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 3cog_1_D DATA FIRST_RESID 10 DATA SEQUENCE GFLPHFQHFA TQAIHVGQDP EQWTSRAVVP PISLSTTFKQ GAPGQHSGFE DATA SEQUENCE YSRSGNPTRN CLEKAVAALD GAKYCLAFAS GLAATVTITH LLKAGDQIIC DATA SEQUENCE MDDVYGGTNR YFRQVASEFG LKISFVDCSK IKLLEAAITP ETKLVWIETP DATA SEQUENCE TNPTQKVIDI EGCAHIVHKH GDIILVVDNT FMSPYFQRPL ALGADISMYS DATA SEQUENCE ATKYMNGHSD VVMGLVSVNC ESLHNRLRFL QNSLGAVPSP IDCYLCNRGL DATA SEQUENCE KTLHVRMEKH FKNGMAVAQF LESNPWVEKV IYPGLPSHPQ HELVKRQCTG DATA SEQUENCE CTGMVTFYIK GTLQHAEIFL KNLKLFTLAE SLGGFESLAE LPAIMTHASV DATA SEQUENCE LKNDRDVLGI SDTLIRLSVG LEDEEDLLED LDQALKAAHP PS 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 10 G C 0.000 174.821 174.900 -0.132 0.000 0.946 10 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 11 F N 1.508 121.406 119.950 -0.088 0.000 2.440 11 F HA 0.523 5.050 4.527 -0.001 0.000 0.323 11 F C 1.376 177.074 175.800 -0.171 0.000 1.192 11 F CA -0.547 57.365 58.000 -0.147 0.000 1.252 11 F CB 0.553 39.450 39.000 -0.172 0.000 1.214 11 F HN -0.174 nan 8.300 nan 0.000 0.578 12 L N 3.039 124.260 121.223 -0.003 0.000 2.559 12 L HA 0.020 4.359 4.340 -0.001 0.000 0.282 12 L C -2.035 174.710 176.870 -0.207 0.000 1.232 12 L CA -1.492 53.290 54.840 -0.097 0.000 0.885 12 L CB -0.231 41.762 42.059 -0.111 0.000 1.131 12 L HN 0.310 nan 8.230 nan 0.000 0.498 13 P HA 0.004 nan 4.420 nan 0.000 0.268 13 P C -0.334 176.731 177.300 -0.391 0.000 1.208 13 P CA -0.071 62.914 63.100 -0.192 0.000 0.777 13 P CB 0.312 31.965 31.700 -0.079 0.000 0.875 14 H N 1.289 120.170 119.070 -0.315 0.000 2.852 14 H HA 0.056 4.611 4.556 -0.001 0.000 0.362 14 H C 0.308 175.394 175.328 -0.404 0.000 1.122 14 H CA 0.628 56.360 56.048 -0.527 0.000 1.419 14 H CB -0.008 29.536 29.762 -0.364 0.000 1.401 14 H HN 0.356 nan 8.280 nan 0.000 0.609 15 F N 1.166 121.112 119.950 -0.006 0.000 2.504 15 F HA 0.021 4.547 4.527 -0.002 0.000 0.369 15 F C 1.451 177.292 175.800 0.068 0.000 1.082 15 F CA -0.062 57.965 58.000 0.045 0.000 1.216 15 F CB 0.374 39.444 39.000 0.116 0.000 1.108 15 F HN 0.338 nan 8.300 nan 0.000 0.554 16 Q N 3.401 123.309 119.800 0.180 0.000 2.337 16 Q HA -0.008 4.331 4.340 -0.001 0.000 0.270 16 Q C 0.097 176.090 176.000 -0.012 0.000 1.002 16 Q CA 0.059 55.815 55.803 -0.078 0.000 0.888 16 Q CB 0.274 28.871 28.738 -0.235 0.000 1.222 16 Q HN 0.732 nan 8.270 nan 0.000 0.400 17 H N 1.607 120.766 119.070 0.149 0.000 3.237 17 H HA -0.248 4.307 4.556 -0.002 0.000 0.231 17 H C 0.506 175.903 175.328 0.116 0.000 1.148 17 H CA 1.071 57.179 56.048 0.101 0.000 1.155 17 H CB -1.993 27.800 29.762 0.052 0.000 1.210 17 H HN 0.784 nan 8.280 nan 0.000 0.317 18 F N 1.309 121.339 119.950 0.134 0.000 2.095 18 F HA -0.094 4.432 4.527 -0.002 0.000 0.298 18 F C 2.458 178.259 175.800 0.002 0.000 1.104 18 F CA 2.220 60.292 58.000 0.120 0.000 1.232 18 F CB -0.085 39.051 39.000 0.226 0.000 0.987 18 F HN 0.270 nan 8.300 nan 0.000 0.475 19 A N -0.530 122.386 122.820 0.159 0.000 1.873 19 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 19 A C 2.156 179.659 177.584 -0.135 0.000 1.186 19 A CA 2.235 54.114 52.037 -0.264 0.000 0.616 19 A CB -1.432 17.295 19.000 -0.454 0.000 0.823 19 A HN 0.421 nan 8.150 nan 0.000 0.442 20 T N 0.223 114.787 114.554 0.016 0.000 2.665 20 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 20 T C 2.078 176.833 174.700 0.093 0.000 1.035 20 T CA 1.931 64.094 62.100 0.105 0.000 1.151 20 T CB -0.323 68.611 68.868 0.110 0.000 0.862 20 T HN 0.619 nan 8.240 nan 0.000 0.438 21 Q N 0.337 120.134 119.800 -0.004 0.000 2.119 21 Q HA 0.062 4.401 4.340 -0.001 0.000 0.201 21 Q C 2.738 178.650 176.000 -0.147 0.000 0.972 21 Q CA 1.159 56.920 55.803 -0.071 0.000 0.847 21 Q CB -0.292 28.373 28.738 -0.122 0.000 0.903 21 Q HN 0.557 nan 8.270 nan 0.000 0.433 22 A N 0.772 123.446 122.820 -0.243 0.000 1.940 22 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 22 A C 1.943 179.440 177.584 -0.144 0.000 1.176 22 A CA 1.204 53.100 52.037 -0.234 0.000 0.631 22 A CB -0.454 18.415 19.000 -0.218 0.000 0.814 22 A HN 0.315 nan 8.150 nan 0.000 0.446 23 I N -2.147 118.344 120.570 -0.132 0.000 2.716 23 I HA -0.066 4.104 4.170 -0.001 0.000 0.259 23 I C 2.092 177.983 176.117 -0.376 0.000 1.172 23 I CA 0.789 61.955 61.300 -0.223 0.000 1.478 23 I CB -0.094 37.775 38.000 -0.217 0.000 1.104 23 I HN 0.380 nan 8.210 nan 0.000 0.439 24 H N -0.920 118.120 119.070 -0.049 0.000 2.800 24 H HA 0.307 4.862 4.556 -0.001 0.000 0.257 24 H C 0.590 175.896 175.328 -0.038 0.000 0.967 24 H CA 0.152 56.181 56.048 -0.033 0.000 1.192 24 H CB 0.610 30.351 29.762 -0.036 0.000 1.441 24 H HN -0.060 nan 8.280 nan 0.000 0.461 25 V N 1.623 121.558 119.914 0.035 0.000 2.585 25 V HA 0.170 4.289 4.120 -0.001 0.000 0.296 25 V C 1.453 177.546 176.094 -0.002 0.000 1.035 25 V CA 1.367 63.664 62.300 -0.005 0.000 1.084 25 V CB 0.701 32.494 31.823 -0.050 0.000 0.953 25 V HN 0.827 nan 8.190 nan 0.000 0.483 26 G N 3.985 112.791 108.800 0.010 0.000 2.184 26 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.264 26 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.264 26 G C 0.517 175.473 174.900 0.093 0.000 0.975 26 G CA 0.411 45.534 45.100 0.039 0.000 0.642 26 G HN 0.655 nan 8.290 nan 0.000 0.536 27 Q N 0.366 120.217 119.800 0.086 0.000 2.179 27 Q HA 0.188 4.527 4.340 -0.001 0.000 0.213 27 Q C 0.128 176.219 176.000 0.152 0.000 0.833 27 Q CA -0.175 55.714 55.803 0.143 0.000 0.990 27 Q CB 0.596 29.368 28.738 0.058 0.000 1.132 27 Q HN 0.553 nan 8.270 nan 0.000 0.493 28 D N 2.716 123.155 120.400 0.065 0.000 2.472 28 D HA 0.005 4.644 4.640 -0.001 0.000 0.248 28 D C -1.602 174.678 176.300 -0.033 0.000 1.174 28 D CA -1.564 52.442 54.000 0.010 0.000 0.883 28 D CB 1.426 42.185 40.800 -0.068 0.000 1.149 28 D HN -0.067 nan 8.370 nan 0.000 0.488 29 P HA -0.101 nan 4.420 nan 0.000 0.222 29 P C 0.738 178.014 177.300 -0.039 0.000 1.147 29 P CA 0.750 63.917 63.100 0.112 0.000 0.790 29 P CB 0.288 32.062 31.700 0.124 0.000 0.780 30 E N -0.261 119.871 120.200 -0.114 0.000 2.418 30 E HA -0.129 4.220 4.350 -0.001 0.000 0.197 30 E C 1.764 178.202 176.600 -0.269 0.000 1.026 30 E CA 0.651 56.971 56.400 -0.133 0.000 0.862 30 E CB -0.324 29.317 29.700 -0.098 0.000 0.799 30 E HN 0.516 nan 8.360 nan 0.000 0.518 31 Q N -0.680 118.779 119.800 -0.568 0.000 2.224 31 Q HA -0.119 4.220 4.340 -0.001 0.000 0.203 31 Q C 0.103 175.625 176.000 -0.796 0.000 0.970 31 Q CA 0.939 56.190 55.803 -0.921 0.000 0.865 31 Q CB 0.020 27.705 28.738 -1.755 0.000 0.922 31 Q HN 0.258 nan 8.270 nan 0.000 0.445 32 W N -0.521 120.801 121.300 0.036 0.000 2.606 32 W HA 0.215 4.874 4.660 -0.001 0.000 0.332 32 W C 1.340 177.875 176.519 0.026 0.000 1.052 32 W CA -0.640 56.725 57.345 0.033 0.000 1.223 32 W CB 0.809 30.285 29.460 0.027 0.000 1.383 32 W HN -0.101 nan 8.180 nan 0.000 0.524 33 T N -2.817 111.888 114.554 0.253 0.000 2.881 33 T HA -0.235 4.114 4.350 -0.001 0.000 0.270 33 T C 1.737 176.517 174.700 0.133 0.000 1.068 33 T CA 1.670 63.858 62.100 0.145 0.000 1.131 33 T CB -0.531 68.407 68.868 0.117 0.000 0.871 33 T HN 0.453 nan 8.240 nan 0.000 0.479 34 S N 1.333 117.133 115.700 0.166 0.000 2.481 34 S HA -0.003 4.466 4.470 -0.001 0.000 0.231 34 S C 1.078 175.756 174.600 0.129 0.000 0.996 34 S CA 0.018 58.289 58.200 0.119 0.000 0.942 34 S CB -0.500 62.751 63.200 0.086 0.000 0.768 34 S HN 0.483 nan 8.310 nan 0.000 0.520 35 R N 0.380 120.993 120.500 0.188 0.000 3.758 35 R HA -0.128 4.211 4.340 -0.001 0.000 0.299 35 R C 0.349 176.763 176.300 0.191 0.000 1.182 35 R CA 0.767 56.971 56.100 0.174 0.000 0.809 35 R CB -3.089 27.270 30.300 0.097 0.000 1.249 35 R HN 0.772 nan 8.270 nan 0.000 0.497 36 A N 0.406 123.362 122.820 0.227 0.000 2.584 36 A HA 0.181 4.500 4.320 -0.001 0.000 0.239 36 A C 1.710 179.423 177.584 0.214 0.000 1.043 36 A CA 0.562 52.689 52.037 0.151 0.000 0.756 36 A CB 0.458 19.461 19.000 0.005 0.000 0.963 36 A HN 0.114 nan 8.150 nan 0.000 0.511 37 V N 3.208 123.199 119.914 0.128 0.000 2.809 37 V HA -0.076 4.043 4.120 -0.001 0.000 0.256 37 V C 0.751 176.914 176.094 0.115 0.000 1.080 37 V CA 1.310 63.683 62.300 0.122 0.000 1.102 37 V CB -0.128 31.742 31.823 0.078 0.000 0.705 37 V HN 0.588 nan 8.190 nan 0.000 0.475 38 V N 1.195 121.162 119.914 0.089 0.000 2.417 38 V HA 0.375 4.494 4.120 -0.001 0.000 0.291 38 V C -2.425 173.687 176.094 0.030 0.000 1.024 38 V CA -2.044 60.307 62.300 0.085 0.000 0.861 38 V CB 1.475 33.355 31.823 0.095 0.000 0.985 38 V HN 0.234 nan 8.190 nan 0.000 0.436 39 P HA 0.161 nan 4.420 nan 0.000 0.265 39 P C -2.529 174.548 177.300 -0.373 0.000 1.193 39 P CA -0.631 62.337 63.100 -0.220 0.000 0.765 39 P CB -0.148 31.625 31.700 0.121 0.000 0.823 40 P HA 0.132 nan 4.420 nan 0.000 0.272 40 P C -0.286 176.767 177.300 -0.411 0.000 1.230 40 P CA 0.124 62.900 63.100 -0.541 0.000 0.788 40 P CB 0.369 31.710 31.700 -0.599 0.000 0.949 41 I N 0.657 121.007 120.570 -0.368 0.000 2.294 41 I HA 0.107 4.276 4.170 -0.001 0.000 0.295 41 I C 0.715 176.699 176.117 -0.223 0.000 1.098 41 I CA -0.071 61.063 61.300 -0.277 0.000 1.277 41 I CB 0.214 38.017 38.000 -0.328 0.000 1.434 41 I HN 0.207 nan 8.210 nan 0.000 0.498 42 S N 6.835 122.424 115.700 -0.184 0.000 2.399 42 S HA 0.383 4.852 4.470 -0.001 0.000 0.301 42 S C 0.997 175.519 174.600 -0.130 0.000 1.093 42 S CA -0.663 57.447 58.200 -0.149 0.000 1.077 42 S CB 0.449 63.582 63.200 -0.112 0.000 0.980 42 S HN 0.595 nan 8.310 nan 0.000 0.494 43 L N 3.569 124.707 121.223 -0.143 0.000 2.446 43 L HA 0.159 4.498 4.340 -0.001 0.000 0.219 43 L C 1.530 178.292 176.870 -0.180 0.000 1.116 43 L CA -0.046 54.710 54.840 -0.140 0.000 0.844 43 L CB -0.417 41.566 42.059 -0.127 0.000 0.970 43 L HN 0.574 nan 8.230 nan 0.000 0.457 44 S N 0.483 116.043 115.700 -0.232 0.000 2.593 44 S HA -0.075 4.394 4.470 -0.001 0.000 0.300 44 S C 1.552 175.879 174.600 -0.454 0.000 1.267 44 S CA 0.376 58.360 58.200 -0.361 0.000 1.065 44 S CB 0.621 63.521 63.200 -0.500 0.000 0.807 44 S HN 0.474 nan 8.310 nan 0.000 0.499 45 T N 1.831 116.150 114.554 -0.391 0.000 3.043 45 T HA 0.159 4.508 4.350 -0.001 0.000 0.263 45 T C 0.909 175.342 174.700 -0.445 0.000 1.094 45 T CA 0.836 62.702 62.100 -0.391 0.000 1.127 45 T CB -0.047 68.664 68.868 -0.262 0.000 0.905 45 T HN 0.562 nan 8.240 nan 0.000 0.490 46 T N -0.003 114.196 114.554 -0.591 0.000 2.812 46 T HA 0.642 4.991 4.350 -0.001 0.000 0.294 46 T C -2.262 171.937 174.700 -0.834 0.000 1.159 46 T CA -0.958 60.893 62.100 -0.414 0.000 1.008 46 T CB 1.267 70.128 68.868 -0.011 0.000 1.289 46 T HN 0.154 nan 8.240 nan 0.000 0.514 47 F N 1.328 121.326 119.950 0.080 0.000 2.596 47 F HA 0.495 5.021 4.527 -0.001 0.000 0.311 47 F C -0.080 175.770 175.800 0.082 0.000 1.116 47 F CA -1.122 56.930 58.000 0.086 0.000 0.957 47 F CB 1.860 40.946 39.000 0.144 0.000 1.250 47 F HN 0.438 nan 8.300 nan 0.000 0.444 48 K N 2.932 123.457 120.400 0.209 0.000 2.412 48 K HA 0.240 4.559 4.320 -0.001 0.000 0.281 48 K C -0.720 175.969 176.600 0.148 0.000 1.027 48 K CA -0.083 56.288 56.287 0.140 0.000 0.989 48 K CB 0.621 33.179 32.500 0.098 0.000 0.935 48 K HN 0.741 nan 8.250 nan 0.000 0.475 49 Q N 2.206 122.073 119.800 0.111 0.000 2.266 49 Q HA 0.215 4.554 4.340 -0.001 0.000 0.261 49 Q C 0.995 177.032 176.000 0.061 0.000 0.985 49 Q CA -0.552 55.303 55.803 0.088 0.000 0.873 49 Q CB 1.858 30.644 28.738 0.080 0.000 1.306 49 Q HN 0.948 nan 8.270 nan 0.000 0.447 50 G N 0.954 109.784 108.800 0.049 0.000 2.403 50 G HA2 0.165 4.124 3.960 -0.001 0.000 0.216 50 G HA3 0.165 4.124 3.960 -0.001 0.000 0.216 50 G C 0.175 175.092 174.900 0.029 0.000 1.154 50 G CA 0.811 45.933 45.100 0.036 0.000 0.784 50 G HN 0.652 nan 8.290 nan 0.000 0.538 51 A N -0.798 122.039 122.820 0.029 0.000 2.604 51 A HA 0.698 5.017 4.320 -0.001 0.000 0.295 51 A C -3.029 174.570 177.584 0.025 0.000 1.067 51 A CA -1.141 50.910 52.037 0.023 0.000 0.683 51 A CB 1.055 20.065 19.000 0.017 0.000 1.281 51 A HN -0.009 nan 8.150 nan 0.000 0.407 52 P HA 0.393 nan 4.420 nan 0.000 0.266 52 P C 0.576 177.887 177.300 0.018 0.000 1.195 52 P CA 1.865 64.978 63.100 0.022 0.000 0.768 52 P CB 0.521 32.231 31.700 0.017 0.000 0.838 53 G N 1.555 110.366 108.800 0.018 0.000 2.540 53 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.260 53 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.260 53 G C -0.569 174.337 174.900 0.010 0.000 0.993 53 G CA -0.493 44.615 45.100 0.013 0.000 1.327 53 G HN 0.654 nan 8.290 nan 0.000 0.485 54 Q N 0.096 119.903 119.800 0.010 0.000 2.337 54 Q HA 0.505 4.844 4.340 -0.001 0.000 0.264 54 Q C 0.847 176.842 176.000 -0.009 0.000 1.007 54 Q CA -0.031 55.775 55.803 0.005 0.000 0.727 54 Q CB 0.748 29.494 28.738 0.014 0.000 1.256 54 Q HN 1.267 nan 8.270 nan 0.000 0.467 55 H N 1.423 120.485 119.070 -0.014 0.000 3.068 55 H HA 0.267 4.822 4.556 -0.001 0.000 0.297 55 H C 0.004 175.305 175.328 -0.046 0.000 1.135 55 H CA 0.691 56.724 56.048 -0.026 0.000 1.207 55 H CB -0.238 29.512 29.762 -0.020 0.000 1.307 55 H HN 0.444 nan 8.280 nan 0.000 0.624 56 S N -0.920 114.745 115.700 -0.057 0.000 2.548 56 S HA 0.594 5.063 4.470 -0.001 0.000 0.278 56 S C 0.217 174.749 174.600 -0.113 0.000 1.150 56 S CA 0.222 58.372 58.200 -0.084 0.000 0.907 56 S CB 1.079 64.247 63.200 -0.053 0.000 1.108 56 S HN 2.191 nan 8.310 nan 0.000 0.459 57 G N 1.640 110.317 108.800 -0.206 0.000 2.877 57 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.279 57 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.279 57 G C -0.658 174.016 174.900 -0.377 0.000 1.431 57 G CA -0.387 44.538 45.100 -0.290 0.000 0.883 57 G HN 1.121 nan 8.290 nan 0.000 0.547 58 F N 0.602 120.372 119.950 -0.300 0.000 2.459 58 F HA 0.469 4.995 4.527 -0.001 0.000 0.346 58 F C 1.767 177.386 175.800 -0.301 0.000 1.128 58 F CA 0.593 58.260 58.000 -0.556 0.000 1.268 58 F CB 1.129 39.262 39.000 -1.446 0.000 1.161 58 F HN 0.648 nan 8.300 nan 0.000 0.583 59 E N 0.455 120.717 120.200 0.103 0.000 2.406 59 E HA 0.070 4.419 4.350 -0.001 0.000 0.204 59 E C -1.180 175.757 176.600 0.561 0.000 0.820 59 E CA 0.118 56.700 56.400 0.303 0.000 1.136 59 E CB 0.895 30.705 29.700 0.183 0.000 1.129 59 E HN 0.498 nan 8.360 nan 0.000 0.530 60 Y N -0.323 120.189 120.300 0.353 0.000 2.436 60 Y HA 0.120 4.669 4.550 -0.001 0.000 0.327 60 Y C 0.656 176.744 175.900 0.313 0.000 1.138 60 Y CA -0.649 57.643 58.100 0.319 0.000 1.042 60 Y CB 1.570 40.123 38.460 0.154 0.000 1.302 60 Y HN -0.135 nan 8.280 nan 0.000 0.439 61 S N 3.956 119.548 115.700 -0.179 0.000 2.374 61 S HA -0.216 4.253 4.470 -0.001 0.000 0.227 61 S C 2.102 176.641 174.600 -0.102 0.000 1.037 61 S CA 2.265 60.419 58.200 -0.076 0.000 1.024 61 S CB -0.215 62.852 63.200 -0.222 0.000 0.861 61 S HN 0.828 nan 8.310 nan 0.000 0.456 62 R N 0.196 120.572 120.500 -0.206 0.000 2.127 62 R HA -0.038 4.301 4.340 -0.001 0.000 0.238 62 R C 2.138 178.489 176.300 0.086 0.000 1.134 62 R CA 1.876 57.984 56.100 0.012 0.000 0.975 62 R CB -0.407 29.990 30.300 0.162 0.000 0.865 62 R HN 0.443 nan 8.270 nan 0.000 0.447 63 S N -1.115 114.684 115.700 0.165 0.000 2.395 63 S HA 0.197 4.666 4.470 -0.001 0.000 0.225 63 S C 0.651 175.312 174.600 0.102 0.000 1.027 63 S CA 0.705 58.983 58.200 0.131 0.000 0.965 63 S CB 0.759 64.061 63.200 0.171 0.000 0.812 63 S HN 0.617 nan 8.310 nan 0.000 0.482 64 G N 1.180 110.063 108.800 0.138 0.000 2.556 64 G HA2 0.514 4.473 3.960 -0.001 0.000 0.294 64 G HA3 0.514 4.473 3.960 -0.001 0.000 0.294 64 G C -1.970 173.036 174.900 0.177 0.000 1.516 64 G CA -1.004 44.204 45.100 0.180 0.000 0.824 64 G HN 0.359 nan 8.290 nan 0.000 0.535 65 N N 0.697 119.434 118.700 0.062 0.000 2.591 65 N HA 0.649 5.388 4.740 -0.001 0.000 0.263 65 N C -2.524 172.758 175.510 -0.380 0.000 1.308 65 N CA -1.523 51.327 53.050 -0.332 0.000 0.837 65 N CB 2.511 40.948 38.487 -0.084 0.000 1.548 65 N HN 0.138 nan 8.380 nan 0.000 0.493 66 P HA -0.182 nan 4.420 nan 0.000 0.214 66 P C 0.826 178.178 177.300 0.086 0.000 1.169 66 P CA 2.176 65.179 63.100 -0.162 0.000 0.908 66 P CB -0.013 31.639 31.700 -0.079 0.000 0.791 67 T N -1.062 113.493 114.554 0.003 0.000 2.777 67 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 67 T C 1.894 176.627 174.700 0.055 0.000 1.040 67 T CA 1.176 63.300 62.100 0.040 0.000 1.141 67 T CB -0.484 68.384 68.868 -0.001 0.000 0.868 67 T HN 0.121 nan 8.240 nan 0.000 0.444 68 R N 1.087 121.603 120.500 0.027 0.000 2.075 68 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 68 R C 2.086 178.418 176.300 0.054 0.000 1.126 68 R CA 1.432 57.547 56.100 0.024 0.000 0.963 68 R CB -0.176 30.123 30.300 -0.001 0.000 0.858 68 R HN 0.251 nan 8.270 nan 0.000 0.435 69 N N 0.019 118.780 118.700 0.101 0.000 2.223 69 N HA -0.144 4.595 4.740 -0.001 0.000 0.185 69 N C 1.676 177.256 175.510 0.117 0.000 1.016 69 N CA 1.370 54.501 53.050 0.135 0.000 0.863 69 N CB -0.497 38.132 38.487 0.237 0.000 0.983 69 N HN 0.259 nan 8.380 nan 0.000 0.429 70 C N 0.028 119.412 119.300 0.139 0.000 2.453 70 C HA 0.021 4.480 4.460 -0.001 0.000 0.277 70 C C 2.648 177.676 174.990 0.064 0.000 1.262 70 C CA -0.002 59.093 59.018 0.129 0.000 1.718 70 C CB -1.166 26.697 27.740 0.204 0.000 2.031 70 C HN 0.431 nan 8.230 nan 0.000 0.480 71 L N 1.628 122.878 121.223 0.045 0.000 2.012 71 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 71 L C 2.380 179.251 176.870 0.003 0.000 1.073 71 L CA 1.999 56.843 54.840 0.006 0.000 0.748 71 L CB -0.969 41.090 42.059 -0.001 0.000 0.891 71 L HN 0.400 nan 8.230 nan 0.000 0.431 72 E N -0.625 119.587 120.200 0.020 0.000 2.077 72 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 72 E C 2.150 178.762 176.600 0.019 0.000 0.989 72 E CA 1.333 57.747 56.400 0.023 0.000 0.800 72 E CB -0.132 29.590 29.700 0.038 0.000 0.746 72 E HN 0.509 nan 8.360 nan 0.000 0.452 73 K N 0.520 120.933 120.400 0.020 0.000 2.063 73 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 73 K C 2.255 178.834 176.600 -0.034 0.000 1.048 73 K CA 1.103 57.387 56.287 -0.004 0.000 0.928 73 K CB -0.187 32.315 32.500 0.003 0.000 0.713 73 K HN 0.056 nan 8.250 nan 0.000 0.442 74 A N 1.170 123.969 122.820 -0.035 0.000 1.858 74 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 74 A C 2.419 179.944 177.584 -0.098 0.000 1.190 74 A CA 1.639 53.633 52.037 -0.071 0.000 0.617 74 A CB -0.743 18.218 19.000 -0.067 0.000 0.827 74 A HN 0.080 nan 8.150 nan 0.000 0.443 75 V N -0.072 119.801 119.914 -0.070 0.000 2.427 75 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 75 V C 3.042 179.107 176.094 -0.047 0.000 1.051 75 V CA 1.791 64.048 62.300 -0.072 0.000 1.048 75 V CB -1.372 30.423 31.823 -0.046 0.000 0.666 75 V HN 0.629 nan 8.190 nan 0.000 0.456 76 A N 0.402 123.204 122.820 -0.029 0.000 1.892 76 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 76 A C 2.467 180.007 177.584 -0.073 0.000 1.188 76 A CA 2.478 54.495 52.037 -0.034 0.000 0.631 76 A CB -0.962 18.008 19.000 -0.050 0.000 0.822 76 A HN 0.597 nan 8.150 nan 0.000 0.447 77 A N -0.420 122.340 122.820 -0.100 0.000 1.908 77 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 77 A C 2.163 179.652 177.584 -0.158 0.000 1.181 77 A CA 1.587 53.549 52.037 -0.124 0.000 0.627 77 A CB -0.613 18.308 19.000 -0.132 0.000 0.818 77 A HN 0.501 nan 8.150 nan 0.000 0.445 78 L N -0.755 120.346 121.223 -0.202 0.000 2.141 78 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 78 L C 1.591 178.450 176.870 -0.019 0.000 1.094 78 L CA 1.237 55.918 54.840 -0.265 0.000 0.763 78 L CB -0.529 41.333 42.059 -0.328 0.000 0.908 78 L HN 0.335 nan 8.230 nan 0.000 0.437 79 D N 0.094 120.489 120.400 -0.009 0.000 2.355 79 D HA 0.009 4.648 4.640 -0.001 0.000 0.218 79 D C 1.457 177.722 176.300 -0.057 0.000 1.004 79 D CA 0.994 55.010 54.000 0.027 0.000 0.880 79 D CB 0.345 41.201 40.800 0.094 0.000 0.911 79 D HN 0.391 nan 8.370 nan 0.000 0.528 80 G N 0.924 109.672 108.800 -0.086 0.000 2.198 80 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.260 80 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.260 80 G C 0.351 175.201 174.900 -0.084 0.000 1.025 80 G CA 0.428 45.470 45.100 -0.097 0.000 0.769 80 G HN 0.568 nan 8.290 nan 0.000 0.507 81 A N -0.859 121.914 122.820 -0.077 0.000 2.294 81 A HA 0.834 5.153 4.320 -0.001 0.000 0.330 81 A C 1.239 178.716 177.584 -0.179 0.000 1.133 81 A CA 0.185 52.169 52.037 -0.087 0.000 0.836 81 A CB 0.778 19.764 19.000 -0.024 0.000 1.190 81 A HN 0.187 nan 8.150 nan 0.000 0.492 82 K N -0.445 119.779 120.400 -0.292 0.000 2.103 82 K HA -0.010 4.309 4.320 -0.001 0.000 0.204 82 K C -0.647 175.482 176.600 -0.786 0.000 1.052 82 K CA 1.434 57.342 56.287 -0.632 0.000 0.945 82 K CB -0.130 31.785 32.500 -0.975 0.000 0.722 82 K HN 0.688 nan 8.250 nan 0.000 0.443 83 Y N -1.488 118.717 120.300 -0.158 0.000 2.553 83 Y HA 0.364 4.913 4.550 -0.002 0.000 0.347 83 Y C -0.440 175.424 175.900 -0.060 0.000 1.019 83 Y CA -1.350 56.626 58.100 -0.207 0.000 1.032 83 Y CB 1.900 40.011 38.460 -0.583 0.000 1.284 83 Y HN -0.109 nan 8.280 nan 0.000 0.466 84 C N 2.861 122.254 119.300 0.156 0.000 2.888 84 C HA 0.868 5.327 4.460 -0.001 0.000 0.308 84 C C -1.845 173.225 174.990 0.133 0.000 1.213 84 C CA -0.785 58.321 59.018 0.147 0.000 1.461 84 C CB 0.449 28.246 27.740 0.095 0.000 1.934 84 C HN 0.740 nan 8.230 nan 0.000 0.474 85 L N 4.458 125.749 121.223 0.114 0.000 2.362 85 L HA 0.790 5.129 4.340 -0.001 0.000 0.275 85 L C 0.373 177.077 176.870 -0.277 0.000 0.998 85 L CA -0.146 54.645 54.840 -0.082 0.000 0.820 85 L CB 1.413 43.439 42.059 -0.055 0.000 1.270 85 L HN 0.845 nan 8.230 nan 0.000 0.415 86 A N 2.742 125.314 122.820 -0.414 0.000 2.303 86 A HA 0.920 5.239 4.320 -0.001 0.000 0.317 86 A C -1.009 176.177 177.584 -0.664 0.000 1.149 86 A CA -0.206 51.632 52.037 -0.331 0.000 0.822 86 A CB 0.478 19.398 19.000 -0.133 0.000 1.131 86 A HN 0.518 nan 8.150 nan 0.000 0.493 87 F N -0.284 119.702 119.950 0.059 0.000 2.629 87 F HA 0.539 5.065 4.527 -0.002 0.000 0.316 87 F C 1.274 177.091 175.800 0.030 0.000 1.081 87 F CA -0.139 57.885 58.000 0.040 0.000 0.954 87 F CB 2.111 41.138 39.000 0.044 0.000 1.337 87 F HN 0.627 nan 8.300 nan 0.000 0.474 88 A N 0.558 123.513 122.820 0.225 0.000 2.076 88 A HA 0.138 4.458 4.320 -0.001 0.000 0.220 88 A C 0.566 178.208 177.584 0.097 0.000 1.160 88 A CA 1.717 53.824 52.037 0.116 0.000 0.653 88 A CB -0.623 18.427 19.000 0.084 0.000 0.801 88 A HN 0.793 nan 8.150 nan 0.000 0.455 89 S N -5.112 110.659 115.700 0.119 0.000 2.587 89 S HA 0.505 4.975 4.470 -0.001 0.000 0.269 89 S C 0.889 175.543 174.600 0.090 0.000 1.154 89 S CA 0.028 58.275 58.200 0.078 0.000 0.824 89 S CB 0.799 64.019 63.200 0.033 0.000 1.118 89 S HN 0.800 nan 8.310 nan 0.000 0.462 90 G N 0.546 109.388 108.800 0.070 0.000 2.440 90 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.218 90 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.218 90 G C 1.111 176.020 174.900 0.015 0.000 1.154 90 G CA 0.969 46.113 45.100 0.074 0.000 0.767 90 G HN 0.671 nan 8.290 nan 0.000 0.552 91 L N 0.511 121.717 121.223 -0.028 0.000 2.083 91 L HA -0.077 4.262 4.340 -0.001 0.000 0.209 91 L C 3.393 180.125 176.870 -0.229 0.000 1.083 91 L CA 0.991 55.756 54.840 -0.124 0.000 0.752 91 L CB -0.371 41.638 42.059 -0.084 0.000 0.899 91 L HN 0.341 nan 8.230 nan 0.000 0.433 92 A N -0.132 122.599 122.820 -0.148 0.000 1.969 92 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 92 A C 2.523 179.888 177.584 -0.365 0.000 1.169 92 A CA 1.493 53.413 52.037 -0.195 0.000 0.635 92 A CB -0.514 18.456 19.000 -0.051 0.000 0.810 92 A HN 0.407 nan 8.150 nan 0.000 0.445 93 A N -0.701 121.930 122.820 -0.315 0.000 1.877 93 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 93 A C 2.315 179.732 177.584 -0.278 0.000 1.186 93 A CA 2.339 54.076 52.037 -0.500 0.000 0.620 93 A CB -1.319 17.672 19.000 -0.015 0.000 0.822 93 A HN 0.425 nan 8.150 nan 0.000 0.443 94 T N -0.141 114.323 114.554 -0.150 0.000 2.684 94 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 94 T C 1.893 176.402 174.700 -0.319 0.000 1.036 94 T CA 1.676 63.645 62.100 -0.219 0.000 1.148 94 T CB -0.565 68.000 68.868 -0.505 0.000 0.863 94 T HN 0.164 nan 8.240 nan 0.000 0.436 95 V N 1.679 121.282 119.914 -0.519 0.000 2.287 95 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 95 V C 2.789 178.865 176.094 -0.030 0.000 1.053 95 V CA 2.166 64.218 62.300 -0.412 0.000 1.027 95 V CB -1.277 30.258 31.823 -0.479 0.000 0.646 95 V HN 0.542 nan 8.190 nan 0.000 0.447 96 T N 0.181 114.605 114.554 -0.216 0.000 2.777 96 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 96 T C 1.843 176.549 174.700 0.011 0.000 1.040 96 T CA 1.682 63.671 62.100 -0.185 0.000 1.141 96 T CB -0.286 68.270 68.868 -0.520 0.000 0.868 96 T HN 0.346 nan 8.240 nan 0.000 0.444 97 I N 1.295 121.875 120.570 0.017 0.000 2.226 97 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 97 I C 2.642 178.896 176.117 0.227 0.000 1.100 97 I CA 1.133 62.537 61.300 0.173 0.000 1.374 97 I CB -0.639 37.553 38.000 0.319 0.000 1.057 97 I HN 0.243 nan 8.210 nan 0.000 0.413 98 T N -1.110 113.592 114.554 0.247 0.000 2.833 98 T HA -0.196 4.154 4.350 -0.001 0.000 0.269 98 T C 1.575 176.356 174.700 0.136 0.000 1.054 98 T CA 1.279 63.532 62.100 0.254 0.000 1.135 98 T CB -0.421 68.689 68.868 0.404 0.000 0.869 98 T HN 0.383 nan 8.240 nan 0.000 0.466 99 H N 0.592 119.721 119.070 0.097 0.000 2.567 99 H HA 0.193 4.748 4.556 -0.001 0.000 0.276 99 H C 1.783 177.162 175.328 0.084 0.000 1.016 99 H CA 0.367 56.459 56.048 0.072 0.000 1.186 99 H CB -0.566 29.224 29.762 0.045 0.000 1.351 99 H HN 0.278 nan 8.280 nan 0.000 0.605 100 L N -0.231 121.102 121.223 0.183 0.000 2.265 100 L HA -0.093 4.246 4.340 -0.001 0.000 0.215 100 L C 0.777 177.700 176.870 0.089 0.000 1.117 100 L CA 0.520 55.441 54.840 0.135 0.000 0.782 100 L CB -0.220 41.919 42.059 0.134 0.000 0.914 100 L HN 0.218 nan 8.230 nan 0.000 0.441 101 L N -0.495 120.770 121.223 0.069 0.000 2.744 101 L HA 0.315 4.655 4.340 -0.001 0.000 0.218 101 L C 0.070 176.951 176.870 0.019 0.000 1.190 101 L CA -0.513 54.348 54.840 0.036 0.000 0.869 101 L CB 0.544 42.617 42.059 0.024 0.000 1.652 101 L HN 0.041 nan 8.230 nan 0.000 0.519 102 K N -0.759 119.646 120.400 0.009 0.000 2.548 102 K HA 0.689 5.008 4.320 -0.001 0.000 0.282 102 K C -1.297 175.308 176.600 0.008 0.000 1.006 102 K CA -0.942 55.350 56.287 0.009 0.000 0.892 102 K CB 1.524 34.033 32.500 0.014 0.000 1.499 102 K HN 0.465 nan 8.250 nan 0.000 0.433 103 A N 0.284 123.116 122.820 0.019 0.000 2.567 103 A HA 0.403 4.722 4.320 -0.001 0.000 0.240 103 A C 1.274 178.863 177.584 0.008 0.000 1.053 103 A CA 1.339 53.389 52.037 0.022 0.000 0.755 103 A CB -1.265 17.755 19.000 0.034 0.000 0.978 103 A HN 1.545 nan 8.150 nan 0.000 0.507 104 G N 2.074 110.874 108.800 -0.001 0.000 2.254 104 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.225 104 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.225 104 G C -0.012 174.879 174.900 -0.014 0.000 1.003 104 G CA 0.279 45.375 45.100 -0.007 0.000 0.622 104 G HN 0.814 nan 8.290 nan 0.000 0.507 105 D N 0.864 121.256 120.400 -0.014 0.000 2.357 105 D HA 0.494 5.133 4.640 -0.001 0.000 0.242 105 D C 0.459 176.733 176.300 -0.043 0.000 1.153 105 D CA 0.271 54.258 54.000 -0.021 0.000 0.918 105 D CB 0.931 41.724 40.800 -0.013 0.000 1.181 105 D HN 0.481 nan 8.370 nan 0.000 0.435 106 Q N 0.856 120.624 119.800 -0.053 0.000 2.342 106 Q HA 0.544 4.883 4.340 -0.001 0.000 0.267 106 Q C -1.182 174.748 176.000 -0.117 0.000 1.038 106 Q CA -0.691 55.060 55.803 -0.086 0.000 0.832 106 Q CB 1.327 30.022 28.738 -0.072 0.000 1.323 106 Q HN 0.427 nan 8.270 nan 0.000 0.448 107 I N 4.318 124.768 120.570 -0.199 0.000 2.433 107 I HA 0.387 4.556 4.170 -0.001 0.000 0.292 107 I C -0.475 175.447 176.117 -0.326 0.000 1.001 107 I CA -0.793 60.334 61.300 -0.288 0.000 1.119 107 I CB 1.767 39.459 38.000 -0.513 0.000 1.289 107 I HN 0.547 nan 8.210 nan 0.000 0.438 108 I N 5.669 126.096 120.570 -0.239 0.000 2.321 108 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 108 I C -0.398 175.601 176.117 -0.197 0.000 0.998 108 I CA -0.374 60.799 61.300 -0.211 0.000 1.227 108 I CB 1.564 39.505 38.000 -0.098 0.000 1.368 108 I HN 0.555 nan 8.210 nan 0.000 0.466 109 C N 7.918 127.054 119.300 -0.275 0.000 2.417 109 C HA 0.546 5.005 4.460 -0.001 0.000 0.324 109 C C 0.361 175.426 174.990 0.124 0.000 1.240 109 C CA -0.905 58.064 59.018 -0.082 0.000 1.632 109 C CB 1.070 28.621 27.740 -0.314 0.000 2.241 109 C HN 0.800 nan 8.230 nan 0.000 0.499 110 M N 5.021 124.765 119.600 0.240 0.000 2.240 110 M HA 0.075 4.554 4.480 -0.001 0.000 0.346 110 M C 1.385 177.888 176.300 0.339 0.000 1.236 110 M CA 0.633 56.076 55.300 0.238 0.000 0.986 110 M CB 0.294 33.024 32.600 0.216 0.000 1.786 110 M HN 0.822 nan 8.290 nan 0.000 0.457 111 D N 1.597 122.156 120.400 0.265 0.000 2.178 111 D HA -0.113 4.526 4.640 -0.001 0.000 0.202 111 D C -0.134 176.267 176.300 0.167 0.000 0.974 111 D CA 1.109 55.262 54.000 0.256 0.000 0.841 111 D CB -0.430 40.462 40.800 0.154 0.000 0.953 111 D HN 0.657 nan 8.370 nan 0.000 0.478 112 D N 0.034 120.529 120.400 0.158 0.000 2.427 112 D HA 0.384 5.023 4.640 -0.001 0.000 0.226 112 D C -0.547 175.864 176.300 0.184 0.000 1.076 112 D CA -0.703 53.376 54.000 0.132 0.000 0.849 112 D CB 1.311 42.165 40.800 0.091 0.000 1.052 112 D HN 0.056 nan 8.370 nan 0.000 0.515 113 V N 1.617 121.668 119.914 0.230 0.000 3.130 113 V HA 0.515 4.634 4.120 -0.001 0.000 0.310 113 V C -0.444 175.843 176.094 0.322 0.000 1.158 113 V CA -1.329 61.142 62.300 0.285 0.000 1.029 113 V CB 0.956 33.003 31.823 0.373 0.000 1.057 113 V HN 0.427 nan 8.190 nan 0.000 0.436 114 Y N 2.260 122.676 120.300 0.194 0.000 2.996 114 Y HA 0.177 4.727 4.550 -0.002 0.000 0.347 114 Y C 1.481 177.318 175.900 -0.104 0.000 1.276 114 Y CA 1.054 59.199 58.100 0.076 0.000 1.601 114 Y CB 0.554 39.053 38.460 0.065 0.000 1.193 114 Y HN 1.044 nan 8.280 nan 0.000 0.582 115 G N 4.457 112.567 108.800 -1.150 0.000 2.469 115 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.220 115 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.220 115 G C 1.607 176.071 174.900 -0.726 0.000 1.136 115 G CA 0.754 45.330 45.100 -0.873 0.000 0.759 115 G HN 1.013 nan 8.290 nan 0.000 0.562 116 G N -0.175 107.889 108.800 -1.227 0.000 2.448 116 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.219 116 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.219 116 G C 1.793 176.580 174.900 -0.189 0.000 1.127 116 G CA 1.658 46.451 45.100 -0.511 0.000 0.766 116 G HN 0.405 nan 8.290 nan 0.000 0.552 117 T N 0.791 115.273 114.554 -0.119 0.000 2.770 117 T HA -0.109 4.240 4.350 -0.001 0.000 0.263 117 T C 2.291 176.935 174.700 -0.094 0.000 1.039 117 T CA 0.957 62.968 62.100 -0.148 0.000 1.142 117 T CB -0.268 68.603 68.868 0.004 0.000 0.868 117 T HN 0.284 nan 8.240 nan 0.000 0.435 118 N N 1.507 120.239 118.700 0.053 0.000 2.036 118 N HA -0.170 4.569 4.740 -0.001 0.000 0.195 118 N C 2.104 177.689 175.510 0.125 0.000 1.037 118 N CA 1.509 54.672 53.050 0.187 0.000 0.855 118 N CB -0.218 38.255 38.487 -0.023 0.000 1.033 118 N HN 0.363 nan 8.380 nan 0.000 0.423 119 R N -0.730 119.758 120.500 -0.019 0.000 2.083 119 R HA -0.214 4.125 4.340 -0.001 0.000 0.237 119 R C 2.397 178.711 176.300 0.023 0.000 1.137 119 R CA 1.599 57.693 56.100 -0.012 0.000 0.951 119 R CB -0.714 29.549 30.300 -0.061 0.000 0.851 119 R HN 0.354 nan 8.270 nan 0.000 0.434 120 Y N 0.648 120.862 120.300 -0.144 0.000 2.097 120 Y HA -0.238 4.311 4.550 -0.001 0.000 0.282 120 Y C 1.732 177.579 175.900 -0.088 0.000 1.152 120 Y CA 1.687 59.677 58.100 -0.183 0.000 1.136 120 Y CB -0.635 37.596 38.460 -0.381 0.000 0.975 120 Y HN 0.010 nan 8.280 nan 0.000 0.498 121 F N 0.458 120.236 119.950 -0.287 0.000 2.075 121 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 121 F C 2.847 178.531 175.800 -0.194 0.000 1.113 121 F CA 1.926 59.704 58.000 -0.369 0.000 1.218 121 F CB -1.224 37.624 39.000 -0.253 0.000 0.984 121 F HN -0.009 nan 8.300 nan 0.000 0.472 122 R N 0.112 120.744 120.500 0.220 0.000 2.073 122 R HA -0.164 4.175 4.340 -0.001 0.000 0.234 122 R C 1.976 178.310 176.300 0.057 0.000 1.134 122 R CA 1.851 58.069 56.100 0.196 0.000 0.952 122 R CB -0.157 30.286 30.300 0.238 0.000 0.850 122 R HN 0.378 nan 8.270 nan 0.000 0.433 123 Q N -1.280 118.531 119.800 0.019 0.000 2.373 123 Q HA 0.060 4.399 4.340 -0.001 0.000 0.210 123 Q C 1.713 177.704 176.000 -0.015 0.000 0.913 123 Q CA 0.502 56.305 55.803 -0.001 0.000 0.911 123 Q CB 1.025 29.769 28.738 0.010 0.000 1.040 123 Q HN 0.165 nan 8.270 nan 0.000 0.521 124 V N -0.154 119.732 119.914 -0.046 0.000 2.735 124 V HA 0.104 4.223 4.120 -0.001 0.000 0.234 124 V C 2.029 178.134 176.094 0.017 0.000 1.121 124 V CA 1.151 63.464 62.300 0.022 0.000 1.160 124 V CB -0.689 31.212 31.823 0.129 0.000 0.908 124 V HN 0.239 nan 8.190 nan 0.000 0.495 125 A N 1.427 124.073 122.820 -0.290 0.000 1.948 125 A HA -0.240 4.079 4.320 -0.001 0.000 0.220 125 A C 2.439 180.016 177.584 -0.012 0.000 1.177 125 A CA 2.581 54.514 52.037 -0.174 0.000 0.636 125 A CB -0.870 17.896 19.000 -0.389 0.000 0.815 125 A HN 0.721 nan 8.150 nan 0.000 0.449 126 S N -0.273 115.384 115.700 -0.072 0.000 2.442 126 S HA -0.111 4.358 4.470 -0.001 0.000 0.236 126 S C 1.207 175.745 174.600 -0.104 0.000 1.007 126 S CA 1.201 59.359 58.200 -0.071 0.000 0.965 126 S CB -0.285 62.880 63.200 -0.058 0.000 0.773 126 S HN 0.592 nan 8.310 nan 0.000 0.504 127 E N 0.293 120.387 120.200 -0.177 0.000 2.502 127 E HA 0.141 4.490 4.350 -0.001 0.000 0.194 127 E C -0.397 175.812 176.600 -0.651 0.000 1.062 127 E CA 0.255 56.409 56.400 -0.410 0.000 0.867 127 E CB -0.143 29.234 29.700 -0.538 0.000 0.888 127 E HN 0.738 nan 8.360 nan 0.000 0.510 128 F N 0.014 119.933 119.950 -0.051 0.000 2.881 128 F HA 0.317 4.843 4.527 -0.002 0.000 0.343 128 F C 1.301 177.071 175.800 -0.049 0.000 1.233 128 F CA -0.187 57.786 58.000 -0.044 0.000 1.262 128 F CB 1.061 40.030 39.000 -0.051 0.000 0.980 128 F HN 0.001 nan 8.300 nan 0.000 0.506 129 G N 0.734 109.552 108.800 0.030 0.000 2.159 129 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.256 129 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.256 129 G C -0.111 174.789 174.900 -0.000 0.000 0.977 129 G CA -0.274 44.835 45.100 0.014 0.000 0.652 129 G HN 0.324 nan 8.290 nan 0.000 0.531 130 L N 0.508 121.727 121.223 -0.006 0.000 2.296 130 L HA 0.504 4.843 4.340 -0.001 0.000 0.286 130 L C 0.586 177.415 176.870 -0.070 0.000 1.023 130 L CA -0.872 53.945 54.840 -0.038 0.000 0.812 130 L CB 1.746 43.782 42.059 -0.039 0.000 1.223 130 L HN 0.172 nan 8.230 nan 0.000 0.421 131 K N 4.443 124.794 120.400 -0.083 0.000 2.234 131 K HA 0.457 4.776 4.320 -0.001 0.000 0.282 131 K C -0.938 175.568 176.600 -0.157 0.000 1.039 131 K CA -0.564 55.665 56.287 -0.096 0.000 0.928 131 K CB 0.898 33.354 32.500 -0.074 0.000 1.039 131 K HN 0.406 nan 8.250 nan 0.000 0.470 132 I N 3.172 123.637 120.570 -0.174 0.000 2.362 132 I HA 0.211 4.380 4.170 -0.001 0.000 0.289 132 I C -0.592 175.361 176.117 -0.273 0.000 0.994 132 I CA -0.604 60.511 61.300 -0.308 0.000 1.158 132 I CB 1.286 39.101 38.000 -0.308 0.000 1.315 132 I HN 0.537 nan 8.210 nan 0.000 0.451 133 S N 6.375 121.872 115.700 -0.339 0.000 2.552 133 S HA 0.615 5.084 4.470 -0.001 0.000 0.314 133 S C -0.608 173.812 174.600 -0.300 0.000 1.099 133 S CA -0.464 57.612 58.200 -0.207 0.000 1.070 133 S CB 1.049 64.183 63.200 -0.111 0.000 0.998 133 S HN 0.255 nan 8.310 nan 0.000 0.474 134 F N 2.140 122.079 119.950 -0.018 0.000 2.411 134 F HA 0.532 5.058 4.527 -0.001 0.000 0.355 134 F C 0.167 175.976 175.800 0.014 0.000 1.117 134 F CA -0.546 57.460 58.000 0.009 0.000 1.139 134 F CB 0.969 39.986 39.000 0.028 0.000 1.120 134 F HN 0.185 nan 8.300 nan 0.000 0.493 135 V N 2.364 122.378 119.914 0.167 0.000 2.709 135 V HA 0.183 4.302 4.120 -0.001 0.000 0.308 135 V C -0.702 175.456 176.094 0.107 0.000 1.062 135 V CA -1.052 61.310 62.300 0.104 0.000 0.901 135 V CB 2.079 33.930 31.823 0.047 0.000 1.003 135 V HN 0.533 nan 8.190 nan 0.000 0.425 136 D N 2.553 123.005 120.400 0.087 0.000 2.398 136 D HA 0.079 4.718 4.640 -0.001 0.000 0.250 136 D C 0.863 177.198 176.300 0.058 0.000 1.287 136 D CA 0.020 54.065 54.000 0.075 0.000 0.992 136 D CB 0.509 41.345 40.800 0.061 0.000 1.071 136 D HN 0.611 nan 8.370 nan 0.000 0.514 137 C N 2.087 121.422 119.300 0.060 0.000 2.576 137 C HA -0.023 4.436 4.460 -0.001 0.000 0.267 137 C C 2.451 177.461 174.990 0.033 0.000 1.364 137 C CA 0.498 59.539 59.018 0.038 0.000 1.723 137 C CB -1.652 26.108 27.740 0.032 0.000 1.778 137 C HN 0.701 nan 8.230 nan 0.000 0.572 138 S N 0.366 116.091 115.700 0.043 0.000 2.481 138 S HA -0.017 4.452 4.470 -0.001 0.000 0.231 138 S C 0.456 175.076 174.600 0.034 0.000 0.996 138 S CA 0.687 58.912 58.200 0.042 0.000 0.942 138 S CB -0.302 62.932 63.200 0.055 0.000 0.768 138 S HN 0.691 nan 8.310 nan 0.000 0.520 139 K N 1.006 121.425 120.400 0.031 0.000 2.299 139 K HA 0.444 4.763 4.320 -0.001 0.000 0.268 139 K C 0.288 176.901 176.600 0.021 0.000 1.075 139 K CA -0.272 56.030 56.287 0.025 0.000 0.936 139 K CB 0.942 33.457 32.500 0.025 0.000 1.228 139 K HN 0.150 nan 8.250 nan 0.000 0.454 140 I N 2.193 122.773 120.570 0.017 0.000 2.248 140 I HA -0.353 3.816 4.170 -0.001 0.000 0.248 140 I C 1.832 177.957 176.117 0.014 0.000 1.107 140 I CA 1.534 62.842 61.300 0.013 0.000 1.373 140 I CB -0.011 37.997 38.000 0.013 0.000 1.055 140 I HN 0.550 nan 8.210 nan 0.000 0.418 141 K N 0.353 120.762 120.400 0.015 0.000 2.283 141 K HA -0.100 4.219 4.320 -0.001 0.000 0.202 141 K C 2.027 178.636 176.600 0.016 0.000 1.048 141 K CA 0.984 57.281 56.287 0.016 0.000 0.948 141 K CB -0.038 32.471 32.500 0.015 0.000 0.742 141 K HN 0.372 nan 8.250 nan 0.000 0.458 142 L N 0.572 121.806 121.223 0.018 0.000 2.093 142 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 142 L C 2.367 179.247 176.870 0.017 0.000 1.085 142 L CA 0.413 55.264 54.840 0.019 0.000 0.755 142 L CB -0.376 41.698 42.059 0.025 0.000 0.904 142 L HN 0.156 nan 8.230 nan 0.000 0.435 143 L N 0.389 121.621 121.223 0.015 0.000 1.989 143 L HA -0.256 4.083 4.340 -0.001 0.000 0.211 143 L C 2.455 179.329 176.870 0.007 0.000 1.071 143 L CA 1.963 56.807 54.840 0.007 0.000 0.749 143 L CB -0.710 41.348 42.059 -0.000 0.000 0.890 143 L HN 0.280 nan 8.230 nan 0.000 0.431 144 E N -0.589 119.617 120.200 0.011 0.000 2.086 144 E HA -0.296 4.053 4.350 -0.001 0.000 0.200 144 E C 1.966 178.579 176.600 0.022 0.000 1.012 144 E CA 1.555 57.967 56.400 0.019 0.000 0.812 144 E CB -0.262 29.451 29.700 0.022 0.000 0.743 144 E HN 0.634 nan 8.360 nan 0.000 0.453 145 A N 0.337 123.167 122.820 0.018 0.000 2.066 145 A HA 0.079 4.398 4.320 -0.001 0.000 0.218 145 A C 2.148 179.738 177.584 0.011 0.000 1.157 145 A CA 1.328 53.374 52.037 0.015 0.000 0.670 145 A CB -0.282 18.726 19.000 0.014 0.000 0.804 145 A HN 0.395 nan 8.150 nan 0.000 0.453 146 A N -0.447 122.378 122.820 0.008 0.000 2.081 146 A HA 0.334 4.653 4.320 -0.001 0.000 0.214 146 A C 0.914 178.495 177.584 -0.005 0.000 1.158 146 A CA -0.100 51.938 52.037 0.001 0.000 0.724 146 A CB -0.295 18.705 19.000 -0.001 0.000 0.826 146 A HN 0.428 nan 8.150 nan 0.000 0.463 147 I N 1.984 122.555 120.570 0.003 0.000 2.710 147 I HA 0.110 4.279 4.170 -0.001 0.000 0.286 147 I C 0.922 177.042 176.117 0.006 0.000 1.181 147 I CA 0.376 61.679 61.300 0.005 0.000 1.430 147 I CB 0.910 38.923 38.000 0.022 0.000 1.367 147 I HN 0.385 nan 8.210 nan 0.000 0.577 148 T N 2.532 117.085 114.554 -0.001 0.000 2.926 148 T HA 0.439 4.788 4.350 -0.001 0.000 0.289 148 T C -2.106 172.594 174.700 0.000 0.000 1.054 148 T CA -1.862 60.235 62.100 -0.004 0.000 1.015 148 T CB 1.788 70.648 68.868 -0.013 0.000 1.167 148 T HN 0.226 nan 8.240 nan 0.000 0.526 149 P HA -0.002 nan 4.420 nan 0.000 0.219 149 P C 0.776 178.077 177.300 0.000 0.000 1.146 149 P CA 0.952 64.052 63.100 -0.001 0.000 0.808 149 P CB 0.031 31.726 31.700 -0.009 0.000 0.779 150 E N -1.784 118.412 120.200 -0.007 0.000 2.481 150 E HA 0.019 4.368 4.350 -0.001 0.000 0.195 150 E C 0.220 176.812 176.600 -0.013 0.000 1.047 150 E CA 0.360 56.754 56.400 -0.010 0.000 0.867 150 E CB -0.870 28.819 29.700 -0.018 0.000 0.858 150 E HN 0.150 nan 8.360 nan 0.000 0.513 151 T N 0.961 115.508 114.554 -0.011 0.000 2.817 151 T HA 0.095 4.444 4.350 -0.001 0.000 0.295 151 T C 0.851 175.553 174.700 0.003 0.000 0.958 151 T CA 0.274 62.365 62.100 -0.015 0.000 1.157 151 T CB 0.789 69.649 68.868 -0.013 0.000 0.898 151 T HN -0.094 nan 8.240 nan 0.000 0.536 152 K N 1.444 121.842 120.400 -0.002 0.000 2.511 152 K HA 0.398 4.717 4.320 -0.001 0.000 0.209 152 K C -0.562 176.058 176.600 0.034 0.000 1.301 152 K CA -0.104 56.196 56.287 0.020 0.000 0.967 152 K CB 0.577 33.088 32.500 0.018 0.000 1.109 152 K HN 0.406 nan 8.250 nan 0.000 0.561 153 L N 0.508 121.740 121.223 0.016 0.000 2.436 153 L HA 0.560 4.900 4.340 -0.001 0.000 0.268 153 L C -1.743 175.135 176.870 0.014 0.000 0.974 153 L CA -0.843 54.024 54.840 0.046 0.000 0.826 153 L CB 2.217 44.321 42.059 0.075 0.000 1.291 153 L HN -0.226 nan 8.230 nan 0.000 0.406 154 V N 4.393 124.331 119.914 0.040 0.000 2.444 154 V HA 0.398 4.517 4.120 -0.001 0.000 0.294 154 V C -1.181 174.970 176.094 0.094 0.000 1.022 154 V CA -0.466 61.850 62.300 0.027 0.000 0.850 154 V CB 1.867 33.677 31.823 -0.021 0.000 0.992 154 V HN 0.803 nan 8.190 nan 0.000 0.426 155 W N 8.196 129.468 121.300 -0.047 0.000 2.318 155 W HA 0.701 5.360 4.660 -0.002 0.000 0.315 155 W C -1.005 175.546 176.519 0.053 0.000 1.033 155 W CA -0.774 56.595 57.345 0.040 0.000 1.275 155 W CB 1.637 31.176 29.460 0.131 0.000 1.250 155 W HN 0.656 nan 8.180 nan 0.000 0.421 156 I N 1.499 121.949 120.570 -0.200 0.000 2.646 156 I HA 0.566 4.735 4.170 -0.001 0.000 0.299 156 I C -0.755 175.263 176.117 -0.165 0.000 1.036 156 I CA -0.872 60.385 61.300 -0.072 0.000 1.074 156 I CB 2.486 40.451 38.000 -0.057 0.000 1.258 156 I HN 0.261 nan 8.210 nan 0.000 0.430 157 E N 2.342 122.537 120.200 -0.009 0.000 2.183 157 E HA 0.563 4.912 4.350 -0.001 0.000 0.271 157 E C -1.105 175.470 176.600 -0.042 0.000 0.919 157 E CA -0.822 55.553 56.400 -0.041 0.000 0.781 157 E CB 2.170 31.875 29.700 0.009 0.000 1.140 157 E HN 0.715 nan 8.360 nan 0.000 0.402 158 T N 3.380 117.899 114.554 -0.058 0.000 3.172 158 T HA 0.357 4.706 4.350 -0.001 0.000 0.320 158 T C -2.827 171.879 174.700 0.010 0.000 1.085 158 T CA -1.984 60.103 62.100 -0.022 0.000 1.052 158 T CB 1.201 70.061 68.868 -0.014 0.000 1.107 158 T HN 0.103 nan 8.240 nan 0.000 0.458 159 P HA 0.243 nan 4.420 nan 0.000 0.272 159 P C -0.008 177.243 177.300 -0.081 0.000 1.223 159 P CA -0.186 62.949 63.100 0.058 0.000 0.784 159 P CB 0.261 32.063 31.700 0.170 0.000 0.923 160 T N -0.902 113.632 114.554 -0.034 0.000 2.913 160 T HA 0.191 4.540 4.350 -0.001 0.000 0.297 160 T C 0.225 174.821 174.700 -0.173 0.000 1.029 160 T CA -0.601 61.446 62.100 -0.089 0.000 1.104 160 T CB 0.071 68.960 68.868 0.034 0.000 0.964 160 T HN 0.239 nan 8.240 nan 0.000 0.532 161 N N 3.111 121.680 118.700 -0.219 0.000 2.426 161 N HA 0.361 5.100 4.740 -0.001 0.000 0.257 161 N C -1.956 173.610 175.510 0.092 0.000 1.002 161 N CA -2.587 50.424 53.050 -0.064 0.000 0.942 161 N CB 1.645 40.114 38.487 -0.030 0.000 1.112 161 N HN 0.431 nan 8.380 nan 0.000 0.499 162 P HA 0.142 nan 4.420 nan 0.000 0.282 162 P C 0.547 177.890 177.300 0.072 0.000 1.327 162 P CA 0.239 63.360 63.100 0.036 0.000 0.949 162 P CB 0.292 31.895 31.700 -0.162 0.000 1.445 163 T N -3.807 110.773 114.554 0.043 0.000 3.100 163 T HA 0.026 4.375 4.350 -0.001 0.000 0.253 163 T C 0.925 175.719 174.700 0.157 0.000 1.118 163 T CA 0.138 62.286 62.100 0.079 0.000 1.058 163 T CB -0.957 67.953 68.868 0.068 0.000 0.953 163 T HN 0.085 nan 8.240 nan 0.000 0.515 164 Q N 0.588 120.501 119.800 0.188 0.000 2.468 164 Q HA -0.150 4.189 4.340 -0.001 0.000 0.289 164 Q C -0.740 175.437 176.000 0.294 0.000 1.299 164 Q CA 0.454 56.414 55.803 0.261 0.000 0.838 164 Q CB -1.558 27.392 28.738 0.354 0.000 1.195 164 Q HN 0.660 nan 8.270 nan 0.000 0.456 165 K N 0.350 120.862 120.400 0.187 0.000 2.382 165 K HA 0.364 4.683 4.320 -0.001 0.000 0.275 165 K C 0.064 176.758 176.600 0.156 0.000 1.009 165 K CA -0.107 56.284 56.287 0.174 0.000 0.970 165 K CB 1.042 33.608 32.500 0.109 0.000 0.934 165 K HN -0.037 nan 8.250 nan 0.000 0.479 166 V N 4.508 124.524 119.914 0.170 0.000 2.459 166 V HA 0.312 4.431 4.120 -0.001 0.000 0.295 166 V C -0.419 175.710 176.094 0.058 0.000 1.029 166 V CA -0.920 61.433 62.300 0.088 0.000 0.874 166 V CB 1.298 33.150 31.823 0.048 0.000 0.985 166 V HN 0.509 nan 8.190 nan 0.000 0.438 167 I N 3.321 123.906 120.570 0.026 0.000 2.412 167 I HA 0.357 4.526 4.170 -0.001 0.000 0.296 167 I C 0.097 176.210 176.117 -0.007 0.000 0.987 167 I CA -0.505 60.803 61.300 0.012 0.000 1.180 167 I CB 1.481 39.483 38.000 0.002 0.000 1.340 167 I HN 0.532 nan 8.210 nan 0.000 0.455 168 D N 5.891 126.287 120.400 -0.008 0.000 2.344 168 D HA 0.165 4.804 4.640 -0.001 0.000 0.253 168 D C 1.072 177.349 176.300 -0.038 0.000 1.255 168 D CA 0.332 54.321 54.000 -0.018 0.000 0.894 168 D CB 0.585 41.381 40.800 -0.007 0.000 1.067 168 D HN 0.435 nan 8.370 nan 0.000 0.492 169 I N 2.780 123.321 120.570 -0.048 0.000 2.202 169 I HA -0.188 3.981 4.170 -0.001 0.000 0.242 169 I C 2.227 178.275 176.117 -0.115 0.000 1.091 169 I CA 0.701 61.956 61.300 -0.075 0.000 1.368 169 I CB -0.016 37.946 38.000 -0.064 0.000 1.058 169 I HN 0.468 nan 8.210 nan 0.000 0.410 170 E N 1.015 121.148 120.200 -0.112 0.000 2.051 170 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 170 E C 2.278 178.738 176.600 -0.233 0.000 0.991 170 E CA 1.468 57.743 56.400 -0.209 0.000 0.799 170 E CB -0.278 29.358 29.700 -0.107 0.000 0.748 170 E HN 0.484 nan 8.360 nan 0.000 0.449 171 G N 0.161 108.931 108.800 -0.049 0.000 2.440 171 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.218 171 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.218 171 G C 1.714 176.603 174.900 -0.018 0.000 1.154 171 G CA 1.038 46.157 45.100 0.030 0.000 0.767 171 G HN 0.398 nan 8.290 nan 0.000 0.552 172 C N 0.714 119.972 119.300 -0.071 0.000 2.446 172 C HA 0.246 4.705 4.460 -0.001 0.000 0.277 172 C C 3.537 178.425 174.990 -0.170 0.000 1.275 172 C CA 0.685 59.648 59.018 -0.093 0.000 1.727 172 C CB -0.924 26.762 27.740 -0.090 0.000 2.010 172 C HN 0.584 nan 8.230 nan 0.000 0.486 173 A N 0.316 122.991 122.820 -0.242 0.000 1.883 173 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 173 A C 1.936 179.337 177.584 -0.304 0.000 1.186 173 A CA 1.943 53.753 52.037 -0.378 0.000 0.624 173 A CB -0.932 17.890 19.000 -0.298 0.000 0.822 173 A HN 0.714 nan 8.150 nan 0.000 0.444 174 H N -0.518 118.504 119.070 -0.079 0.000 2.352 174 H HA -0.105 4.451 4.556 -0.001 0.000 0.299 174 H C 2.167 177.452 175.328 -0.071 0.000 1.097 174 H CA 1.618 57.643 56.048 -0.038 0.000 1.311 174 H CB -0.409 29.338 29.762 -0.024 0.000 1.377 174 H HN 0.346 nan 8.280 nan 0.000 0.504 175 I N 0.220 120.809 120.570 0.032 0.000 2.179 175 I HA -0.190 3.979 4.170 -0.001 0.000 0.242 175 I C 2.676 178.762 176.117 -0.052 0.000 1.088 175 I CA 0.741 62.034 61.300 -0.012 0.000 1.357 175 I CB -1.095 36.897 38.000 -0.013 0.000 1.051 175 I HN 0.020 nan 8.210 nan 0.000 0.409 176 V N 0.276 120.109 119.914 -0.134 0.000 2.407 176 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 176 V C 2.189 178.234 176.094 -0.081 0.000 1.055 176 V CA 1.779 63.983 62.300 -0.160 0.000 1.049 176 V CB -0.988 30.659 31.823 -0.293 0.000 0.662 176 V HN 0.494 nan 8.190 nan 0.000 0.455 177 H N -1.044 118.024 119.070 -0.003 0.000 2.548 177 H HA 0.004 4.559 4.556 -0.002 0.000 0.265 177 H C 2.146 177.449 175.328 -0.041 0.000 0.969 177 H CA 0.459 56.504 56.048 -0.005 0.000 1.155 177 H CB 0.289 30.055 29.762 0.008 0.000 1.394 177 H HN 0.273 nan 8.280 nan 0.000 0.570 178 K N 0.507 120.902 120.400 -0.009 0.000 2.032 178 K HA -0.105 4.214 4.320 -0.001 0.000 0.209 178 K C 0.047 176.394 176.600 -0.422 0.000 1.048 178 K CA 1.289 57.429 56.287 -0.245 0.000 0.927 178 K CB 0.220 32.506 32.500 -0.358 0.000 0.712 178 K HN 0.301 nan 8.250 nan 0.000 0.441 179 H N -1.918 117.188 119.070 0.060 0.000 2.865 179 H HA 0.448 5.003 4.556 -0.001 0.000 0.372 179 H C 0.415 175.772 175.328 0.049 0.000 1.173 179 H CA -0.329 55.745 56.048 0.045 0.000 1.147 179 H CB 1.417 31.196 29.762 0.028 0.000 1.805 179 H HN 0.391 nan 8.280 nan 0.000 0.553 180 G N 0.947 109.853 108.800 0.177 0.000 2.693 180 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.226 180 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.226 180 G C -0.718 174.237 174.900 0.092 0.000 1.354 180 G CA 0.122 45.286 45.100 0.108 0.000 0.873 180 G HN 0.718 nan 8.290 nan 0.000 0.562 181 D N 0.172 120.616 120.400 0.074 0.000 2.432 181 D HA 0.572 5.211 4.640 -0.001 0.000 0.265 181 D C 0.195 176.542 176.300 0.079 0.000 1.160 181 D CA -0.387 53.654 54.000 0.070 0.000 0.911 181 D CB -0.165 40.663 40.800 0.047 0.000 1.052 181 D HN 0.605 nan 8.370 nan 0.000 0.508 182 I N 3.192 123.831 120.570 0.115 0.000 2.465 182 I HA 0.407 4.576 4.170 -0.001 0.000 0.291 182 I C 0.008 176.212 176.117 0.146 0.000 1.014 182 I CA -1.115 60.248 61.300 0.104 0.000 1.093 182 I CB 2.113 40.160 38.000 0.078 0.000 1.267 182 I HN 0.123 nan 8.210 nan 0.000 0.431 183 I N 6.101 126.738 120.570 0.112 0.000 2.342 183 I HA 0.189 4.358 4.170 -0.001 0.000 0.291 183 I C -0.420 175.748 176.117 0.086 0.000 1.010 183 I CA -0.481 60.895 61.300 0.127 0.000 1.308 183 I CB 1.330 39.399 38.000 0.115 0.000 1.400 183 I HN 0.336 nan 8.210 nan 0.000 0.488 184 L N 8.799 130.068 121.223 0.078 0.000 2.265 184 L HA 0.485 4.824 4.340 -0.001 0.000 0.289 184 L C -0.552 176.288 176.870 -0.051 0.000 1.033 184 L CA -0.225 54.598 54.840 -0.027 0.000 0.814 184 L CB 1.158 43.145 42.059 -0.120 0.000 1.203 184 L HN 0.287 nan 8.230 nan 0.000 0.423 185 V N 5.968 125.808 119.914 -0.125 0.000 2.439 185 V HA 0.469 4.588 4.120 -0.001 0.000 0.282 185 V C -0.201 175.634 176.094 -0.432 0.000 1.039 185 V CA -0.654 61.463 62.300 -0.305 0.000 0.913 185 V CB 1.697 33.199 31.823 -0.535 0.000 0.983 185 V HN 0.501 nan 8.190 nan 0.000 0.460 186 V N 3.647 123.332 119.914 -0.381 0.000 2.384 186 V HA 0.318 4.437 4.120 -0.001 0.000 0.287 186 V C -0.169 175.657 176.094 -0.447 0.000 1.020 186 V CA -0.612 61.467 62.300 -0.368 0.000 0.850 186 V CB 1.721 33.414 31.823 -0.218 0.000 0.987 186 V HN 0.903 nan 8.190 nan 0.000 0.436 187 D N 4.111 124.224 120.400 -0.478 0.000 2.352 187 D HA 0.074 4.713 4.640 -0.001 0.000 0.245 187 D C 0.470 176.627 176.300 -0.238 0.000 1.224 187 D CA 0.072 53.867 54.000 -0.341 0.000 0.879 187 D CB 0.734 41.443 40.800 -0.153 0.000 1.057 187 D HN 0.518 nan 8.370 nan 0.000 0.491 188 N N 2.306 120.790 118.700 -0.359 0.000 2.279 188 N HA 0.034 4.773 4.740 -0.001 0.000 0.226 188 N C 0.977 176.514 175.510 0.045 0.000 1.126 188 N CA -0.057 52.862 53.050 -0.218 0.000 0.846 188 N CB 0.332 38.598 38.487 -0.369 0.000 1.050 188 N HN 0.229 nan 8.380 nan 0.000 0.502 189 T N -0.092 114.530 114.554 0.114 0.000 2.699 189 T HA -0.142 4.207 4.350 -0.001 0.000 0.268 189 T C 1.135 176.192 174.700 0.595 0.000 1.036 189 T CA 1.238 63.576 62.100 0.397 0.000 1.147 189 T CB -0.294 68.752 68.868 0.297 0.000 0.862 189 T HN 0.217 nan 8.240 nan 0.000 0.446 190 F N 0.687 120.792 119.950 0.259 0.000 2.146 190 F HA 0.071 4.597 4.527 -0.001 0.000 0.298 190 F C 2.294 178.225 175.800 0.219 0.000 1.096 190 F CA 0.608 58.793 58.000 0.308 0.000 1.275 190 F CB -0.504 38.619 39.000 0.205 0.000 1.008 190 F HN 0.117 nan 8.300 nan 0.000 0.480 191 M N -0.486 119.332 119.600 0.363 0.000 2.357 191 M HA 0.076 4.555 4.480 -0.001 0.000 0.266 191 M C 0.793 177.248 176.300 0.259 0.000 1.095 191 M CA 1.147 56.598 55.300 0.251 0.000 1.156 191 M CB -1.390 31.345 32.600 0.225 0.000 1.365 191 M HN 0.221 nan 8.290 nan 0.000 0.447 192 S N 0.074 115.990 115.700 0.360 0.000 3.493 192 S HA -0.061 4.409 4.470 -0.001 0.000 0.825 192 S C -2.138 172.680 174.600 0.364 0.000 1.181 192 S CA -0.018 58.404 58.200 0.371 0.000 1.045 192 S CB -1.688 61.608 63.200 0.159 0.000 0.630 192 S HN 0.238 nan 8.310 nan 0.000 0.345 193 P HA -0.019 nan 4.420 nan 0.000 0.233 193 P C 1.309 178.818 177.300 0.350 0.000 1.167 193 P CA 1.369 64.696 63.100 0.377 0.000 0.770 193 P CB -0.262 31.665 31.700 0.378 0.000 0.837 194 Y N 0.067 120.309 120.300 -0.097 0.000 2.207 194 Y HA -0.126 4.423 4.550 -0.001 0.000 0.287 194 Y C 1.795 177.527 175.900 -0.279 0.000 1.156 194 Y CA 1.726 59.412 58.100 -0.690 0.000 1.182 194 Y CB -0.669 37.183 38.460 -1.014 0.000 0.979 194 Y HN -0.170 nan 8.280 nan 0.000 0.521 195 F N -1.311 118.669 119.950 0.050 0.000 2.717 195 F HA 0.225 4.751 4.527 -0.002 0.000 0.297 195 F C 0.539 176.371 175.800 0.053 0.000 1.113 195 F CA -0.083 57.863 58.000 -0.090 0.000 1.319 195 F CB 0.608 39.530 39.000 -0.129 0.000 1.097 195 F HN -0.153 nan 8.300 nan 0.000 0.595 196 Q N 0.564 120.593 119.800 0.381 0.000 2.295 196 Q HA 0.370 4.709 4.340 -0.001 0.000 0.268 196 Q C -1.049 175.094 176.000 0.238 0.000 1.010 196 Q CA -0.605 55.377 55.803 0.297 0.000 0.856 196 Q CB 1.700 30.550 28.738 0.187 0.000 1.349 196 Q HN 0.111 nan 8.270 nan 0.000 0.412 197 R N 4.672 125.260 120.500 0.147 0.000 2.396 197 R HA 0.254 4.593 4.340 -0.001 0.000 0.292 197 R C -2.061 174.237 176.300 -0.004 0.000 1.240 197 R CA -1.745 54.343 56.100 -0.019 0.000 1.270 197 R CB 1.059 31.182 30.300 -0.295 0.000 1.108 197 R HN 0.448 nan 8.270 nan 0.000 0.573 198 P HA -0.196 nan 4.420 nan 0.000 0.216 198 P C 0.965 178.248 177.300 -0.027 0.000 1.150 198 P CA 1.235 64.319 63.100 -0.026 0.000 0.843 198 P CB 0.286 31.950 31.700 -0.060 0.000 0.787 199 L N -1.289 119.921 121.223 -0.022 0.000 2.093 199 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 199 L C 2.406 179.262 176.870 -0.023 0.000 1.085 199 L CA 1.392 56.222 54.840 -0.017 0.000 0.755 199 L CB -1.081 40.971 42.059 -0.012 0.000 0.904 199 L HN -0.046 nan 8.230 nan 0.000 0.435 200 A N -0.286 122.512 122.820 -0.037 0.000 2.067 200 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 200 A C 2.025 179.603 177.584 -0.010 0.000 1.158 200 A CA 1.085 53.106 52.037 -0.027 0.000 0.661 200 A CB -0.389 18.587 19.000 -0.039 0.000 0.801 200 A HN 0.427 nan 8.150 nan 0.000 0.452 201 L N -1.815 119.397 121.223 -0.018 0.000 2.640 201 L HA 0.298 4.637 4.340 -0.001 0.000 0.230 201 L C 1.498 178.326 176.870 -0.070 0.000 1.123 201 L CA 0.527 55.347 54.840 -0.034 0.000 0.900 201 L CB 0.229 42.271 42.059 -0.029 0.000 1.146 201 L HN 0.523 nan 8.230 nan 0.000 0.484 202 G N -0.058 108.720 108.800 -0.037 0.000 2.179 202 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.220 202 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.220 202 G C 0.397 175.336 174.900 0.066 0.000 0.990 202 G CA -0.131 44.967 45.100 -0.003 0.000 0.646 202 G HN 0.422 nan 8.290 nan 0.000 0.517 203 A N 0.186 123.011 122.820 0.010 0.000 2.425 203 A HA 0.552 4.871 4.320 -0.001 0.000 0.242 203 A C 1.166 178.788 177.584 0.064 0.000 1.077 203 A CA 0.803 52.850 52.037 0.017 0.000 0.781 203 A CB 0.335 19.305 19.000 -0.051 0.000 1.020 203 A HN 0.186 nan 8.150 nan 0.000 0.494 204 D N 0.071 120.524 120.400 0.089 0.000 2.271 204 D HA 0.139 4.779 4.640 -0.001 0.000 0.206 204 D C 0.098 176.433 176.300 0.059 0.000 0.967 204 D CA 1.292 55.343 54.000 0.084 0.000 0.867 204 D CB 0.239 41.110 40.800 0.119 0.000 0.960 204 D HN 0.487 nan 8.370 nan 0.000 0.509 205 I N 0.036 120.619 120.570 0.021 0.000 2.607 205 I HA 0.091 4.261 4.170 -0.001 0.000 0.290 205 I C -0.729 175.350 176.117 -0.063 0.000 1.129 205 I CA -0.547 60.759 61.300 0.010 0.000 1.042 205 I CB 2.682 40.693 38.000 0.019 0.000 1.242 205 I HN -0.300 nan 8.210 nan 0.000 0.421 206 S N 7.465 123.144 115.700 -0.035 0.000 2.438 206 S HA 0.582 5.051 4.470 -0.001 0.000 0.316 206 S C -0.548 173.964 174.600 -0.147 0.000 1.084 206 S CA -0.586 57.544 58.200 -0.116 0.000 1.107 206 S CB 0.683 63.878 63.200 -0.009 0.000 0.981 206 S HN 0.549 nan 8.310 nan 0.000 0.466 207 M N 5.355 124.751 119.600 -0.340 0.000 2.508 207 M HA 0.546 5.025 4.480 -0.001 0.000 0.327 207 M C -2.191 173.797 176.300 -0.519 0.000 1.160 207 M CA -0.449 54.716 55.300 -0.225 0.000 0.980 207 M CB 1.476 33.999 32.600 -0.130 0.000 1.693 207 M HN 0.723 nan 8.290 nan 0.000 0.452 208 Y N 0.253 120.628 120.300 0.125 0.000 2.477 208 Y HA 0.344 4.893 4.550 -0.001 0.000 0.347 208 Y C 0.168 176.146 175.900 0.131 0.000 0.981 208 Y CA -0.709 57.471 58.100 0.132 0.000 1.033 208 Y CB 1.973 40.516 38.460 0.137 0.000 1.245 208 Y HN 0.685 nan 8.280 nan 0.000 0.455 209 S N 1.657 117.505 115.700 0.246 0.000 2.416 209 S HA 0.412 4.881 4.470 -0.001 0.000 0.302 209 S C 0.965 175.684 174.600 0.200 0.000 1.120 209 S CA 0.024 58.321 58.200 0.161 0.000 1.067 209 S CB 0.030 63.251 63.200 0.035 0.000 1.057 209 S HN 0.853 nan 8.310 nan 0.000 0.518 210 A N 4.485 127.415 122.820 0.183 0.000 2.121 210 A HA 0.018 4.337 4.320 -0.001 0.000 0.218 210 A C 2.073 179.704 177.584 0.078 0.000 1.154 210 A CA 1.626 53.740 52.037 0.128 0.000 0.679 210 A CB -1.023 18.035 19.000 0.098 0.000 0.795 210 A HN 0.795 nan 8.150 nan 0.000 0.458 211 T N 0.396 114.984 114.554 0.056 0.000 2.822 211 T HA -0.154 4.195 4.350 -0.001 0.000 0.270 211 T C 1.593 176.274 174.700 -0.031 0.000 1.064 211 T CA 1.639 63.745 62.100 0.011 0.000 1.131 211 T CB -0.083 68.781 68.868 -0.007 0.000 0.858 211 T HN 0.457 nan 8.240 nan 0.000 0.483 212 K N 0.399 120.785 120.400 -0.022 0.000 3.502 212 K HA 0.247 4.567 4.320 -0.001 0.000 0.163 212 K C 1.808 178.338 176.600 -0.117 0.000 1.142 212 K CA 0.392 56.604 56.287 -0.126 0.000 1.539 212 K CB -1.055 31.391 32.500 -0.090 0.000 2.125 212 K HN 0.254 nan 8.250 nan 0.000 0.491 213 Y N 1.149 121.460 120.300 0.018 0.000 2.220 213 Y HA -0.098 4.451 4.550 -0.001 0.000 0.291 213 Y C 2.560 178.483 175.900 0.038 0.000 1.129 213 Y CA 0.782 58.884 58.100 0.004 0.000 1.161 213 Y CB -0.081 38.395 38.460 0.026 0.000 0.997 213 Y HN 0.046 nan 8.280 nan 0.000 0.522 214 M N -0.022 119.697 119.600 0.199 0.000 2.082 214 M HA -0.287 4.192 4.480 -0.001 0.000 0.258 214 M C 1.952 178.311 176.300 0.098 0.000 1.071 214 M CA 1.839 57.192 55.300 0.088 0.000 1.103 214 M CB -1.460 31.129 32.600 -0.018 0.000 1.307 214 M HN 0.308 nan 8.290 nan 0.000 0.409 215 N N -0.545 118.211 118.700 0.093 0.000 2.080 215 N HA -0.069 4.670 4.740 -0.001 0.000 0.189 215 N C 1.231 176.894 175.510 0.255 0.000 1.036 215 N CA 2.533 55.658 53.050 0.125 0.000 0.846 215 N CB -0.227 38.310 38.487 0.083 0.000 1.015 215 N HN 0.511 nan 8.380 nan 0.000 0.423 216 G N -1.693 107.178 108.800 0.118 0.000 2.159 216 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.256 216 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.256 216 G C 0.154 174.865 174.900 -0.316 0.000 0.977 216 G CA 0.842 45.934 45.100 -0.014 0.000 0.652 216 G HN 0.632 nan 8.290 nan 0.000 0.531 217 H N -0.415 118.583 119.070 -0.119 0.000 2.662 217 H HA 0.460 5.015 4.556 -0.002 0.000 0.268 217 H C 1.492 176.664 175.328 -0.260 0.000 1.152 217 H CA 0.369 56.343 56.048 -0.124 0.000 1.072 217 H CB 0.642 30.518 29.762 0.190 0.000 1.660 217 H HN 0.403 nan 8.280 nan 0.000 0.584 218 S N 1.305 116.857 115.700 -0.247 0.000 3.581 218 S HA -0.196 4.273 4.470 -0.001 0.000 0.354 218 S C 0.246 174.818 174.600 -0.046 0.000 1.059 218 S CA 1.244 59.319 58.200 -0.208 0.000 1.060 218 S CB -1.155 61.822 63.200 -0.372 0.000 0.908 218 S HN 0.868 nan 8.310 nan 0.000 0.475 219 D N -1.884 118.525 120.400 0.017 0.000 2.567 219 D HA 0.361 5.000 4.640 -0.001 0.000 0.268 219 D C -0.267 176.058 176.300 0.041 0.000 1.448 219 D CA -0.092 53.936 54.000 0.048 0.000 0.811 219 D CB -0.092 40.764 40.800 0.093 0.000 1.192 219 D HN 0.300 nan 8.370 nan 0.000 0.488 220 V N 0.582 120.514 119.914 0.030 0.000 2.733 220 V HA 0.440 4.559 4.120 -0.001 0.000 0.306 220 V C -0.515 175.593 176.094 0.024 0.000 1.084 220 V CA -0.951 61.367 62.300 0.030 0.000 0.905 220 V CB 2.483 34.328 31.823 0.036 0.000 1.010 220 V HN -0.010 nan 8.190 nan 0.000 0.424 221 V N 5.934 125.863 119.914 0.026 0.000 2.370 221 V HA 0.704 4.823 4.120 -0.001 0.000 0.279 221 V C -0.120 176.001 176.094 0.045 0.000 1.029 221 V CA -0.133 62.184 62.300 0.028 0.000 0.870 221 V CB 1.270 33.108 31.823 0.025 0.000 0.984 221 V HN 0.909 nan 8.190 nan 0.000 0.451 222 M N 4.087 123.723 119.600 0.059 0.000 2.562 222 M HA 0.704 5.183 4.480 -0.001 0.000 0.281 222 M C -0.774 175.602 176.300 0.128 0.000 1.195 222 M CA -0.307 55.046 55.300 0.088 0.000 0.888 222 M CB 2.381 35.025 32.600 0.073 0.000 1.731 222 M HN 0.727 nan 8.290 nan 0.000 0.493 223 G N 2.754 111.669 108.800 0.192 0.000 2.498 223 G HA2 0.842 4.801 3.960 -0.001 0.000 0.312 223 G HA3 0.842 4.801 3.960 -0.001 0.000 0.312 223 G C -2.084 173.015 174.900 0.332 0.000 1.230 223 G CA -0.723 44.536 45.100 0.266 0.000 0.968 223 G HN 0.719 nan 8.290 nan 0.000 0.481 224 L N 0.158 121.606 121.223 0.375 0.000 2.445 224 L HA 0.613 4.952 4.340 -0.001 0.000 0.262 224 L C -0.962 176.164 176.870 0.428 0.000 0.974 224 L CA -1.056 54.000 54.840 0.360 0.000 0.822 224 L CB 2.752 44.975 42.059 0.274 0.000 1.339 224 L HN 0.283 nan 8.230 nan 0.000 0.409 225 V N 1.209 121.358 119.914 0.392 0.000 2.488 225 V HA 0.391 4.510 4.120 -0.001 0.000 0.293 225 V C -0.420 175.840 176.094 0.276 0.000 1.027 225 V CA -0.366 62.141 62.300 0.346 0.000 0.862 225 V CB 1.809 33.900 31.823 0.446 0.000 1.008 225 V HN 0.785 nan 8.190 nan 0.000 0.428 226 S N 3.159 118.998 115.700 0.233 0.000 2.525 226 S HA 0.841 5.310 4.470 -0.001 0.000 0.290 226 S C -0.580 174.111 174.600 0.151 0.000 1.152 226 S CA -0.555 57.756 58.200 0.184 0.000 1.072 226 S CB 2.039 65.343 63.200 0.173 0.000 1.027 226 S HN 0.646 nan 8.310 nan 0.000 0.500 227 V N 2.801 122.806 119.914 0.151 0.000 3.077 227 V HA 0.444 4.563 4.120 -0.001 0.000 0.299 227 V C -0.857 175.325 176.094 0.147 0.000 1.276 227 V CA -0.615 61.781 62.300 0.160 0.000 0.993 227 V CB 2.414 34.370 31.823 0.222 0.000 1.076 227 V HN 0.876 nan 8.190 nan 0.000 0.434 228 N N 1.532 120.299 118.700 0.113 0.000 2.545 228 N HA 0.111 4.850 4.740 -0.001 0.000 0.190 228 N C 0.643 176.245 175.510 0.152 0.000 1.043 228 N CA 0.871 53.964 53.050 0.071 0.000 0.879 228 N CB 0.220 38.714 38.487 0.012 0.000 1.210 228 N HN 0.685 nan 8.380 nan 0.000 0.437 229 C N 2.589 121.973 119.300 0.140 0.000 2.634 229 C HA 0.063 4.522 4.460 -0.001 0.000 0.418 229 C C 2.157 177.261 174.990 0.190 0.000 1.373 229 C CA -0.152 58.943 59.018 0.127 0.000 1.756 229 C CB 0.101 27.888 27.740 0.078 0.000 2.589 229 C HN 0.400 nan 8.230 nan 0.000 0.602 230 E N 2.184 122.485 120.200 0.169 0.000 2.047 230 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 230 E C 2.263 178.926 176.600 0.106 0.000 0.987 230 E CA 2.272 58.779 56.400 0.179 0.000 0.799 230 E CB 0.057 29.840 29.700 0.139 0.000 0.752 230 E HN 0.935 nan 8.360 nan 0.000 0.449 231 S N -0.093 115.649 115.700 0.070 0.000 2.387 231 S HA -0.121 4.349 4.470 -0.001 0.000 0.226 231 S C 1.979 176.602 174.600 0.039 0.000 1.026 231 S CA 0.879 59.099 58.200 0.033 0.000 0.972 231 S CB -0.454 62.758 63.200 0.020 0.000 0.814 231 S HN 0.254 nan 8.310 nan 0.000 0.477 232 L N 2.300 123.568 121.223 0.075 0.000 2.046 232 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 232 L C 2.546 179.484 176.870 0.113 0.000 1.077 232 L CA 2.111 57.006 54.840 0.093 0.000 0.747 232 L CB -1.148 40.977 42.059 0.110 0.000 0.896 232 L HN 0.550 nan 8.230 nan 0.000 0.432 233 H N -0.693 118.391 119.070 0.022 0.000 2.319 233 H HA -0.186 4.369 4.556 -0.002 0.000 0.299 233 H C 1.757 177.041 175.328 -0.073 0.000 1.092 233 H CA 1.883 57.897 56.048 -0.057 0.000 1.302 233 H CB 0.229 29.823 29.762 -0.280 0.000 1.373 233 H HN 0.407 nan 8.280 nan 0.000 0.497 234 N N 0.801 119.361 118.700 -0.233 0.000 2.120 234 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 234 N C 2.218 177.662 175.510 -0.111 0.000 1.024 234 N CA 1.020 53.921 53.050 -0.248 0.000 0.852 234 N CB -0.416 37.998 38.487 -0.122 0.000 1.003 234 N HN 0.451 nan 8.380 nan 0.000 0.424 235 R N 0.450 120.928 120.500 -0.036 0.000 2.081 235 R HA 0.039 4.378 4.340 -0.001 0.000 0.235 235 R C 2.314 178.682 176.300 0.114 0.000 1.131 235 R CA 0.775 56.897 56.100 0.036 0.000 0.960 235 R CB -0.418 29.906 30.300 0.039 0.000 0.856 235 R HN 0.184 nan 8.270 nan 0.000 0.436 236 L N 0.015 121.291 121.223 0.088 0.000 2.046 236 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 236 L C 2.638 179.587 176.870 0.131 0.000 1.077 236 L CA 1.111 56.042 54.840 0.152 0.000 0.747 236 L CB -0.248 41.930 42.059 0.199 0.000 0.896 236 L HN 0.047 nan 8.230 nan 0.000 0.432 237 R N -0.002 120.478 120.500 -0.034 0.000 2.096 237 R HA -0.211 4.128 4.340 -0.001 0.000 0.235 237 R C 2.148 178.465 176.300 0.029 0.000 1.127 237 R CA 1.519 57.575 56.100 -0.073 0.000 0.968 237 R CB -0.809 29.293 30.300 -0.331 0.000 0.861 237 R HN 0.260 nan 8.270 nan 0.000 0.440 238 F N 0.226 120.138 119.950 -0.064 0.000 2.126 238 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 238 F C 1.554 177.363 175.800 0.015 0.000 1.096 238 F CA 1.607 59.593 58.000 -0.024 0.000 1.255 238 F CB -0.113 38.872 39.000 -0.026 0.000 0.997 238 F HN 0.023 nan 8.300 nan 0.000 0.479 239 L N -0.256 121.042 121.223 0.124 0.000 2.179 239 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 239 L C 2.545 179.445 176.870 0.050 0.000 1.096 239 L CA 1.110 55.979 54.840 0.048 0.000 0.779 239 L CB -0.829 41.319 42.059 0.147 0.000 0.922 239 L HN 0.251 nan 8.230 nan 0.000 0.443 240 Q N 0.674 120.566 119.800 0.154 0.000 2.061 240 Q HA -0.287 4.053 4.340 -0.001 0.000 0.204 240 Q C 1.972 177.997 176.000 0.042 0.000 0.984 240 Q CA 2.336 58.260 55.803 0.203 0.000 0.846 240 Q CB -0.009 28.777 28.738 0.081 0.000 0.902 240 Q HN 0.417 nan 8.270 nan 0.000 0.421 241 N N -0.668 118.002 118.700 -0.051 0.000 2.171 241 N HA -0.062 4.677 4.740 -0.001 0.000 0.184 241 N C 1.584 177.009 175.510 -0.143 0.000 1.021 241 N CA 1.795 54.795 53.050 -0.083 0.000 0.854 241 N CB -0.094 38.321 38.487 -0.119 0.000 0.994 241 N HN 0.076 nan 8.380 nan 0.000 0.426 242 S N -0.332 115.194 115.700 -0.290 0.000 2.414 242 S HA 0.146 4.615 4.470 -0.001 0.000 0.227 242 S C 1.738 176.231 174.600 -0.179 0.000 1.022 242 S CA 0.425 58.429 58.200 -0.328 0.000 0.958 242 S CB 0.041 62.861 63.200 -0.634 0.000 0.797 242 S HN 0.301 nan 8.310 nan 0.000 0.493 243 L N 0.335 121.472 121.223 -0.143 0.000 2.416 243 L HA 0.260 4.599 4.340 -0.001 0.000 0.216 243 L C 1.712 178.545 176.870 -0.062 0.000 1.098 243 L CA 0.450 55.213 54.840 -0.129 0.000 0.840 243 L CB -0.667 41.267 42.059 -0.209 0.000 0.981 243 L HN 0.452 nan 8.230 nan 0.000 0.462 244 G N 0.942 109.733 108.800 -0.015 0.000 2.198 244 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 244 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 244 G C 0.467 175.397 174.900 0.049 0.000 1.025 244 G CA 0.244 45.359 45.100 0.025 0.000 0.769 244 G HN 0.483 nan 8.290 nan 0.000 0.507 245 A N -0.095 122.779 122.820 0.090 0.000 3.118 245 A HA 0.625 4.945 4.320 -0.001 0.000 0.256 245 A C 0.933 178.634 177.584 0.195 0.000 1.667 245 A CA 0.456 52.561 52.037 0.114 0.000 1.338 245 A CB -0.385 18.658 19.000 0.071 0.000 1.127 245 A HN 1.819 nan 8.150 nan 0.000 0.634 246 V N -1.503 118.471 119.914 0.099 0.000 2.713 246 V HA 0.751 4.870 4.120 -0.001 0.000 0.307 246 V C -2.506 173.606 176.094 0.029 0.000 1.052 246 V CA -2.388 59.938 62.300 0.043 0.000 0.967 246 V CB 1.491 33.314 31.823 0.001 0.000 1.019 246 V HN 0.428 nan 8.190 nan 0.000 0.459 247 P HA 0.247 nan 4.420 nan 0.000 0.282 247 P C -0.039 177.258 177.300 -0.006 0.000 1.249 247 P CA -0.124 62.982 63.100 0.011 0.000 0.806 247 P CB 1.475 33.180 31.700 0.008 0.000 0.984 248 S N 2.479 118.178 115.700 -0.002 0.000 2.558 248 S HA 0.045 4.514 4.470 -0.001 0.000 0.291 248 S C -1.326 173.267 174.600 -0.013 0.000 1.306 248 S CA -0.786 57.405 58.200 -0.014 0.000 1.056 248 S CB -0.403 62.792 63.200 -0.008 0.000 0.836 248 S HN 0.285 nan 8.310 nan 0.000 0.504 249 P HA -0.051 nan 4.420 nan 0.000 0.219 249 P C 1.046 178.351 177.300 0.007 0.000 1.146 249 P CA 1.107 64.195 63.100 -0.020 0.000 0.808 249 P CB 0.024 31.692 31.700 -0.052 0.000 0.779 250 I N -0.647 119.920 120.570 -0.004 0.000 2.286 250 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 250 I C 1.681 177.842 176.117 0.074 0.000 1.104 250 I CA 1.375 62.687 61.300 0.020 0.000 1.397 250 I CB -0.722 37.269 38.000 -0.015 0.000 1.072 250 I HN -0.121 nan 8.210 nan 0.000 0.417 251 D N 0.606 121.031 120.400 0.043 0.000 2.144 251 D HA -0.149 4.490 4.640 -0.001 0.000 0.199 251 D C 2.268 178.593 176.300 0.041 0.000 0.984 251 D CA 1.110 55.135 54.000 0.042 0.000 0.834 251 D CB -0.403 40.414 40.800 0.028 0.000 0.955 251 D HN 0.342 nan 8.370 nan 0.000 0.465 252 C N 0.117 119.441 119.300 0.040 0.000 2.429 252 C HA -0.163 4.296 4.460 -0.001 0.000 0.277 252 C C 2.470 177.479 174.990 0.033 0.000 1.262 252 C CA 0.162 59.197 59.018 0.028 0.000 1.733 252 C CB -1.112 26.643 27.740 0.024 0.000 2.010 252 C HN 0.386 nan 8.230 nan 0.000 0.483 253 Y N 1.346 121.619 120.300 -0.044 0.000 2.145 253 Y HA -0.172 4.377 4.550 -0.002 0.000 0.286 253 Y C 2.245 178.114 175.900 -0.052 0.000 1.145 253 Y CA 1.586 59.653 58.100 -0.054 0.000 1.148 253 Y CB -0.520 37.896 38.460 -0.073 0.000 0.981 253 Y HN 0.222 nan 8.280 nan 0.000 0.507 254 L N -1.086 120.152 121.223 0.025 0.000 2.042 254 L HA -0.296 4.043 4.340 -0.001 0.000 0.210 254 L C 2.859 179.648 176.870 -0.135 0.000 1.076 254 L CA 1.499 56.303 54.840 -0.060 0.000 0.749 254 L CB -0.867 41.215 42.059 0.039 0.000 0.893 254 L HN 0.462 nan 8.230 nan 0.000 0.432 255 C N 0.039 119.293 119.300 -0.076 0.000 2.446 255 C HA -0.163 4.296 4.460 -0.001 0.000 0.277 255 C C 2.563 177.492 174.990 -0.102 0.000 1.275 255 C CA 1.402 60.386 59.018 -0.055 0.000 1.727 255 C CB -1.089 26.640 27.740 -0.018 0.000 2.010 255 C HN 0.588 nan 8.230 nan 0.000 0.486 256 N N -0.432 118.173 118.700 -0.158 0.000 2.188 256 N HA -0.153 4.586 4.740 -0.001 0.000 0.184 256 N C 2.204 177.569 175.510 -0.243 0.000 1.018 256 N CA 0.747 53.690 53.050 -0.179 0.000 0.858 256 N CB -0.277 38.104 38.487 -0.177 0.000 0.989 256 N HN 0.519 nan 8.380 nan 0.000 0.426 257 R N 0.080 120.351 120.500 -0.382 0.000 2.066 257 R HA -0.077 4.263 4.340 -0.001 0.000 0.232 257 R C 2.164 178.334 176.300 -0.218 0.000 1.131 257 R CA 1.578 57.458 56.100 -0.366 0.000 0.955 257 R CB -0.489 29.520 30.300 -0.485 0.000 0.851 257 R HN 0.253 nan 8.270 nan 0.000 0.432 258 G N 1.095 109.780 108.800 -0.191 0.000 2.422 258 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 258 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 258 G C 1.255 176.193 174.900 0.062 0.000 1.146 258 G CA 0.271 45.341 45.100 -0.050 0.000 0.769 258 G HN 0.190 nan 8.290 nan 0.000 0.547 259 L N 0.747 121.972 121.223 0.004 0.000 2.187 259 L HA -0.030 4.309 4.340 -0.001 0.000 0.213 259 L C 2.631 179.529 176.870 0.048 0.000 1.100 259 L CA 1.370 56.224 54.840 0.023 0.000 0.765 259 L CB -0.317 41.720 42.059 -0.036 0.000 0.904 259 L HN 0.199 nan 8.230 nan 0.000 0.437 260 K N -1.167 119.241 120.400 0.012 0.000 2.439 260 K HA 0.006 4.326 4.320 -0.001 0.000 0.197 260 K C 1.386 178.077 176.600 0.153 0.000 1.041 260 K CA 1.352 57.662 56.287 0.038 0.000 0.970 260 K CB -0.217 32.264 32.500 -0.031 0.000 0.773 260 K HN 0.514 nan 8.250 nan 0.000 0.479 261 T N -1.909 112.723 114.554 0.129 0.000 3.085 261 T HA 0.106 4.455 4.350 -0.001 0.000 0.264 261 T C 1.523 176.253 174.700 0.051 0.000 1.019 261 T CA -0.357 61.785 62.100 0.070 0.000 0.910 261 T CB 0.052 68.954 68.868 0.057 0.000 1.059 261 T HN -0.069 nan 8.240 nan 0.000 0.542 262 L N 3.161 124.482 121.223 0.163 0.000 2.012 262 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 262 L C 2.744 179.534 176.870 -0.133 0.000 1.073 262 L CA 2.282 57.178 54.840 0.093 0.000 0.748 262 L CB -0.833 41.339 42.059 0.188 0.000 0.891 262 L HN 0.600 nan 8.230 nan 0.000 0.431 263 H N -0.468 118.421 119.070 -0.302 0.000 2.290 263 H HA -0.127 4.429 4.556 -0.001 0.000 0.298 263 H C 2.142 177.113 175.328 -0.595 0.000 1.087 263 H CA 2.394 57.967 56.048 -0.791 0.000 1.291 263 H CB -1.789 27.764 29.762 -0.350 0.000 1.369 263 H HN 0.370 nan 8.280 nan 0.000 0.492 264 V N -0.042 119.393 119.914 -0.798 0.000 2.515 264 V HA -0.117 4.002 4.120 -0.001 0.000 0.250 264 V C 2.671 178.590 176.094 -0.291 0.000 1.058 264 V CA 1.622 63.612 62.300 -0.516 0.000 1.064 264 V CB -0.665 30.851 31.823 -0.513 0.000 0.675 264 V HN 0.167 nan 8.190 nan 0.000 0.461 265 R N -0.616 119.747 120.500 -0.229 0.000 2.066 265 R HA 0.038 4.377 4.340 -0.001 0.000 0.232 265 R C 2.442 178.701 176.300 -0.068 0.000 1.131 265 R CA 1.790 57.809 56.100 -0.136 0.000 0.955 265 R CB -0.422 29.883 30.300 0.009 0.000 0.851 265 R HN 0.392 nan 8.270 nan 0.000 0.432 266 M N 0.829 120.382 119.600 -0.078 0.000 2.175 266 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 266 M C 1.869 178.308 176.300 0.232 0.000 1.063 266 M CA 1.445 56.769 55.300 0.040 0.000 1.119 266 M CB -0.709 31.660 32.600 -0.386 0.000 1.377 266 M HN 0.053 nan 8.290 nan 0.000 0.415 267 E N 0.388 120.619 120.200 0.051 0.000 2.085 267 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 267 E C 2.022 178.739 176.600 0.194 0.000 0.994 267 E CA 1.227 57.775 56.400 0.245 0.000 0.801 267 E CB -0.294 29.449 29.700 0.072 0.000 0.743 267 E HN 0.323 nan 8.360 nan 0.000 0.453 268 K N 0.385 120.808 120.400 0.038 0.000 2.103 268 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 268 K C 1.956 178.572 176.600 0.027 0.000 1.052 268 K CA 1.093 57.367 56.287 -0.022 0.000 0.945 268 K CB -0.236 32.186 32.500 -0.130 0.000 0.722 268 K HN 0.162 nan 8.250 nan 0.000 0.443 269 H N -0.676 118.493 119.070 0.164 0.000 2.387 269 H HA -0.142 4.413 4.556 -0.001 0.000 0.299 269 H C 1.810 177.311 175.328 0.288 0.000 1.099 269 H CA 1.578 57.753 56.048 0.212 0.000 1.315 269 H CB -0.317 29.585 29.762 0.234 0.000 1.380 269 H HN 0.188 nan 8.280 nan 0.000 0.513 270 F N 2.088 122.191 119.950 0.255 0.000 2.075 270 F HA -0.132 4.394 4.527 -0.002 0.000 0.297 270 F C 2.194 178.061 175.800 0.113 0.000 1.113 270 F CA 1.338 59.432 58.000 0.156 0.000 1.218 270 F CB -0.377 38.689 39.000 0.110 0.000 0.984 270 F HN -0.031 nan 8.300 nan 0.000 0.472 271 K N -0.026 120.432 120.400 0.097 0.000 2.009 271 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 271 K C 1.842 178.443 176.600 0.001 0.000 1.049 271 K CA 1.721 57.967 56.287 -0.067 0.000 0.929 271 K CB -0.311 32.155 32.500 -0.056 0.000 0.714 271 K HN 0.177 nan 8.250 nan 0.000 0.440 272 N N 0.146 118.877 118.700 0.051 0.000 2.120 272 N HA -0.102 4.637 4.740 -0.001 0.000 0.188 272 N C 1.851 177.394 175.510 0.056 0.000 1.024 272 N CA 1.386 54.463 53.050 0.045 0.000 0.852 272 N CB -0.649 37.865 38.487 0.044 0.000 1.003 272 N HN 0.325 nan 8.380 nan 0.000 0.424 273 G N 0.669 109.535 108.800 0.110 0.000 2.418 273 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 273 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 273 G C 1.600 176.321 174.900 -0.298 0.000 1.158 273 G CA 0.930 46.023 45.100 -0.012 0.000 0.771 273 G HN 0.205 nan 8.290 nan 0.000 0.545 274 M N 1.569 121.142 119.600 -0.045 0.000 2.108 274 M HA 0.135 4.614 4.480 -0.001 0.000 0.261 274 M C 2.673 178.940 176.300 -0.055 0.000 1.066 274 M CA 1.638 56.929 55.300 -0.015 0.000 1.107 274 M CB -0.488 32.178 32.600 0.110 0.000 1.356 274 M HN 0.235 nan 8.290 nan 0.000 0.406 275 A N -1.116 121.687 122.820 -0.028 0.000 1.877 275 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 275 A C 2.200 179.806 177.584 0.037 0.000 1.186 275 A CA 2.040 54.080 52.037 0.005 0.000 0.620 275 A CB -1.258 17.741 19.000 -0.002 0.000 0.822 275 A HN 0.375 nan 8.150 nan 0.000 0.443 276 V N -0.250 119.671 119.914 0.011 0.000 2.358 276 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 276 V C 3.057 179.168 176.094 0.029 0.000 1.047 276 V CA 1.914 64.250 62.300 0.059 0.000 1.035 276 V CB -1.128 30.742 31.823 0.079 0.000 0.658 276 V HN 0.625 nan 8.190 nan 0.000 0.452 277 A N -0.859 121.885 122.820 -0.126 0.000 1.902 277 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 277 A C 2.158 179.726 177.584 -0.026 0.000 1.181 277 A CA 1.955 53.909 52.037 -0.138 0.000 0.623 277 A CB -0.478 18.293 19.000 -0.382 0.000 0.818 277 A HN 0.622 nan 8.150 nan 0.000 0.443 278 Q N -1.813 117.991 119.800 0.007 0.000 2.084 278 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 278 Q C 1.919 177.933 176.000 0.024 0.000 0.978 278 Q CA 1.627 57.447 55.803 0.028 0.000 0.844 278 Q CB -0.323 28.441 28.738 0.044 0.000 0.898 278 Q HN 0.770 nan 8.270 nan 0.000 0.426 279 F N 1.138 121.052 119.950 -0.060 0.000 2.102 279 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 279 F C 1.684 177.429 175.800 -0.093 0.000 1.105 279 F CA 1.287 59.251 58.000 -0.059 0.000 1.239 279 F CB -0.131 38.843 39.000 -0.043 0.000 0.991 279 F HN -0.053 nan 8.300 nan 0.000 0.474 280 L N 0.106 121.199 121.223 -0.217 0.000 2.093 280 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 280 L C 2.483 179.160 176.870 -0.321 0.000 1.085 280 L CA 1.737 56.338 54.840 -0.398 0.000 0.755 280 L CB -0.808 41.008 42.059 -0.405 0.000 0.904 280 L HN 0.235 nan 8.230 nan 0.000 0.435 281 E N 0.133 120.220 120.200 -0.188 0.000 2.150 281 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 281 E C 1.885 178.388 176.600 -0.162 0.000 0.985 281 E CA 1.260 57.586 56.400 -0.122 0.000 0.814 281 E CB 0.141 29.812 29.700 -0.049 0.000 0.752 281 E HN 0.454 nan 8.360 nan 0.000 0.466 282 S N 0.016 115.586 115.700 -0.217 0.000 2.660 282 S HA 0.064 4.533 4.470 -0.001 0.000 0.227 282 S C 0.291 174.704 174.600 -0.312 0.000 0.948 282 S CA -0.573 57.497 58.200 -0.217 0.000 0.948 282 S CB -0.052 63.049 63.200 -0.165 0.000 0.779 282 S HN 0.090 nan 8.310 nan 0.000 0.487 283 N N 2.441 120.910 118.700 -0.386 0.000 2.419 283 N HA 0.282 5.021 4.740 -0.001 0.000 0.277 283 N C -2.038 173.275 175.510 -0.327 0.000 1.006 283 N CA -1.814 50.979 53.050 -0.428 0.000 0.923 283 N CB 2.079 40.240 38.487 -0.544 0.000 1.140 283 N HN 0.039 nan 8.380 nan 0.000 0.488 284 P HA 0.004 nan 4.420 nan 0.000 0.233 284 P C 0.569 177.591 177.300 -0.464 0.000 1.167 284 P CA 0.739 63.536 63.100 -0.506 0.000 0.770 284 P CB 0.159 31.422 31.700 -0.728 0.000 0.837 285 W N 0.100 121.351 121.300 -0.082 0.000 3.316 285 W HA 0.228 4.887 4.660 -0.001 0.000 0.327 285 W C -0.041 176.442 176.519 -0.060 0.000 1.232 285 W CA -0.076 57.234 57.345 -0.059 0.000 1.805 285 W CB 0.287 29.733 29.460 -0.023 0.000 1.090 285 W HN -0.289 nan 8.180 nan 0.000 0.654 286 V N 1.211 121.165 119.914 0.067 0.000 2.370 286 V HA 0.069 4.188 4.120 -0.001 0.000 0.283 286 V C 1.150 177.281 176.094 0.062 0.000 1.023 286 V CA -0.303 62.037 62.300 0.066 0.000 0.857 286 V CB 1.891 33.665 31.823 -0.081 0.000 0.985 286 V HN -0.175 nan 8.190 nan 0.000 0.443 287 E N 4.465 124.739 120.200 0.123 0.000 2.047 287 E HA -0.032 4.317 4.350 -0.001 0.000 0.191 287 E C 0.706 177.354 176.600 0.080 0.000 0.987 287 E CA 1.451 57.899 56.400 0.079 0.000 0.799 287 E CB 0.252 30.002 29.700 0.084 0.000 0.752 287 E HN 0.622 nan 8.360 nan 0.000 0.449 288 K N -1.001 119.505 120.400 0.177 0.000 2.572 288 K HA 0.349 4.668 4.320 -0.001 0.000 0.263 288 K C -1.908 174.853 176.600 0.269 0.000 0.932 288 K CA -0.647 55.748 56.287 0.179 0.000 0.838 288 K CB 1.755 34.350 32.500 0.158 0.000 1.366 288 K HN -0.086 nan 8.250 nan 0.000 0.425 289 V N 4.500 124.530 119.914 0.194 0.000 2.555 289 V HA 0.534 4.654 4.120 -0.001 0.000 0.302 289 V C -0.340 175.889 176.094 0.224 0.000 1.038 289 V CA -0.786 61.645 62.300 0.217 0.000 0.887 289 V CB 1.623 33.524 31.823 0.130 0.000 0.991 289 V HN 0.606 nan 8.190 nan 0.000 0.434 290 I N 5.165 125.898 120.570 0.272 0.000 2.405 290 I HA 0.425 4.594 4.170 -0.001 0.000 0.280 290 I C -1.397 174.987 176.117 0.446 0.000 1.027 290 I CA -0.459 61.017 61.300 0.293 0.000 1.161 290 I CB 0.884 39.024 38.000 0.234 0.000 1.300 290 I HN 0.596 nan 8.210 nan 0.000 0.463 291 Y N 8.520 129.017 120.300 0.327 0.000 2.331 291 Y HA 0.416 4.965 4.550 -0.001 0.000 0.326 291 Y C -2.283 173.769 175.900 0.252 0.000 1.020 291 Y CA -2.242 56.020 58.100 0.269 0.000 1.136 291 Y CB 2.268 40.844 38.460 0.193 0.000 1.157 291 Y HN 0.295 nan 8.280 nan 0.000 0.444 292 P HA -0.137 nan 4.420 nan 0.000 0.218 292 P C 1.301 178.494 177.300 -0.178 0.000 1.146 292 P CA 2.302 65.077 63.100 -0.541 0.000 0.820 292 P CB 0.284 31.661 31.700 -0.540 0.000 0.778 293 G N -1.627 106.935 108.800 -0.397 0.000 2.744 293 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.211 293 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.211 293 G C 0.369 175.426 174.900 0.261 0.000 1.143 293 G CA -0.009 45.202 45.100 0.184 0.000 0.788 293 G HN 0.221 nan 8.290 nan 0.000 0.534 294 L N 0.390 121.693 121.223 0.133 0.000 2.312 294 L HA 0.264 4.603 4.340 -0.001 0.000 0.281 294 L C -1.331 175.251 176.870 -0.481 0.000 1.070 294 L CA -2.063 52.755 54.840 -0.038 0.000 0.805 294 L CB 2.187 44.330 42.059 0.140 0.000 1.174 294 L HN -0.116 nan 8.230 nan 0.000 0.434 295 P HA -0.198 nan 4.420 nan 0.000 0.218 295 P C 1.454 178.676 177.300 -0.130 0.000 1.146 295 P CA 1.229 64.054 63.100 -0.459 0.000 0.813 295 P CB 0.161 31.756 31.700 -0.175 0.000 0.778 296 S N -2.646 113.021 115.700 -0.055 0.000 2.474 296 S HA -0.159 4.310 4.470 -0.001 0.000 0.235 296 S C 1.136 175.767 174.600 0.052 0.000 0.997 296 S CA 0.316 58.523 58.200 0.011 0.000 0.949 296 S CB -1.313 61.900 63.200 0.021 0.000 0.766 296 S HN 0.229 nan 8.310 nan 0.000 0.517 297 H N 4.234 123.315 119.070 0.019 0.000 2.886 297 H HA 0.141 4.696 4.556 -0.002 0.000 0.329 297 H C -1.618 173.758 175.328 0.080 0.000 1.044 297 H CA -1.213 54.878 56.048 0.072 0.000 1.456 297 H CB 1.267 31.085 29.762 0.093 0.000 1.464 297 H HN 0.114 nan 8.280 nan 0.000 0.573 298 P HA -0.109 nan 4.420 nan 0.000 0.222 298 P C 0.199 177.608 177.300 0.182 0.000 1.147 298 P CA 1.115 64.244 63.100 0.048 0.000 0.790 298 P CB 0.442 32.114 31.700 -0.047 0.000 0.780 299 Q N -2.235 117.817 119.800 0.420 0.000 2.175 299 Q HA 0.083 4.422 4.340 -0.001 0.000 0.225 299 Q C 1.402 177.492 176.000 0.150 0.000 0.837 299 Q CA -0.170 55.777 55.803 0.240 0.000 1.032 299 Q CB -0.572 28.281 28.738 0.193 0.000 1.137 299 Q HN 0.261 nan 8.270 nan 0.000 0.483 300 H N 1.329 120.463 119.070 0.107 0.000 2.357 300 H HA -0.174 4.381 4.556 -0.002 0.000 0.296 300 H C 1.375 176.635 175.328 -0.115 0.000 1.108 300 H CA 2.019 58.051 56.048 -0.026 0.000 1.273 300 H CB 0.606 30.384 29.762 0.027 0.000 1.367 300 H HN 0.155 nan 8.280 nan 0.000 0.498 301 E N -0.133 119.960 120.200 -0.178 0.000 2.072 301 E HA -0.106 4.243 4.350 -0.001 0.000 0.190 301 E C 2.426 178.881 176.600 -0.243 0.000 0.982 301 E CA 0.798 57.039 56.400 -0.265 0.000 0.803 301 E CB -0.557 29.072 29.700 -0.118 0.000 0.755 301 E HN 0.431 nan 8.360 nan 0.000 0.453 302 L N 0.921 122.058 121.223 -0.143 0.000 2.012 302 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 302 L C 2.263 179.041 176.870 -0.153 0.000 1.073 302 L CA 1.354 56.127 54.840 -0.112 0.000 0.748 302 L CB -0.662 41.367 42.059 -0.050 0.000 0.891 302 L HN -0.107 nan 8.230 nan 0.000 0.431 303 V N -0.013 119.785 119.914 -0.194 0.000 2.324 303 V HA -0.372 3.747 4.120 -0.001 0.000 0.250 303 V C 2.636 178.567 176.094 -0.272 0.000 1.060 303 V CA 2.363 64.538 62.300 -0.208 0.000 1.042 303 V CB -0.833 30.851 31.823 -0.232 0.000 0.650 303 V HN 0.497 nan 8.190 nan 0.000 0.450 304 K N -0.559 119.529 120.400 -0.519 0.000 2.155 304 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 304 K C 2.358 178.763 176.600 -0.326 0.000 1.052 304 K CA 0.899 56.759 56.287 -0.711 0.000 0.948 304 K CB -0.168 31.750 32.500 -0.971 0.000 0.728 304 K HN 0.430 nan 8.250 nan 0.000 0.448 305 R N 0.840 121.204 120.500 -0.227 0.000 2.115 305 R HA -0.124 4.215 4.340 -0.001 0.000 0.226 305 R C 1.992 178.253 176.300 -0.065 0.000 1.100 305 R CA 1.360 57.386 56.100 -0.123 0.000 0.980 305 R CB 0.057 30.300 30.300 -0.096 0.000 0.875 305 R HN 0.397 nan 8.270 nan 0.000 0.445 306 Q N -1.223 118.543 119.800 -0.056 0.000 2.189 306 Q HA 0.206 4.545 4.340 -0.001 0.000 0.223 306 Q C -0.273 175.747 176.000 0.033 0.000 0.828 306 Q CA -0.170 55.631 55.803 -0.004 0.000 0.967 306 Q CB 0.866 29.598 28.738 -0.010 0.000 1.139 306 Q HN 0.059 nan 8.270 nan 0.000 0.497 307 C N 0.371 119.684 119.300 0.022 0.000 2.994 307 C HA 0.500 4.959 4.460 -0.001 0.000 0.304 307 C C 1.245 176.254 174.990 0.032 0.000 1.273 307 C CA -0.178 58.867 59.018 0.045 0.000 1.537 307 C CB 1.873 29.624 27.740 0.018 0.000 2.001 307 C HN 0.515 nan 8.230 nan 0.000 0.471 308 T N -1.733 112.740 114.554 -0.134 0.000 3.086 308 T HA 0.517 4.866 4.350 -0.001 0.000 0.250 308 T C 0.562 174.946 174.700 -0.527 0.000 1.074 308 T CA 0.656 62.522 62.100 -0.390 0.000 0.988 308 T CB -0.062 68.287 68.868 -0.865 0.000 0.988 308 T HN 1.615 nan 8.240 nan 0.000 0.530 309 G N -0.728 107.615 108.800 -0.763 0.000 2.317 309 G HA2 0.434 4.393 3.960 -0.001 0.000 0.293 309 G HA3 0.434 4.393 3.960 -0.001 0.000 0.293 309 G C -1.579 172.078 174.900 -2.072 0.000 1.287 309 G CA -0.382 43.613 45.100 -1.842 0.000 0.850 309 G HN 0.421 nan 8.290 nan 0.000 0.515 310 C N -0.403 117.183 119.300 -2.857 0.000 2.848 310 C HA 0.962 5.422 4.460 -0.001 0.000 0.317 310 C C 0.956 175.270 174.990 -1.126 0.000 1.260 310 C CA 0.073 58.138 59.018 -1.587 0.000 1.656 310 C CB 1.270 28.410 27.740 -1.001 0.000 2.174 310 C HN 1.219 nan 8.230 nan 0.000 0.479 311 T N -1.178 113.144 114.554 -0.386 0.000 2.892 311 T HA 0.555 4.904 4.350 -0.001 0.000 0.280 311 T C 1.001 175.848 174.700 0.245 0.000 1.004 311 T CA 0.296 62.358 62.100 -0.065 0.000 0.950 311 T CB 0.833 69.606 68.868 -0.158 0.000 1.309 311 T HN 0.921 nan 8.240 nan 0.000 0.592 312 G N -0.217 108.741 108.800 0.263 0.000 3.042 312 G HA2 0.222 4.181 3.960 -0.001 0.000 0.212 312 G HA3 0.222 4.181 3.960 -0.001 0.000 0.212 312 G C 0.449 175.498 174.900 0.248 0.000 1.166 312 G CA -0.353 44.939 45.100 0.319 0.000 0.767 312 G HN 0.476 nan 8.290 nan 0.000 0.546 313 M N 1.785 121.504 119.600 0.199 0.000 2.194 313 M HA 0.302 4.781 4.480 -0.001 0.000 0.347 313 M C -0.737 175.741 176.300 0.296 0.000 1.439 313 M CA -0.443 54.910 55.300 0.088 0.000 1.131 313 M CB 0.700 33.121 32.600 -0.298 0.000 1.733 313 M HN -0.219 nan 8.290 nan 0.000 0.467 314 V N 3.769 123.837 119.914 0.256 0.000 2.443 314 V HA 0.437 4.556 4.120 -0.001 0.000 0.293 314 V C 0.129 176.398 176.094 0.291 0.000 1.021 314 V CA -0.688 61.789 62.300 0.295 0.000 0.848 314 V CB 1.933 33.843 31.823 0.145 0.000 0.998 314 V HN 0.831 nan 8.190 nan 0.000 0.424 315 T N 6.306 121.034 114.554 0.290 0.000 2.867 315 T HA 0.799 5.148 4.350 -0.001 0.000 0.282 315 T C -0.571 174.274 174.700 0.241 0.000 1.000 315 T CA -0.164 62.045 62.100 0.182 0.000 1.042 315 T CB 0.895 69.831 68.868 0.112 0.000 0.973 315 T HN 0.634 nan 8.240 nan 0.000 0.465 316 F N 0.085 119.977 119.950 -0.096 0.000 2.686 316 F HA 0.711 5.237 4.527 -0.002 0.000 0.311 316 F C -2.168 173.486 175.800 -0.244 0.000 1.128 316 F CA -1.757 56.188 58.000 -0.092 0.000 0.946 316 F CB 1.152 40.128 39.000 -0.040 0.000 1.336 316 F HN 0.395 nan 8.300 nan 0.000 0.457 317 Y N 3.085 123.418 120.300 0.056 0.000 2.331 317 Y HA 0.514 5.063 4.550 -0.001 0.000 0.338 317 Y C 0.196 176.134 175.900 0.063 0.000 0.976 317 Y CA -0.816 57.249 58.100 -0.057 0.000 1.137 317 Y CB 1.534 39.989 38.460 -0.007 0.000 1.172 317 Y HN 0.705 nan 8.280 nan 0.000 0.478 318 I N 4.170 124.773 120.570 0.054 0.000 2.638 318 I HA 0.136 4.305 4.170 -0.001 0.000 0.286 318 I C -0.052 176.130 176.117 0.109 0.000 1.088 318 I CA -0.392 60.984 61.300 0.127 0.000 1.397 318 I CB 0.446 38.451 38.000 0.009 0.000 1.414 318 I HN 0.589 nan 8.210 nan 0.000 0.566 319 K N 4.622 125.078 120.400 0.094 0.000 2.276 319 K HA 0.392 4.711 4.320 -0.001 0.000 0.259 319 K C 0.465 177.023 176.600 -0.069 0.000 1.001 319 K CA 0.727 57.031 56.287 0.030 0.000 0.927 319 K CB 0.425 32.952 32.500 0.046 0.000 0.969 319 K HN 0.961 nan 8.250 nan 0.000 0.490 320 G N 0.424 109.167 108.800 -0.095 0.000 2.503 320 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.235 320 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.235 320 G C -0.246 174.730 174.900 0.127 0.000 1.179 320 G CA -0.131 44.883 45.100 -0.143 0.000 0.944 320 G HN 0.830 nan 8.290 nan 0.000 0.580 321 T N -2.547 112.245 114.554 0.395 0.000 2.773 321 T HA 0.641 4.991 4.350 -0.001 0.000 0.278 321 T C 1.382 176.175 174.700 0.156 0.000 1.011 321 T CA 0.498 62.727 62.100 0.215 0.000 1.014 321 T CB 1.523 70.487 68.868 0.160 0.000 1.293 321 T HN 1.778 nan 8.240 nan 0.000 0.554 322 L N 0.779 122.045 121.223 0.071 0.000 2.064 322 L HA -0.162 4.177 4.340 -0.001 0.000 0.216 322 L C 2.777 179.649 176.870 0.003 0.000 1.077 322 L CA 2.365 57.225 54.840 0.033 0.000 0.766 322 L CB -1.129 40.939 42.059 0.014 0.000 0.890 322 L HN 0.924 nan 8.230 nan 0.000 0.435 323 Q N -1.352 118.413 119.800 -0.058 0.000 2.077 323 Q HA -0.291 4.048 4.340 -0.001 0.000 0.206 323 Q C 2.149 178.038 176.000 -0.185 0.000 0.989 323 Q CA 2.397 58.102 55.803 -0.163 0.000 0.853 323 Q CB -0.187 28.375 28.738 -0.293 0.000 0.907 323 Q HN 0.749 nan 8.270 nan 0.000 0.418 324 H N -0.601 118.462 119.070 -0.012 0.000 2.357 324 H HA -0.035 4.520 4.556 -0.002 0.000 0.301 324 H C 1.969 177.323 175.328 0.045 0.000 1.082 324 H CA 1.371 57.411 56.048 -0.014 0.000 1.342 324 H CB -0.192 29.557 29.762 -0.022 0.000 1.389 324 H HN 0.427 nan 8.280 nan 0.000 0.511 325 A N 1.147 124.055 122.820 0.146 0.000 1.908 325 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 325 A C 2.071 179.750 177.584 0.158 0.000 1.181 325 A CA 2.024 54.137 52.037 0.126 0.000 0.627 325 A CB -0.334 18.692 19.000 0.043 0.000 0.818 325 A HN 0.523 nan 8.150 nan 0.000 0.445 326 E N -0.577 119.668 120.200 0.075 0.000 2.107 326 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 326 E C 1.893 178.512 176.600 0.032 0.000 0.982 326 E CA 0.944 57.370 56.400 0.043 0.000 0.809 326 E CB -0.230 29.472 29.700 0.003 0.000 0.756 326 E HN 0.701 nan 8.360 nan 0.000 0.459 327 I N 0.774 121.358 120.570 0.022 0.000 2.252 327 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 327 I C 2.320 178.460 176.117 0.038 0.000 1.102 327 I CA 0.817 62.116 61.300 -0.001 0.000 1.385 327 I CB -0.219 37.751 38.000 -0.049 0.000 1.064 327 I HN 0.075 nan 8.210 nan 0.000 0.414 328 F N 1.910 121.849 119.950 -0.018 0.000 2.069 328 F HA -0.256 4.271 4.527 -0.001 0.000 0.298 328 F C 2.181 177.985 175.800 0.006 0.000 1.113 328 F CA 1.817 59.820 58.000 0.006 0.000 1.214 328 F CB -0.475 38.557 39.000 0.053 0.000 0.978 328 F HN -0.122 nan 8.300 nan 0.000 0.474 329 L N 0.396 121.536 121.223 -0.139 0.000 2.046 329 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 329 L C 2.615 179.368 176.870 -0.196 0.000 1.077 329 L CA 1.991 56.694 54.840 -0.229 0.000 0.747 329 L CB -0.875 41.184 42.059 -0.001 0.000 0.896 329 L HN 0.162 nan 8.230 nan 0.000 0.432 330 K N 0.141 120.477 120.400 -0.107 0.000 2.152 330 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 330 K C 1.683 178.224 176.600 -0.099 0.000 1.048 330 K CA 1.348 57.588 56.287 -0.078 0.000 0.933 330 K CB 0.012 32.484 32.500 -0.047 0.000 0.721 330 K HN 0.362 nan 8.250 nan 0.000 0.447 331 N N 0.482 119.095 118.700 -0.145 0.000 2.412 331 N HA 0.015 4.754 4.740 -0.001 0.000 0.184 331 N C -0.165 175.253 175.510 -0.152 0.000 1.101 331 N CA 0.097 53.072 53.050 -0.124 0.000 0.881 331 N CB 0.228 38.658 38.487 -0.095 0.000 0.969 331 N HN 0.142 nan 8.380 nan 0.000 0.459 332 L N 1.451 122.531 121.223 -0.238 0.000 2.499 332 L HA -0.013 4.326 4.340 -0.001 0.000 0.273 332 L C 1.275 178.114 176.870 -0.052 0.000 1.195 332 L CA 0.534 55.269 54.840 -0.175 0.000 0.882 332 L CB 0.563 42.493 42.059 -0.216 0.000 1.133 332 L HN -0.098 nan 8.230 nan 0.000 0.483 333 K N 2.433 122.831 120.400 -0.004 0.000 2.373 333 K HA 0.095 4.414 4.320 -0.001 0.000 0.200 333 K C 0.773 177.395 176.600 0.036 0.000 1.054 333 K CA -0.093 56.202 56.287 0.012 0.000 1.065 333 K CB 0.636 33.139 32.500 0.005 0.000 0.886 333 K HN 0.427 nan 8.250 nan 0.000 0.546 334 L N -0.416 120.855 121.223 0.080 0.000 2.614 334 L HA 0.400 4.739 4.340 -0.001 0.000 0.185 334 L C -0.224 176.682 176.870 0.060 0.000 1.098 334 L CA 0.554 55.428 54.840 0.056 0.000 0.852 334 L CB 0.055 42.139 42.059 0.042 0.000 1.213 334 L HN -0.161 nan 8.230 nan 0.000 0.491 335 F N 1.455 121.398 119.950 -0.012 0.000 2.629 335 F HA 0.196 4.722 4.527 -0.002 0.000 0.369 335 F C 0.763 176.556 175.800 -0.012 0.000 1.125 335 F CA 0.734 58.734 58.000 0.001 0.000 1.330 335 F CB 0.087 39.091 39.000 0.006 0.000 1.071 335 F HN -0.043 nan 8.300 nan 0.000 0.595 336 T N 4.977 119.631 114.554 0.167 0.000 2.794 336 T HA 0.363 4.713 4.350 -0.001 0.000 0.280 336 T C -0.711 174.051 174.700 0.103 0.000 0.987 336 T CA -0.612 61.546 62.100 0.096 0.000 0.993 336 T CB 1.185 70.086 68.868 0.055 0.000 0.939 336 T HN 0.379 nan 8.240 nan 0.000 0.449 337 L N 4.043 125.305 121.223 0.066 0.000 2.369 337 L HA 0.620 4.959 4.340 -0.001 0.000 0.279 337 L C -0.125 176.776 176.870 0.052 0.000 1.108 337 L CA 0.523 55.398 54.840 0.058 0.000 0.852 337 L CB -0.970 41.107 42.059 0.030 0.000 1.169 337 L HN 0.870 nan 8.230 nan 0.000 0.452 338 A N 4.164 127.021 122.820 0.061 0.000 2.583 338 A HA 0.512 4.831 4.320 -0.001 0.000 0.292 338 A C -0.912 176.708 177.584 0.060 0.000 1.045 338 A CA -0.852 51.215 52.037 0.050 0.000 0.672 338 A CB 0.653 19.676 19.000 0.037 0.000 1.283 338 A HN 0.644 nan 8.150 nan 0.000 0.419 339 E N 0.482 120.716 120.200 0.057 0.000 2.322 339 E HA 0.623 4.972 4.350 -0.001 0.000 0.257 339 E C 0.277 176.907 176.600 0.049 0.000 1.155 339 E CA 0.365 56.809 56.400 0.074 0.000 0.936 339 E CB 1.106 30.856 29.700 0.083 0.000 1.130 339 E HN 1.167 nan 8.360 nan 0.000 0.465 340 S N -1.345 114.392 115.700 0.061 0.000 4.024 340 S HA -0.115 4.354 4.470 -0.001 0.000 0.651 340 S C -1.358 173.224 174.600 -0.031 0.000 1.390 340 S CA 0.366 58.570 58.200 0.008 0.000 1.539 340 S CB -0.523 62.656 63.200 -0.035 0.000 0.334 340 S HN 0.601 nan 8.310 nan 0.000 1.574 341 L N -1.832 119.317 121.223 -0.123 0.000 2.892 341 L HA 0.837 5.176 4.340 -0.001 0.000 0.269 341 L C 0.888 177.478 176.870 -0.468 0.000 1.058 341 L CA 0.046 54.740 54.840 -0.244 0.000 0.923 341 L CB 0.859 42.781 42.059 -0.229 0.000 1.518 341 L HN 2.173 nan 8.230 nan 0.000 0.402 342 G N -1.174 107.147 108.800 -0.797 0.000 2.159 342 G HA2 0.026 3.985 3.960 -0.001 0.000 0.256 342 G HA3 0.026 3.985 3.960 -0.001 0.000 0.256 342 G C 0.344 174.843 174.900 -0.669 0.000 0.977 342 G CA 0.267 44.513 45.100 -1.424 0.000 0.652 342 G HN 1.406 nan 8.290 nan 0.000 0.531 343 G N -0.643 107.891 108.800 -0.443 0.000 2.535 343 G HA2 0.657 4.616 3.960 -0.001 0.000 0.303 343 G HA3 0.657 4.616 3.960 -0.001 0.000 0.303 343 G C 0.841 175.590 174.900 -0.251 0.000 1.237 343 G CA -0.280 44.549 45.100 -0.451 0.000 0.986 343 G HN 0.668 nan 8.290 nan 0.000 0.494 344 F N -0.771 119.132 119.950 -0.078 0.000 2.451 344 F HA 0.151 4.677 4.527 -0.001 0.000 0.299 344 F C 1.252 177.017 175.800 -0.057 0.000 1.101 344 F CA 0.167 58.123 58.000 -0.073 0.000 1.436 344 F CB -0.274 38.632 39.000 -0.157 0.000 1.074 344 F HN 0.289 nan 8.300 nan 0.000 0.553 345 E N 1.526 121.800 120.200 0.125 0.000 2.214 345 E HA 0.299 4.648 4.350 -0.001 0.000 0.274 345 E C -0.987 175.575 176.600 -0.063 0.000 0.977 345 E CA -0.781 55.668 56.400 0.081 0.000 0.827 345 E CB 1.671 31.439 29.700 0.114 0.000 1.130 345 E HN -0.006 nan 8.360 nan 0.000 0.394 346 S N 2.042 117.633 115.700 -0.181 0.000 2.523 346 S HA 0.416 4.885 4.470 -0.001 0.000 0.275 346 S C 0.061 174.568 174.600 -0.155 0.000 1.281 346 S CA -0.570 57.407 58.200 -0.373 0.000 1.050 346 S CB 0.158 62.709 63.200 -1.081 0.000 0.937 346 S HN 0.343 nan 8.310 nan 0.000 0.492 347 L N 2.103 123.368 121.223 0.070 0.000 2.354 347 L HA 0.894 5.233 4.340 -0.001 0.000 0.264 347 L C -0.236 176.865 176.870 0.385 0.000 1.008 347 L CA -0.927 54.028 54.840 0.192 0.000 0.819 347 L CB 1.941 44.045 42.059 0.076 0.000 1.339 347 L HN 0.672 nan 8.230 nan 0.000 0.420 348 A N 1.773 124.767 122.820 0.291 0.000 2.449 348 A HA 0.817 5.136 4.320 -0.001 0.000 0.302 348 A C -1.156 176.513 177.584 0.143 0.000 1.048 348 A CA -0.390 51.787 52.037 0.233 0.000 0.708 348 A CB 2.093 21.200 19.000 0.178 0.000 1.274 348 A HN 0.828 nan 8.150 nan 0.000 0.410 349 E N 0.163 120.433 120.200 0.116 0.000 2.454 349 E HA 0.655 5.004 4.350 -0.001 0.000 0.279 349 E C -1.907 174.719 176.600 0.043 0.000 1.029 349 E CA -0.848 55.602 56.400 0.083 0.000 0.831 349 E CB 1.368 31.125 29.700 0.095 0.000 1.405 349 E HN 0.596 nan 8.360 nan 0.000 0.463 350 L N 1.976 123.220 121.223 0.035 0.000 2.384 350 L HA 0.453 4.793 4.340 -0.001 0.000 0.261 350 L C -2.286 174.596 176.870 0.020 0.000 1.024 350 L CA -2.167 52.673 54.840 -0.000 0.000 0.899 350 L CB 1.507 43.570 42.059 0.007 0.000 1.243 350 L HN 0.479 nan 8.230 nan 0.000 0.449 351 P HA -0.195 nan 4.420 nan 0.000 0.216 351 P C 1.429 178.777 177.300 0.080 0.000 1.153 351 P CA 1.872 65.013 63.100 0.069 0.000 0.858 351 P CB 0.280 31.937 31.700 -0.071 0.000 0.789 352 A N -1.106 121.727 122.820 0.022 0.000 1.978 352 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 352 A C 2.113 179.719 177.584 0.036 0.000 1.170 352 A CA 1.582 53.636 52.037 0.029 0.000 0.636 352 A CB -1.382 17.623 19.000 0.008 0.000 0.810 352 A HN 0.195 nan 8.150 nan 0.000 0.448 353 I N -2.486 118.105 120.570 0.034 0.000 3.708 353 I HA 0.043 4.212 4.170 -0.001 0.000 0.302 353 I C 2.083 178.222 176.117 0.036 0.000 1.255 353 I CA 0.262 61.579 61.300 0.028 0.000 1.362 353 I CB 0.039 38.052 38.000 0.021 0.000 1.100 353 I HN 0.311 nan 8.210 nan 0.000 0.434 354 M N 0.005 119.639 119.600 0.056 0.000 2.547 354 M HA 0.043 4.522 4.480 -0.001 0.000 0.151 354 M C 2.272 178.617 176.300 0.075 0.000 1.481 354 M CA 1.103 56.441 55.300 0.063 0.000 1.387 354 M CB -0.454 32.190 32.600 0.072 0.000 0.782 354 M HN 0.030 nan 8.290 nan 0.000 0.480 355 T N -1.947 112.690 114.554 0.137 0.000 2.929 355 T HA -0.133 4.216 4.350 -0.001 0.000 0.271 355 T C 0.830 175.476 174.700 -0.091 0.000 1.085 355 T CA 1.508 63.676 62.100 0.115 0.000 1.125 355 T CB -0.511 68.532 68.868 0.291 0.000 0.874 355 T HN 0.402 nan 8.240 nan 0.000 0.494 356 H N -0.270 118.787 119.070 -0.023 0.000 2.512 356 H HA 0.730 5.285 4.556 -0.002 0.000 0.276 356 H C 1.824 177.120 175.328 -0.054 0.000 1.126 356 H CA -0.156 55.858 56.048 -0.058 0.000 1.060 356 H CB 0.060 29.804 29.762 -0.030 0.000 1.646 356 H HN 0.432 nan 8.280 nan 0.000 0.571 357 A N 0.382 123.214 122.820 0.019 0.000 2.015 357 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 357 A C 2.190 179.753 177.584 -0.035 0.000 1.163 357 A CA 1.535 53.572 52.037 -0.001 0.000 0.646 357 A CB -0.412 18.587 19.000 -0.001 0.000 0.806 357 A HN 0.458 nan 8.150 nan 0.000 0.448 358 S N -0.809 114.841 115.700 -0.082 0.000 2.507 358 S HA 0.092 4.561 4.470 -0.001 0.000 0.235 358 S C 0.513 175.054 174.600 -0.097 0.000 0.988 358 S CA 0.431 58.569 58.200 -0.103 0.000 0.944 358 S CB -0.616 62.482 63.200 -0.171 0.000 0.762 358 S HN 0.141 nan 8.310 nan 0.000 0.526 359 V N 2.941 122.807 119.914 -0.079 0.000 2.432 359 V HA 0.291 4.410 4.120 -0.001 0.000 0.275 359 V C 0.329 176.389 176.094 -0.056 0.000 1.043 359 V CA -0.827 61.429 62.300 -0.074 0.000 0.925 359 V CB 1.052 32.857 31.823 -0.030 0.000 0.985 359 V HN 0.420 nan 8.190 nan 0.000 0.466 360 L N 4.362 125.540 121.223 -0.074 0.000 2.525 360 L HA 0.029 4.368 4.340 -0.001 0.000 0.278 360 L C 1.829 178.675 176.870 -0.040 0.000 1.218 360 L CA 0.235 55.043 54.840 -0.053 0.000 0.878 360 L CB 0.087 42.111 42.059 -0.059 0.000 1.127 360 L HN 0.734 nan 8.230 nan 0.000 0.492 361 K N 3.226 123.611 120.400 -0.025 0.000 2.044 361 K HA -0.246 4.073 4.320 -0.001 0.000 0.210 361 K C 1.443 178.033 176.600 -0.016 0.000 1.049 361 K CA 2.465 58.743 56.287 -0.015 0.000 0.927 361 K CB -0.029 32.465 32.500 -0.009 0.000 0.713 361 K HN 0.673 nan 8.250 nan 0.000 0.443 362 N N 0.155 118.843 118.700 -0.021 0.000 2.104 362 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 362 N C 1.232 176.726 175.510 -0.026 0.000 1.024 362 N CA 1.344 54.383 53.050 -0.019 0.000 0.853 362 N CB -0.081 38.395 38.487 -0.018 0.000 1.008 362 N HN 0.276 nan 8.380 nan 0.000 0.424 363 D N 0.775 121.148 120.400 -0.046 0.000 2.097 363 D HA -0.104 4.536 4.640 -0.001 0.000 0.195 363 D C 1.883 178.159 176.300 -0.040 0.000 0.989 363 D CA 0.851 54.813 54.000 -0.064 0.000 0.827 363 D CB -0.246 40.476 40.800 -0.129 0.000 0.966 363 D HN 0.174 nan 8.370 nan 0.000 0.456 364 R N 0.453 120.936 120.500 -0.029 0.000 2.119 364 R HA -0.160 4.179 4.340 -0.001 0.000 0.246 364 R C 1.703 178.005 176.300 0.004 0.000 1.146 364 R CA 1.612 57.708 56.100 -0.007 0.000 0.962 364 R CB -0.044 30.258 30.300 0.002 0.000 0.863 364 R HN 0.188 nan 8.270 nan 0.000 0.442 365 D N -0.474 119.927 120.400 0.002 0.000 2.097 365 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 365 D C 1.948 178.253 176.300 0.009 0.000 0.984 365 D CA 1.080 55.086 54.000 0.008 0.000 0.826 365 D CB -0.287 40.514 40.800 0.003 0.000 0.973 365 D HN 0.024 nan 8.370 nan 0.000 0.460 366 V N 1.060 120.975 119.914 0.001 0.000 2.392 366 V HA -0.203 3.916 4.120 -0.001 0.000 0.249 366 V C 2.409 178.510 176.094 0.013 0.000 1.059 366 V CA 1.189 63.491 62.300 0.004 0.000 1.051 366 V CB -0.400 31.422 31.823 -0.002 0.000 0.658 366 V HN 0.197 nan 8.190 nan 0.000 0.455 367 L N 0.080 121.311 121.223 0.014 0.000 2.554 367 L HA 0.272 4.611 4.340 -0.001 0.000 0.226 367 L C 1.709 178.610 176.870 0.052 0.000 1.137 367 L CA 0.862 55.718 54.840 0.027 0.000 0.863 367 L CB -0.437 41.632 42.059 0.016 0.000 0.985 367 L HN 0.537 nan 8.230 nan 0.000 0.451 368 G N 0.822 109.659 108.800 0.061 0.000 2.137 368 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.237 368 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.237 368 G C 0.265 175.260 174.900 0.157 0.000 1.002 368 G CA -0.246 44.930 45.100 0.126 0.000 0.702 368 G HN 0.324 nan 8.290 nan 0.000 0.515 369 I N 2.922 123.530 120.570 0.062 0.000 2.191 369 I HA 0.255 4.424 4.170 -0.001 0.000 0.289 369 I C 1.290 177.425 176.117 0.029 0.000 1.141 369 I CA 0.229 61.534 61.300 0.008 0.000 1.430 369 I CB -0.158 37.819 38.000 -0.038 0.000 1.497 369 I HN 0.363 nan 8.210 nan 0.000 0.636 370 S N 1.291 117.039 115.700 0.080 0.000 2.713 370 S HA 0.243 4.712 4.470 -0.001 0.000 0.277 370 S C 0.855 175.479 174.600 0.040 0.000 1.168 370 S CA -0.700 57.549 58.200 0.082 0.000 0.994 370 S CB 1.396 64.689 63.200 0.154 0.000 1.054 370 S HN 0.381 nan 8.310 nan 0.000 0.555 371 D N 0.865 121.290 120.400 0.040 0.000 2.309 371 D HA -0.016 4.623 4.640 -0.001 0.000 0.212 371 D C 1.649 177.958 176.300 0.015 0.000 0.968 371 D CA 1.769 55.783 54.000 0.023 0.000 0.882 371 D CB -0.443 40.376 40.800 0.031 0.000 0.918 371 D HN 0.811 nan 8.370 nan 0.000 0.503 372 T N -2.168 112.410 114.554 0.040 0.000 3.054 372 T HA 0.121 4.470 4.350 -0.001 0.000 0.255 372 T C 0.685 175.311 174.700 -0.123 0.000 1.035 372 T CA -0.549 61.562 62.100 0.018 0.000 0.941 372 T CB 0.280 69.213 68.868 0.109 0.000 1.026 372 T HN -0.095 nan 8.240 nan 0.000 0.533 373 L N 2.890 123.989 121.223 -0.207 0.000 2.369 373 L HA 0.534 4.874 4.340 -0.001 0.000 0.279 373 L C -0.698 175.905 176.870 -0.445 0.000 1.108 373 L CA -0.992 53.516 54.840 -0.553 0.000 0.852 373 L CB -0.651 41.115 42.059 -0.489 0.000 1.169 373 L HN 0.288 nan 8.230 nan 0.000 0.452 374 I N 5.950 126.128 120.570 -0.653 0.000 2.404 374 I HA 0.447 4.616 4.170 -0.001 0.000 0.293 374 I C 0.193 176.079 176.117 -0.385 0.000 0.992 374 I CA -0.583 60.385 61.300 -0.553 0.000 1.149 374 I CB 1.782 39.240 38.000 -0.903 0.000 1.315 374 I HN 0.544 nan 8.210 nan 0.000 0.446 375 R N 6.851 127.277 120.500 -0.122 0.000 2.387 375 R HA 0.676 5.015 4.340 -0.001 0.000 0.314 375 R C -1.578 174.799 176.300 0.128 0.000 0.958 375 R CA -0.608 55.508 56.100 0.027 0.000 0.846 375 R CB 1.157 31.496 30.300 0.066 0.000 1.147 375 R HN 0.611 nan 8.270 nan 0.000 0.447 376 L N 2.024 123.370 121.223 0.205 0.000 2.334 376 L HA 0.384 4.723 4.340 -0.001 0.000 0.276 376 L C 0.038 177.042 176.870 0.224 0.000 1.014 376 L CA -0.696 54.315 54.840 0.285 0.000 0.815 376 L CB 2.068 44.352 42.059 0.374 0.000 1.268 376 L HN 0.532 nan 8.230 nan 0.000 0.428 377 S N 2.205 118.035 115.700 0.217 0.000 2.528 377 S HA 0.412 4.881 4.470 -0.001 0.000 0.303 377 S C -0.461 174.221 174.600 0.136 0.000 1.123 377 S CA -0.595 57.657 58.200 0.087 0.000 1.138 377 S CB 0.375 63.547 63.200 -0.046 0.000 0.984 377 S HN 0.298 nan 8.310 nan 0.000 0.474 378 V N 5.394 125.424 119.914 0.193 0.000 2.508 378 V HA 0.450 4.569 4.120 -0.001 0.000 0.281 378 V C 1.440 177.654 176.094 0.200 0.000 1.041 378 V CA 0.152 62.545 62.300 0.155 0.000 1.016 378 V CB 0.633 32.580 31.823 0.206 0.000 0.984 378 V HN 0.858 nan 8.190 nan 0.000 0.478 379 G N 3.493 112.326 108.800 0.055 0.000 2.630 379 G HA2 0.466 4.425 3.960 -0.001 0.000 0.223 379 G HA3 0.466 4.425 3.960 -0.001 0.000 0.223 379 G C 0.365 175.266 174.900 0.001 0.000 1.434 379 G CA -0.728 44.453 45.100 0.135 0.000 1.057 379 G HN 0.615 nan 8.290 nan 0.000 0.570 380 L N 0.024 121.212 121.223 -0.058 0.000 2.769 380 L HA 0.275 4.614 4.340 -0.001 0.000 0.240 380 L C 0.437 177.253 176.870 -0.089 0.000 1.163 380 L CA -0.088 54.675 54.840 -0.128 0.000 0.962 380 L CB -0.070 41.902 42.059 -0.146 0.000 1.258 380 L HN 0.337 nan 8.230 nan 0.000 0.513 381 E N 0.333 120.484 120.200 -0.081 0.000 2.416 381 E HA 0.013 4.362 4.350 -0.001 0.000 0.254 381 E C -0.128 176.428 176.600 -0.073 0.000 1.241 381 E CA -0.047 56.304 56.400 -0.081 0.000 0.969 381 E CB 0.396 30.036 29.700 -0.100 0.000 0.999 381 E HN 0.017 nan 8.360 nan 0.000 0.481 382 D N 1.610 121.972 120.400 -0.063 0.000 2.450 382 D HA -0.089 4.550 4.640 -0.001 0.000 0.247 382 D C 0.951 177.221 176.300 -0.050 0.000 1.162 382 D CA 0.348 54.317 54.000 -0.053 0.000 0.879 382 D CB 0.856 41.628 40.800 -0.046 0.000 1.163 382 D HN 0.564 nan 8.370 nan 0.000 0.472 383 E N 2.849 123.022 120.200 -0.045 0.000 2.097 383 E HA -0.278 4.071 4.350 -0.001 0.000 0.196 383 E C 1.549 178.118 176.600 -0.051 0.000 1.000 383 E CA 1.273 57.649 56.400 -0.041 0.000 0.804 383 E CB 0.123 29.802 29.700 -0.035 0.000 0.740 383 E HN 0.608 nan 8.360 nan 0.000 0.454 384 E N 0.342 120.513 120.200 -0.048 0.000 2.118 384 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 384 E C 1.318 177.885 176.600 -0.055 0.000 0.992 384 E CA 1.640 58.008 56.400 -0.053 0.000 0.804 384 E CB -0.124 29.554 29.700 -0.037 0.000 0.741 384 E HN 0.333 nan 8.360 nan 0.000 0.458 385 D N 0.832 121.206 120.400 -0.043 0.000 2.149 385 D HA -0.087 4.552 4.640 -0.001 0.000 0.201 385 D C 2.259 178.550 176.300 -0.014 0.000 0.972 385 D CA 0.703 54.685 54.000 -0.030 0.000 0.835 385 D CB -0.213 40.568 40.800 -0.032 0.000 0.966 385 D HN 0.284 nan 8.370 nan 0.000 0.476 386 L N 0.339 121.553 121.223 -0.015 0.000 2.056 386 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 386 L C 2.556 179.454 176.870 0.048 0.000 1.078 386 L CA 0.694 55.577 54.840 0.072 0.000 0.749 386 L CB -0.340 41.745 42.059 0.044 0.000 0.901 386 L HN 0.021 nan 8.230 nan 0.000 0.433 387 L N -0.488 120.655 121.223 -0.133 0.000 2.093 387 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 387 L C 2.608 179.235 176.870 -0.405 0.000 1.085 387 L CA 0.976 55.549 54.840 -0.446 0.000 0.755 387 L CB -0.477 41.293 42.059 -0.483 0.000 0.904 387 L HN 0.268 nan 8.230 nan 0.000 0.435 388 E N 0.617 120.711 120.200 -0.176 0.000 2.150 388 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 388 E C 1.654 178.240 176.600 -0.025 0.000 0.985 388 E CA 1.401 57.750 56.400 -0.084 0.000 0.814 388 E CB -0.063 29.615 29.700 -0.037 0.000 0.752 388 E HN 0.334 nan 8.360 nan 0.000 0.466 389 D N -0.538 119.869 120.400 0.011 0.000 2.097 389 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 389 D C 1.951 178.282 176.300 0.052 0.000 0.984 389 D CA 1.145 55.182 54.000 0.062 0.000 0.826 389 D CB -0.133 40.767 40.800 0.167 0.000 0.973 389 D HN 0.263 nan 8.370 nan 0.000 0.460 390 L N 0.027 121.279 121.223 0.048 0.000 2.083 390 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 390 L C 2.153 179.196 176.870 0.288 0.000 1.083 390 L CA 1.404 56.336 54.840 0.153 0.000 0.752 390 L CB -0.437 41.684 42.059 0.104 0.000 0.899 390 L HN 0.090 nan 8.230 nan 0.000 0.433 391 D N -0.272 120.238 120.400 0.185 0.000 2.097 391 D HA -0.228 4.411 4.640 -0.001 0.000 0.197 391 D C 2.216 178.667 176.300 0.252 0.000 0.984 391 D CA 1.447 55.665 54.000 0.363 0.000 0.826 391 D CB 0.092 41.045 40.800 0.255 0.000 0.973 391 D HN 0.406 nan 8.370 nan 0.000 0.460 392 Q N 0.375 120.260 119.800 0.142 0.000 2.124 392 Q HA 0.001 4.340 4.340 -0.001 0.000 0.202 392 Q C 2.047 178.093 176.000 0.077 0.000 0.977 392 Q CA 1.966 57.825 55.803 0.093 0.000 0.850 392 Q CB -0.815 27.955 28.738 0.053 0.000 0.901 392 Q HN 0.197 nan 8.270 nan 0.000 0.429 393 A N 0.909 123.780 122.820 0.086 0.000 1.930 393 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 393 A C 2.171 179.905 177.584 0.250 0.000 1.175 393 A CA 1.226 53.294 52.037 0.052 0.000 0.627 393 A CB -0.687 18.170 19.000 -0.238 0.000 0.815 393 A HN 0.392 nan 8.150 nan 0.000 0.443 394 L N -0.665 120.771 121.223 0.355 0.000 2.093 394 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 394 L C 2.517 179.237 176.870 -0.250 0.000 1.085 394 L CA 1.481 56.442 54.840 0.203 0.000 0.755 394 L CB -0.348 41.889 42.059 0.297 0.000 0.904 394 L HN 0.326 nan 8.230 nan 0.000 0.435 395 K N 0.036 120.311 120.400 -0.208 0.000 2.097 395 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 395 K C 2.248 178.767 176.600 -0.135 0.000 1.050 395 K CA 1.241 57.296 56.287 -0.387 0.000 0.938 395 K CB -0.252 32.209 32.500 -0.065 0.000 0.718 395 K HN 0.274 nan 8.250 nan 0.000 0.442 396 A N 1.540 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