.000 2.291 40 Q HA -0.121 4.215 4.340 -0.008 0.000 0.206 40 Q C 2.052 178.031 176.000 -0.034 0.000 0.976 40 Q CA 0.706 56.596 55.803 0.145 0.000 0.875 40 Q CB -0.351 28.367 28.738 -0.033 0.000 0.927 40 Q HN 0.319 nan 8.270 nan 0.000 0.450 41 C N 0.099 119.281 119.300 -0.198 0.000 2.403 41 C HA -0.167 4.288 4.460 -0.008 0.000 0.279 41 C C 1.897 176.601 174.990 -0.476 0.000 1.269 41 C CA 0.729 59.461 59.018 -0.477 0.000 1.774 41 C CB -1.337 25.881 27.740 -0.870 0.000 1.993 41 C HN 0.478 nan 8.230 nan 0.000 0.496 42 F N 0.673 120.707 119.950 0.140 0.000 2.678 42 F HA 0.425 4.947 4.527 -0.008 0.000 0.305 42 F C 1.380 177.218 175.800 0.063 0.000 1.090 42 F CA -0.201 57.849 58.000 0.083 0.000 1.272 42 F CB -0.894 38.132 39.000 0.044 0.000 1.060 42 F HN -0.007 nan 8.300 nan 0.000 0.576 43 A N 0.436 123.356 122.820 0.166 0.000 2.462 43 A HA 0.467 4.782 4.320 -0.008 0.000 0.243 43 A C 0.446 178.089 177.584 0.097 0.000 1.076 43 A CA 0.214 52.324 52.037 0.121 0.000 0.773 43 A CB 0.212 19.268 19.000 0.094 0.000 1.010 43 A HN 0.157 nan 8.150 nan 0.000 0.493 44 S N 0.396 116.150 115.700 0.090 0.000 2.575 44 S HA 0.497 4.963 4.470 -0.008 0.000 0.278 44 S C -0.540 174.111 174.600 0.084 0.000 1.139 44 S CA -0.537 57.712 58.200 0.081 0.000 0.954 44 S CB 1.105 64.346 63.200 0.068 0.000 1.054 44 S HN 0.619 nan 8.310 nan 0.000 0.483 45 E N 2.761 123.026 120.200 0.108 0.000 2.651 45 E HA 0.321 4.666 4.350 -0.008 0.000 0.208 45 E C 0.991 177.667 176.600 0.126 0.000 0.997 45 E CA 0.533 57.002 56.400 0.116 0.000 1.020 45 E CB 0.731 30.512 29.700 0.136 0.000 1.052 45 E HN 0.995 nan 8.360 nan 0.000 0.465 46 G N 1.420 110.277 108.800 0.095 0.000 3.110 46 G HA2 -0.390 3.565 3.960 -0.008 0.000 0.238 46 G HA3 -0.390 3.565 3.960 -0.008 0.000 0.238 46 G C 0.853 175.783 174.900 0.051 0.000 1.647 46 G CA 0.196 45.344 45.100 0.080 0.000 1.146 46 G HN 0.404 nan 8.290 nan 0.000 0.545 47 H N 0.909 119.955 119.070 -0.040 0.000 2.321 47 H HA 0.305 4.857 4.556 -0.008 0.000 0.300 47 H C 1.068 176.263 175.328 -0.222 0.000 1.087 47 H CA 1.932 57.857 56.048 -0.204 0.000 1.319 47 H CB -0.207 29.303 29.762 -0.420 0.000 1.379 47 H HN 0.303 nan 8.280 nan 0.000 0.501 48 F N -0.577 119.383 119.950 0.016 0.000 2.399 48 F HA 0.484 5.007 4.527 -0.008 0.000 0.328 48 F C 0.778 176.553 175.800 -0.042 0.000 1.084 48 F CA -0.557 57.421 58.000 -0.036 0.000 1.053 48 F CB 1.205 40.243 39.000 0.063 0.000 1.209 48 F HN 0.120 nan 8.300 nan 0.000 0.502 49 A N 2.570 125.482 122.820 0.153 0.000 3.091 49 A HA 0.558 4.873 4.320 -0.008 0.000 0.264 49 A C 0.669 178.298 177.584 0.076 0.000 1.673 49 A CA 0.454 52.537 52.037 0.076 0.000 1.362 49 A CB -1.465 17.544 19.000 0.015 0.000 1.137 49 A HN 1.323 nan 8.150 nan 0.000 0.617 50 G N 0.135 108.995 108.800 0.099 0.000 2.712 50 G HA2 0.164 4.120 3.960 -0.008 0.000 0.683 50 G HA3 0.164 4.120 3.960 -0.008 0.000 0.683 50 G C 0.116 175.025 174.900 0.014 0.000 1.320 50 G CA -0.310 44.825 45.100 0.058 0.000 0.847 50 G HN 1.866 nan 8.290 nan 0.000 0.553 51 S N -0.234 115.452 115.700 -0.023 0.000 2.580 51 S HA 0.329 4.794 4.470 -0.008 0.000 0.266 51 S C 1.140 175.648 174.600 -0.152 0.000 1.354 51 S CA 0.888 59.031 58.200 -0.095 0.000 1.008 51 S CB 1.021 64.187 63.200 -0.058 0.000 0.898 51 S HN 0.645 nan 8.310 nan 0.000 0.555 52 D N 1.646 121.909 120.400 -0.228 0.000 2.133 52 D HA -0.108 4.527 4.640 -0.008 0.000 0.195 52 D C 2.224 178.455 176.300 -0.114 0.000 0.997 52 D CA 1.929 55.803 54.000 -0.210 0.000 0.840 52 D CB -1.005 39.665 40.800 -0.216 0.000 0.947 52 D HN 0.726 nan 8.370 nan 0.000 0.452 53 A N 0.509 123.281 122.820 -0.081 0.000 1.940 53 A HA -0.152 4.164 4.320 -0.008 0.000 0.219 53 A C 2.149 179.717 177.584 -0.028 0.000 1.176 53 A CA 1.090 53.101 52.037 -0.043 0.000 0.631 53 A CB -0.638 18.345 19.000 -0.029 0.000 0.814 53 A HN 0.246 nan 8.150 nan 0.000 0.446 54 L N -0.248 120.958 121.223 -0.030 0.000 2.072 54 L HA -0.061 4.274 4.340 -0.008 0.000 0.205 54 L C 2.466 179.315 176.870 -0.034 0.000 1.079 54 L CA 1.733 56.564 54.840 -0.014 0.000 0.752 54 L CB -0.563 41.496 42.059 0.001 0.000 0.906 54 L HN 0.327 nan 8.230 nan 0.000 0.436 55 R N -0.852 119.618 120.500 -0.050 0.000 2.073 55 R HA -0.172 4.164 4.340 -0.008 0.000 0.234 55 R C 2.170 178.458 176.300 -0.020 0.000 1.134 55 R CA 1.631 57.698 56.100 -0.056 0.000 0.952 55 R CB -0.927 29.327 30.300 -0.076 0.000 0.850 55 R HN 0.316 nan 8.270 nan 0.000 0.433 56 L N 0.844 122.058 121.223 -0.015 0.000 2.012 56 L HA -0.182 4.154 4.340 -0.008 0.000 0.210 56 L C 2.425 179.338 176.870 0.071 0.000 1.073 56 L CA 1.977 56.843 54.840 0.043 0.000 0.748 56 L CB -0.858 41.207 42.059 0.010 0.000 0.891 56 L HN 0.050 nan 8.230 nan 0.000 0.431 57 S N -0.846 114.868 115.700 0.023 0.000 2.359 57 S HA -0.221 4.244 4.470 -0.008 0.000 0.224 57 S C 2.137 176.735 174.600 -0.004 0.000 1.035 57 S CA 1.480 59.692 58.200 0.020 0.000 1.018 57 S CB -0.570 62.643 63.200 0.022 0.000 0.876 57 S HN 0.681 nan 8.310 nan 0.000 0.448 58 A N 0.441 123.204 122.820 -0.095 0.000 1.902 58 A HA 0.013 4.328 4.320 -0.008 0.000 0.217 58 A C 1.988 179.483 177.584 -0.148 0.000 1.181 58 A CA 1.618 53.439 52.037 -0.359 0.000 0.623 58 A CB -1.024 17.530 19.000 -0.742 0.000 0.818 58 A HN 0.682 nan 8.150 nan 0.000 0.443 59 F N 0.748 120.624 119.950 -0.123 0.000 2.102 59 F HA -0.113 4.410 4.527 -0.007 0.000 0.298 59 F C 1.845 177.666 175.800 0.035 0.000 1.105 59 F CA 1.635 59.628 58.000 -0.012 0.000 1.239 59 F CB -0.441 38.569 39.000 0.018 0.000 0.991 59 F HN 0.132 nan 8.300 nan 0.000 0.474 60 L N 0.044 121.169 121.223 -0.164 0.000 2.083 60 L HA -0.188 4.147 4.340 -0.008 0.000 0.209 60 L C 2.395 179.181 176.870 -0.140 0.000 1.083 60 L CA 1.527 56.230 54.840 -0.227 0.000 0.752 60 L CB -0.815 41.210 42.059 -0.057 0.000 0.899 60 L HN 0.195 nan 8.230 nan 0.000 0.433 61 E N -0.470 119.702 120.200 -0.045 0.000 2.077 61 E HA -0.230 4.115 4.350 -0.008 0.000 0.193 61 E C 2.337 178.958 176.600 0.036 0.000 0.989 61 E CA 1.700 58.124 56.400 0.040 0.000 0.800 61 E CB -0.169 29.625 29.700 0.157 0.000 0.746 61 E HN 0.561 nan 8.360 nan 0.000 0.452 62 C N 0.586 119.869 119.300 -0.028 0.000 2.453 62 C HA -0.060 4.396 4.460 -0.008 0.000 0.277 62 C C 2.920 177.854 174.990 -0.094 0.000 1.262 62 C CA 0.805 59.770 59.018 -0.088 0.000 1.718 62 C CB -0.957 26.697 27.740 -0.144 0.000 2.031 62 C HN 0.515 nan 8.230 nan 0.000 0.480 63 A N 1.113 123.791 122.820 -0.236 0.000 1.930 63 A HA -0.137 4.179 4.320 -0.008 0.000 0.217 63 A C 1.725 179.272 177.584 -0.061 0.000 1.175 63 A CA 1.704 53.628 52.037 -0.189 0.000 0.627 63 A CB -0.454 18.232 19.000 -0.523 0.000 0.815 63 A HN 0.659 nan 8.150 nan 0.000 0.443 64 N N 0.264 118.927 118.700 -0.063 0.000 2.336 64 N HA 0.018 4.753 4.740 -0.008 0.000 0.189 64 N C -0.489 175.038 175.510 0.028 0.000 1.113 64 N CA 0.192 53.236 53.050 -0.011 0.000 0.858 64 N CB 0.115 38.589 38.487 -0.022 0.000 0.970 64 N HN 0.386 nan 8.380 nan 0.000 0.471 65 D N 0.950 121.394 120.400 0.074 0.000 2.313 65 D HA 0.069 4.705 4.640 -0.008 0.000 0.239 65 D C 0.394 176.744 176.300 0.084 0.000 1.142 65 D CA -0.224 53.843 54.000 0.112 0.000 0.847 65 D CB 0.910 41.866 40.800 0.260 0.000 1.082 65 D HN -0.095 nan 8.370 nan 0.000 0.480 66 D N 2.889 123.293 120.400 0.007 0.000 2.310 66 D HA -0.103 4.532 4.640 -0.008 0.000 0.212 66 D C 1.638 177.873 176.300 -0.108 0.000 0.965 66 D CA 0.475 54.455 54.000 -0.033 0.000 0.879 66 D CB 0.202 40.979 40.800 -0.038 0.000 0.921 66 D HN 0.571 nan 8.370 nan 0.000 0.510 67 A N -0.059 122.634 122.820 -0.212 0.000 2.131 67 A HA -0.116 4.200 4.320 -0.008 0.000 0.220 67 A C 0.471 177.644 177.584 -0.684 0.000 1.158 67 A CA 0.760 52.510 52.037 -0.479 0.000 0.665 67 A CB -0.322 18.273 19.000 -0.676 0.000 0.795 67 A HN 0.062 nan 8.150 nan 0.000 0.460 68 F N -1.704 118.213 119.950 -0.055 0.000 2.495 68 F HA 0.423 4.946 4.527 -0.007 0.000 0.327 68 F C 1.079 176.815 175.800 -0.107 0.000 1.103 68 F CA -0.980 56.973 58.000 -0.077 0.000 0.949 68 F CB 1.419 40.371 39.000 -0.081 0.000 1.142 68 F HN 0.045 nan 8.300 nan 0.000 0.457 69 E N 1.469 121.701 120.200 0.054 0.000 2.447 69 E HA 0.310 4.655 4.350 -0.008 0.000 0.195 69 E C -0.416 176.116 176.600 -0.114 0.000 1.028 69 E CA 0.232 56.605 56.400 -0.045 0.000 0.876 69 E CB 0.562 30.223 29.700 -0.065 0.000 0.885 69 E HN 0.646 nan 8.360 nan 0.000 0.500 70 A N 0.066 122.818 122.820 -0.113 0.000 2.572 70 A HA 0.574 4.889 4.320 -0.008 0.000 0.295 70 A C -1.258 176.163 177.584 -0.271 0.000 1.072 70 A CA -0.604 51.285 52.037 -0.246 0.000 0.691 70 A CB 1.928 20.797 19.000 -0.219 0.000 1.291 70 A HN -0.071 nan 8.150 nan 0.000 0.404 71 V N 1.311 120.977 119.914 -0.413 0.000 2.409 71 V HA 0.437 4.552 4.120 -0.008 0.000 0.291 71 V C -1.171 174.681 176.094 -0.404 0.000 1.020 71 V CA -0.340 61.756 62.300 -0.340 0.000 0.848 71 V CB 1.319 33.038 31.823 -0.174 0.000 0.990 71 V HN 0.825 nan 8.190 nan 0.000 0.430 72 W N 6.911 127.896 121.300 -0.524 0.000 2.361 72 W HA 0.646 5.303 4.660 -0.005 0.000 0.314 72 W C -0.915 175.343 176.519 -0.436 0.000 1.041 72 W CA -2.225 54.828 57.345 -0.487 0.000 1.241 72 W CB 1.079 30.338 29.460 -0.334 0.000 1.279 72 W HN 0.411 nan 8.180 nan 0.000 0.436 73 F N 5.664 125.648 119.950 0.057 0.000 2.504 73 F HA 0.050 4.573 4.527 -0.006 0.000 0.369 73 F C 1.262 176.836 175.800 -0.378 0.000 1.082 73 F CA -0.166 57.751 58.000 -0.138 0.000 1.216 73 F CB 0.363 39.301 39.000 -0.103 0.000 1.108 73 F HN 0.188 nan 8.300 nan 0.000 0.554 74 V N 4.037 123.801 119.914 -0.250 0.000 2.548 74 V HA -0.027 4.088 4.120 -0.008 0.000 0.249 74 V C 0.906 176.669 176.094 -0.551 0.000 1.055 74 V CA 1.496 63.478 62.300 -0.531 0.000 1.065 74 V CB -0.243 31.314 31.823 -0.443 0.000 0.681 74 V HN 0.787 nan 8.190 nan 0.000 0.462 75 R N -2.153 118.142 120.500 -0.342 0.000 2.663 75 R HA 0.478 4.813 4.340 -0.008 0.000 0.267 75 R C -0.422 175.729 176.300 -0.248 0.000 1.038 75 R CA 0.101 56.020 56.100 -0.302 0.000 0.886 75 R CB 1.730 31.884 30.300 -0.244 0.000 1.249 75 R HN 0.082 nan 8.270 nan 0.000 0.463 76 G N 1.094 109.736 108.800 -0.264 0.000 4.864 76 G HA2 0.324 4.280 3.960 -0.008 0.000 0.280 76 G HA3 0.324 4.280 3.960 -0.008 0.000 0.280 76 G C -0.030 174.791 174.900 -0.132 0.000 1.239 76 G CA -0.102 44.859 45.100 -0.232 0.000 0.951 76 G HN 0.683 nan 8.290 nan 0.000 0.583 77 G N -0.332 108.401 108.800 -0.112 0.000 2.651 77 G HA2 0.358 4.314 3.960 -0.008 0.000 0.260 77 G HA3 0.358 4.314 3.960 -0.008 0.000 0.260 77 G C -0.202 174.711 174.900 0.022 0.000 1.216 77 G CA -0.719 44.360 45.100 -0.036 0.000 0.913 77 G HN 0.331 nan 8.290 nan 0.000 0.535 78 Y N -0.091 120.234 120.300 0.040 0.000 2.810 78 Y HA 0.306 4.851 4.550 -0.007 0.000 0.332 78 Y C 1.264 177.267 175.900 0.173 0.000 1.243 78 Y CA 1.627 59.775 58.100 0.080 0.000 1.537 78 Y CB 0.683 39.164 38.460 0.035 0.000 1.265 78 Y HN 0.891 nan 8.280 nan 0.000 0.572 79 G N 2.694 111.044 108.800 -0.749 0.000 2.902 79 G HA2 -0.116 3.839 3.960 -0.008 0.000 0.215 79 G HA3 -0.116 3.839 3.960 -0.008 0.000 0.215 79 G C 0.875 175.603 174.900 -0.287 0.000 0.976 79 G CA -0.018 44.805 45.100 -0.462 0.000 0.794 79 G HN 1.124 nan 8.290 nan 0.000 0.557 80 A N 1.692 124.322 122.820 -0.316 0.000 2.067 80 A HA 0.028 4.343 4.320 -0.008 0.000 0.219 80 A C 2.124 179.545 177.584 -0.272 0.000 1.158 80 A CA 2.053 53.907 52.037 -0.306 0.000 0.661 80 A CB -0.546 18.225 19.000 -0.381 0.000 0.801 80 A HN 0.839 nan 8.150 nan 0.000 0.452 81 N N 0.418 118.963 118.700 -0.259 0.000 2.364 81 N HA -0.192 4.543 4.740 -0.008 0.000 0.183 81 N C 1.301 176.728 175.510 -0.138 0.000 1.022 81 N CA 1.383 54.332 53.050 -0.168 0.000 0.883 81 N CB -0.577 37.844 38.487 -0.111 0.000 0.965 81 N HN 0.555 nan 8.380 nan 0.000 0.438 82 R N 0.013 120.413 120.500 -0.168 0.000 2.299 82 R HA 0.221 4.556 4.340 -0.008 0.000 0.197 82 R C 1.633 177.847 176.300 -0.144 0.000 0.971 82 R CA 0.708 56.721 56.100 -0.146 0.000 1.030 82 R CB -0.063 30.122 30.300 -0.191 0.000 0.932 82 R HN 0.542 nan 8.270 nan 0.000 0.477 83 I N -5.564 114.911 120.570 -0.158 0.000 4.456 83 I HA 0.383 4.548 4.170 -0.008 0.000 0.329 83 I C 1.746 177.790 176.117 -0.122 0.000 1.313 83 I CA 0.103 61.324 61.300 -0.133 0.000 1.205 83 I CB 0.366 38.278 38.000 -0.147 0.000 1.179 83 I HN -0.160 nan 8.210 nan 0.000 0.419 84 A N 1.710 124.439 122.820 -0.151 0.000 1.873 84 A HA -0.186 4.129 4.320 -0.008 0.000 0.215 84 A C 2.304 179.852 177.584 -0.061 0.000 1.186 84 A CA 2.205 54.159 52.037 -0.139 0.000 0.616 84 A CB -0.903 18.010 19.000 -0.145 0.000 0.823 84 A HN 0.466 nan 8.150 nan 0.000 0.442 85 E N 0.225 120.397 120.200 -0.046 0.000 2.051 85 E HA -0.214 4.131 4.350 -0.008 0.000 0.192 85 E C 1.726 178.311 176.600 -0.024 0.000 0.991 85 E CA 1.653 58.039 56.400 -0.024 0.000 0.799 85 E CB -0.685 29.004 29.700 -0.019 0.000 0.748 85 E HN 0.671 nan 8.360 nan 0.000 0.449 86 D N -0.166 120.220 120.400 -0.024 0.000 2.144 86 D HA -0.051 4.585 4.640 -0.008 0.000 0.199 86 D C 2.017 178.323 176.300 0.010 0.000 0.984 86 D CA 1.442 55.435 54.000 -0.012 0.000 0.834 86 D CB -0.625 40.166 40.800 -0.016 0.000 0.955 86 D HN 0.454 nan 8.370 nan 0.000 0.465 87 A N 0.921 123.762 122.820 0.035 0.000 1.902 87 A HA -0.138 4.177 4.320 -0.008 0.000 0.217 87 A C 2.404 180.033 177.584 0.075 0.000 1.181 87 A CA 0.888 52.996 52.037 0.118 0.000 0.623 87 A CB -0.806 18.352 19.000 0.262 0.000 0.818 87 A HN 0.204 nan 8.150 nan 0.000 0.443 88 L N -0.838 120.394 121.223 0.015 0.000 2.079 88 L HA -0.208 4.127 4.340 -0.008 0.000 0.210 88 L C 2.918 179.742 176.870 -0.075 0.000 1.081 88 L CA 1.061 55.866 54.840 -0.058 0.000 0.752 88 L CB -0.428 41.539 42.059 -0.154 0.000 0.896 88 L HN 0.439 nan 8.230 nan 0.000 0.433 89 A N -0.276 122.514 122.820 -0.051 0.000 2.168 89 A HA -0.064 4.251 4.320 -0.008 0.000 0.215 89 A C 1.994 179.564 177.584 -0.023 0.000 1.152 89 A CA 0.911 52.922 52.037 -0.044 0.000 0.716 89 A CB -0.245 18.736 19.000 -0.031 0.000 0.794 89 A HN 0.398 nan 8.150 nan 0.000 0.465 90 R N -1.185 119.310 120.500 -0.009 0.000 2.565 90 R HA 0.373 4.708 4.340 -0.008 0.000 0.347 90 R C -0.761 175.536 176.300 -0.005 0.000 1.010 90 R CA -0.248 55.850 56.100 -0.003 0.000 1.126 90 R CB 0.371 30.675 30.300 0.007 0.000 1.331 90 R HN 0.309 nan 8.270 nan 0.000 0.552 91 L N 0.795 122.015 121.223 -0.005 0.000 2.349 91 L HA 0.353 4.689 4.340 -0.008 0.000 0.275 91 L C 1.002 177.873 176.870 0.001 0.000 1.115 91 L CA -0.374 54.463 54.840 -0.004 0.000 0.820 91 L CB 1.155 43.221 42.059 0.012 0.000 1.135 91 L HN 0.139 nan 8.230 nan 0.000 0.445 92 G N 0.958 109.760 108.800 0.004 0.000 2.568 92 G HA2 0.452 4.407 3.960 -0.008 0.000 0.293 92 G HA3 0.452 4.407 3.960 -0.008 0.000 0.293 92 G C 0.911 175.825 174.900 0.023 0.000 1.347 92 G CA 0.127 45.233 45.100 0.010 0.000 1.039 92 G HN 0.678 nan 8.290 nan 0.000 0.523 93 R N -1.197 119.316 120.500 0.021 0.000 2.091 93 R HA 0.088 4.423 4.340 -0.008 0.000 0.238 93 R C 2.844 179.163 176.300 0.032 0.000 1.136 93 R CA 2.494 58.609 56.100 0.026 0.000 0.959 93 R CB -1.520 28.791 30.300 0.018 0.000 0.856 93 R HN 1.153 nan 8.270 nan 0.000 0.437 94 A N 0.769 123.604 122.820 0.025 0.000 1.986 94 A HA 0.117 4.432 4.320 -0.008 0.000 0.220 94 A C 2.767 180.379 177.584 0.046 0.000 1.171 94 A CA 2.082 54.134 52.037 0.025 0.000 0.640 94 A CB -0.782 18.229 19.000 0.018 0.000 0.811 94 A HN 1.052 nan 8.150 nan 0.000 0.451 95 A N -1.038 121.824 122.820 0.070 0.000 2.014 95 A HA 0.053 4.368 4.320 -0.008 0.000 0.218 95 A C 2.258 179.963 177.584 0.201 0.000 1.163 95 A CA 1.606 53.730 52.037 0.145 0.000 0.652 95 A CB -0.528 18.550 19.000 0.130 0.000 0.808 95 A HN 0.426 nan 8.150 nan 0.000 0.449 96 S N -0.404 115.376 115.700 0.133 0.000 2.515 96 S HA 0.178 4.644 4.470 -0.008 0.000 0.231 96 S C 1.548 176.210 174.600 0.104 0.000 0.987 96 S CA 0.661 58.942 58.200 0.135 0.000 0.936 96 S CB -0.056 63.201 63.200 0.094 0.000 0.766 96 S HN 0.713 nan 8.310 nan 0.000 0.528 97 A N 0.784 123.643 122.820 0.065 0.000 2.415 97 A HA 0.346 4.662 4.320 -0.008 0.000 0.248 97 A C 0.536 178.113 177.584 -0.012 0.000 1.299 97 A CA -0.095 51.958 52.037 0.026 0.000 0.899 97 A CB 0.181 19.187 19.000 0.009 0.000 0.997 97 A HN 0.222 nan 8.150 nan 0.000 0.506 98 K N 0.216 120.599 120.400 -0.027 0.000 2.350 98 K HA 0.454 4.769 4.320 -0.008 0.000 0.241 98 K C -0.531 175.938 176.600 -0.219 0.000 0.994 98 K CA -0.701 55.474 56.287 -0.187 0.000 0.839 98 K CB 1.599 33.859 32.500 -0.401 0.000 1.244 98 K HN 0.552 nan 8.250 nan 0.000 0.443 99 Q N 0.851 120.463 119.800 -0.314 0.000 2.301 99 Q HA 0.423 4.758 4.340 -0.008 0.000 0.267 99 Q C -1.367 174.330 176.000 -0.504 0.000 1.035 99 Q CA -0.822 54.842 55.803 -0.232 0.000 0.856 99 Q CB 1.360 30.072 28.738 -0.042 0.000 1.337 99 Q HN 0.442 nan 8.270 nan 0.000 0.450 100 Y N 1.129 121.391 120.300 -0.063 0.000 2.361 100 Y HA 0.513 5.058 4.550 -0.008 0.000 0.337 100 Y C -1.176 174.621 175.900 -0.172 0.000 0.965 100 Y CA -0.873 57.136 58.100 -0.151 0.000 1.091 100 Y CB 1.802 40.289 38.460 0.044 0.000 1.182 100 Y HN 0.506 nan 8.280 nan 0.000 0.450 101 L N 3.111 124.242 121.223 -0.152 0.000 2.381 101 L HA 0.988 5.324 4.340 -0.008 0.000 0.274 101 L C 0.247 177.221 176.870 0.173 0.000 0.988 101 L CA -0.187 54.622 54.840 -0.052 0.000 0.824 101 L CB 1.974 43.919 42.059 -0.190 0.000 1.263 101 L HN 0.823 nan 8.230 nan 0.000 0.410 102 G N 0.894 109.811 108.800 0.194 0.000 2.348 102 G HA2 0.488 4.443 3.960 -0.008 0.000 0.296 102 G HA3 0.488 4.443 3.960 -0.008 0.000 0.296 102 G C -2.129 172.832 174.900 0.102 0.000 1.258 102 G CA -0.086 45.150 45.100 0.227 0.000 0.868 102 G HN 0.558 nan 8.290 nan 0.000 0.488 103 Y N -2.259 117.969 120.300 -0.121 0.000 2.896 103 Y HA 0.826 5.371 4.550 -0.009 0.000 0.317 103 Y C 0.864 176.752 175.900 -0.021 0.000 1.444 103 Y CA -0.101 57.903 58.100 -0.161 0.000 1.084 103 Y CB 0.849 39.024 38.460 -0.475 0.000 1.382 103 Y HN 1.954 nan 8.280 nan 0.000 0.471 104 S N -0.072 115.677 115.700 0.082 0.000 3.790 104 S HA -0.394 4.071 4.470 -0.008 0.000 0.628 104 S C 1.066 175.711 174.600 0.075 0.000 2.348 104 S CA 1.785 60.041 58.200 0.093 0.000 3.927 104 S CB -1.902 61.246 63.200 -0.088 0.000 0.236 104 S HN 1.236 nan 8.310 nan 0.000 0.953 105 D N 0.904 121.307 120.400 0.005 0.000 2.221 105 D HA 0.052 4.687 4.640 -0.008 0.000 0.204 105 D C 1.943 178.178 176.300 -0.109 0.000 0.982 105 D CA 2.047 56.031 54.000 -0.027 0.000 0.857 105 D CB -0.495 40.268 40.800 -0.062 0.000 0.934 105 D HN 0.725 nan 8.370 nan 0.000 0.475 106 A N 0.022 122.738 122.820 -0.173 0.000 2.076 106 A HA -0.022 4.293 4.320 -0.008 0.000 0.220 106 A C 2.346 179.830 177.584 -0.167 0.000 1.160 106 A CA 1.640 53.490 52.037 -0.312 0.000 0.653 106 A CB -1.291 17.562 19.000 -0.245 0.000 0.801 106 A HN 0.377 nan 8.150 nan 0.000 0.455 107 G N -0.781 108.049 108.800 0.049 0.000 2.517 107 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.222 107 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.222 107 G C 1.501 176.561 174.900 0.268 0.000 1.109 107 G CA 1.678 46.938 45.100 0.267 0.000 0.746 107 G HN 0.443 nan 8.290 nan 0.000 0.576 108 T N 1.101 115.696 114.554 0.069 0.000 2.684 108 T HA -0.081 4.265 4.350 -0.008 0.000 0.267 108 T C 2.388 177.057 174.700 -0.051 0.000 1.036 108 T CA 1.111 63.209 62.100 -0.003 0.000 1.148 108 T CB -0.189 68.615 68.868 -0.107 0.000 0.863 108 T HN 0.208 nan 8.240 nan 0.000 0.436 109 L N 0.291 121.388 121.223 -0.211 0.000 2.056 109 L HA 0.003 4.339 4.340 -0.008 0.000 0.207 109 L C 2.501 179.322 176.870 -0.081 0.000 1.078 109 L CA 0.927 55.601 54.840 -0.276 0.000 0.749 109 L CB -0.578 41.062 42.059 -0.699 0.000 0.901 109 L HN 0.253 nan 8.230 nan 0.000 0.433 110 L N -0.330 120.876 121.223 -0.027 0.000 2.043 110 L HA -0.260 4.075 4.340 -0.008 0.000 0.212 110 L C 2.891 179.842 176.870 0.135 0.000 1.075 110 L CA 1.407 56.193 54.840 -0.090 0.000 0.752 110 L CB -0.896 40.925 42.059 -0.396 0.000 0.891 110 L HN 0.280 nan 8.230 nan 0.000 0.432 111 A N 0.047 123.096 122.820 0.381 0.000 1.858 111 A HA -0.144 4.171 4.320 -0.008 0.000 0.216 111 A C 2.548 180.318 177.584 0.309 0.000 1.190 111 A CA 1.788 54.143 52.037 0.530 0.000 0.617 111 A CB -0.765 18.520 19.000 0.475 0.000 0.827 111 A HN 0.401 nan 8.150 nan 0.000 0.443 112 A N -0.443 122.483 122.820 0.178 0.000 1.902 112 A HA -0.013 4.302 4.320 -0.008 0.000 0.217 112 A C 2.173 179.885 177.584 0.214 0.000 1.181 112 A CA 1.523 53.654 52.037 0.157 0.000 0.623 112 A CB -0.595 18.454 19.000 0.081 0.000 0.818 112 A HN 0.466 nan 8.150 nan 0.000 0.443 113 L N -2.359 118.951 121.223 0.146 0.000 2.093 113 L HA -0.144 4.191 4.340 -0.008 0.000 0.208 113 L C 2.558 179.566 176.870 0.232 0.000 1.085 113 L CA 1.397 56.317 54.840 0.133 0.000 0.755 113 L CB -0.567 41.466 42.059 -0.043 0.000 0.904 113 L HN 0.542 nan 8.230 nan 0.000 0.435 114 Y N 0.879 121.256 120.300 0.127 0.000 2.293 114 Y HA -0.174 4.370 4.550 -0.010 0.000 0.291 114 Y C 2.431 178.390 175.900 0.097 0.000 1.137 114 Y CA 0.757 58.957 58.100 0.166 0.000 1.202 114 Y CB -0.315 38.334 38.460 0.315 0.000 0.990 114 Y HN 0.098 nan 8.280 nan 0.000 0.537 115 A N -0.981 121.823 122.820 -0.026 0.000 2.070 115 A HA -0.175 4.141 4.320 -0.008 0.000 0.220 115 A C 1.526 178.815 177.584 -0.492 0.000 1.159 115 A CA 1.799 53.653 52.037 -0.306 0.000 0.656 115 A CB -0.725 18.094 19.000 -0.302 0.000 0.800 115 A HN 0.672 nan 8.150 nan 0.000 0.453 116 H N -1.924 117.132 119.070 -0.024 0.000 2.755 116 H HA 0.174 4.724 4.556 -0.009 0.000 0.273 116 H C -0.092 175.237 175.328 0.002 0.000 1.055 116 H CA 0.072 56.113 56.048 -0.012 0.000 1.191 116 H CB 0.514 30.283 29.762 0.011 0.000 1.536 116 H HN 0.268 nan 8.280 nan 0.000 0.529 117 R N 0.389 120.929 120.500 0.067 0.000 3.423 117 R HA -0.132 4.203 4.340 -0.008 0.000 0.271 117 R C -0.561 175.831 176.300 0.154 0.000 1.093 117 R CA 0.216 56.376 56.100 0.100 0.000 0.730 117 R CB -2.979 27.352 30.300 0.051 0.000 1.190 117 R HN 0.375 nan 8.270 nan 0.000 0.437 118 I N 0.487 121.167 120.570 0.184 0.000 2.291 118 I HA 0.327 4.492 4.170 -0.008 0.000 0.290 118 I C 1.582 177.852 176.117 0.255 0.000 1.050 118 I CA 0.961 62.371 61.300 0.182 0.000 1.245 118 I CB 1.138 39.221 38.000 0.139 0.000 1.405 118 I HN 0.542 nan 8.210 nan 0.000 0.478 119 G N 6.230 115.178 108.800 0.247 0.000 2.547 119 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.271 119 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.271 119 G C -0.101 174.952 174.900 0.255 0.000 1.209 119 G CA -0.269 44.994 45.100 0.273 0.000 0.959 119 G HN 0.707 nan 8.290 nan 0.000 0.563 120 R N -0.054 120.605 120.500 0.264 0.000 2.532 120 R HA 0.581 4.916 4.340 -0.008 0.000 0.297 120 R C -0.834 175.580 176.300 0.190 0.000 0.984 120 R CA -0.231 55.993 56.100 0.207 0.000 0.884 120 R CB 1.370 31.761 30.300 0.152 0.000 1.182 120 R HN 0.591 nan 8.270 nan 0.000 0.442 121 S N 2.457 118.194 115.700 0.062 0.000 2.480 121 S HA 0.485 4.950 4.470 -0.008 0.000 0.286 121 S C -0.857 173.517 174.600 -0.378 0.000 1.180 121 S CA -0.530 57.551 58.200 -0.198 0.000 1.075 121 S CB 1.628 64.543 63.200 -0.476 0.000 0.996 121 S HN 0.360 nan 8.310 nan 0.000 0.487 122 V N 3.381 123.088 119.914 -0.345 0.000 2.569 122 V HA 0.238 4.353 4.120 -0.008 0.000 0.301 122 V C -0.467 175.479 176.094 -0.246 0.000 1.044 122 V CA -0.892 61.232 62.300 -0.293 0.000 0.874 122 V CB 1.405 33.060 31.823 -0.279 0.000 1.002 122 V HN 0.988 nan 8.190 nan 0.000 0.424 123 H N 3.992 122.926 119.070 -0.227 0.000 2.899 123 H HA 0.668 5.219 4.556 -0.009 0.000 0.303 123 H C -0.056 175.183 175.328 -0.150 0.000 1.042 123 H CA 0.839 56.837 56.048 -0.082 0.000 1.479 123 H CB 0.686 30.478 29.762 0.049 0.000 1.493 123 H HN 1.040 nan 8.280 nan 0.000 0.534 124 A N 5.582 128.171 122.820 -0.386 0.000 2.604 124 A HA 0.430 4.745 4.320 -0.008 0.000 0.295 124 A C -2.867 174.640 177.584 -0.128 0.000 1.067 124 A CA -1.687 50.188 52.037 -0.269 0.000 0.683 124 A CB 0.914 19.751 19.000 -0.271 0.000 1.281 124 A HN 0.605 nan 8.150 nan 0.000 0.407 128 V N 1.221 120.819 119.914 -0.526 0.000 2.720 128 V HA -0.172 3.943 4.120 -0.008 0.000 0.256 128 V C 1.251 177.361 176.094 0.028 0.000 1.082 128 V CA 2.486 64.656 62.300 -0.217 0.000 1.101 128 V CB -0.388 31.301 31.823 -0.223 0.000 0.693 128 V HN 0.221 nan 8.190 nan 0.000 0.479 129 D N -0.128 120.291 120.400 0.033 0.000 2.351 129 D HA -0.145 4.491 4.640 -0.008 0.000 0.216 129 D C 1.802 178.172 176.300 0.117 0.000 0.968 129 D CA 1.083 55.145 54.000 0.104 0.000 0.899 129 D CB -0.120 40.755 40.800 0.126 0.000 0.907 129 D HN 0.538 nan 8.370 nan 0.000 0.514 130 I N 1.085 121.737 120.570 0.137 0.000 2.530 130 I HA -0.219 3.946 4.170 -0.008 0.000 0.257 130 I C 2.001 178.197 176.117 0.132 0.000 1.179 130 I CA 1.102 62.494 61.300 0.153 0.000 1.440 130 I CB 0.064 38.184 38.000 0.201 0.000 1.087 130 I HN -0.165 nan 8.210 nan 0.000 0.440 131 R N -0.102 120.482 120.500 0.140 0.000 2.193 131 R HA 0.046 4.382 4.340 -0.008 0.000 0.213 131 R C 0.741 177.093 176.300 0.088 0.000 1.055 131 R CA 0.159 56.326 56.100 0.112 0.000 0.995 131 R CB -0.165 30.210 30.300 0.126 0.000 0.893 131 R HN 0.327 nan 8.270 nan 0.000 0.459 132 R N 1.446 122.001 120.500 0.091 0.000 2.641 132 R HA 0.117 4.452 4.340 -0.008 0.000 0.269 132 R C -2.334 174.006 176.300 0.067 0.000 1.074 132 R CA -1.802 54.345 56.100 0.079 0.000 1.133 132 R CB -0.264 30.086 30.300 0.083 0.000 1.029 132 R HN -0.128 nan 8.270 nan 0.000 0.488 133 P HA -0.026 nan 4.420 nan 0.000 0.263 133 P C -0.433 176.898 177.300 0.052 0.000 1.195 133 P CA 0.389 63.518 63.100 0.049 0.000 0.762 133 P CB 0.642 32.367 31.700 0.042 0.000 0.799 134 E N 0.750 120.981 120.200 0.052 0.000 2.791 134 E HA -0.185 4.160 4.350 -0.008 0.000 0.271 134 E C 1.546 178.186 176.600 0.066 0.000 1.044 134 E CA 1.159 57.592 56.400 0.055 0.000 0.814 134 E CB -2.307 27.422 29.700 0.047 0.000 1.400 134 E HN 0.865 nan 8.360 nan 0.000 0.423 135 G N -0.169 108.676 108.800 0.075 0.000 2.484 135 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.218 135 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.218 135 G C 1.184 176.148 174.900 0.106 0.000 1.130 135 G CA 0.780 45.933 45.100 0.089 0.000 0.784 135 G HN 0.584 nan 8.290 nan 0.000 0.543 136 E N 1.061 121.326 120.200 0.107 0.000 2.130 136 E HA -0.211 4.134 4.350 -0.008 0.000 0.196 136 E C 2.866 179.543 176.600 0.128 0.000 0.998 136 E CA 1.453 57.929 56.400 0.127 0.000 0.806 136 E CB -0.129 29.638 29.700 0.112 0.000 0.738 136 E HN 0.607 nan 8.360 nan 0.000 0.459 137 S N 0.867 116.628 115.700 0.101 0.000 2.383 137 S HA -0.156 4.309 4.470 -0.008 0.000 0.229 137 S C 2.185 176.837 174.600 0.088 0.000 1.030 137 S CA 1.054 59.308 58.200 0.091 0.000 1.002 137 S CB -0.167 63.074 63.200 0.068 0.000 0.829 137 S HN 0.300 nan 8.310 nan 0.000 0.467 138 A N 1.478 124.348 122.820 0.084 0.000 1.872 138 A HA 0.170 4.485 4.320 -0.008 0.000 0.214 138 A C 2.447 180.100 177.584 0.115 0.000 1.187 138 A CA 1.379 53.459 52.037 0.072 0.000 0.614 138 A CB -1.090 17.944 19.000 0.057 0.000 0.826 138 A HN 0.458 nan 8.150 nan 0.000 0.442 139 V N 1.598 121.610 119.914 0.164 0.000 2.332 139 V HA -0.310 3.805 4.120 -0.008 0.000 0.248 139 V C 2.691 178.897 176.094 0.187 0.000 1.055 139 V CA 2.360 64.807 62.300 0.246 0.000 1.038 139 V CB -1.096 30.885 31.823 0.263 0.000 0.651 139 V HN 0.824 nan 8.190 nan 0.000 0.450 140 R N 0.767 121.373 120.500 0.176 0.000 2.189 140 R HA -0.142 4.193 4.340 -0.008 0.000 0.223 140 R C 2.284 178.631 176.300 0.079 0.000 1.092 140 R CA 1.522 57.736 56.100 0.189 0.000 0.989 140 R CB -0.508 29.994 30.300 0.336 0.000 0.876 140 R HN 0.419 nan 8.270 nan 0.000 0.457 141 R N 0.780 121.320 120.500 0.067 0.000 2.070 141 R HA -0.090 4.245 4.340 -0.008 0.000 0.233 141 R C 1.595 177.876 176.300 -0.032 0.000 1.137 141 R CA 2.356 58.475 56.100 0.031 0.000 0.945 141 R CB -0.376 29.938 30.300 0.023 0.000 0.845 141 R HN 0.277 nan 8.270 nan 0.000 0.430 142 T N 1.566 116.075 114.554 -0.076 0.000 2.746 142 T HA -0.098 4.248 4.350 -0.008 0.000 0.267 142 T C 1.822 176.291 174.700 -0.384 0.000 1.039 142 T CA 1.353 63.322 62.100 -0.218 0.000 1.142 142 T CB -0.152 68.554 68.868 -0.270 0.000 0.866 142 T HN 0.168 nan 8.240 nan 0.000 0.444 143 L N 0.744 121.673 121.223 -0.489 0.000 2.042 143 L HA -0.041 4.294 4.340 -0.008 0.000 0.210 143 L C 3.019 179.304 176.870 -0.975 0.000 1.076 143 L CA 1.401 55.753 54.840 -0.812 0.000 0.749 143 L CB -1.056 40.417 42.059 -0.976 0.000 0.893 143 L HN 0.360 nan 8.230 nan 0.000 0.432 144 G N -0.563 107.809 108.800 -0.714 0.000 2.421 144 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.216 144 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.216 144 G C 1.395 176.222 174.900 -0.121 0.000 1.171 144 G CA 0.457 45.411 45.100 -0.243 0.000 0.775 144 G HN 0.530 nan 8.290 nan 0.000 0.543 145 W N 1.215 122.370 121.300 -0.242 0.000 2.318 145 W HA -0.105 4.553 4.660 -0.003 0.000 0.313 145 W C 2.034 178.414 176.519 -0.231 0.000 1.221 145 W CA 1.255 58.478 57.345 -0.203 0.000 1.266 145 W CB -0.409 28.925 29.460 -0.211 0.000 1.150 145 W HN 0.216 nan 8.180 nan 0.000 0.496 146 L N 1.123 122.176 121.223 -0.284 0.000 2.201 146 L HA -0.117 4.218 4.340 -0.008 0.000 0.212 146 L C 2.645 179.325 176.870 -0.317 0.000 1.105 146 L CA 1.266 55.898 54.840 -0.347 0.000 0.775 146 L CB -0.998 40.853 42.059 -0.347 0.000 0.913 146 L HN -0.039 nan 8.230 nan 0.000 0.440 147 A N -0.722 121.937 122.820 -0.268 0.000 2.238 147 A HA 0.336 4.652 4.320 -0.008 0.000 0.208 147 A C 1.717 179.209 177.584 -0.152 0.000 1.177 147 A CA 0.758 52.715 52.037 -0.133 0.000 0.804 147 A CB -0.333 18.699 19.000 0.054 0.000 0.823 147 A HN 0.509 nan 8.150 nan 0.000 0.482 148 G N -2.171 106.455 108.800 -0.290 0.000 2.195 148 G HA2 0.122 4.077 3.960 -0.008 0.000 0.224 148 G HA3 0.122 4.077 3.960 -0.008 0.000 0.224 148 G C 0.463 175.212 174.900 -0.252 0.000 0.990 148 G CA 0.096 45.011 45.100 -0.308 0.000 0.639 148 G HN 1.525 nan 8.290 nan 0.000 0.514 149 A N -0.042 122.686 122.820 -0.155 0.000 2.407 149 A HA 0.733 5.048 4.320 -0.008 0.000 0.248 149 A C 1.153 178.727 177.584 -0.016 0.000 1.082 149 A CA 0.705 52.714 52.037 -0.047 0.000 0.785 149 A CB 0.275 19.303 19.000 0.048 0.000 1.020 149 A HN 0.452 nan 8.150 nan 0.000 0.489 150 R N -0.014 120.515 120.500 0.049 0.000 2.437 150 R HA 0.029 4.364 4.340 -0.008 0.000 0.257 150 R C 1.589 177.985 176.300 0.160 0.000 0.927 150 R CA 0.666 56.864 56.100 0.163 0.000 1.078 150 R CB 0.380 30.740 30.300 0.101 0.000 1.161 150 R HN 0.901 nan 8.270 nan 0.000 0.529 151 E N 0.091 120.358 120.200 0.113 0.000 2.209 151 E HA -0.110 4.235 4.350 -0.008 0.000 0.196 151 E C 1.762 178.412 176.600 0.083 0.000 0.993 151 E CA 1.215 57.666 56.400 0.085 0.000 0.819 151 E CB -0.902 28.840 29.700 0.070 0.000 0.745 151 E HN 0.531 nan 8.360 nan 0.000 0.477 152 G N 0.196 109.063 108.800 0.112 0.000 2.744 152 G HA2 0.161 4.116 3.960 -0.008 0.000 0.211 152 G HA3 0.161 4.116 3.960 -0.008 0.000 0.211 152 G C 0.684 175.590 174.900 0.010 0.000 1.143 152 G CA -0.108 45.029 45.100 0.063 0.000 0.788 152 G HN 0.430 nan 8.290 nan 0.000 0.534 153 L N 1.132 122.378 121.223 0.038 0.000 2.514 153 L HA 0.065 4.401 4.340 -0.008 0.000 0.280 153 L C 0.914 177.765 176.870 -0.032 0.000 1.223 153 L CA -0.410 54.416 54.840 -0.024 0.000 0.864 153 L CB 0.594 42.678 42.059 0.041 0.000 1.118 153 L HN 0.101 nan 8.230 nan 0.000 0.494 154 E N 5.947 126.107 120.200 -0.067 0.000 2.465 154 E HA -0.028 4.317 4.350 -0.008 0.000 0.260 154 E C -1.711 174.863 176.600 -0.042 0.000 0.980 154 E CA -1.278 55.085 56.400 -0.062 0.000 0.927 154 E CB 1.111 30.753 29.700 -0.096 0.000 0.934 154 E HN 0.291 nan 8.360 nan 0.000 0.459 155 P HA -0.092 nan 4.420 nan 0.000 0.230 155 P C 1.030 178.317 177.300 -0.023 0.000 1.158 155 P CA 1.036 64.125 63.100 -0.018 0.000 0.769 155 P CB -0.020 31.673 31.700 -0.011 0.000 0.807 156 T N -3.459 111.073 114.554 -0.037 0.000 3.088 156 T HA 0.082 4.427 4.350 -0.008 0.000 0.259 156 T C 0.864 175.539 174.700 -0.041 0.000 1.122 156 T CA -0.009 62.067 62.100 -0.040 0.000 1.095 156 T CB -0.742 68.092 68.868 -0.056 0.000 0.930 156 T HN -0.032 nan 8.240 nan 0.000 0.508 157 L N 1.732 122.931 121.223 -0.040 0.000 2.426 157 L HA 0.604 4.939 4.340 -0.008 0.000 0.271 157 L C 1.060 177.920 176.870 -0.017 0.000 1.169 157 L CA 0.359 55.178 54.840 -0.036 0.000 0.836 157 L CB 0.512 42.548 42.059 -0.038 0.000 1.112 157 L HN 0.584 nan 8.230 nan 0.000 0.465 162 P HA 0.519 nan 4.420 nan 0.000 0.269 162 P C -0.079 177.100 177.300 -0.202 0.000 1.215 162 P CA 0.177 63.132 63.100 -0.242 0.000 0.780 162 P CB 1.232 32.656 31.700 -0.461 0.000 0.898 163 A N 1.661 124.410 122.820 -0.118 0.000 2.380 163 A HA 0.721 5.036 4.320 -0.008 0.000 0.315 163 A C -0.359 177.077 177.584 -0.248 0.000 1.101 163 A CA -0.567 51.393 52.037 -0.128 0.000 0.771 163 A CB 1.708 20.619 19.000 -0.149 0.000 1.287 163 A HN 0.457 nan 8.150 nan 0.000 0.436 164 V N -2.331 117.331 119.914 -0.420 0.000 3.040 164 V HA 0.986 5.102 4.120 -0.008 0.000 0.312 164 V C -0.185 175.430 176.094 -0.798 0.000 1.115 164 V CA -0.472 61.179 62.300 -1.082 0.000 0.998 164 V CB 1.370 32.486 31.823 -1.178 0.000 1.042 164 V HN 1.983 nan 8.190 nan 0.000 0.433 165 A N 2.413 124.659 122.820 -0.957 0.000 2.374 165 A HA 0.953 5.268 4.320 -0.008 0.000 0.305 165 A C -1.452 175.818 177.584 -0.522 0.000 1.053 165 A CA -0.349 51.345 52.037 -0.571 0.000 0.726 165 A CB 1.100 19.699 19.000 -0.669 0.000 1.229 165 A HN 0.851 nan 8.150 nan 0.000 0.431 166 F N 1.215 121.168 119.950 0.004 0.000 2.588 166 F HA 0.391 4.914 4.527 -0.007 0.000 0.310 166 F C 0.448 176.338 175.800 0.150 0.000 1.082 166 F CA -0.806 57.275 58.000 0.135 0.000 0.929 166 F CB 1.883 40.932 39.000 0.081 0.000 1.254 166 F HN 0.686 nan 8.300 nan 0.000 0.455 167 N N 2.517 121.485 118.700 0.447 0.000 2.458 167 N HA 0.054 4.789 4.740 -0.008 0.000 0.258 167 N C -0.174 175.482 175.510 0.244 0.000 1.219 167 N CA -0.343 52.910 53.050 0.339 0.000 0.902 167 N CB 0.786 39.480 38.487 0.345 0.000 1.076 167 N HN 0.654 nan 8.380 nan 0.000 0.455 171 L N 2.957 124.117 121.223 -0.105 0.000 2.046 171 L HA 0.494 4.830 4.340 -0.008 0.000 0.208 171 L C 1.449 178.245 176.870 -0.123 0.000 1.077 171 L CA 1.977 56.645 54.840 -0.285 0.000 0.747 171 L CB -1.108 40.815 42.059 -0.226 0.000 0.896 171 L HN 0.429 nan 8.230 nan 0.000 0.432 175 C N 2.161 121.422 119.300 -0.064 0.000 2.596 175 C HA 0.377 4.833 4.460 -0.008 0.000 0.414 175 C C 1.873 176.846 174.990 -0.029 0.000 1.396 175 C CA 1.350 60.327 59.018 -0.068 0.000 1.698 175 C CB -0.429 27.252 27.740 -0.097 0.000 2.572 175 C HN 0.843 nan 8.230 nan 0.000 0.604 176 G N 3.302 112.070 108.800 -0.053 0.000 2.184 176 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.264 176 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.264 176 G C 0.137 175.025 174.900 -0.021 0.000 0.975 176 G CA 0.715 45.795 45.100 -0.033 0.000 0.642 176 G HN 1.115 nan 8.290 nan 0.000 0.536 177 T N -3.094 111.445 114.554 -0.025 0.000 2.944 177 T HA 0.671 5.017 4.350 -0.008 0.000 0.284 177 T C 1.153 175.841 174.700 -0.020 0.000 1.010 177 T CA -0.236 61.854 62.100 -0.017 0.000 1.025 177 T CB 1.620 70.480 68.868 -0.014 0.000 1.079 177 T HN 0.146 nan 8.240 nan 0.000 0.516 178 R N 0.170 120.666 120.500 -0.005 0.000 2.316 178 R HA 0.193 4.528 4.340 -0.008 0.000 0.202 178 R C 1.691 177.999 176.300 0.014 0.000 1.029 178 R CA 0.383 56.485 56.100 0.004 0.000 1.018 178 R CB -0.466 29.850 30.300 0.027 0.000 0.888 178 R HN 0.613 nan 8.270 nan 0.000 0.471 179 L N 0.280 121.509 121.223 0.010 0.000 2.492 179 L HA 0.035 4.370 4.340 -0.008 0.000 0.223 179 L C 0.534 177.412 176.870 0.013 0.000 1.132 179 L CA -0.063 54.792 54.840 0.026 0.000 0.850 179 L CB -0.021 42.047 42.059 0.015 0.000 0.966 179 L HN 0.096 nan 8.230 nan 0.000 0.454 180 L N 2.056 123.264 121.223 -0.025 0.000 2.331 180 L HA 0.309 4.644 4.340 -0.008 0.000 0.278 180 L C -1.900 174.949 176.870 -0.035 0.000 1.106 180 L CA -1.598 53.221 54.840 -0.034 0.000 0.824 180 L CB 0.355 42.361 42.059 -0.088 0.000 1.142 180 L HN -0.199 nan 8.230 nan 0.000 0.443 181 P HA 0.064 nan 4.420 nan 0.000 0.274 181 P C -1.128 176.106 177.300 -0.110 0.000 1.246 181 P CA -0.495 62.563 63.100 -0.069 0.000 0.795 181 P CB 0.428 32.141 31.700 0.021 0.000 1.006 182 D N 0.801 121.107 120.400 -0.155 0.000 2.382 182 D HA 0.025 4.660 4.640 -0.008 0.000 0.259 182 D C 0.590 176.769 176.300 -0.202 0.000 1.224 182 D CA 0.230 54.152 54.000 -0.130 0.000 0.894 182 D CB -0.040 40.702 40.800 -0.096 0.000 1.127 182 D HN 0.222 nan 8.370 nan 0.000 0.487 183 L N 2.631 123.753 121.223 -0.169 0.000 2.628 183 L HA 0.093 4.428 4.340 -0.008 0.000 0.229 183 L C 1.161 178.043 176.870 0.020 0.000 1.137 183 L CA -0.284 54.417 54.840 -0.232 0.000 0.909 183 L CB -0.060 41.925 42.059 -0.122 0.000 1.137 183 L HN 0.271 nan 8.230 nan 0.000 0.470 184 S N 0.409 116.142 115.700 0.056 0.000 2.593 184 S HA 0.156 4.621 4.470 -0.008 0.000 0.300 184 S C 1.471 176.209 174.600 0.230 0.000 1.267 184 S CA 0.929 59.193 58.200 0.106 0.000 1.065 184 S CB 0.309 63.546 63.200 0.061 0.000 0.807 184 S HN 0.704 nan 8.310 nan 0.000 0.499 185 G N 3.662 112.542 108.800 0.133 0.000 2.196 185 G HA2 -0.242 3.714 3.960 -0.008 0.000 0.268 185 G HA3 -0.242 3.714 3.960 -0.008 0.000 0.268 185 G C -0.099 174.826 174.900 0.043 0.000 0.975 185 G CA 0.872 46.019 45.100 0.077 0.000 0.648 185 G HN 0.866 nan 8.290 nan 0.000 0.538 186 H N -0.806 118.263 119.070 -0.002 0.000 2.472 186 H HA 0.558 5.109 4.556 -0.008 0.000 0.335 186 H C 0.419 175.721 175.328 -0.043 0.000 1.136 186 H CA -0.375 55.662 56.048 -0.018 0.000 1.264 186 H CB 1.571 31.326 29.762 -0.011 0.000 1.486 186 H HN 0.140 nan 8.280 nan 0.000 0.517 187 V N 4.147 124.078 119.914 0.028 0.000 2.470 187 V HA 0.120 4.235 4.120 -0.008 0.000 0.276 187 V C 0.372 176.442 176.094 -0.040 0.000 1.040 187 V CA -0.221 62.062 62.300 -0.027 0.000 1.008 187 V CB 0.385 32.163 31.823 -0.074 0.000 0.990 187 V HN 0.463 nan 8.190 nan 0.000 0.477 191 E N 1.777 122.057 120.200 0.132 0.000 2.433 191 E HA 0.875 5.220 4.350 -0.008 0.000 0.278 191 E C -1.372 175.336 176.600 0.180 0.000 0.976 191 E CA -0.676 55.817 56.400 0.154 0.000 0.793 191 E CB 2.271 32.081 29.700 0.184 0.000 1.311 191 E HN 0.719 nan 8.360 nan 0.000 0.460 192 E N 0.158 120.449 120.200 0.151 0.000 2.392 192 E HA 0.667 5.012 4.350 -0.008 0.000 0.279 192 E C -2.086 174.520 176.600 0.009 0.000 0.964 192 E CA -0.954 55.496 56.400 0.083 0.000 0.777 192 E CB 2.284 32.016 29.700 0.054 0.000 1.249 192 E HN 0.568 nan 8.360 nan 0.000 0.449 193 V N 1.855 121.691 119.914 -0.130 0.000 2.925 193 V HA 0.729 4.844 4.120 -0.008 0.000 0.311 193 V C -0.533 175.453 176.094 -0.179 0.000 1.104 193 V CA 0.290 62.474 62.300 -0.193 0.000 0.954 193 V CB 1.583 33.136 31.823 -0.451 0.000 1.022 193 V HN 1.362 nan 8.190 nan 0.000 0.427 194 A N 3.666 126.391 122.820 -0.157 0.000 2.872 194 A HA -0.112 4.203 4.320 -0.008 0.000 0.273 194 A C 0.107 177.569 177.584 -0.202 0.000 1.442 194 A CA 1.525 53.459 52.037 -0.172 0.000 0.801 194 A CB -1.900 17.012 19.000 -0.145 0.000 1.031 194 A HN 0.894 nan 8.150 nan 0.000 0.582 195 E N 0.498 120.574 120.200 -0.205 0.000 2.212 195 E HA 0.422 4.768 4.350 -0.008 0.000 0.268 195 E C -0.041 176.371 176.600 -0.313 0.000 0.902 195 E CA -0.723 55.551 56.400 -0.211 0.000 0.779 195 E CB 0.711 30.339 29.700 -0.120 0.000 1.172 195 E HN 0.563 nan 8.360 nan 0.000 0.409 196 H N 1.366 120.217 119.070 -0.365 0.000 2.929 196 H HA -0.001 4.551 4.556 -0.008 0.000 0.358 196 H C 1.198 176.224 175.328 -0.502 0.000 1.111 196 H CA 0.857 56.570 56.048 -0.558 0.000 1.409 196 H CB 0.797 29.902 29.762 -1.094 0.000 1.373 196 H HN 0.661 nan 8.280 nan 0.000 0.610 197 H N 1.606 120.495 119.070 -0.301 0.000 2.353 197 H HA -0.227 4.325 4.556 -0.008 0.000 0.298 197 H C 1.860 176.820 175.328 -0.613 0.000 1.103 197 H CA 1.942 57.754 56.048 -0.395 0.000 1.293 197 H CB -0.009 29.566 29.762 -0.312 0.000 1.372 197 H HN 0.689 nan 8.280 nan 0.000 0.501 198 Y N -0.883 119.307 120.300 -0.183 0.000 2.274 198 Y HA -0.044 4.501 4.550 -0.008 0.000 0.290 198 Y C 2.467 178.349 175.900 -0.030 0.000 1.145 198 Y CA 0.461 58.490 58.100 -0.119 0.000 1.203 198 Y CB -0.794 37.784 38.460 0.197 0.000 0.984 198 Y HN 0.120 nan 8.280 nan 0.000 0.533 199 A N 0.991 123.726 122.820 -0.141 0.000 1.897 199 A HA -0.064 4.252 4.320 -0.008 0.000 0.215 199 A C 2.316 179.893 177.584 -0.011 0.000 1.181 199 A CA 1.791 53.822 52.037 -0.010 0.000 0.620 199 A CB -1.199 17.759 19.000 -0.070 0.000 0.821 199 A HN 0.339 nan 8.150 nan 0.000 0.443 200 V N 0.492 120.370 119.914 -0.059 0.000 2.343 200 V HA -0.267 3.849 4.120 -0.008 0.000 0.247 200 V C 2.312 178.432 176.094 0.043 0.000 1.051 200 V CA 2.473 64.772 62.300 -0.002 0.000 1.036 200 V CB -0.840 30.990 31.823 0.012 0.000 0.654 200 V HN 0.657 nan 8.190 nan 0.000 0.451 201 D N -0.132 120.271 120.400 0.005 0.000 2.104 201 D HA -0.221 4.414 4.640 -0.008 0.000 0.194 201 D C 2.367 178.769 176.300 0.170 0.000 0.994 201 D CA 1.552 55.666 54.000 0.192 0.000 0.830 201 D CB -0.152 40.780 40.800 0.220 0.000 0.959 201 D HN 0.269 nan 8.370 nan 0.000 0.452 202 R N -0.277 120.297 120.500 0.123 0.000 2.083 202 R HA -0.105 4.230 4.340 -0.008 0.000 0.237 202 R C 2.438 178.792 176.300 0.089 0.000 1.137 202 R CA 1.109 57.263 56.100 0.091 0.000 0.951 202 R CB -0.323 30.036 30.300 0.098 0.000 0.851 202 R HN 0.251 nan 8.270 nan 0.000 0.434 203 L N 0.553 121.817 121.223 0.068 0.000 2.017 203 L HA -0.219 4.116 4.340 -0.008 0.000 0.208 203 L C 2.488 179.393 176.870 0.059 0.000 1.073 203 L CA 1.276 56.157 54.840 0.069 0.000 0.745 203 L CB -0.453 41.639 42.059 0.054 0.000 0.894 203 L HN 0.280 nan 8.230 nan 0.000 0.432 204 L N -1.236 120.014 121.223 0.046 0.000 2.046 204 L HA -0.259 4.076 4.340 -0.008 0.000 0.208 204 L C 2.581 179.320 176.870 -0.218 0.000 1.077 204 L CA 1.301 56.159 54.840 0.030 0.000 0.747 204 L CB -0.603 41.595 42.059 0.231 0.000 0.896 204 L HN 0.192 nan 8.230 nan 0.000 0.432 205 F N 0.457 119.981 119.950 -0.710 0.000 2.095 205 F HA -0.307 4.215 4.527 -0.007 0.000 0.298 205 F C 2.659 178.203 175.800 -0.425 0.000 1.104 205 F CA 2.209 59.574 58.000 -1.059 0.000 1.232 205 F CB -0.409 37.898 39.000 -1.155 0.000 0.987 205 F HN 0.106 nan 8.300 nan 0.000 0.475 206 H N -0.273 118.577 119.070 -0.366 0.000 2.293 206 H HA -0.117 4.434 4.556 -0.008 0.000 0.300 206 H C 2.146 177.295 175.328 -0.298 0.000 1.082 206 H CA 2.654 58.502 56.048 -0.333 0.000 1.308 206 H CB -0.670 29.038 29.762 -0.091 0.000 1.375 206 H HN 0.150 nan 8.280 nan 0.000 0.495 207 V N 0.432 120.220 119.914 -0.210 0.000 2.307 207 V HA -0.274 3.841 4.120 -0.008 0.000 0.245 207 V C 2.748 178.707 176.094 -0.226 0.000 1.045 207 V CA 2.246 64.419 62.300 -0.211 0.000 1.024 207 V CB -1.006 30.786 31.823 -0.051 0.000 0.651 207 V HN 0.830 nan 8.190 nan 0.000 0.449 208 T N -2.394 112.051 114.554 -0.181 0.000 2.746 208 T HA -0.199 4.146 4.350 -0.008 0.000 0.267 208 T C 1.984 176.554 174.700 -0.216 0.000 1.039 208 T CA 1.831 63.858 62.100 -0.122 0.000 1.142 208 T CB -0.559 68.319 68.868 0.017 0.000 0.866 208 T HN 0.393 nan 8.240 nan 0.000 0.444 209 S N 0.704 116.163 115.700 -0.402 0.000 2.359 209 S HA -0.106 4.359 4.470 -0.008 0.000 0.224 209 S C 2.411 176.813 174.600 -0.329 0.000 1.035 209 S CA 1.237 59.179 58.200 -0.429 0.000 1.018 209 S CB -0.901 61.861 63.200 -0.730 0.000 0.876 209 S HN 0.687 nan 8.310 nan 0.000 0.448 210 C N 1.014 120.078 119.300 -0.393 0.000 2.435 210 C HA 0.131 4.586 4.460 -0.008 0.000 0.279 210 C C 2.207 177.074 174.990 -0.204 0.000 1.321 210 C CA 0.430 59.256 59.018 -0.320 0.000 1.752 210 C CB -1.276 26.207 27.740 -0.429 0.000 1.959 210 C HN 0.520 nan 8.230 nan 0.000 0.500 211 L N 0.564 121.680 121.223 -0.177 0.000 2.592 211 L HA 0.108 4.444 4.340 -0.008 0.000 0.227 211 L C 2.610 179.430 176.870 -0.084 0.000 1.127 211 L CA 0.468 55.241 54.840 -0.112 0.000 0.884 211 L CB -0.565 41.441 42.059 -0.088 0.000 1.065 211 L HN 0.251 nan 8.230 nan 0.000 0.457 212 A N 0.732 123.493 122.820 -0.097 0.000 1.948 212 A HA -0.297 4.018 4.320 -0.008 0.000 0.220 212 A C 1.895 179.447 177.584 -0.054 0.000 1.177 212 A CA 2.385 54.380 52.037 -0.070 0.000 0.636 212 A CB -0.891 18.059 19.000 -0.082 0.000 0.815 212 A HN 0.525 nan 8.150 nan 0.000 0.449 213 D N -1.336 119.027 120.400 -0.060 0.000 2.363 213 D HA 0.578 5.213 4.640 -0.008 0.000 0.214 213 D C 1.430 177.707 176.300 -0.039 0.000 1.093 213 D CA 0.769 54.742 54.000 -0.046 0.000 0.837 213 D CB -0.226 40.545 40.800 -0.048 0.000 0.948 213 D HN 0.708 nan 8.370 nan 0.000 0.507 214 A N -0.452 122.343 122.820 -0.041 0.000 2.178 214 A HA 0.517 4.832 4.320 -0.008 0.000 0.211 214 A C 2.290 179.865 177.584 -0.015 0.000 1.157 214 A CA 1.158 53.174 52.037 -0.035 0.000 0.780 214 A CB -0.366 18.606 19.000 -0.046 0.000 0.828 214 A HN 1.492 nan 8.150 nan 0.000 0.476 215 G N 0.516 109.311 108.800 -0.010 0.000 2.246 215 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.273 215 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.273 215 G C 0.233 175.146 174.900 0.020 0.000 1.055 215 G CA 0.345 45.448 45.100 0.005 0.000 0.851 215 G HN 1.371 nan 8.290 nan 0.000 0.500 216 I N -2.934 117.647 120.570 0.018 0.000 2.882 216 I HA 0.660 4.826 4.170 -0.008 0.000 0.286 216 I C 1.497 177.632 176.117 0.030 0.000 1.139 216 I CA -0.156 61.166 61.300 0.037 0.000 1.379 216 I CB 0.762 38.777 38.000 0.026 0.000 1.410 216 I HN 0.161 nan 8.210 nan 0.000 0.594 217 A N 3.525 126.365 122.820 0.033 0.000 1.929 217 A HA 0.456 4.771 4.320 -0.008 0.000 0.216 217 A C 1.236 178.820 177.584 0.000 0.000 1.176 217 A CA 1.217 53.260 52.037 0.010 0.000 0.628 217 A CB -0.943 18.054 19.000 -0.005 0.000 0.816 217 A HN 1.412 nan 8.150 nan 0.000 0.444 218 G N -2.593 106.204 108.800 -0.004 0.000 2.341 218 G HA2 0.412 4.368 3.960 -0.008 0.000 0.293 218 G HA3 0.412 4.368 3.960 -0.008 0.000 0.293 218 G C -1.583 173.291 174.900 -0.044 0.000 1.298 218 G CA -0.268 44.822 45.100 -0.016 0.000 0.868 218 G HN 0.763 nan 8.290 nan 0.000 0.540 219 L N -0.056 121.122 121.223 -0.075 0.000 2.334 219 L HA 0.895 5.230 4.340 -0.008 0.000 0.276 219 L C 0.151 176.835 176.870 -0.309 0.000 1.014 219 L CA -0.876 53.898 54.840 -0.111 0.000 0.815 219 L CB 1.460 43.517 42.059 -0.003 0.000 1.268 219 L HN 0.619 nan 8.230 nan 0.000 0.428 220 R N 3.944 124.291 120.500 -0.255 0.000 2.637 220 R HA 0.534 4.869 4.340 -0.008 0.000 0.291 220 R C -1.546 174.641 176.300 -0.189 0.000 0.963 220 R CA -1.010 54.894 56.100 -0.328 0.000 0.901 220 R CB 2.090 32.258 30.300 -0.220 0.000 1.160 220 R HN 0.438 nan 8.270 nan 0.000 0.457 221 L N 2.400 123.528 121.223 -0.158 0.000 2.262 221 L HA 0.448 4.783 4.340 -0.008 0.000 0.288 221 L C 0.202 177.090 176.870 0.031 0.000 1.035 221 L CA 0.162 55.022 54.840 0.034 0.000 0.820 221 L CB 1.249 43.448 42.059 0.233 0.000 1.204 221 L HN 0.770 nan 8.230 nan 0.000 0.424 222 G N 4.640 113.456 108.800 0.026 0.000 2.494 222 G HA2 0.328 4.283 3.960 -0.008 0.000 0.270 222 G HA3 0.328 4.283 3.960 -0.008 0.000 0.270 222 G C -0.408 174.529 174.900 0.062 0.000 1.423 222 G CA -0.819 44.297 45.100 0.026 0.000 1.055 222 G HN 0.614 nan 8.290 nan 0.000 0.536 223 R N -1.147 119.392 120.500 0.064 0.000 2.340 223 R HA 0.412 4.748 4.340 -0.008 0.000 0.300 223 R C -1.003 175.353 176.300 0.093 0.000 1.069 223 R CA -0.319 55.826 56.100 0.076 0.000 0.984 223 R CB 1.516 31.856 30.300 0.067 0.000 1.003 223 R HN 0.137 nan 8.270 nan 0.000 0.459 224 V N 3.048 123.013 119.914 0.086 0.000 2.378 224 V HA 0.322 4.437 4.120 -0.008 0.000 0.288 224 V C -0.095 176.032 176.094 0.055 0.000 1.016 224 V CA -0.381 61.965 62.300 0.076 0.000 0.840 224 V CB 1.278 33.154 31.823 0.088 0.000 0.994 224 V HN 0.996 nan 8.190 nan 0.000 0.431 225 S N 2.153 117.868 115.700 0.026 0.000 2.697 225 S HA 0.648 5.114 4.470 -0.008 0.000 0.289 225 S C -0.208 174.366 174.600 -0.043 0.000 1.149 225 S CA -0.332 57.874 58.200 0.009 0.000 0.850 225 S CB 1.801 65.028 63.200 0.044 0.000 1.151 225 S HN 0.750 nan 8.310 nan 0.000 0.491 226 D N -0.354 120.019 120.400 -0.044 0.000 2.751 226 D HA -0.137 4.499 4.640 -0.008 0.000 0.233 226 D C -0.441 175.775 176.300 -0.141 0.000 1.149 226 D CA 0.622 54.576 54.000 -0.076 0.000 0.682 226 D CB -1.464 39.295 40.800 -0.069 0.000 1.068 226 D HN 0.593 nan 8.370 nan 0.000 0.429 227 V N 1.104 120.919 119.914 -0.165 0.000 2.485 227 V HA 0.197 4.313 4.120 -0.008 0.000 0.287 227 V C -1.359 174.567 176.094 -0.280 0.000 1.022 227 V CA -0.869 61.259 62.300 -0.286 0.000 1.067 227 V CB 0.782 32.363 31.823 -0.403 0.000 0.967 227 V HN 0.206 nan 8.190 nan 0.000 0.479 228 P HA 0.029 nan 4.420 nan 0.000 0.264 228 P C 0.389 177.586 177.300 -0.172 0.000 1.179 228 P CA 0.322 63.251 63.100 -0.285 0.000 0.763 228 P CB 0.489 31.889 31.700 -0.501 0.000 0.806 229 E N 0.772 120.922 120.200 -0.083 0.000 2.489 229 E HA 0.047 4.392 4.350 -0.008 0.000 0.204 229 E C 0.318 176.926 176.600 0.013 0.000 1.006 229 E CA 0.078 56.456 56.400 -0.035 0.000 0.936 229 E CB 0.084 29.769 29.700 -0.025 0.000 1.002 229 E HN 0.378 nan 8.360 nan 0.000 0.488 230 N N 1.600 120.320 118.700 0.034 0.000 2.279 230 N HA 0.048 4.783 4.740 -0.008 0.000 0.226 230 N C -0.671 174.899 175.510 0.100 0.000 1.126 230 N CA 0.257 53.344 53.050 0.061 0.000 0.846 230 N CB 0.486 39.005 38.487 0.053 0.000 1.050 230 N HN 0.101 nan 8.380 nan 0.000 0.502 231 D N 0.702 121.180 120.400 0.130 0.000 2.312 231 D HA 0.196 4.832 4.640 -0.008 0.000 0.248 231 D C 0.843 177.234 176.300 0.151 0.000 1.086 231 D CA -0.139 53.969 54.000 0.180 0.000 0.948 231 D CB 1.579 42.537 40.800 0.265 0.000 1.162 231 D HN -0.074 nan 8.370 nan 0.000 0.446 232 R N 0.922 121.511 120.500 0.148 0.000 2.784 232 R HA 0.204 4.539 4.340 -0.008 0.000 0.266 232 R C -1.965 174.434 176.300 0.165 0.000 1.044 232 R CA -1.020 55.153 56.100 0.122 0.000 1.151 232 R CB -0.349 30.004 30.300 0.087 0.000 1.037 232 R HN 0.170 nan 8.270 nan 0.000 0.478 233 P HA -0.121 nan 4.420 nan 0.000 0.261 233 P C -0.216 177.192 177.300 0.181 0.000 1.183 233 P CA 0.386 63.576 63.100 0.150 0.000 0.761 233 P CB 0.262 32.010 31.700 0.080 0.000 0.785 234 F N 2.768 122.790 119.950 0.120 0.000 2.163 234 F HA 0.089 4.612 4.527 -0.007 0.000 0.297 234 F C 1.798 177.619 175.800 0.036 0.000 1.094 234 F CA 2.243 60.308 58.000 0.109 0.000 1.290 234 F CB -0.148 38.933 39.000 0.136 0.000 1.017 234 F HN 0.519 nan 8.300 nan 0.000 0.483 235 G N -1.231 107.578 108.800 0.015 0.000 2.296 235 G HA2 -0.136 3.819 3.960 -0.008 0.000 0.188 235 G HA3 -0.136 3.819 3.960 -0.008 0.000 0.188 235 G C -0.025 174.856 174.900 -0.033 0.000 1.000 235 G CA -0.229 44.815 45.100 -0.094 0.000 0.672 235 G HN 0.937 nan 8.290 nan 0.000 0.483 236 C N -0.268 119.079 119.300 0.078 0.000 3.306 236 C HA 0.884 5.340 4.460 -0.008 0.000 0.335 236 C C 0.588 175.586 174.990 0.013 0.000 1.382 236 C CA -0.002 59.036 59.018 0.034 0.000 1.254 236 C CB 1.157 28.898 27.740 0.002 0.000 1.555 236 C HN 1.677 nan 8.230 nan 0.000 0.463 237 S N 0.731 116.404 115.700 -0.045 0.000 2.614 237 S HA 0.427 4.892 4.470 -0.008 0.000 0.265 237 S C 0.920 175.453 174.600 -0.111 0.000 1.303 237 S CA 0.128 58.268 58.200 -0.100 0.000 1.000 237 S CB 0.972 64.142 63.200 -0.049 0.000 0.935 237 S HN 1.338 nan 8.310 nan 0.000 0.551 238 V N 1.336 121.168 119.914 -0.135 0.000 2.392 238 V HA -0.171 3.944 4.120 -0.008 0.000 0.249 238 V C 2.771 178.878 176.094 0.022 0.000 1.059 238 V CA 2.395 64.666 62.300 -0.048 0.000 1.051 238 V CB -1.226 30.608 31.823 0.018 0.000 0.658 238 V HN 1.052 nan 8.190 nan 0.000 0.455 239 E N 0.218 120.425 120.200 0.012 0.000 2.072 239 E HA -0.165 4.180 4.350 -0.008 0.000 0.191 239 E C 1.210 177.747 176.600 -0.105 0.000 0.985 239 E CA 0.635 57.029 56.400 -0.011 0.000 0.801 239 E CB 0.053 29.750 29.700 -0.005 0.000 0.750 239 E HN 0.745 nan 8.360 nan 0.000 0.452 243 R N -0.247 120.163 120.500 -0.150 0.000 2.081 243 R HA -0.147 4.189 4.340 -0.008 0.000 0.235 243 R C 2.073 178.360 176.300 -0.022 0.000 1.131 243 R CA 1.928 57.890 56.100 -0.230 0.000 0.960 243 R CB -0.521 29.524 30.300 -0.424 0.000 0.856 243 R HN 0.784 nan 8.270 nan 0.000 0.436 244 H N -0.344 118.640 119.070 -0.143 0.000 2.290 244 H HA -0.189 4.362 4.556 -0.008 0.000 0.298 244 H C 1.672 176.928 175.328 -0.119 0.000 1.087 244 H CA 2.228 58.147 56.048 -0.215 0.000 1.291 244 H CB -0.300 29.185 29.762 -0.462 0.000 1.369 244 H HN 0.260 nan 8.280 nan 0.000 0.492 245 W N -0.610 120.741 121.300 0.086 0.000 2.418 245 W HA -0.074 4.581 4.660 -0.008 0.000 0.292 245 W C 2.906 179.429 176.519 0.007 0.000 1.213 245 W CA 0.525 57.889 57.345 0.032 0.000 1.283 245 W CB -0.588 28.966 29.460 0.156 0.000 1.119 245 W HN 0.224 nan 8.180 nan 0.000 0.542 246 C N -0.989 118.470 119.300 0.266 0.000 2.413 246 C HA -0.259 4.196 4.460 -0.008 0.000 0.276 246 C C 2.594 177.662 174.990 0.130 0.000 1.248 246 C CA 1.705 60.841 59.018 0.197 0.000 1.742 246 C CB -1.629 26.273 27.740 0.269 0.000 2.017 246 C HN 0.477 nan 8.230 nan 0.000 0.481 247 H N 0.972 120.051 119.070 0.016 0.000 2.319 247 H HA -0.108 4.443 4.556 -0.008 0.000 0.299 247 H C 2.394 177.701 175.328 -0.035 0.000 1.092 247 H CA 1.876 57.909 56.048 -0.025 0.000 1.302 247 H CB -0.224 29.495 29.762 -0.071 0.000 1.373 247 H HN 0.358 nan 8.280 nan 0.000 0.497 248 R N -0.291 120.070 120.500 -0.231 0.000 2.096 248 R HA -0.019 4.316 4.340 -0.008 0.000 0.235 248 R C 2.325 178.549 176.300 -0.127 0.000 1.127 248 R CA 1.042 57.005 56.100 -0.229 0.000 0.968 248 R CB -0.182 30.088 30.300 -0.048 0.000 0.861 248 R HN 0.437 nan 8.270 nan 0.000 0.440 249 A N 0.016 122.809 122.820 -0.044 0.000 2.178 249 A HA 0.203 4.518 4.320 -0.008 0.000 0.211 249 A C 1.344 178.899 177.584 -0.049 0.000 1.157 249 A CA 0.717 52.732 52.037 -0.036 0.000 0.780 249 A CB 0.037 19.031 19.000 -0.011 0.000 0.828 249 A HN 0.433 nan 8.150 nan 0.000 0.476 250 G N -0.607 108.154 108.800 -0.065 0.000 2.198 250 G HA2 -0.217 3.739 3.960 -0.008 0.000 0.257 250 G HA3 -0.217 3.739 3.960 -0.008 0.000 0.257 250 G C -0.063 174.841 174.900 0.006 0.000 1.042 250 G CA 0.384 45.461 45.100 -0.038 0.000 0.791 250 G HN 0.477 nan 8.290 nan 0.000 0.502 251 I N 0.961 121.552 120.570 0.035 0.000 2.354 251 I HA 0.576 4.741 4.170 -0.008 0.000 0.292 251 I C 0.967 177.140 176.117 0.094 0.000 0.989 251 I CA -0.676 60.657 61.300 0.054 0.000 1.188 251 I CB 1.748 39.784 38.000 0.059 0.000 1.342 251 I HN 0.305 nan 8.210 nan 0.000 0.457 252 A N 6.473 129.338 122.820 0.076 0.000 2.488 252 A HA 0.171 4.486 4.320 -0.008 0.000 0.249 252 A C -0.643 177.015 177.584 0.124 0.000 1.083 252 A CA 0.117 52.211 52.037 0.096 0.000 0.768 252 A CB -0.087 18.945 19.000 0.053 0.000 1.017 252 A HN 0.591 nan 8.150 nan 0.000 0.496 253 F N 3.544 123.518 119.950 0.039 0.000 2.390 253 F HA 0.399 4.922 4.527 -0.007 0.000 0.361 253 F C 0.597 176.413 175.800 0.027 0.000 1.124 253 F CA -0.555 57.469 58.000 0.039 0.000 1.149 253 F CB 0.677 39.706 39.000 0.048 0.000 1.160 253 F HN 0.493 nan 8.300 nan 0.000 0.501 254 L N 5.593 126.590 121.223 -0.377 0.000 2.529 254 L HA 0.370 4.706 4.340 -0.008 0.000 0.223 254 L C 1.258 177.977 176.870 -0.251 0.000 1.113 254 L CA 0.540 55.246 54.840 -0.223 0.000 0.861 254 L CB -0.858 41.093 42.059 -0.179 0.000 1.012 254 L HN 0.930 nan 8.230 nan 0.000 0.461 255 G N 0.138 108.609 108.800 -0.549 0.000 2.295 255 G HA2 -0.143 3.813 3.960 -0.008 0.000 0.195 255 G HA3 -0.143 3.813 3.960 -0.008 0.000 0.195 255 G C -0.290 174.444 174.900 -0.277 0.000 1.269 255 G CA -0.275 44.696 45.100 -0.214 0.000 1.170 255 G HN 0.115 nan 8.290 nan 0.000 0.511 256 T N -1.517 112.990 114.554 -0.079 0.000 2.936 256 T HA 0.947 5.293 4.350 -0.008 0.000 0.282 256 T C 0.173 174.829 174.700 -0.073 0.000 1.003 256 T CA 0.678 62.752 62.100 -0.045 0.000 1.005 256 T CB 1.769 70.654 68.868 0.029 0.000 1.097 256 T HN 2.365 nan 8.240 nan 0.000 0.532 257 A N 0.355 123.141 122.820 -0.057 0.000 2.454 257 A HA 0.621 4.936 4.320 -0.008 0.000 0.302 257 A C -0.632 176.924 177.584 -0.047 0.000 1.079 257 A CA -0.749 51.246 52.037 -0.071 0.000 0.731 257 A CB 1.663 20.601 19.000 -0.102 0.000 1.299 257 A HN 0.802 nan 8.150 nan 0.000 0.413 258 D N 1.782 122.149 120.400 -0.054 0.000 2.943 258 D HA 0.396 5.032 4.640 -0.008 0.000 0.249 258 D C -0.244 176.026 176.300 -0.050 0.000 1.231 258 D CA 0.126 54.103 54.000 -0.037 0.000 0.979 258 D CB -0.625 40.157 40.800 -0.031 0.000 1.053 258 D HN 0.535 nan 8.370 nan 0.000 0.504 259 I N -2.239 118.301 120.570 -0.049 0.000 2.934 259 I HA 0.971 5.136 4.170 -0.008 0.000 0.306 259 I C 0.006 176.123 176.117 0.001 0.000 1.110 259 I CA -0.879 60.395 61.300 -0.044 0.000 1.019 259 I CB 2.523 40.440 38.000 -0.138 0.000 1.227 259 I HN 0.097 nan 8.210 nan 0.000 0.434 260 G N 1.565 110.366 108.800 0.003 0.000 2.313 260 G HA2 0.246 4.201 3.960 -0.008 0.000 0.296 260 G HA3 0.246 4.201 3.960 -0.008 0.000 0.296 260 G C -1.955 172.960 174.900 0.025 0.000 1.356 260 G CA -0.949 44.195 45.100 0.073 0.000 0.833 260 G HN 0.815 nan 8.290 nan 0.000 0.552 261 H N 1.173 120.294 119.070 0.085 0.000 2.923 261 H HA 0.484 5.036 4.556 -0.007 0.000 0.251 261 H C -0.286 175.090 175.328 0.080 0.000 1.741 261 H CA 0.759 56.900 56.048 0.156 0.000 1.387 261 H CB -0.019 29.860 29.762 0.195 0.000 1.740 261 H HN 0.700 nan 8.280 nan 0.000 0.544 262 D N -2.082 118.345 120.400 0.044 0.000 2.692 262 D HA 0.061 4.696 4.640 -0.008 0.000 0.290 262 D C 0.643 176.938 176.300 -0.009 0.000 1.281 262 D CA -0.749 53.276 54.000 0.041 0.000 0.804 262 D CB 0.530 41.356 40.800 0.043 0.000 1.331 262 D HN 0.001 nan 8.370 nan 0.000 0.432 263 V N -2.662 117.262 119.914 0.017 0.000 3.217 263 V HA 0.077 4.193 4.120 -0.008 0.000 0.264 263 V C 0.375 176.467 176.094 -0.002 0.000 1.135 263 V CA 1.220 63.529 62.300 0.015 0.000 1.142 263 V CB -0.539 31.307 31.823 0.039 0.000 0.754 263 V HN 0.495 nan 8.190 nan 0.000 0.484 264 D N 0.491 120.885 120.400 -0.010 0.000 2.339 264 D HA 0.091 4.726 4.640 -0.008 0.000 0.217 264 D C 0.682 176.959 176.300 -0.038 0.000 1.050 264 D CA 0.119 54.112 54.000 -0.012 0.000 0.856 264 D CB -0.388 40.413 40.800 0.001 0.000 0.922 264 D HN 0.511 nan 8.370 nan 0.000 0.518 265 N N 2.245 120.897 118.700 -0.080 0.000 2.365 265 N HA -0.095 4.640 4.740 -0.008 0.000 0.265 265 N C 0.011 175.468 175.510 -0.087 0.000 1.288 265 N CA 0.307 53.285 53.050 -0.119 0.000 0.869 265 N CB 0.365 38.671 38.487 -0.302 0.000 1.071 265 N HN -0.132 nan 8.380 nan 0.000 0.480 266 R N 3.013 123.484 120.500 -0.048 0.000 2.549 266 R HA 0.428 4.763 4.340 -0.008 0.000 0.267 266 R C 0.187 176.463 176.300 -0.040 0.000 1.045 266 R CA -0.806 55.264 56.100 -0.051 0.000 1.115 266 R CB 0.530 30.799 30.300 -0.051 0.000 1.121 266 R HN 0.551 nan 8.270 nan 0.000 0.543 267 I N 1.074 121.573 120.570 -0.118 0.000 2.395 267 I HA 0.140 4.306 4.170 -0.008 0.000 0.289 267 I C -0.138 175.846 176.117 -0.222 0.000 1.023 267 I CA -0.420 60.739 61.300 -0.234 0.000 1.350 267 I CB 1.157 38.858 38.000 -0.498 0.000 1.409 267 I HN 0.005 nan 8.210 nan 0.000 0.507 268 V N 7.909 127.726 119.914 -0.161 0.000 2.385 268 V HA 0.265 4.380 4.120 -0.008 0.000 0.277 268 V C -2.445 173.610 176.094 -0.066 0.000 1.012 268 V CA -1.617 60.606 62.300 -0.128 0.000 0.832 268 V CB 1.267 32.997 31.823 -0.155 0.000 1.028 268 V HN 0.568 nan 8.190 nan 0.000 0.436 269 P HA 0.243 nan 4.420 nan 0.000 0.276 269 P C -0.532 176.818 177.300 0.083 0.000 1.235 269 P CA -0.177 62.896 63.100 -0.045 0.000 0.772 269 P CB 0.296 31.982 31.700 -0.023 0.000 0.871 270 F N 3.207 122.985 119.950 -0.287 0.000 2.467 270 F HA 0.474 4.996 4.527 -0.008 0.000 0.362 270 F C 1.544 177.065 175.800 -0.465 0.000 1.090 270 F CA 0.379 58.060 58.000 -0.532 0.000 1.202 270 F CB -0.638 37.813 39.000 -0.915 0.000 1.113 270 F HN 0.630 nan 8.300 nan 0.000 0.541 271 G N 0.000 108.727 108.800 -0.121 0.000 5.446 271 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 271 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 271 G CA 0.000 45.155 45.100 0.092 0.000 0.502 271 G HN 0.000 nan 8.290 nan 0.000 0.925