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 2dzd_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRRIRKVLVA NRGEIAIRVF RACTELGIRT VAIYSKEDVG SYHRYKADEA DATA SEQUENCE YLVGEGKKPI EAYLDIEGII EIAKAHDVDA IHPGYGFLSE NIQFAKRCRE DATA SEQUENCE EGIIFIGPNE NHLDMFGDKV KARHAAVNAG IPVIPGSDGP VDGLEDVVAF DATA SEQUENCE AEAHGYPIII KAALGGGGRG MRIVRSKSEV KEAFERAKSE AKAAFGSDEV DATA SEQUENCE YVEKLIENPK HIEVQILGDY EGNIVHLYER DCSVQRRHQK VVEVAPSVSL DATA SEQUENCE SDELRQRICE AAVQLMRSVG YVNAGTVEFL VSGDEFYFIE VNPRIQVEHT DATA SEQUENCE ITEMITGIDI VQSQILIADG CSLHSHEVGI PKQEDIRING YAIQSRVTTE DATA SEQUENCE DPLNNFMPDT GKIMAYRSGG GFGVRLDAGN GFQGAVITPY YDSLLVKLST DATA SEQUENCE WALTFEQAAR KMLRNLREFR IRGIKTNIPF LENVVQHPKF LSGEYDTSFI DATA SEQUENCE DTTPELFVF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.698 174.700 -0.004 0.000 1.109 3 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 3 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 4 R N 1.912 122.416 120.500 0.007 0.000 2.484 4 R HA 0.208 4.629 4.340 0.136 0.000 0.293 4 R C 0.956 177.260 176.300 0.007 0.000 1.023 4 R CA 0.260 56.367 56.100 0.011 0.000 1.037 4 R CB 0.479 30.791 30.300 0.019 0.000 0.951 4 R HN 0.578 nan 8.270 nan 0.000 0.418 5 R N 1.801 122.305 120.500 0.006 0.000 2.279 5 R HA 0.265 4.687 4.340 0.136 0.000 0.195 5 R C 0.469 176.777 176.300 0.014 0.000 0.905 5 R CA 0.119 56.222 56.100 0.005 0.000 1.044 5 R CB 0.489 30.787 30.300 -0.003 0.000 1.056 5 R HN 0.458 nan 8.270 nan 0.000 0.535 6 I N 2.045 122.628 120.570 0.021 0.000 2.308 6 I HA 0.085 4.336 4.170 0.136 0.000 0.293 6 I C 1.450 177.586 176.117 0.031 0.000 1.078 6 I CA 0.134 61.452 61.300 0.030 0.000 1.292 6 I CB 0.874 38.898 38.000 0.039 0.000 1.423 6 I HN 0.095 nan 8.210 nan 0.000 0.493 7 R N 5.490 126.008 120.500 0.030 0.000 2.123 7 R HA 0.166 4.588 4.340 0.136 0.000 0.209 7 R C 0.590 176.910 176.300 0.033 0.000 1.078 7 R CA 0.527 56.644 56.100 0.028 0.000 1.028 7 R CB 0.539 30.853 30.300 0.023 0.000 0.939 7 R HN 0.462 nan 8.270 nan 0.000 0.463 8 K N 0.757 121.182 120.400 0.041 0.000 2.378 8 K HA 0.337 4.739 4.320 0.136 0.000 0.252 8 K C -1.694 174.947 176.600 0.068 0.000 0.931 8 K CA -0.616 55.702 56.287 0.050 0.000 0.794 8 K CB 2.404 34.935 32.500 0.053 0.000 1.181 8 K HN -0.111 nan 8.250 nan 0.000 0.425 9 V N 5.037 125.000 119.914 0.083 0.000 2.604 9 V HA 0.437 4.639 4.120 0.136 0.000 0.305 9 V C -0.597 175.586 176.094 0.147 0.000 1.043 9 V CA -1.013 61.355 62.300 0.113 0.000 0.888 9 V CB 1.677 33.575 31.823 0.125 0.000 0.995 9 V HN 0.746 nan 8.190 nan 0.000 0.429 10 L N 5.292 126.614 121.223 0.165 0.000 2.296 10 L HA 0.673 5.095 4.340 0.136 0.000 0.286 10 L C -0.722 176.284 176.870 0.227 0.000 1.023 10 L CA -0.382 54.582 54.840 0.206 0.000 0.812 10 L CB 1.666 43.841 42.059 0.194 0.000 1.223 10 L HN 0.467 nan 8.230 nan 0.000 0.421 11 V N 5.338 125.414 119.914 0.269 0.000 2.364 11 V HA 0.377 4.579 4.120 0.136 0.000 0.272 11 V C 0.748 176.923 176.094 0.134 0.000 1.036 11 V CA -0.336 62.059 62.300 0.158 0.000 0.880 11 V CB 1.030 32.841 31.823 -0.021 0.000 0.991 11 V HN 0.883 nan 8.190 nan 0.000 0.460 12 A N 5.373 128.265 122.820 0.120 0.000 3.004 12 A HA 0.557 4.959 4.320 0.136 0.000 0.286 12 A C 0.373 177.908 177.584 -0.082 0.000 1.632 12 A CA 0.065 52.150 52.037 0.080 0.000 1.339 12 A CB -0.629 18.444 19.000 0.123 0.000 1.136 12 A HN 0.819 nan 8.150 nan 0.000 0.577 13 N N 0.251 118.854 118.700 -0.161 0.000 3.411 13 N HA 0.349 5.171 4.740 0.136 0.000 0.312 13 N C -1.239 173.895 175.510 -0.627 0.000 1.454 13 N CA -0.347 52.395 53.050 -0.514 0.000 0.863 13 N CB 1.086 39.333 38.487 -0.400 0.000 1.747 13 N HN 0.698 nan 8.380 nan 0.000 0.474 14 R N -0.644 119.330 120.500 -0.877 0.000 2.752 14 R HA 0.730 5.151 4.340 0.136 0.000 0.271 14 R C 0.427 176.230 176.300 -0.827 0.000 1.026 14 R CA -0.089 55.262 56.100 -1.249 0.000 0.901 14 R CB 0.332 29.869 30.300 -1.272 0.000 1.243 14 R HN 0.746 nan 8.270 nan 0.000 0.463 15 G N 1.093 109.455 108.800 -0.730 0.000 2.601 15 G HA2 -0.424 3.618 3.960 0.136 0.000 0.252 15 G HA3 -0.424 3.618 3.960 0.136 0.000 0.252 15 G C 0.654 175.472 174.900 -0.135 0.000 1.294 15 G CA 0.858 45.836 45.100 -0.203 0.000 0.912 15 G HN 1.067 nan 8.290 nan 0.000 0.574 16 E N -0.692 119.497 120.200 -0.019 0.000 2.097 16 E HA -0.100 4.332 4.350 0.136 0.000 0.196 16 E C 2.416 178.979 176.600 -0.062 0.000 1.000 16 E CA 2.294 58.710 56.400 0.027 0.000 0.804 16 E CB -0.128 29.633 29.700 0.101 0.000 0.740 16 E HN 0.855 nan 8.360 nan 0.000 0.454 17 I N 0.648 121.129 120.570 -0.149 0.000 2.439 17 I HA 0.018 4.270 4.170 0.136 0.000 0.251 17 I C 2.148 178.029 176.117 -0.394 0.000 1.139 17 I CA 1.017 62.174 61.300 -0.238 0.000 1.438 17 I CB -0.666 37.018 38.000 -0.527 0.000 1.085 17 I HN 0.246 nan 8.210 nan 0.000 0.427 18 A N 0.977 123.499 122.820 -0.497 0.000 1.858 18 A HA -0.154 4.248 4.320 0.136 0.000 0.216 18 A C 2.195 179.149 177.584 -1.050 0.000 1.190 18 A CA 1.846 53.409 52.037 -0.790 0.000 0.617 18 A CB -0.832 17.755 19.000 -0.690 0.000 0.827 18 A HN 0.385 nan 8.150 nan 0.000 0.443 19 I N -0.061 120.199 120.570 -0.516 0.000 2.151 19 I HA -0.274 3.978 4.170 0.136 0.000 0.243 19 I C 2.549 178.569 176.117 -0.161 0.000 1.080 19 I CA 2.173 63.348 61.300 -0.209 0.000 1.339 19 I CB -1.381 36.614 38.000 -0.009 0.000 1.039 19 I HN 0.419 nan 8.210 nan 0.000 0.409 20 R N 1.477 121.886 120.500 -0.152 0.000 2.103 20 R HA -0.143 4.279 4.340 0.136 0.000 0.242 20 R C 2.047 178.275 176.300 -0.120 0.000 1.142 20 R CA 1.777 57.836 56.100 -0.069 0.000 0.960 20 R CB -0.778 29.522 30.300 0.000 0.000 0.858 20 R HN 0.242 nan 8.270 nan 0.000 0.439 21 V N 0.281 120.020 119.914 -0.291 0.000 2.871 21 V HA -0.055 4.146 4.120 0.136 0.000 0.256 21 V C 1.924 177.987 176.094 -0.051 0.000 1.082 21 V CA 1.337 63.466 62.300 -0.285 0.000 1.105 21 V CB -0.591 30.909 31.823 -0.539 0.000 0.713 21 V HN 0.273 nan 8.190 nan 0.000 0.473 22 F N 0.380 120.285 119.950 -0.076 0.000 2.102 22 F HA -0.160 4.449 4.527 0.136 0.000 0.298 22 F C 2.758 178.537 175.800 -0.035 0.000 1.105 22 F CA 1.104 59.074 58.000 -0.051 0.000 1.239 22 F CB -0.237 38.730 39.000 -0.054 0.000 0.991 22 F HN 0.041 nan 8.300 nan 0.000 0.474 23 R N 0.610 121.207 120.500 0.162 0.000 2.080 23 R HA -0.171 4.251 4.340 0.136 0.000 0.236 23 R C 2.490 178.830 176.300 0.067 0.000 1.137 23 R CA 1.285 57.440 56.100 0.092 0.000 0.943 23 R CB -0.984 29.358 30.300 0.070 0.000 0.846 23 R HN 0.261 nan 8.270 nan 0.000 0.431 24 A N 0.960 123.810 122.820 0.050 0.000 1.917 24 A HA -0.232 4.169 4.320 0.136 0.000 0.219 24 A C 2.518 180.131 177.584 0.048 0.000 1.182 24 A CA 1.769 53.829 52.037 0.039 0.000 0.633 24 A CB -0.948 18.059 19.000 0.012 0.000 0.819 24 A HN 0.475 nan 8.150 nan 0.000 0.448 25 C N -1.449 117.890 119.300 0.066 0.000 2.462 25 C HA -0.066 4.476 4.460 0.136 0.000 0.278 25 C C 3.085 178.106 174.990 0.051 0.000 1.253 25 C CA 1.536 60.595 59.018 0.070 0.000 1.713 25 C CB -1.471 26.330 27.740 0.103 0.000 2.049 25 C HN 0.665 nan 8.230 nan 0.000 0.477 26 T N 0.701 115.284 114.554 0.049 0.000 2.684 26 T HA -0.205 4.226 4.350 0.136 0.000 0.267 26 T C 1.564 176.280 174.700 0.026 0.000 1.036 26 T CA 1.640 63.756 62.100 0.027 0.000 1.148 26 T CB -0.412 68.470 68.868 0.023 0.000 0.863 26 T HN 0.637 nan 8.240 nan 0.000 0.436 27 E N 0.573 120.793 120.200 0.033 0.000 2.130 27 E HA -0.088 4.343 4.350 0.136 0.000 0.196 27 E C 1.838 178.454 176.600 0.028 0.000 0.998 27 E CA 0.906 57.324 56.400 0.029 0.000 0.806 27 E CB -0.239 29.481 29.700 0.033 0.000 0.738 27 E HN 0.420 nan 8.360 nan 0.000 0.459 28 L N -0.895 120.347 121.223 0.032 0.000 2.591 28 L HA 0.141 4.562 4.340 0.136 0.000 0.228 28 L C 1.219 178.106 176.870 0.027 0.000 1.133 28 L CA 0.310 55.169 54.840 0.032 0.000 0.880 28 L CB 0.305 42.387 42.059 0.039 0.000 1.033 28 L HN 0.330 nan 8.230 nan 0.000 0.450 29 G N 0.798 109.612 108.800 0.023 0.000 2.132 29 G HA2 -0.255 3.787 3.960 0.136 0.000 0.234 29 G HA3 -0.255 3.787 3.960 0.136 0.000 0.234 29 G C 0.104 175.015 174.900 0.019 0.000 0.989 29 G CA -0.261 44.850 45.100 0.018 0.000 0.676 29 G HN 0.268 nan 8.290 nan 0.000 0.522 30 I N 1.193 121.778 120.570 0.025 0.000 2.359 30 I HA 0.436 4.688 4.170 0.136 0.000 0.294 30 I C 1.037 177.166 176.117 0.020 0.000 0.987 30 I CA -1.104 60.214 61.300 0.029 0.000 1.225 30 I CB 1.038 39.065 38.000 0.044 0.000 1.366 30 I HN -0.060 nan 8.210 nan 0.000 0.466 31 R N 3.128 123.636 120.500 0.013 0.000 2.679 31 R HA 0.333 4.755 4.340 0.136 0.000 0.269 31 R C -0.092 176.206 176.300 -0.005 0.000 1.076 31 R CA -0.062 56.034 56.100 -0.007 0.000 1.160 31 R CB 0.947 31.245 30.300 -0.004 0.000 1.054 31 R HN 0.735 nan 8.270 nan 0.000 0.507 32 T N -2.500 112.016 114.554 -0.064 0.000 2.908 32 T HA 0.596 5.027 4.350 0.136 0.000 0.290 32 T C -0.412 174.215 174.700 -0.122 0.000 1.034 32 T CA -0.826 61.222 62.100 -0.086 0.000 1.010 32 T CB 1.818 70.535 68.868 -0.252 0.000 1.068 32 T HN 0.180 nan 8.240 nan 0.000 0.481 33 V N 1.375 121.282 119.914 -0.011 0.000 2.525 33 V HA 0.751 4.953 4.120 0.136 0.000 0.299 33 V C 0.221 176.394 176.094 0.133 0.000 1.034 33 V CA -0.984 61.327 62.300 0.019 0.000 0.863 33 V CB 1.153 33.066 31.823 0.148 0.000 0.999 33 V HN 1.354 nan 8.190 nan 0.000 0.423 34 A N 5.941 128.792 122.820 0.051 0.000 2.295 34 A HA 0.962 5.364 4.320 0.136 0.000 0.318 34 A C -0.356 177.359 177.584 0.219 0.000 1.134 34 A CA -0.580 51.630 52.037 0.290 0.000 0.827 34 A CB 0.915 20.093 19.000 0.296 0.000 1.136 34 A HN 1.049 nan 8.150 nan 0.000 0.493 35 I N -0.957 119.786 120.570 0.288 0.000 2.693 35 I HA 0.888 5.140 4.170 0.136 0.000 0.303 35 I C -0.976 175.325 176.117 0.308 0.000 1.025 35 I CA -1.037 60.366 61.300 0.172 0.000 1.086 35 I CB 1.953 39.999 38.000 0.078 0.000 1.268 35 I HN 0.749 nan 8.210 nan 0.000 0.440 36 Y N 1.823 122.139 120.300 0.027 0.000 2.562 36 Y HA 0.766 5.398 4.550 0.136 0.000 0.345 36 Y C -0.361 175.477 175.900 -0.103 0.000 1.045 36 Y CA -1.087 57.044 58.100 0.052 0.000 1.028 36 Y CB 0.773 39.209 38.460 -0.042 0.000 1.297 36 Y HN 0.771 nan 8.280 nan 0.000 0.463 37 S N 1.493 117.202 115.700 0.015 0.000 2.693 37 S HA 0.358 4.910 4.470 0.136 0.000 0.276 37 S C 0.710 175.421 174.600 0.186 0.000 1.192 37 S CA -0.838 57.339 58.200 -0.038 0.000 0.994 37 S CB 1.369 64.581 63.200 0.021 0.000 1.012 37 S HN 0.699 nan 8.310 nan 0.000 0.550 38 K N 0.927 121.397 120.400 0.116 0.000 2.074 38 K HA -0.150 4.251 4.320 0.136 0.000 0.209 38 K C 1.806 178.538 176.600 0.220 0.000 1.048 38 K CA 1.748 58.133 56.287 0.162 0.000 0.926 38 K CB -0.752 31.802 32.500 0.091 0.000 0.713 38 K HN 0.685 nan 8.250 nan 0.000 0.444 39 E N 0.843 121.188 120.200 0.243 0.000 2.209 39 E HA -0.139 4.293 4.350 0.136 0.000 0.196 39 E C 0.663 177.508 176.600 0.407 0.000 0.993 39 E CA 1.072 57.684 56.400 0.354 0.000 0.819 39 E CB -0.092 29.877 29.700 0.447 0.000 0.745 39 E HN 0.236 nan 8.360 nan 0.000 0.477 40 D N -0.798 119.839 120.400 0.395 0.000 2.525 40 D HA 0.019 4.741 4.640 0.136 0.000 0.229 40 D C 1.217 177.639 176.300 0.203 0.000 1.202 40 D CA 0.090 54.299 54.000 0.349 0.000 0.828 40 D CB 0.606 41.670 40.800 0.439 0.000 1.008 40 D HN 0.101 nan 8.370 nan 0.000 0.493 41 V N -2.009 118.018 119.914 0.188 0.000 2.913 41 V HA 0.059 4.261 4.120 0.136 0.000 0.260 41 V C 1.682 177.801 176.094 0.042 0.000 1.098 41 V CA 1.679 63.990 62.300 0.018 0.000 1.121 41 V CB -0.554 31.333 31.823 0.106 0.000 0.714 41 V HN 0.172 nan 8.190 nan 0.000 0.487 42 G N -0.288 108.600 108.800 0.147 0.000 3.453 42 G HA2 0.226 4.267 3.960 0.136 0.000 0.263 42 G HA3 0.226 4.267 3.960 0.136 0.000 0.263 42 G C 0.437 175.504 174.900 0.277 0.000 1.060 42 G CA 0.564 45.787 45.100 0.204 0.000 0.793 42 G HN 0.466 nan 8.290 nan 0.000 0.532 43 S N -0.508 115.340 115.700 0.246 0.000 2.565 43 S HA 0.188 4.740 4.470 0.136 0.000 0.276 43 S C 1.182 175.998 174.600 0.360 0.000 1.326 43 S CA -0.646 57.743 58.200 0.315 0.000 1.045 43 S CB 0.686 64.077 63.200 0.319 0.000 0.918 43 S HN 0.287 nan 8.310 nan 0.000 0.505 44 Y N 4.766 125.247 120.300 0.303 0.000 2.207 44 Y HA -0.203 4.429 4.550 0.136 0.000 0.287 44 Y C 2.465 178.499 175.900 0.223 0.000 1.156 44 Y CA 2.692 60.910 58.100 0.198 0.000 1.182 44 Y CB -0.688 37.888 38.460 0.194 0.000 0.979 44 Y HN 0.977 nan 8.280 nan 0.000 0.521 45 H N -0.364 118.784 119.070 0.130 0.000 2.457 45 H HA -0.094 4.544 4.556 0.136 0.000 0.294 45 H C 2.269 177.659 175.328 0.103 0.000 1.064 45 H CA 1.374 57.463 56.048 0.069 0.000 1.330 45 H CB -0.635 29.170 29.762 0.071 0.000 1.395 45 H HN 0.319 nan 8.280 nan 0.000 0.541 46 R N 0.521 120.662 120.500 -0.599 0.000 2.139 46 R HA -0.189 4.232 4.340 0.136 0.000 0.243 46 R C 0.925 176.866 176.300 -0.599 0.000 1.145 46 R CA 1.698 57.410 56.100 -0.647 0.000 0.976 46 R CB -0.236 29.496 30.300 -0.946 0.000 0.866 46 R HN 0.402 nan 8.270 nan 0.000 0.449 47 Y N -0.770 119.354 120.300 -0.295 0.000 2.478 47 Y HA 0.171 4.802 4.550 0.136 0.000 0.261 47 Y C 1.703 177.431 175.900 -0.287 0.000 1.127 47 Y CA 0.023 57.959 58.100 -0.273 0.000 1.288 47 Y CB 0.588 38.913 38.460 -0.226 0.000 1.084 47 Y HN -0.155 nan 8.280 nan 0.000 0.530 48 K N 0.338 120.633 120.400 -0.175 0.000 2.426 48 K HA 0.310 4.712 4.320 0.136 0.000 0.193 48 K C 0.579 176.936 176.600 -0.405 0.000 1.028 48 K CA 0.227 56.404 56.287 -0.184 0.000 1.047 48 K CB 0.095 32.555 32.500 -0.066 0.000 0.821 48 K HN 0.129 nan 8.250 nan 0.000 0.513 49 A N 1.202 123.611 122.820 -0.685 0.000 2.282 49 A HA 0.251 4.652 4.320 0.136 0.000 0.319 49 A C 0.370 177.642 177.584 -0.521 0.000 1.121 49 A CA -0.500 50.922 52.037 -1.026 0.000 0.836 49 A CB 0.572 18.866 19.000 -1.177 0.000 1.146 49 A HN -0.039 nan 8.150 nan 0.000 0.494 50 D N 0.337 120.485 120.400 -0.419 0.000 2.263 50 D HA -0.033 4.689 4.640 0.136 0.000 0.208 50 D C 0.357 176.502 176.300 -0.257 0.000 0.971 50 D CA 1.899 55.744 54.000 -0.258 0.000 0.867 50 D CB 0.211 40.905 40.800 -0.177 0.000 0.929 50 D HN 0.793 nan 8.370 nan 0.000 0.492 51 E N -1.326 118.678 120.200 -0.327 0.000 2.388 51 E HA 0.611 5.042 4.350 0.136 0.000 0.282 51 E C -1.732 174.538 176.600 -0.550 0.000 1.026 51 E CA -1.072 55.081 56.400 -0.411 0.000 0.820 51 E CB 1.446 30.939 29.700 -0.346 0.000 1.226 51 E HN -0.105 nan 8.360 nan 0.000 0.432 52 A N 2.185 124.580 122.820 -0.709 0.000 2.386 52 A HA 0.755 5.156 4.320 0.136 0.000 0.311 52 A C -1.868 175.280 177.584 -0.725 0.000 1.068 52 A CA -0.665 51.061 52.037 -0.518 0.000 0.743 52 A CB 0.968 19.809 19.000 -0.264 0.000 1.258 52 A HN 0.539 nan 8.150 nan 0.000 0.429 53 Y N 0.886 121.192 120.300 0.010 0.000 2.442 53 Y HA 0.493 5.125 4.550 0.136 0.000 0.344 53 Y C -0.132 175.411 175.900 -0.596 0.000 0.976 53 Y CA -0.929 57.070 58.100 -0.168 0.000 1.040 53 Y CB 1.958 40.358 38.460 -0.100 0.000 1.228 53 Y HN 0.669 nan 8.280 nan 0.000 0.451 54 L N 4.007 124.795 121.223 -0.725 0.000 2.455 54 L HA 0.463 4.884 4.340 0.136 0.000 0.272 54 L C -0.632 175.997 176.870 -0.401 0.000 1.174 54 L CA 0.198 54.487 54.840 -0.918 0.000 0.869 54 L CB 0.476 42.198 42.059 -0.562 0.000 1.130 54 L HN 0.558 nan 8.230 nan 0.000 0.474 55 V N 5.385 125.065 119.914 -0.391 0.000 2.919 55 V HA 0.752 4.954 4.120 0.136 0.000 0.316 55 V C 0.913 176.869 176.094 -0.232 0.000 1.077 55 V CA 0.117 62.265 62.300 -0.253 0.000 0.977 55 V CB 1.581 33.252 31.823 -0.253 0.000 1.039 55 V HN 1.090 nan 8.190 nan 0.000 0.441 56 G N 3.362 112.072 108.800 -0.151 0.000 2.305 56 G HA2 -0.256 3.785 3.960 0.136 0.000 0.287 56 G HA3 -0.256 3.785 3.960 0.136 0.000 0.287 56 G C 0.082 174.925 174.900 -0.094 0.000 1.036 56 G CA 0.846 45.877 45.100 -0.114 0.000 0.887 56 G HN 1.312 nan 8.290 nan 0.000 0.505 57 E N -0.383 119.765 120.200 -0.085 0.000 2.465 57 E HA 0.401 4.832 4.350 0.136 0.000 0.260 57 E C 1.681 178.258 176.600 -0.039 0.000 0.980 57 E CA 1.621 57.985 56.400 -0.060 0.000 0.927 57 E CB -0.076 29.595 29.700 -0.049 0.000 0.934 57 E HN 1.616 nan 8.360 nan 0.000 0.459 58 G N 3.852 112.634 108.800 -0.030 0.000 2.284 58 G HA2 -0.339 3.702 3.960 0.136 0.000 0.247 58 G HA3 -0.339 3.702 3.960 0.136 0.000 0.247 58 G C 0.272 175.158 174.900 -0.024 0.000 1.012 58 G CA 0.501 45.588 45.100 -0.021 0.000 0.618 58 G HN 0.573 nan 8.290 nan 0.000 0.521 59 K N 0.721 121.102 120.400 -0.031 0.000 2.132 59 K HA 0.493 4.895 4.320 0.136 0.000 0.240 59 K C 0.829 177.407 176.600 -0.037 0.000 1.036 59 K CA -0.214 56.057 56.287 -0.027 0.000 0.888 59 K CB 0.492 32.978 32.500 -0.024 0.000 1.071 59 K HN 0.210 nan 8.250 nan 0.000 0.502 60 K N 0.841 121.221 120.400 -0.032 0.000 2.102 60 K HA 0.074 4.475 4.320 0.136 0.000 0.244 60 K C -1.841 174.726 176.600 -0.055 0.000 1.021 60 K CA -1.624 54.624 56.287 -0.066 0.000 0.913 60 K CB 0.323 32.794 32.500 -0.049 0.000 1.062 60 K HN 0.237 nan 8.250 nan 0.000 0.485 61 P HA -0.206 nan 4.420 nan 0.000 0.214 61 P C 1.174 178.628 177.300 0.256 0.000 1.163 61 P CA 1.275 64.327 63.100 -0.080 0.000 0.889 61 P CB 0.135 31.490 31.700 -0.575 0.000 0.790 62 I N -0.461 120.222 120.570 0.188 0.000 2.353 62 I HA -0.160 4.091 4.170 0.136 0.000 0.248 62 I C 2.064 178.378 176.117 0.329 0.000 1.119 62 I CA 1.587 63.115 61.300 0.380 0.000 1.417 62 I CB -1.260 36.878 38.000 0.231 0.000 1.078 62 I HN 0.098 nan 8.210 nan 0.000 0.421 63 E N 0.987 121.288 120.200 0.168 0.000 2.153 63 E HA -0.149 4.283 4.350 0.136 0.000 0.194 63 E C 2.205 178.855 176.600 0.084 0.000 0.988 63 E CA 1.188 57.657 56.400 0.114 0.000 0.811 63 E CB -0.109 29.623 29.700 0.053 0.000 0.746 63 E HN 0.443 nan 8.360 nan 0.000 0.466 64 A N 0.084 122.928 122.820 0.041 0.000 2.172 64 A HA -0.140 4.262 4.320 0.136 0.000 0.216 64 A C 1.308 178.749 177.584 -0.238 0.000 1.154 64 A CA 0.941 52.912 52.037 -0.109 0.000 0.701 64 A CB -0.410 18.483 19.000 -0.179 0.000 0.789 64 A HN 0.294 nan 8.150 nan 0.000 0.465 65 Y N -1.591 118.713 120.300 0.007 0.000 2.478 65 Y HA 0.163 4.795 4.550 0.136 0.000 0.261 65 Y C 1.223 177.090 175.900 -0.056 0.000 1.127 65 Y CA 0.024 58.060 58.100 -0.105 0.000 1.288 65 Y CB 0.561 38.824 38.460 -0.329 0.000 1.084 65 Y HN 0.184 nan 8.280 nan 0.000 0.530 66 L N -0.574 120.733 121.223 0.140 0.000 2.607 66 L HA 0.044 4.466 4.340 0.136 0.000 0.228 66 L C 0.466 177.368 176.870 0.054 0.000 1.123 66 L CA 0.337 55.236 54.840 0.099 0.000 0.890 66 L CB -0.599 41.537 42.059 0.128 0.000 1.103 66 L HN 0.019 nan 8.230 nan 0.000 0.468 67 D N 0.863 121.282 120.400 0.032 0.000 2.540 67 D HA -0.043 4.679 4.640 0.136 0.000 0.237 67 D C 1.586 177.931 176.300 0.074 0.000 1.181 67 D CA 0.292 54.310 54.000 0.031 0.000 1.119 67 D CB -0.067 40.726 40.800 -0.012 0.000 1.119 67 D HN 0.223 nan 8.370 nan 0.000 0.498 68 I N 1.393 122.034 120.570 0.118 0.000 2.194 68 I HA -0.277 3.975 4.170 0.136 0.000 0.246 68 I C 2.089 178.319 176.117 0.188 0.000 1.093 68 I CA 0.994 62.437 61.300 0.239 0.000 1.355 68 I CB 0.068 38.227 38.000 0.265 0.000 1.046 68 I HN 0.268 nan 8.210 nan 0.000 0.413 69 E N 0.536 120.797 120.200 0.102 0.000 2.158 69 E HA -0.076 4.355 4.350 0.136 0.000 0.191 69 E C 2.238 178.863 176.600 0.042 0.000 0.982 69 E CA 1.163 57.599 56.400 0.060 0.000 0.823 69 E CB -0.362 29.358 29.700 0.033 0.000 0.766 69 E HN 0.542 nan 8.360 nan 0.000 0.468 70 G N 1.079 109.900 108.800 0.035 0.000 2.403 70 G HA2 -0.148 3.893 3.960 0.136 0.000 0.216 70 G HA3 -0.148 3.893 3.960 0.136 0.000 0.216 70 G C 1.756 176.674 174.900 0.029 0.000 1.154 70 G CA 0.202 45.308 45.100 0.010 0.000 0.784 70 G HN 0.152 nan 8.290 nan 0.000 0.538 71 I N 0.585 121.202 120.570 0.078 0.000 2.142 71 I HA -0.157 4.095 4.170 0.136 0.000 0.240 71 I C 2.654 178.845 176.117 0.124 0.000 1.078 71 I CA 1.039 62.417 61.300 0.130 0.000 1.343 71 I CB -0.214 37.939 38.000 0.255 0.000 1.046 71 I HN 0.118 nan 8.210 nan 0.000 0.405 72 I N 0.608 121.250 120.570 0.121 0.000 2.335 72 I HA -0.305 3.947 4.170 0.136 0.000 0.251 72 I C 2.621 178.743 176.117 0.007 0.000 1.129 72 I CA 1.385 62.714 61.300 0.048 0.000 1.402 72 I CB -0.446 37.561 38.000 0.011 0.000 1.069 72 I HN 0.382 nan 8.210 nan 0.000 0.424 73 E N 1.419 121.618 120.200 -0.001 0.000 2.153 73 E HA -0.228 4.203 4.350 0.136 0.000 0.194 73 E C 2.195 178.753 176.600 -0.071 0.000 0.988 73 E CA 1.161 57.537 56.400 -0.040 0.000 0.811 73 E CB 0.193 29.869 29.700 -0.039 0.000 0.746 73 E HN 0.367 nan 8.360 nan 0.000 0.466 74 I N 1.331 121.882 120.570 -0.031 0.000 2.333 74 I HA -0.127 4.124 4.170 0.136 0.000 0.246 74 I C 2.643 178.763 176.117 0.007 0.000 1.106 74 I CA 1.086 62.370 61.300 -0.028 0.000 1.411 74 I CB -1.593 36.436 38.000 0.049 0.000 1.082 74 I HN 0.144 nan 8.210 nan 0.000 0.420 75 A N 1.591 124.436 122.820 0.041 0.000 1.859 75 A HA -0.255 4.146 4.320 0.136 0.000 0.217 75 A C 2.315 179.898 177.584 -0.002 0.000 1.198 75 A CA 2.058 54.127 52.037 0.052 0.000 0.629 75 A CB -0.697 18.335 19.000 0.053 0.000 0.830 75 A HN 0.387 nan 8.150 nan 0.000 0.446 76 K N -0.210 120.165 120.400 -0.041 0.000 2.147 76 K HA -0.010 4.392 4.320 0.136 0.000 0.205 76 K C 2.046 178.568 176.600 -0.129 0.000 1.049 76 K CA 1.077 57.324 56.287 -0.067 0.000 0.936 76 K CB -0.305 32.155 32.500 -0.066 0.000 0.722 76 K HN 0.456 nan 8.250 nan 0.000 0.446 77 A N 0.810 123.494 122.820 -0.226 0.000 2.067 77 A HA -0.085 4.317 4.320 0.136 0.000 0.217 77 A C 0.808 178.009 177.584 -0.637 0.000 1.156 77 A CA 0.881 52.645 52.037 -0.454 0.000 0.683 77 A CB -0.110 18.520 19.000 -0.617 0.000 0.808 77 A HN 0.279 nan 8.150 nan 0.000 0.455 78 H N -1.244 117.755 119.070 -0.119 0.000 2.562 78 H HA 0.150 4.788 4.556 0.136 0.000 0.249 78 H C -0.591 174.725 175.328 -0.020 0.000 1.195 78 H CA 0.048 56.047 56.048 -0.082 0.000 0.938 78 H CB 0.208 29.902 29.762 -0.112 0.000 1.891 78 H HN 0.404 nan 8.280 nan 0.000 0.595 79 D N 1.038 121.465 120.400 0.044 0.000 2.723 79 D HA -0.165 4.556 4.640 0.136 0.000 0.236 79 D C -0.411 175.921 176.300 0.053 0.000 1.138 79 D CA 0.263 54.286 54.000 0.038 0.000 0.676 79 D CB -1.309 39.516 40.800 0.041 0.000 1.069 79 D HN 0.126 nan 8.370 nan 0.000 0.430 80 V N 1.222 121.171 119.914 0.059 0.000 2.530 80 V HA 0.143 4.345 4.120 0.136 0.000 0.282 80 V C 1.438 177.559 176.094 0.045 0.000 1.048 80 V CA -0.073 62.267 62.300 0.066 0.000 0.997 80 V CB 1.670 33.545 31.823 0.087 0.000 0.987 80 V HN 0.089 nan 8.190 nan 0.000 0.477 81 D N 2.903 123.331 120.400 0.046 0.000 2.338 81 D HA 0.314 5.036 4.640 0.136 0.000 0.208 81 D C 0.517 176.840 176.300 0.039 0.000 0.997 81 D CA 0.916 54.937 54.000 0.034 0.000 0.880 81 D CB 0.997 41.816 40.800 0.031 0.000 0.980 81 D HN 0.640 nan 8.370 nan 0.000 0.509 82 A N 0.273 123.126 122.820 0.055 0.000 2.589 82 A HA 0.620 5.022 4.320 0.136 0.000 0.296 82 A C -1.466 176.166 177.584 0.081 0.000 1.062 82 A CA -0.602 51.470 52.037 0.058 0.000 0.686 82 A CB 1.198 20.229 19.000 0.051 0.000 1.282 82 A HN -0.002 nan 8.150 nan 0.000 0.404 83 I N 2.528 123.145 120.570 0.079 0.000 2.406 83 I HA 0.308 4.560 4.170 0.136 0.000 0.290 83 I C -0.327 175.821 176.117 0.052 0.000 0.999 83 I CA -0.518 60.861 61.300 0.131 0.000 1.124 83 I CB 1.620 39.755 38.000 0.225 0.000 1.289 83 I HN 0.714 nan 8.210 nan 0.000 0.441 84 H N 8.559 127.630 119.070 0.002 0.000 2.604 84 H HA 0.294 4.932 4.556 0.136 0.000 0.306 84 H C -2.008 173.287 175.328 -0.055 0.000 1.075 84 H CA -1.931 54.066 56.048 -0.086 0.000 1.357 84 H CB 2.061 31.779 29.762 -0.074 0.000 1.426 84 H HN 0.337 nan 8.280 nan 0.000 0.470 85 P HA 0.098 nan 4.420 nan 0.000 0.255 85 P C 0.931 178.283 177.300 0.087 0.000 1.248 85 P CA 0.761 63.897 63.100 0.061 0.000 0.807 85 P CB 0.617 32.361 31.700 0.072 0.000 1.150 86 G N 1.311 110.263 108.800 0.254 0.000 2.652 86 G HA2 -0.265 3.777 3.960 0.136 0.000 0.318 86 G HA3 -0.265 3.777 3.960 0.136 0.000 0.318 86 G C -0.493 174.453 174.900 0.077 0.000 1.295 86 G CA 0.884 46.021 45.100 0.060 0.000 0.999 86 G HN 0.476 nan 8.290 nan 0.000 0.548 87 Y N -2.288 118.076 120.300 0.107 0.000 2.545 87 Y HA 0.593 5.225 4.550 0.136 0.000 0.348 87 Y C 0.896 176.849 175.900 0.088 0.000 1.002 87 Y CA -1.240 56.912 58.100 0.087 0.000 1.039 87 Y CB 1.404 39.898 38.460 0.056 0.000 1.271 87 Y HN 2.347 nan 8.280 nan 0.000 0.467 88 G N 0.282 109.238 108.800 0.260 0.000 2.176 88 G HA2 -0.297 3.744 3.960 0.136 0.000 0.252 88 G HA3 -0.297 3.744 3.960 0.136 0.000 0.252 88 G C -0.575 174.155 174.900 -0.283 0.000 1.024 88 G CA 1.044 46.169 45.100 0.041 0.000 0.755 88 G HN 0.713 nan 8.290 nan 0.000 0.507 89 F N -1.790 118.170 119.950 0.018 0.000 1.921 89 F HA 0.425 5.034 4.527 0.137 0.000 0.221 89 F C 1.973 177.757 175.800 -0.027 0.000 1.250 89 F CA 0.177 58.167 58.000 -0.016 0.000 1.296 89 F CB -0.097 38.861 39.000 -0.070 0.000 1.897 89 F HN -0.011 nan 8.300 nan 0.000 0.209 90 L N 0.560 121.864 121.223 0.136 0.000 2.693 90 L HA 0.129 4.551 4.340 0.136 0.000 0.235 90 L C 1.898 178.841 176.870 0.122 0.000 1.127 90 L CA 0.456 55.279 54.840 -0.029 0.000 0.914 90 L CB -0.267 41.491 42.059 -0.503 0.000 1.193 90 L HN 0.288 nan 8.230 nan 0.000 0.502 91 S N -0.226 115.583 115.700 0.182 0.000 2.440 91 S HA -0.205 4.347 4.470 0.136 0.000 0.240 91 S C 1.307 176.107 174.600 0.333 0.000 1.014 91 S CA 1.294 59.656 58.200 0.270 0.000 0.980 91 S CB -0.180 63.139 63.200 0.199 0.000 0.775 91 S HN 0.572 nan 8.310 nan 0.000 0.499 92 E N 0.568 120.911 120.200 0.238 0.000 2.583 92 E HA 0.221 4.653 4.350 0.136 0.000 0.213 92 E C -0.255 176.442 176.600 0.163 0.000 0.989 92 E CA -0.357 56.169 56.400 0.211 0.000 0.991 92 E CB 0.253 30.050 29.700 0.161 0.000 1.040 92 E HN 0.374 nan 8.360 nan 0.000 0.481 93 N N 1.931 120.727 118.700 0.160 0.000 2.411 93 N HA 0.079 4.900 4.740 0.136 0.000 0.259 93 N C 0.857 176.416 175.510 0.080 0.000 1.103 93 N CA 0.095 53.216 53.050 0.117 0.000 0.954 93 N CB 0.689 39.247 38.487 0.118 0.000 1.085 93 N HN 0.122 nan 8.380 nan 0.000 0.485 94 I N 2.378 122.973 120.570 0.042 0.000 2.226 94 I HA -0.315 3.937 4.170 0.136 0.000 0.245 94 I C 2.278 178.380 176.117 -0.025 0.000 1.100 94 I CA 1.024 62.316 61.300 -0.013 0.000 1.374 94 I CB -0.145 37.854 38.000 -0.002 0.000 1.057 94 I HN 0.576 nan 8.210 nan 0.000 0.413 95 Q N 1.089 120.906 119.800 0.029 0.000 2.061 95 Q HA -0.263 4.159 4.340 0.136 0.000 0.204 95 Q C 2.071 178.106 176.000 0.058 0.000 0.984 95 Q CA 2.029 57.855 55.803 0.038 0.000 0.846 95 Q CB -0.546 28.233 28.738 0.068 0.000 0.902 95 Q HN 0.430 nan 8.270 nan 0.000 0.421 96 F N 0.259 120.172 119.950 -0.061 0.000 2.046 96 F HA -0.183 4.426 4.527 0.136 0.000 0.297 96 F C 2.054 177.755 175.800 -0.165 0.000 1.123 96 F CA 1.800 59.770 58.000 -0.050 0.000 1.199 96 F CB -1.055 37.963 39.000 0.030 0.000 0.972 96 F HN 0.166 nan 8.300 nan 0.000 0.474 97 A N -0.115 122.480 122.820 -0.375 0.000 1.892 97 A HA -0.289 4.113 4.320 0.136 0.000 0.218 97 A C 2.352 179.694 177.584 -0.403 0.000 1.188 97 A CA 2.160 53.717 52.037 -0.800 0.000 0.631 97 A CB -0.936 17.445 19.000 -1.031 0.000 0.822 97 A HN 0.481 nan 8.150 nan 0.000 0.447 98 K N -1.229 119.023 120.400 -0.247 0.000 2.155 98 K HA -0.104 4.298 4.320 0.136 0.000 0.203 98 K C 2.224 178.744 176.600 -0.134 0.000 1.052 98 K CA 0.584 56.779 56.287 -0.153 0.000 0.948 98 K CB -0.087 32.352 32.500 -0.101 0.000 0.728 98 K HN 0.229 nan 8.250 nan 0.000 0.448 99 R N 0.629 121.041 120.500 -0.146 0.000 2.073 99 R HA -0.119 4.303 4.340 0.136 0.000 0.234 99 R C 2.408 178.610 176.300 -0.164 0.000 1.134 99 R CA 1.291 57.315 56.100 -0.128 0.000 0.952 99 R CB -1.267 28.970 30.300 -0.104 0.000 0.850 99 R HN 0.329 nan 8.270 nan 0.000 0.433 100 C N 0.356 119.495 119.300 -0.267 0.000 2.385 100 C HA -0.144 4.398 4.460 0.136 0.000 0.275 100 C C 2.838 177.761 174.990 -0.111 0.000 1.207 100 C CA 1.020 59.910 59.018 -0.215 0.000 1.760 100 C CB -0.930 26.671 27.740 -0.232 0.000 2.051 100 C HN 0.512 nan 8.230 nan 0.000 0.467 101 R N 0.816 121.253 120.500 -0.105 0.000 2.096 101 R HA -0.141 4.281 4.340 0.136 0.000 0.235 101 R C 2.045 178.312 176.300 -0.055 0.000 1.127 101 R CA 1.654 57.717 56.100 -0.061 0.000 0.968 101 R CB -0.243 30.022 30.300 -0.060 0.000 0.861 101 R HN 0.639 nan 8.270 nan 0.000 0.440 102 E N 0.007 120.168 120.200 -0.064 0.000 2.072 102 E HA -0.142 4.290 4.350 0.136 0.000 0.191 102 E C 1.455 178.027 176.600 -0.047 0.000 0.985 102 E CA 0.821 57.191 56.400 -0.051 0.000 0.801 102 E CB 0.089 29.759 29.700 -0.050 0.000 0.750 102 E HN 0.288 nan 8.360 nan 0.000 0.452 103 E N -0.241 119.926 120.200 -0.055 0.000 2.511 103 E HA -0.014 4.418 4.350 0.136 0.000 0.196 103 E C 1.110 177.686 176.600 -0.040 0.000 1.066 103 E CA 0.648 57.019 56.400 -0.048 0.000 0.871 103 E CB 0.137 29.804 29.700 -0.056 0.000 0.863 103 E HN 0.422 nan 8.360 nan 0.000 0.520 104 G N 1.285 110.062 108.800 -0.038 0.000 2.155 104 G HA2 -0.258 3.783 3.960 0.136 0.000 0.257 104 G HA3 -0.258 3.783 3.960 0.136 0.000 0.257 104 G C 0.274 175.162 174.900 -0.020 0.000 0.983 104 G CA 0.136 45.219 45.100 -0.028 0.000 0.676 104 G HN 0.220 nan 8.290 nan 0.000 0.528 105 I N 1.380 121.936 120.570 -0.025 0.000 2.342 105 I HA 0.345 4.597 4.170 0.136 0.000 0.291 105 I C 1.352 177.478 176.117 0.014 0.000 1.010 105 I CA -1.175 60.119 61.300 -0.009 0.000 1.308 105 I CB 0.828 38.815 38.000 -0.023 0.000 1.400 105 I HN 0.023 nan 8.210 nan 0.000 0.488 106 I N 5.960 126.551 120.570 0.035 0.000 2.752 106 I HA -0.045 4.206 4.170 0.136 0.000 0.287 106 I C -0.123 176.066 176.117 0.120 0.000 1.188 106 I CA 0.294 61.636 61.300 0.070 0.000 1.427 106 I CB 0.276 38.308 38.000 0.054 0.000 1.365 106 I HN 0.411 nan 8.210 nan 0.000 0.585 107 F N 7.232 127.176 119.950 -0.010 0.000 2.361 107 F HA 0.473 5.081 4.527 0.136 0.000 0.364 107 F C -0.026 175.775 175.800 0.002 0.000 1.117 107 F CA -0.733 57.262 58.000 -0.009 0.000 1.071 107 F CB 0.668 39.657 39.000 -0.018 0.000 1.188 107 F HN 0.209 nan 8.300 nan 0.000 0.464 108 I N 6.710 127.002 120.570 -0.463 0.000 2.471 108 I HA 0.448 4.699 4.170 0.136 0.000 0.294 108 I C 0.603 176.329 176.117 -0.652 0.000 1.123 108 I CA 0.781 61.815 61.300 -0.442 0.000 1.336 108 I CB -0.505 37.204 38.000 -0.485 0.000 1.430 108 I HN 0.793 nan 8.210 nan 0.000 0.533 109 G N 7.018 115.659 108.800 -0.265 0.000 2.352 109 G HA2 0.154 4.195 3.960 0.136 0.000 0.302 109 G HA3 0.154 4.195 3.960 0.136 0.000 0.302 109 G C -3.260 171.695 174.900 0.090 0.000 1.370 109 G CA -0.981 44.068 45.100 -0.085 0.000 0.918 109 G HN 0.274 nan 8.290 nan 0.000 0.610 110 P HA 0.203 nan 4.420 nan 0.000 0.282 110 P C -0.052 177.359 177.300 0.184 0.000 1.286 110 P CA -0.350 62.709 63.100 -0.068 0.000 0.777 110 P CB 0.630 32.155 31.700 -0.290 0.000 1.184 111 N N -0.794 118.050 118.700 0.240 0.000 2.445 111 N HA 0.057 4.878 4.740 0.136 0.000 0.264 111 N C 1.222 176.753 175.510 0.035 0.000 1.227 111 N CA -0.399 52.704 53.050 0.088 0.000 0.963 111 N CB 0.334 38.797 38.487 -0.040 0.000 1.188 111 N HN 0.357 nan 8.380 nan 0.000 0.491 112 E N 0.441 120.615 120.200 -0.043 0.000 2.118 112 E HA -0.244 4.188 4.350 0.136 0.000 0.195 112 E C 1.351 177.924 176.600 -0.045 0.000 0.992 112 E CA 1.032 57.402 56.400 -0.050 0.000 0.804 112 E CB -0.120 29.533 29.700 -0.079 0.000 0.741 112 E HN 0.568 nan 8.360 nan 0.000 0.458 113 N N 0.614 119.239 118.700 -0.124 0.000 2.453 113 N HA -0.195 4.627 4.740 0.136 0.000 0.183 113 N C 1.243 176.673 175.510 -0.132 0.000 1.041 113 N CA 1.145 54.105 53.050 -0.151 0.000 0.900 113 N CB -0.203 38.160 38.487 -0.205 0.000 0.961 113 N HN 0.298 nan 8.380 nan 0.000 0.443 114 H N 0.792 119.884 119.070 0.036 0.000 2.372 114 H HA 0.173 4.810 4.556 0.136 0.000 0.301 114 H C 2.226 177.680 175.328 0.210 0.000 1.065 114 H CA 0.703 56.839 56.048 0.147 0.000 1.364 114 H CB -0.126 29.794 29.762 0.264 0.000 1.406 114 H HN 0.180 nan 8.280 nan 0.000 0.521 115 L N 0.452 121.845 121.223 0.282 0.000 2.141 115 L HA -0.141 4.280 4.340 0.136 0.000 0.209 115 L C 2.432 179.393 176.870 0.152 0.000 1.094 115 L CA 1.325 56.306 54.840 0.235 0.000 0.763 115 L CB -0.217 41.932 42.059 0.151 0.000 0.908 115 L HN 0.251 nan 8.230 nan 0.000 0.437 116 D N 0.854 121.296 120.400 0.070 0.000 2.091 116 D HA -0.198 4.524 4.640 0.136 0.000 0.199 116 D C 2.303 178.598 176.300 -0.008 0.000 0.980 116 D CA 1.641 55.655 54.000 0.023 0.000 0.831 116 D CB 0.052 40.844 40.800 -0.014 0.000 0.987 116 D HN 0.383 nan 8.370 nan 0.000 0.460 117 M N -1.735 117.804 119.600 -0.102 0.000 2.358 117 M HA -0.045 4.516 4.480 0.136 0.000 0.264 117 M C 1.022 177.147 176.300 -0.291 0.000 1.064 117 M CA 1.424 56.566 55.300 -0.264 0.000 1.093 117 M CB -0.499 31.816 32.600 -0.474 0.000 1.401 117 M HN -0.106 nan 8.290 nan 0.000 0.440 118 F N 0.085 120.105 119.950 0.117 0.000 2.661 118 F HA 0.429 5.037 4.527 0.135 0.000 0.306 118 F C 2.038 177.889 175.800 0.085 0.000 1.094 118 F CA -0.315 57.752 58.000 0.112 0.000 1.254 118 F CB 0.613 39.691 39.000 0.131 0.000 1.040 118 F HN 0.265 nan 8.300 nan 0.000 0.562 119 G N -1.368 107.550 108.800 0.197 0.000 2.887 119 G HA2 -0.064 3.978 3.960 0.136 0.000 0.211 119 G HA3 -0.064 3.978 3.960 0.136 0.000 0.211 119 G C -0.114 174.834 174.900 0.081 0.000 1.152 119 G CA 0.056 45.233 45.100 0.129 0.000 0.769 119 G HN 0.105 nan 8.290 nan 0.000 0.541 120 D N 0.326 120.768 120.400 0.070 0.000 2.303 120 D HA 0.242 4.964 4.640 0.136 0.000 0.236 120 D C 0.886 177.212 176.300 0.044 0.000 1.068 120 D CA -0.416 53.603 54.000 0.033 0.000 0.830 120 D CB 1.385 42.188 40.800 0.006 0.000 1.109 120 D HN 0.016 nan 8.370 nan 0.000 0.496 121 K N 1.853 122.267 120.400 0.024 0.000 2.209 121 K HA -0.055 4.347 4.320 0.136 0.000 0.204 121 K C 1.790 178.389 176.600 -0.001 0.000 1.048 121 K CA 0.736 57.042 56.287 0.031 0.000 0.940 121 K CB 0.348 32.841 32.500 -0.011 0.000 0.729 121 K HN 0.262 nan 8.250 nan 0.000 0.451 122 V N 1.951 121.826 119.914 -0.065 0.000 2.323 122 V HA -0.202 4.000 4.120 0.136 0.000 0.244 122 V C 1.986 177.933 176.094 -0.245 0.000 1.041 122 V CA 1.583 63.770 62.300 -0.189 0.000 1.025 122 V CB -0.349 31.367 31.823 -0.178 0.000 0.656 122 V HN 0.275 nan 8.190 nan 0.000 0.451 123 K N 0.729 121.071 120.400 -0.096 0.000 2.097 123 K HA -0.106 4.295 4.320 0.136 0.000 0.206 123 K C 2.272 178.864 176.600 -0.013 0.000 1.049 123 K CA 1.494 57.757 56.287 -0.040 0.000 0.933 123 K CB -0.385 32.090 32.500 -0.041 0.000 0.717 123 K HN 0.469 nan 8.250 nan 0.000 0.442 124 A N 1.685 124.538 122.820 0.054 0.000 1.872 124 A HA -0.147 4.255 4.320 0.136 0.000 0.214 124 A C 2.157 179.822 177.584 0.135 0.000 1.187 124 A CA 1.287 53.445 52.037 0.202 0.000 0.614 124 A CB -0.449 18.839 19.000 0.480 0.000 0.826 124 A HN 0.189 nan 8.150 nan 0.000 0.442 125 R N -0.890 119.697 120.500 0.145 0.000 2.103 125 R HA -0.216 4.205 4.340 0.136 0.000 0.242 125 R C 2.024 178.375 176.300 0.085 0.000 1.142 125 R CA 2.183 58.355 56.100 0.120 0.000 0.960 125 R CB -0.518 29.809 30.300 0.045 0.000 0.858 125 R HN 0.807 nan 8.270 nan 0.000 0.439 126 H N -1.238 117.845 119.070 0.021 0.000 2.389 126 H HA -0.020 4.617 4.556 0.135 0.000 0.299 126 H C 2.030 177.334 175.328 -0.040 0.000 1.081 126 H CA 0.624 56.668 56.048 -0.006 0.000 1.345 126 H CB 0.055 29.813 29.762 -0.005 0.000 1.393 126 H HN 0.413 nan 8.280 nan 0.000 0.520 127 A N 1.241 124.102 122.820 0.068 0.000 1.883 127 A HA -0.200 4.201 4.320 0.136 0.000 0.217 127 A C 2.540 180.089 177.584 -0.059 0.000 1.186 127 A CA 1.625 53.659 52.037 -0.005 0.000 0.624 127 A CB -0.959 18.024 19.000 -0.028 0.000 0.822 127 A HN 0.478 nan 8.150 nan 0.000 0.444 128 A N -0.744 121.961 122.820 -0.192 0.000 1.898 128 A HA 0.048 4.450 4.320 0.136 0.000 0.216 128 A C 2.226 179.743 177.584 -0.111 0.000 1.181 128 A CA 1.745 53.593 52.037 -0.315 0.000 0.620 128 A CB -0.843 17.685 19.000 -0.787 0.000 0.819 128 A HN 0.408 nan 8.150 nan 0.000 0.442 129 V N 0.816 120.710 119.914 -0.033 0.000 2.358 129 V HA -0.265 3.937 4.120 0.136 0.000 0.246 129 V C 2.364 178.461 176.094 0.004 0.000 1.047 129 V CA 2.202 64.510 62.300 0.014 0.000 1.035 129 V CB -1.263 30.598 31.823 0.063 0.000 0.658 129 V HN 0.827 nan 8.190 nan 0.000 0.452 130 N N 1.051 119.751 118.700 0.001 0.000 2.192 130 N HA -0.194 4.628 4.740 0.136 0.000 0.188 130 N C 1.464 176.973 175.510 -0.001 0.000 1.013 130 N CA 1.696 54.743 53.050 -0.006 0.000 0.863 130 N CB -0.236 38.246 38.487 -0.007 0.000 0.990 130 N HN 0.450 nan 8.380 nan 0.000 0.430 131 A N -1.185 121.633 122.820 -0.003 0.000 2.238 131 A HA 0.416 4.817 4.320 0.136 0.000 0.210 131 A C 1.448 179.041 177.584 0.015 0.000 1.179 131 A CA 0.537 52.579 52.037 0.009 0.000 0.827 131 A CB -0.448 18.557 19.000 0.009 0.000 0.856 131 A HN 0.566 nan 8.150 nan 0.000 0.488 132 G N -1.238 107.567 108.800 0.009 0.000 2.130 132 G HA2 -0.168 3.874 3.960 0.136 0.000 0.216 132 G HA3 -0.168 3.874 3.960 0.136 0.000 0.216 132 G C -0.216 174.696 174.900 0.021 0.000 0.999 132 G CA 0.180 45.288 45.100 0.013 0.000 0.686 132 G HN 0.301 nan 8.290 nan 0.000 0.515 133 I N 2.333 122.919 120.570 0.027 0.000 2.392 133 I HA 0.478 4.729 4.170 0.136 0.000 0.295 133 I C -1.488 174.644 176.117 0.025 0.000 0.985 133 I CA -3.015 58.324 61.300 0.064 0.000 1.221 133 I CB 1.335 39.428 38.000 0.156 0.000 1.366 133 I HN -0.073 nan 8.210 nan 0.000 0.467 134 P HA 0.175 nan 4.420 nan 0.000 0.269 134 P C -0.713 176.649 177.300 0.103 0.000 1.209 134 P CA 0.013 63.061 63.100 -0.086 0.000 0.776 134 P CB 1.051 32.517 31.700 -0.391 0.000 0.876 135 V N 3.310 123.329 119.914 0.176 0.000 3.126 135 V HA 0.359 4.561 4.120 0.136 0.000 0.314 135 V C 0.590 176.858 176.094 0.290 0.000 1.138 135 V CA -1.163 61.301 62.300 0.273 0.000 1.034 135 V CB 2.105 34.056 31.823 0.212 0.000 1.075 135 V HN 0.388 nan 8.190 nan 0.000 0.442 136 I N 3.741 124.421 120.570 0.183 0.000 2.452 136 I HA 0.214 4.465 4.170 0.136 0.000 0.287 136 I C -2.169 173.931 176.117 -0.029 0.000 1.079 136 I CA -1.363 59.923 61.300 -0.023 0.000 1.387 136 I CB 1.048 38.978 38.000 -0.117 0.000 1.404 136 I HN 0.420 nan 8.210 nan 0.000 0.522 137 P HA 0.152 nan 4.420 nan 0.000 0.267 137 P C -0.150 177.204 177.300 0.090 0.000 1.209 137 P CA 0.028 63.000 63.100 -0.213 0.000 0.763 137 P CB 0.698 31.827 31.700 -0.951 0.000 0.816 138 G N 1.163 110.085 108.800 0.203 0.000 2.704 138 G HA2 0.499 4.541 3.960 0.136 0.000 0.293 138 G HA3 0.499 4.541 3.960 0.136 0.000 0.293 138 G C -0.866 174.177 174.900 0.240 0.000 1.421 138 G CA -0.642 44.590 45.100 0.220 0.000 0.870 138 G HN 0.466 nan 8.290 nan 0.000 0.492 139 S N -0.177 115.577 115.700 0.090 0.000 2.576 139 S HA 0.256 4.807 4.470 0.136 0.000 0.276 139 S C 0.959 175.651 174.600 0.153 0.000 1.339 139 S CA 0.447 58.707 58.200 0.101 0.000 1.039 139 S CB 1.663 64.841 63.200 -0.037 0.000 0.902 139 S HN 0.745 nan 8.310 nan 0.000 0.516 140 D N 2.456 122.932 120.400 0.127 0.000 2.162 140 D HA 0.109 4.831 4.640 0.136 0.000 0.203 140 D C 0.932 177.334 176.300 0.170 0.000 0.967 140 D CA 0.898 54.987 54.000 0.149 0.000 0.840 140 D CB -0.801 40.071 40.800 0.120 0.000 0.972 140 D HN 0.645 nan 8.370 nan 0.000 0.482 141 G N 0.104 108.903 108.800 -0.001 0.000 3.075 141 G HA2 0.541 4.583 3.960 0.136 0.000 0.253 141 G HA3 0.541 4.583 3.960 0.136 0.000 0.253 141 G C -2.778 171.625 174.900 -0.829 0.000 1.353 141 G CA -1.423 43.542 45.100 -0.224 0.000 1.051 141 G HN -0.031 nan 8.290 nan 0.000 0.553 142 P HA 0.252 nan 4.420 nan 0.000 0.276 142 P C 0.561 177.656 177.300 -0.342 0.000 1.230 142 P CA -0.214 62.382 63.100 -0.839 0.000 0.776 142 P CB 1.274 32.652 31.700 -0.537 0.000 0.888 143 V N 0.381 120.171 119.914 -0.206 0.000 3.178 143 V HA 0.024 4.226 4.120 0.136 0.000 0.306 143 V C 1.104 177.183 176.094 -0.023 0.000 1.107 143 V CA 0.468 62.720 62.300 -0.081 0.000 1.195 143 V CB -0.170 31.634 31.823 -0.031 0.000 0.993 143 V HN 0.439 nan 8.190 nan 0.000 0.493 144 D N 2.128 122.520 120.400 -0.013 0.000 2.162 144 D HA 0.255 4.977 4.640 0.136 0.000 0.203 144 D C 0.789 177.121 176.300 0.054 0.000 0.967 144 D CA 1.835 55.841 54.000 0.010 0.000 0.840 144 D CB 0.682 41.480 40.800 -0.003 0.000 0.972 144 D HN 0.960 nan 8.370 nan 0.000 0.482 145 G N -0.374 108.434 108.800 0.014 0.000 2.490 145 G HA2 0.173 4.214 3.960 0.136 0.000 0.308 145 G HA3 0.173 4.214 3.960 0.136 0.000 0.308 145 G C 0.069 174.727 174.900 -0.403 0.000 1.286 145 G CA -0.481 44.607 45.100 -0.020 0.000 0.825 145 G HN 0.020 nan 8.290 nan 0.000 0.479 146 L N 0.120 120.984 121.223 -0.598 0.000 2.012 146 L HA -0.005 4.417 4.340 0.136 0.000 0.210 146 L C 2.505 179.139 176.870 -0.393 0.000 1.073 146 L CA 3.057 57.400 54.840 -0.830 0.000 0.748 146 L CB -0.675 41.106 42.059 -0.463 0.000 0.891 146 L HN 0.769 nan 8.230 nan 0.000 0.431 147 E N 0.245 120.318 120.200 -0.211 0.000 2.267 147 E HA -0.211 4.221 4.350 0.136 0.000 0.197 147 E C 1.698 178.247 176.600 -0.086 0.000 0.998 147 E CA 1.238 57.572 56.400 -0.111 0.000 0.830 147 E CB -0.083 29.577 29.700 -0.066 0.000 0.751 147 E HN 0.466 nan 8.360 nan 0.000 0.491 148 D N -0.915 119.420 120.400 -0.108 0.000 2.103 148 D HA -0.095 4.626 4.640 0.136 0.000 0.199 148 D C 1.931 178.220 176.300 -0.019 0.000 0.978 148 D CA 1.308 55.280 54.000 -0.047 0.000 0.829 148 D CB -0.145 40.624 40.800 -0.051 0.000 0.981 148 D HN 0.137 nan 8.370 nan 0.000 0.464 149 V N 0.703 120.547 119.914 -0.117 0.000 2.427 149 V HA -0.176 4.026 4.120 0.136 0.000 0.248 149 V C 2.668 178.773 176.094 0.019 0.000 1.051 149 V CA 0.856 63.115 62.300 -0.069 0.000 1.048 149 V CB -0.518 31.210 31.823 -0.158 0.000 0.666 149 V HN 0.035 nan 8.190 nan 0.000 0.456 150 V N 0.521 120.419 119.914 -0.026 0.000 2.287 150 V HA -0.293 3.909 4.120 0.136 0.000 0.248 150 V C 2.686 178.793 176.094 0.021 0.000 1.053 150 V CA 2.398 64.709 62.300 0.019 0.000 1.027 150 V CB -1.006 30.814 31.823 -0.005 0.000 0.646 150 V HN 0.575 nan 8.190 nan 0.000 0.447 151 A N -1.327 121.503 122.820 0.017 0.000 1.970 151 A HA -0.110 4.291 4.320 0.136 0.000 0.216 151 A C 2.063 179.644 177.584 -0.005 0.000 1.170 151 A CA 1.274 53.308 52.037 -0.005 0.000 0.645 151 A CB -0.618 18.377 19.000 -0.008 0.000 0.816 151 A HN 0.525 nan 8.150 nan 0.000 0.447 152 F N 1.229 121.137 119.950 -0.071 0.000 2.095 152 F HA -0.176 4.423 4.527 0.120 0.000 0.298 152 F C 2.448 178.200 175.800 -0.081 0.000 1.104 152 F CA 1.569 59.554 58.000 -0.026 0.000 1.232 152 F CB -0.190 38.823 39.000 0.020 0.000 0.987 152 F HN 0.250 nan 8.300 nan 0.000 0.475 153 A N -0.063 122.798 122.820 0.068 0.000 1.930 153 A HA -0.167 4.234 4.320 0.136 0.000 0.217 153 A C 2.044 179.445 177.584 -0.305 0.000 1.175 153 A CA 1.699 53.567 52.037 -0.282 0.000 0.627 153 A CB -0.784 17.854 19.000 -0.603 0.000 0.815 153 A HN 0.577 nan 8.150 nan 0.000 0.443 154 E N -0.275 119.823 120.200 -0.170 0.000 2.204 154 E HA -0.033 4.399 4.350 0.136 0.000 0.194 154 E C 2.091 178.566 176.600 -0.207 0.000 0.989 154 E CA 0.769 57.093 56.400 -0.127 0.000 0.824 154 E CB -0.188 29.471 29.700 -0.070 0.000 0.756 154 E HN 0.632 nan 8.360 nan 0.000 0.477 155 A N 0.239 122.851 122.820 -0.346 0.000 2.021 155 A HA -0.065 4.336 4.320 0.136 0.000 0.216 155 A C 1.234 178.390 177.584 -0.713 0.000 1.163 155 A CA 1.030 52.729 52.037 -0.562 0.000 0.676 155 A CB -0.205 18.332 19.000 -0.772 0.000 0.818 155 A HN 0.227 nan 8.150 nan 0.000 0.453 156 H N -2.108 116.752 119.070 -0.349 0.000 3.241 156 H HA 0.428 5.065 4.556 0.134 0.000 0.260 156 H C 0.779 175.991 175.328 -0.194 0.000 1.084 156 H CA 0.174 56.034 56.048 -0.314 0.000 1.203 156 H CB 0.851 30.294 29.762 -0.532 0.000 1.524 156 H HN 0.681 nan 8.280 nan 0.000 0.521 157 G N 0.575 109.303 108.800 -0.119 0.000 2.862 157 G HA2 -0.257 3.785 3.960 0.136 0.000 0.686 157 G HA3 -0.257 3.785 3.960 0.136 0.000 0.686 157 G C -0.888 173.984 174.900 -0.047 0.000 1.134 157 G CA -0.851 44.216 45.100 -0.055 0.000 0.791 157 G HN 0.209 nan 8.290 nan 0.000 0.592 158 Y N 2.213 122.556 120.300 0.071 0.000 2.299 158 Y HA 0.484 5.042 4.550 0.014 0.000 0.335 158 Y C -0.711 175.226 175.900 0.061 0.000 1.287 158 Y CA -0.886 57.261 58.100 0.078 0.000 1.424 158 Y CB 0.271 38.771 38.460 0.066 0.000 1.326 158 Y HN 0.545 nan 8.280 nan 0.000 0.567 159 P HA 0.148 nan 4.420 nan 0.000 0.271 159 P C -0.680 176.741 177.300 0.202 0.000 1.218 159 P CA 0.255 63.505 63.100 0.250 0.000 0.780 159 P CB 0.999 32.788 31.700 0.150 0.000 0.901 160 I N 2.014 122.731 120.570 0.245 0.000 3.133 160 I HA 0.525 4.776 4.170 0.136 0.000 0.311 160 I C 0.387 176.581 176.117 0.128 0.000 1.072 160 I CA -1.060 60.343 61.300 0.171 0.000 1.015 160 I CB 1.814 39.912 38.000 0.163 0.000 1.233 160 I HN 0.365 nan 8.210 nan 0.000 0.473 161 I N 2.749 123.360 120.570 0.068 0.000 2.644 161 I HA 0.433 4.684 4.170 0.136 0.000 0.291 161 I C -1.476 174.647 176.117 0.010 0.000 1.180 161 I CA -0.393 60.934 61.300 0.044 0.000 1.040 161 I CB 2.118 40.135 38.000 0.027 0.000 1.255 161 I HN 0.352 nan 8.210 nan 0.000 0.422 162 I N 7.592 128.184 120.570 0.036 0.000 2.339 162 I HA 0.395 4.647 4.170 0.136 0.000 0.290 162 I C -0.589 175.554 176.117 0.044 0.000 0.994 162 I CA -0.556 60.770 61.300 0.043 0.000 1.191 162 I CB 1.379 39.433 38.000 0.091 0.000 1.343 162 I HN 0.384 nan 8.210 nan 0.000 0.458 163 K N 5.251 125.678 120.400 0.045 0.000 2.292 163 K HA 0.706 5.107 4.320 0.136 0.000 0.257 163 K C -0.502 176.135 176.600 0.061 0.000 0.940 163 K CA -0.781 55.522 56.287 0.025 0.000 0.811 163 K CB 2.326 34.803 32.500 -0.038 0.000 1.120 163 K HN 0.659 nan 8.250 nan 0.000 0.428 164 A N 1.715 124.562 122.820 0.045 0.000 2.498 164 A HA 0.295 4.696 4.320 0.136 0.000 0.239 164 A C 1.198 178.768 177.584 -0.023 0.000 1.068 164 A CA 0.481 52.551 52.037 0.056 0.000 0.766 164 A CB 0.353 19.427 19.000 0.124 0.000 1.003 164 A HN 0.947 nan 8.150 nan 0.000 0.497 165 A N 1.765 124.631 122.820 0.076 0.000 1.873 165 A HA 0.003 4.404 4.320 0.136 0.000 0.215 165 A C 1.620 179.125 177.584 -0.132 0.000 1.186 165 A CA 1.537 53.627 52.037 0.089 0.000 0.616 165 A CB -0.468 18.710 19.000 0.297 0.000 0.823 165 A HN 0.793 nan 8.150 nan 0.000 0.442 166 L N -0.394 120.713 121.223 -0.192 0.000 2.592 166 L HA 0.115 4.536 4.340 0.136 0.000 0.227 166 L C 2.175 178.521 176.870 -0.873 0.000 1.127 166 L CA 0.312 54.953 54.840 -0.331 0.000 0.884 166 L CB -0.211 41.773 42.059 -0.125 0.000 1.065 166 L HN 0.468 nan 8.230 nan 0.000 0.457 167 G N -0.069 108.085 108.800 -1.077 0.000 2.776 167 G HA2 0.196 4.237 3.960 0.136 0.000 0.209 167 G HA3 0.196 4.237 3.960 0.136 0.000 0.209 167 G C 1.177 175.727 174.900 -0.583 0.000 1.145 167 G CA 0.484 44.782 45.100 -1.337 0.000 0.791 167 G HN 0.480 nan 8.290 nan 0.000 0.530 168 G N -0.394 108.150 108.800 -0.427 0.000 2.602 168 G HA2 0.100 4.141 3.960 0.136 0.000 0.306 168 G HA3 0.100 4.141 3.960 0.136 0.000 0.306 168 G C 0.709 175.472 174.900 -0.228 0.000 1.301 168 G CA 0.232 45.172 45.100 -0.267 0.000 0.974 168 G HN 1.221 nan 8.290 nan 0.000 0.547 169 G N -1.754 106.945 108.800 -0.170 0.000 2.425 169 G HA2 0.621 4.663 3.960 0.136 0.000 0.302 169 G HA3 0.621 4.663 3.960 0.136 0.000 0.302 169 G C 1.284 176.118 174.900 -0.109 0.000 1.159 169 G CA 1.270 46.285 45.100 -0.141 0.000 0.865 169 G HN 2.490 nan 8.290 nan 0.000 0.515 170 G N 0.134 108.880 108.800 -0.090 0.000 2.176 170 G HA2 -0.196 3.845 3.960 0.136 0.000 0.253 170 G HA3 -0.196 3.845 3.960 0.136 0.000 0.253 170 G C 0.392 175.285 174.900 -0.012 0.000 0.979 170 G CA 0.696 45.762 45.100 -0.056 0.000 0.641 170 G HN 1.309 nan 8.290 nan 0.000 0.530 171 R N -1.870 118.629 120.500 -0.001 0.000 2.710 171 R HA 0.603 5.025 4.340 0.136 0.000 0.270 171 R C 0.704 177.088 176.300 0.139 0.000 1.021 171 R CA -0.466 55.686 56.100 0.087 0.000 0.889 171 R CB 1.058 31.455 30.300 0.162 0.000 1.243 171 R HN 1.681 nan 8.270 nan 0.000 0.464 172 G N 1.522 110.451 108.800 0.215 0.000 2.314 172 G HA2 -0.249 3.792 3.960 0.136 0.000 0.292 172 G HA3 -0.249 3.792 3.960 0.136 0.000 0.292 172 G C -0.289 174.680 174.900 0.114 0.000 1.059 172 G CA 0.578 45.823 45.100 0.241 0.000 0.982 172 G HN 0.432 nan 8.290 nan 0.000 0.505 173 M N -0.802 118.840 119.600 0.070 0.000 2.456 173 M HA 0.583 5.144 4.480 0.136 0.000 0.324 173 M C 0.271 176.598 176.300 0.045 0.000 1.124 173 M CA -0.777 54.548 55.300 0.042 0.000 0.959 173 M CB 2.503 35.113 32.600 0.018 0.000 1.692 173 M HN 0.223 nan 8.290 nan 0.000 0.444 174 R N 2.706 123.234 120.500 0.047 0.000 2.502 174 R HA 0.616 5.037 4.340 0.136 0.000 0.300 174 R C -1.642 174.695 176.300 0.063 0.000 0.984 174 R CA -0.440 55.692 56.100 0.053 0.000 0.882 174 R CB 1.499 31.833 30.300 0.058 0.000 1.180 174 R HN 0.777 nan 8.270 nan 0.000 0.444 175 I N 4.553 125.160 120.570 0.062 0.000 2.428 175 I HA 0.258 4.509 4.170 0.136 0.000 0.289 175 I C -0.308 175.864 176.117 0.091 0.000 1.019 175 I CA -0.815 60.530 61.300 0.076 0.000 1.351 175 I CB 1.768 39.808 38.000 0.067 0.000 1.412 175 I HN 0.269 nan 8.210 nan 0.000 0.513 176 V N 7.402 127.396 119.914 0.133 0.000 2.487 176 V HA 0.358 4.560 4.120 0.136 0.000 0.298 176 V C 0.609 176.807 176.094 0.174 0.000 1.028 176 V CA -0.494 61.897 62.300 0.152 0.000 0.860 176 V CB 1.692 33.659 31.823 0.240 0.000 0.991 176 V HN 0.738 nan 8.190 nan 0.000 0.427 177 R N 1.671 122.190 120.500 0.033 0.000 2.307 177 R HA 0.358 4.779 4.340 0.136 0.000 0.200 177 R C 0.164 176.296 176.300 -0.280 0.000 0.893 177 R CA 0.137 56.232 56.100 -0.008 0.000 1.042 177 R CB 0.798 31.100 30.300 0.004 0.000 1.059 177 R HN 0.646 nan 8.270 nan 0.000 0.530 178 S N -0.494 114.918 115.700 -0.480 0.000 2.588 178 S HA 0.243 4.794 4.470 0.136 0.000 0.275 178 S C -0.014 174.130 174.600 -0.761 0.000 1.130 178 S CA -0.848 56.958 58.200 -0.657 0.000 0.855 178 S CB 2.804 65.838 63.200 -0.277 0.000 1.116 178 S HN -0.008 nan 8.310 nan 0.000 0.472 179 K N 1.296 121.327 120.400 -0.615 0.000 2.148 179 K HA -0.067 4.335 4.320 0.136 0.000 0.204 179 K C 1.712 178.261 176.600 -0.085 0.000 1.050 179 K CA 1.484 57.651 56.287 -0.201 0.000 0.942 179 K CB -0.271 32.230 32.500 0.001 0.000 0.724 179 K HN 0.675 nan 8.250 nan 0.000 0.446 180 S N -0.066 115.574 115.700 -0.100 0.000 2.595 180 S HA -0.091 4.461 4.470 0.136 0.000 0.235 180 S C 1.343 175.925 174.600 -0.031 0.000 0.974 180 S CA 0.854 59.026 58.200 -0.046 0.000 0.942 180 S CB 0.117 63.291 63.200 -0.044 0.000 0.766 180 S HN 0.419 nan 8.310 nan 0.000 0.536 181 E N -0.318 119.856 120.200 -0.043 0.000 2.508 181 E HA 0.167 4.599 4.350 0.136 0.000 0.217 181 E C 1.481 178.103 176.600 0.037 0.000 0.896 181 E CA 0.142 56.533 56.400 -0.014 0.000 1.118 181 E CB 0.456 30.128 29.700 -0.048 0.000 1.133 181 E HN 0.308 nan 8.360 nan 0.000 0.526 182 V N 1.436 121.384 119.914 0.058 0.000 2.488 182 V HA -0.152 4.050 4.120 0.136 0.000 0.246 182 V C 2.281 178.456 176.094 0.134 0.000 1.046 182 V CA 2.270 64.644 62.300 0.124 0.000 1.053 182 V CB -0.126 31.800 31.823 0.172 0.000 0.679 182 V HN 0.195 nan 8.190 nan 0.000 0.458 183 K N 0.165 120.625 120.400 0.099 0.000 2.002 183 K HA -0.259 4.143 4.320 0.136 0.000 0.209 183 K C 2.198 178.894 176.600 0.160 0.000 1.048 183 K CA 2.346 58.703 56.287 0.118 0.000 0.930 183 K CB -0.420 32.124 32.500 0.075 0.000 0.714 183 K HN 0.618 nan 8.250 nan 0.000 0.438 184 E N -0.237 120.027 120.200 0.106 0.000 2.072 184 E HA -0.152 4.280 4.350 0.136 0.000 0.191 184 E C 1.801 178.458 176.600 0.096 0.000 0.985 184 E CA 0.990 57.442 56.400 0.086 0.000 0.801 184 E CB -0.175 29.557 29.700 0.053 0.000 0.750 184 E HN 0.470 nan 8.360 nan 0.000 0.452 185 A N 0.257 123.143 122.820 0.109 0.000 2.019 185 A HA -0.159 4.243 4.320 0.136 0.000 0.219 185 A C 1.899 179.569 177.584 0.144 0.000 1.164 185 A CA 1.143 53.243 52.037 0.106 0.000 0.644 185 A CB -0.694 18.371 19.000 0.108 0.000 0.805 185 A HN 0.538 nan 8.150 nan 0.000 0.449 186 F N 0.134 120.104 119.950 0.033 0.000 2.147 186 F HA 0.023 4.638 4.527 0.147 0.000 0.291 186 F C 2.116 177.930 175.800 0.022 0.000 1.093 186 F CA 1.644 59.660 58.000 0.028 0.000 1.263 186 F CB -0.229 38.788 39.000 0.029 0.000 1.036 186 F HN 0.312 nan 8.300 nan 0.000 0.481 187 E N 0.358 120.561 120.200 0.006 0.000 2.070 187 E HA -0.287 4.144 4.350 0.136 0.000 0.197 187 E C 2.456 178.960 176.600 -0.159 0.000 1.004 187 E CA 1.530 57.854 56.400 -0.126 0.000 0.805 187 E CB -0.175 29.549 29.700 0.039 0.000 0.744 187 E HN 0.343 nan 8.360 nan 0.000 0.451 188 R N -0.454 120.005 120.500 -0.070 0.000 2.091 188 R HA -0.143 4.279 4.340 0.136 0.000 0.238 188 R C 2.286 178.537 176.300 -0.082 0.000 1.136 188 R CA 1.227 57.293 56.100 -0.056 0.000 0.959 188 R CB -0.263 30.029 30.300 -0.014 0.000 0.856 188 R HN 0.193 nan 8.270 nan 0.000 0.437 189 A N 1.075 123.837 122.820 -0.096 0.000 2.019 189 A HA -0.148 4.254 4.320 0.136 0.000 0.219 189 A C 1.765 179.276 177.584 -0.122 0.000 1.164 189 A CA 1.184 53.175 52.037 -0.077 0.000 0.644 189 A CB -0.169 18.805 19.000 -0.043 0.000 0.805 189 A HN 0.164 nan 8.150 nan 0.000 0.449 190 K N 0.295 120.548 120.400 -0.245 0.000 1.980 190 K HA -0.103 4.299 4.320 0.136 0.000 0.208 190 K C 2.472 179.002 176.600 -0.117 0.000 1.043 190 K CA 1.634 57.788 56.287 -0.223 0.000 0.938 190 K CB -0.803 31.488 32.500 -0.348 0.000 0.724 190 K HN 0.623 nan 8.250 nan 0.000 0.438 191 S N 1.404 117.035 115.700 -0.115 0.000 2.419 191 S HA -0.116 4.435 4.470 0.136 0.000 0.233 191 S C 1.840 176.398 174.600 -0.070 0.000 1.016 191 S CA 0.964 59.117 58.200 -0.078 0.000 0.974 191 S CB -0.071 63.089 63.200 -0.068 0.000 0.786 191 S HN 0.183 nan 8.310 nan 0.000 0.492 192 E N 1.598 121.756 120.200 -0.070 0.000 2.076 192 E HA 0.119 4.551 4.350 0.136 0.000 0.190 192 E C 2.455 178.993 176.600 -0.104 0.000 0.979 192 E CA 1.060 57.411 56.400 -0.082 0.000 0.807 192 E CB -0.578 29.087 29.700 -0.059 0.000 0.761 192 E HN 0.672 nan 8.360 nan 0.000 0.454 193 A N 1.567 124.378 122.820 -0.013 0.000 1.969 193 A HA -0.175 4.227 4.320 0.136 0.000 0.218 193 A C 2.105 179.729 177.584 0.065 0.000 1.169 193 A CA 1.545 53.656 52.037 0.124 0.000 0.635 193 A CB -0.319 18.821 19.000 0.232 0.000 0.810 193 A HN 0.092 nan 8.150 nan 0.000 0.445 194 K N -0.361 120.039 120.400 0.001 0.000 2.155 194 K HA 0.010 4.411 4.320 0.136 0.000 0.203 194 K C 2.005 178.575 176.600 -0.050 0.000 1.052 194 K CA 1.036 57.321 56.287 -0.005 0.000 0.948 194 K CB -0.232 32.255 32.500 -0.020 0.000 0.728 194 K HN 0.368 nan 8.250 nan 0.000 0.448 195 A N 0.498 123.258 122.820 -0.101 0.000 1.970 195 A HA 0.095 4.497 4.320 0.136 0.000 0.216 195 A C 2.096 179.557 177.584 -0.204 0.000 1.170 195 A CA 1.293 53.257 52.037 -0.123 0.000 0.645 195 A CB -0.269 18.663 19.000 -0.114 0.000 0.816 195 A HN 0.404 nan 8.150 nan 0.000 0.447 196 A N -2.085 120.504 122.820 -0.385 0.000 2.095 196 A HA 0.434 4.836 4.320 0.136 0.000 0.212 196 A C 1.536 178.678 177.584 -0.736 0.000 1.162 196 A CA 0.829 52.465 52.037 -0.669 0.000 0.753 196 A CB -0.216 18.153 19.000 -1.051 0.000 0.840 196 A HN 0.484 nan 8.150 nan 0.000 0.468 197 F N -2.615 117.327 119.950 -0.013 0.000 2.784 197 F HA 0.407 5.015 4.527 0.134 0.000 0.316 197 F C 1.770 177.566 175.800 -0.008 0.000 1.026 197 F CA 0.452 58.446 58.000 -0.010 0.000 1.188 197 F CB 0.768 39.763 39.000 -0.008 0.000 0.999 197 F HN 0.307 nan 8.300 nan 0.000 0.605 198 G N 0.681 109.552 108.800 0.119 0.000 2.184 198 G HA2 -0.180 3.862 3.960 0.136 0.000 0.206 198 G HA3 -0.180 3.862 3.960 0.136 0.000 0.206 198 G C 0.029 174.972 174.900 0.072 0.000 0.995 198 G CA 0.094 45.235 45.100 0.068 0.000 0.651 198 G HN 0.387 nan 8.290 nan 0.000 0.511 199 S N 0.295 116.061 115.700 0.110 0.000 2.521 199 S HA 0.531 5.082 4.470 0.136 0.000 0.295 199 S C 0.655 175.300 174.600 0.075 0.000 1.098 199 S CA 0.440 58.687 58.200 0.078 0.000 0.999 199 S CB 1.490 64.736 63.200 0.078 0.000 1.034 199 S HN 0.413 nan 8.310 nan 0.000 0.483 200 D N 2.472 122.890 120.400 0.031 0.000 2.340 200 D HA 0.048 4.769 4.640 0.136 0.000 0.220 200 D C 0.001 176.296 176.300 -0.008 0.000 1.039 200 D CA 0.089 54.088 54.000 -0.002 0.000 0.866 200 D CB -0.159 40.620 40.800 -0.035 0.000 0.913 200 D HN 0.618 nan 8.370 nan 0.000 0.523 201 E N 0.308 120.522 120.200 0.024 0.000 2.360 201 E HA 0.345 4.777 4.350 0.136 0.000 0.269 201 E C -0.070 176.567 176.600 0.062 0.000 1.022 201 E CA -0.507 55.904 56.400 0.019 0.000 0.887 201 E CB 1.773 31.486 29.700 0.023 0.000 0.990 201 E HN 0.166 nan 8.360 nan 0.000 0.426 202 V N 0.366 120.305 119.914 0.041 0.000 3.007 202 V HA 0.523 4.725 4.120 0.136 0.000 0.311 202 V C -1.239 174.917 176.094 0.102 0.000 1.120 202 V CA -1.023 61.347 62.300 0.117 0.000 0.980 202 V CB 0.932 32.792 31.823 0.062 0.000 1.033 202 V HN 0.488 nan 8.190 nan 0.000 0.429 203 Y N 1.680 121.959 120.300 -0.035 0.000 2.568 203 Y HA 0.844 5.475 4.550 0.134 0.000 0.327 203 Y C 0.422 176.251 175.900 -0.119 0.000 1.163 203 Y CA -0.786 57.272 58.100 -0.069 0.000 1.219 203 Y CB 2.083 40.497 38.460 -0.077 0.000 1.308 203 Y HN 0.819 nan 8.280 nan 0.000 0.503 204 V N -1.397 118.468 119.914 -0.082 0.000 2.769 204 V HA 0.772 4.974 4.120 0.136 0.000 0.312 204 V C -0.882 174.969 176.094 -0.405 0.000 1.061 204 V CA -0.935 61.172 62.300 -0.321 0.000 0.931 204 V CB 1.913 33.351 31.823 -0.641 0.000 1.010 204 V HN 0.823 nan 8.190 nan 0.000 0.433 205 E N 1.043 121.081 120.200 -0.270 0.000 2.393 205 E HA 0.508 4.940 4.350 0.136 0.000 0.273 205 E C -1.437 175.215 176.600 0.086 0.000 0.918 205 E CA -1.266 55.083 56.400 -0.085 0.000 0.773 205 E CB 2.428 32.105 29.700 -0.037 0.000 1.275 205 E HN 0.765 nan 8.360 nan 0.000 0.451 206 K N 2.068 122.596 120.400 0.214 0.000 2.383 206 K HA 0.140 4.541 4.320 0.136 0.000 0.286 206 K C -1.063 175.533 176.600 -0.006 0.000 1.051 206 K CA -0.309 56.049 56.287 0.119 0.000 0.974 206 K CB 0.127 32.589 32.500 -0.063 0.000 0.968 206 K HN 0.331 nan 8.250 nan 0.000 0.475 207 L N 6.943 128.180 121.223 0.024 0.000 2.315 207 L HA 0.370 4.792 4.340 0.136 0.000 0.283 207 L C -0.792 176.058 176.870 -0.033 0.000 1.089 207 L CA 0.226 55.067 54.840 0.001 0.000 0.833 207 L CB 0.109 42.195 42.059 0.046 0.000 1.170 207 L HN 0.695 nan 8.230 nan 0.000 0.442 208 I N 5.369 125.890 120.570 -0.082 0.000 2.287 208 I HA 0.251 4.503 4.170 0.136 0.000 0.290 208 I C 0.180 176.298 176.117 0.002 0.000 1.069 208 I CA -0.229 61.020 61.300 -0.085 0.000 1.237 208 I CB 0.664 38.538 38.000 -0.211 0.000 1.418 208 I HN 0.645 nan 8.210 nan 0.000 0.481 209 E N 6.671 126.892 120.200 0.036 0.000 2.227 209 E HA 0.193 4.625 4.350 0.136 0.000 0.282 209 E C -0.160 176.486 176.600 0.077 0.000 1.015 209 E CA -0.385 56.051 56.400 0.060 0.000 0.823 209 E CB 0.563 30.302 29.700 0.064 0.000 1.081 209 E HN 0.509 nan 8.360 nan 0.000 0.396 210 N N 2.190 120.945 118.700 0.092 0.000 2.754 210 N HA -0.114 4.708 4.740 0.136 0.000 0.248 210 N C -2.541 173.037 175.510 0.113 0.000 1.093 210 N CA 0.713 53.826 53.050 0.106 0.000 0.699 210 N CB -1.481 37.063 38.487 0.095 0.000 1.016 210 N HN 0.472 nan 8.380 nan 0.000 0.552 211 P HA 0.020 nan 4.420 nan 0.000 0.271 211 P C 0.130 177.515 177.300 0.141 0.000 1.244 211 P CA 0.221 63.396 63.100 0.125 0.000 0.793 211 P CB 0.889 32.663 31.700 0.122 0.000 0.984 212 K N 0.394 120.870 120.400 0.127 0.000 2.174 212 K HA 0.208 4.609 4.320 0.136 0.000 0.275 212 K C 0.030 176.735 176.600 0.175 0.000 1.015 212 K CA -0.340 56.030 56.287 0.138 0.000 0.933 212 K CB 0.331 32.870 32.500 0.064 0.000 1.025 212 K HN 0.596 nan 8.250 nan 0.000 0.463 213 H N 3.178 122.320 119.070 0.120 0.000 2.685 213 H HA 0.202 4.840 4.556 0.136 0.000 0.286 213 H C -0.758 174.635 175.328 0.108 0.000 1.102 213 H CA -0.666 55.451 56.048 0.115 0.000 1.254 213 H CB 0.224 30.049 29.762 0.105 0.000 1.397 213 H HN 0.293 nan 8.280 nan 0.000 0.473 214 I N 4.679 125.342 120.570 0.154 0.000 2.354 214 I HA 0.244 4.495 4.170 0.136 0.000 0.292 214 I C -0.003 176.241 176.117 0.210 0.000 0.989 214 I CA -0.534 60.865 61.300 0.166 0.000 1.188 214 I CB 1.424 39.469 38.000 0.074 0.000 1.342 214 I HN 0.700 nan 8.210 nan 0.000 0.457 215 E N 4.807 125.126 120.200 0.198 0.000 2.238 215 E HA 0.609 5.041 4.350 0.136 0.000 0.267 215 E C -1.259 175.419 176.600 0.130 0.000 0.887 215 E CA -0.803 55.698 56.400 0.169 0.000 0.769 215 E CB 3.300 33.089 29.700 0.148 0.000 1.187 215 E HN 0.232 nan 8.360 nan 0.000 0.416 216 V N 2.469 122.458 119.914 0.126 0.000 2.459 216 V HA 0.166 4.368 4.120 0.136 0.000 0.295 216 V C -0.195 175.932 176.094 0.054 0.000 1.029 216 V CA -0.831 61.515 62.300 0.076 0.000 0.874 216 V CB 1.611 33.480 31.823 0.077 0.000 0.985 216 V HN 0.604 nan 8.190 nan 0.000 0.438 217 Q N 4.089 123.932 119.800 0.071 0.000 2.314 217 Q HA 0.460 4.881 4.340 0.136 0.000 0.258 217 Q C -1.025 175.019 176.000 0.074 0.000 0.954 217 Q CA 0.198 56.045 55.803 0.074 0.000 0.890 217 Q CB 0.840 29.643 28.738 0.109 0.000 1.210 217 Q HN 0.566 nan 8.270 nan 0.000 0.410 218 I N 4.671 125.266 120.570 0.042 0.000 2.730 218 I HA 0.454 4.706 4.170 0.136 0.000 0.298 218 I C -0.903 175.264 176.117 0.083 0.000 1.089 218 I CA -0.737 60.590 61.300 0.046 0.000 1.041 218 I CB 1.794 39.776 38.000 -0.029 0.000 1.235 218 I HN 0.668 nan 8.210 nan 0.000 0.423 219 L N 3.647 124.917 121.223 0.079 0.000 2.438 219 L HA 0.696 5.117 4.340 0.136 0.000 0.270 219 L C -0.078 176.819 176.870 0.045 0.000 0.972 219 L CA -0.428 54.452 54.840 0.068 0.000 0.831 219 L CB 2.348 44.421 42.059 0.024 0.000 1.273 219 L HN 0.726 nan 8.230 nan 0.000 0.405 220 G N 0.811 109.632 108.800 0.035 0.000 2.482 220 G HA2 0.626 4.667 3.960 0.136 0.000 0.317 220 G HA3 0.626 4.667 3.960 0.136 0.000 0.317 220 G C -1.434 173.398 174.900 -0.114 0.000 1.241 220 G CA -0.348 44.739 45.100 -0.022 0.000 0.967 220 G HN 0.593 nan 8.290 nan 0.000 0.482 221 D N -1.008 119.335 120.400 -0.095 0.000 2.569 221 D HA 0.257 4.979 4.640 0.136 0.000 0.266 221 D C 0.277 176.507 176.300 -0.116 0.000 1.164 221 D CA -0.945 52.993 54.000 -0.103 0.000 1.071 221 D CB 0.840 41.631 40.800 -0.015 0.000 1.183 221 D HN 0.338 nan 8.370 nan 0.000 0.613 222 Y N -0.947 119.356 120.300 0.005 0.000 2.561 222 Y HA 0.089 4.721 4.550 0.136 0.000 0.291 222 Y C 1.446 177.360 175.900 0.023 0.000 1.141 222 Y CA 0.580 58.690 58.100 0.016 0.000 1.303 222 Y CB 0.093 38.560 38.460 0.012 0.000 1.015 222 Y HN 0.418 nan 8.280 nan 0.000 0.547 223 E N -0.706 119.582 120.200 0.146 0.000 2.465 223 E HA 0.144 4.576 4.350 0.136 0.000 0.191 223 E C 1.468 178.112 176.600 0.072 0.000 1.053 223 E CA 0.435 56.895 56.400 0.099 0.000 0.869 223 E CB 0.055 29.805 29.700 0.083 0.000 0.977 223 E HN 0.501 nan 8.360 nan 0.000 0.483 224 G N 1.548 110.383 108.800 0.059 0.000 2.176 224 G HA2 -0.245 3.796 3.960 0.136 0.000 0.253 224 G HA3 -0.245 3.796 3.960 0.136 0.000 0.253 224 G C 0.012 174.943 174.900 0.051 0.000 0.979 224 G CA -0.255 44.877 45.100 0.053 0.000 0.641 224 G HN 0.202 nan 8.290 nan 0.000 0.530 225 N N 0.572 119.300 118.700 0.047 0.000 2.518 225 N HA 0.516 5.337 4.740 0.136 0.000 0.266 225 N C 0.151 175.683 175.510 0.036 0.000 1.196 225 N CA 0.318 53.404 53.050 0.061 0.000 0.947 225 N CB 1.012 39.539 38.487 0.068 0.000 1.098 225 N HN 0.212 nan 8.380 nan 0.000 0.450 226 I N 1.438 122.040 120.570 0.055 0.000 2.647 226 I HA 0.379 4.631 4.170 0.136 0.000 0.295 226 I C -0.140 175.996 176.117 0.031 0.000 1.078 226 I CA -0.915 60.410 61.300 0.041 0.000 1.048 226 I CB 1.789 39.820 38.000 0.052 0.000 1.239 226 I HN 0.181 nan 8.210 nan 0.000 0.421 227 V N 2.283 122.202 119.914 0.009 0.000 3.049 227 V HA 0.599 4.801 4.120 0.136 0.000 0.309 227 V C -0.545 175.539 176.094 -0.017 0.000 1.148 227 V CA -0.753 61.521 62.300 -0.043 0.000 0.990 227 V CB 2.035 33.840 31.823 -0.030 0.000 1.039 227 V HN 0.875 nan 8.190 nan 0.000 0.430 228 H N 2.882 121.930 119.070 -0.036 0.000 2.479 228 H HA 0.689 5.327 4.556 0.136 0.000 0.335 228 H C -1.267 174.037 175.328 -0.041 0.000 1.142 228 H CA -1.050 54.964 56.048 -0.058 0.000 1.234 228 H CB 2.185 31.871 29.762 -0.126 0.000 1.503 228 H HN 0.495 nan 8.280 nan 0.000 0.510 229 L N 3.934 125.304 121.223 0.244 0.000 3.073 229 L HA 0.147 4.568 4.340 0.136 0.000 0.242 229 L C -0.809 176.298 176.870 0.395 0.000 1.317 229 L CA -0.016 54.995 54.840 0.286 0.000 1.081 229 L CB -2.221 39.953 42.059 0.192 0.000 1.456 229 L HN 0.666 nan 8.230 nan 0.000 0.525 230 Y N -0.550 119.926 120.300 0.292 0.000 2.855 230 Y HA -0.319 4.313 4.550 0.136 0.000 0.414 230 Y C 1.052 176.933 175.900 -0.032 0.000 1.503 230 Y CA 0.891 58.994 58.100 0.005 0.000 1.572 230 Y CB -0.403 38.075 38.460 0.030 0.000 1.659 230 Y HN 0.477 nan 8.280 nan 0.000 0.429 231 E N 2.148 122.431 120.200 0.138 0.000 2.232 231 E HA 0.661 5.093 4.350 0.136 0.000 0.264 231 E C -1.233 175.422 176.600 0.091 0.000 0.973 231 E CA -1.031 55.410 56.400 0.068 0.000 0.849 231 E CB 1.791 31.496 29.700 0.008 0.000 1.198 231 E HN 0.573 nan 8.360 nan 0.000 0.407 232 R N 0.810 121.367 120.500 0.096 0.000 2.599 232 R HA 0.295 4.717 4.340 0.136 0.000 0.295 232 R C -0.807 175.565 176.300 0.120 0.000 0.963 232 R CA -0.849 55.314 56.100 0.105 0.000 0.883 232 R CB 1.381 31.745 30.300 0.107 0.000 1.171 232 R HN 0.524 nan 8.270 nan 0.000 0.450 233 D N 2.072 122.548 120.400 0.127 0.000 2.313 233 D HA 0.131 4.852 4.640 0.136 0.000 0.239 233 D C -0.370 176.044 176.300 0.190 0.000 1.142 233 D CA -0.372 53.720 54.000 0.153 0.000 0.847 233 D CB 1.034 41.907 40.800 0.121 0.000 1.082 233 D HN 0.537 nan 8.370 nan 0.000 0.480 234 C N 3.137 122.547 119.300 0.184 0.000 2.557 234 C HA 0.216 4.757 4.460 0.136 0.000 0.281 234 C C 1.959 177.010 174.990 0.102 0.000 1.490 234 C CA -0.482 58.586 59.018 0.084 0.000 1.771 234 C CB -1.256 26.424 27.740 -0.099 0.000 2.887 234 C HN 0.544 nan 8.230 nan 0.000 0.527 235 S N 0.592 116.448 115.700 0.260 0.000 2.406 235 S HA -0.047 4.505 4.470 0.136 0.000 0.228 235 S C 1.011 175.754 174.600 0.239 0.000 1.020 235 S CA 0.746 59.127 58.200 0.302 0.000 0.965 235 S CB -0.019 63.445 63.200 0.439 0.000 0.798 235 S HN 0.544 nan 8.310 nan 0.000 0.488 236 V N 3.483 123.518 119.914 0.201 0.000 2.400 236 V HA 0.122 4.324 4.120 0.136 0.000 0.263 236 V C -0.029 176.063 176.094 -0.003 0.000 1.026 236 V CA 0.441 62.795 62.300 0.089 0.000 1.077 236 V CB -0.673 31.146 31.823 -0.007 0.000 1.054 236 V HN 0.395 nan 8.190 nan 0.000 0.477 237 Q N 4.070 123.858 119.800 -0.019 0.000 2.389 237 Q HA 0.572 4.994 4.340 0.136 0.000 0.277 237 Q C -0.576 175.380 176.000 -0.074 0.000 1.082 237 Q CA -0.857 54.916 55.803 -0.049 0.000 0.810 237 Q CB 3.099 31.820 28.738 -0.029 0.000 1.374 237 Q HN 0.651 nan 8.270 nan 0.000 0.422 238 R N 1.729 122.188 120.500 -0.068 0.000 2.310 238 R HA 0.338 4.760 4.340 0.136 0.000 0.324 238 R C -0.540 175.679 176.300 -0.136 0.000 0.955 238 R CA -0.215 55.846 56.100 -0.064 0.000 0.830 238 R CB 0.558 30.840 30.300 -0.029 0.000 1.154 238 R HN 0.703 nan 8.270 nan 0.000 0.458 239 R N 4.008 124.389 120.500 -0.199 0.000 3.405 239 R HA -0.224 4.198 4.340 0.136 0.000 0.258 239 R C -0.514 175.694 176.300 -0.154 0.000 1.030 239 R CA 1.106 57.062 56.100 -0.240 0.000 0.691 239 R CB -1.675 28.555 30.300 -0.116 0.000 1.093 239 R HN 0.965 nan 8.270 nan 0.000 0.448 240 H N -3.698 115.355 119.070 -0.028 0.000 3.642 240 H HA -0.142 4.495 4.556 0.135 0.000 0.185 240 H C -0.166 175.130 175.328 -0.054 0.000 0.992 240 H CA 1.593 57.626 56.048 -0.026 0.000 1.216 240 H CB -0.716 29.035 29.762 -0.018 0.000 1.055 240 H HN 0.379 nan 8.280 nan 0.000 0.351 241 Q N 1.838 121.637 119.800 -0.002 0.000 2.257 241 Q HA 0.394 4.816 4.340 0.136 0.000 0.255 241 Q C 0.603 176.565 176.000 -0.064 0.000 0.920 241 Q CA -0.407 55.372 55.803 -0.040 0.000 0.927 241 Q CB 1.544 30.243 28.738 -0.064 0.000 1.229 241 Q HN 0.252 nan 8.270 nan 0.000 0.433 242 K N 0.933 121.285 120.400 -0.080 0.000 2.489 242 K HA 0.109 4.511 4.320 0.136 0.000 0.278 242 K C 0.373 176.934 176.600 -0.065 0.000 1.000 242 K CA -0.028 56.208 56.287 -0.086 0.000 1.012 242 K CB 0.745 33.182 32.500 -0.105 0.000 0.903 242 K HN 0.314 nan 8.250 nan 0.000 0.485 243 V N 2.136 122.013 119.914 -0.061 0.000 3.029 243 V HA 0.030 4.231 4.120 0.136 0.000 0.230 243 V C -0.251 175.796 176.094 -0.079 0.000 1.254 243 V CA 0.161 62.422 62.300 -0.064 0.000 1.276 243 V CB 1.326 33.100 31.823 -0.081 0.000 1.080 243 V HN 0.459 nan 8.190 nan 0.000 0.495 244 V N 1.692 121.559 119.914 -0.079 0.000 2.525 244 V HA 0.542 4.744 4.120 0.136 0.000 0.299 244 V C -1.229 174.904 176.094 0.065 0.000 1.034 244 V CA -0.656 61.614 62.300 -0.050 0.000 0.863 244 V CB 1.747 33.456 31.823 -0.191 0.000 0.999 244 V HN 0.414 nan 8.190 nan 0.000 0.423 245 E N 3.104 123.360 120.200 0.093 0.000 2.191 245 E HA 0.719 5.151 4.350 0.136 0.000 0.278 245 E C -0.823 175.908 176.600 0.219 0.000 0.972 245 E CA -0.455 56.031 56.400 0.143 0.000 0.804 245 E CB 2.231 31.983 29.700 0.087 0.000 1.110 245 E HN 0.427 nan 8.360 nan 0.000 0.394 246 V N 1.139 121.207 119.914 0.258 0.000 2.680 246 V HA 0.873 5.075 4.120 0.136 0.000 0.309 246 V C -0.682 175.530 176.094 0.196 0.000 1.052 246 V CA -0.927 61.549 62.300 0.294 0.000 0.908 246 V CB 1.817 33.857 31.823 0.362 0.000 1.001 246 V HN 0.766 nan 8.190 nan 0.000 0.431 247 A N 6.065 128.999 122.820 0.189 0.000 2.408 247 A HA 0.939 5.340 4.320 0.136 0.000 0.295 247 A C -2.964 174.615 177.584 -0.010 0.000 1.040 247 A CA -1.519 50.575 52.037 0.094 0.000 0.707 247 A CB 2.123 21.181 19.000 0.095 0.000 1.235 247 A HN 0.560 nan 8.150 nan 0.000 0.418 248 P HA 0.209 nan 4.420 nan 0.000 0.297 248 P C 0.303 177.596 177.300 -0.012 0.000 1.303 248 P CA -0.311 62.735 63.100 -0.090 0.000 0.753 248 P CB 0.662 32.251 31.700 -0.184 0.000 1.281 249 S N -0.877 114.808 115.700 -0.025 0.000 2.488 249 S HA 0.101 4.653 4.470 0.136 0.000 0.278 249 S C 1.461 175.996 174.600 -0.109 0.000 1.259 249 S CA -0.657 57.502 58.200 -0.067 0.000 1.061 249 S CB -0.631 62.522 63.200 -0.077 0.000 0.910 249 S HN 0.155 nan 8.310 nan 0.000 0.491 250 V N 5.325 125.099 119.914 -0.234 0.000 2.220 250 V HA -0.098 4.103 4.120 0.136 0.000 0.246 250 V C 1.895 177.860 176.094 -0.216 0.000 1.049 250 V CA 2.094 64.231 62.300 -0.271 0.000 1.003 250 V CB -0.679 30.699 31.823 -0.742 0.000 0.634 250 V HN 0.886 nan 8.190 nan 0.000 0.444 251 S N 0.466 115.991 115.700 -0.291 0.000 2.602 251 S HA 0.349 4.900 4.470 0.136 0.000 0.246 251 S C -0.068 174.433 174.600 -0.165 0.000 1.009 251 S CA -0.249 57.824 58.200 -0.213 0.000 1.052 251 S CB -0.129 62.927 63.200 -0.240 0.000 0.778 251 S HN 0.260 nan 8.310 nan 0.000 0.455 252 L N 2.373 123.510 121.223 -0.142 0.000 2.305 252 L HA 0.411 4.833 4.340 0.136 0.000 0.281 252 L C 0.494 177.313 176.870 -0.085 0.000 1.085 252 L CA 0.048 54.822 54.840 -0.111 0.000 0.813 252 L CB 1.152 43.148 42.059 -0.105 0.000 1.157 252 L HN 0.106 nan 8.230 nan 0.000 0.436 253 S N 2.665 118.319 115.700 -0.076 0.000 2.552 253 S HA -0.059 4.493 4.470 0.136 0.000 0.289 253 S C 1.046 175.609 174.600 -0.061 0.000 1.304 253 S CA 0.013 58.177 58.200 -0.060 0.000 1.063 253 S CB 0.166 63.335 63.200 -0.053 0.000 0.848 253 S HN 0.860 nan 8.310 nan 0.000 0.499 254 D N 2.202 122.576 120.400 -0.043 0.000 2.183 254 D HA -0.099 4.623 4.640 0.136 0.000 0.203 254 D C 1.608 177.887 176.300 -0.035 0.000 0.969 254 D CA 0.741 54.723 54.000 -0.029 0.000 0.842 254 D CB 0.036 40.829 40.800 -0.012 0.000 0.957 254 D HN 0.746 nan 8.370 nan 0.000 0.484 255 E N 0.786 120.962 120.200 -0.039 0.000 2.152 255 E HA -0.103 4.329 4.350 0.136 0.000 0.192 255 E C 2.367 178.920 176.600 -0.079 0.000 0.983 255 E CA 0.124 56.497 56.400 -0.045 0.000 0.818 255 E CB -0.251 29.430 29.700 -0.031 0.000 0.758 255 E HN 0.359 nan 8.360 nan 0.000 0.467 256 L N 0.660 121.829 121.223 -0.090 0.000 2.072 256 L HA -0.109 4.312 4.340 0.136 0.000 0.205 256 L C 2.939 179.676 176.870 -0.222 0.000 1.079 256 L CA 1.108 55.864 54.840 -0.140 0.000 0.752 256 L CB -0.261 41.734 42.059 -0.107 0.000 0.906 256 L HN 0.091 nan 8.230 nan 0.000 0.436 257 R N -0.602 119.800 120.500 -0.162 0.000 2.096 257 R HA -0.237 4.184 4.340 0.136 0.000 0.240 257 R C 2.273 178.434 176.300 -0.231 0.000 1.139 257 R CA 1.715 57.712 56.100 -0.171 0.000 0.952 257 R CB -0.181 30.082 30.300 -0.061 0.000 0.854 257 R HN 0.402 nan 8.270 nan 0.000 0.436 258 Q N 0.577 120.277 119.800 -0.167 0.000 1.993 258 Q HA -0.163 4.259 4.340 0.136 0.000 0.202 258 Q C 2.242 178.097 176.000 -0.241 0.000 0.984 258 Q CA 1.929 57.632 55.803 -0.166 0.000 0.837 258 Q CB -0.255 28.436 28.738 -0.078 0.000 0.902 258 Q HN 0.443 nan 8.270 nan 0.000 0.423 259 R N 0.056 120.409 120.500 -0.245 0.000 2.103 259 R HA -0.152 4.270 4.340 0.136 0.000 0.242 259 R C 2.435 178.385 176.300 -0.584 0.000 1.142 259 R CA 1.506 57.437 56.100 -0.282 0.000 0.960 259 R CB -0.537 29.648 30.300 -0.191 0.000 0.858 259 R HN 0.271 nan 8.270 nan 0.000 0.439 260 I N 0.065 120.110 120.570 -0.876 0.000 2.113 260 I HA -0.359 3.892 4.170 0.136 0.000 0.238 260 I C 2.501 178.161 176.117 -0.762 0.000 1.070 260 I CA 1.227 61.770 61.300 -1.262 0.000 1.332 260 I CB -0.407 36.973 38.000 -1.033 0.000 1.044 260 I HN 0.269 nan 8.210 nan 0.000 0.402 261 C N 0.629 119.597 119.300 -0.553 0.000 2.413 261 C HA -0.174 4.368 4.460 0.136 0.000 0.276 261 C C 2.706 177.552 174.990 -0.240 0.000 1.248 261 C CA 0.998 59.714 59.018 -0.503 0.000 1.742 261 C CB -1.127 26.003 27.740 -1.016 0.000 2.017 261 C HN 0.492 nan 8.230 nan 0.000 0.481 262 E N 0.708 120.800 120.200 -0.179 0.000 2.077 262 E HA -0.160 4.272 4.350 0.136 0.000 0.193 262 E C 2.358 178.959 176.600 0.003 0.000 0.989 262 E CA 1.252 57.632 56.400 -0.032 0.000 0.800 262 E CB -0.263 29.418 29.700 -0.032 0.000 0.746 262 E HN 0.660 nan 8.360 nan 0.000 0.452 263 A N 1.386 124.180 122.820 -0.044 0.000 1.917 263 A HA -0.245 4.156 4.320 0.136 0.000 0.219 263 A C 2.371 180.093 177.584 0.230 0.000 1.182 263 A CA 2.020 54.130 52.037 0.121 0.000 0.633 263 A CB -0.753 18.325 19.000 0.129 0.000 0.819 263 A HN 0.328 nan 8.150 nan 0.000 0.448 264 A N -0.375 122.576 122.820 0.218 0.000 1.929 264 A HA 0.087 4.488 4.320 0.136 0.000 0.216 264 A C 2.319 179.972 177.584 0.115 0.000 1.176 264 A CA 1.963 54.152 52.037 0.252 0.000 0.628 264 A CB -1.046 18.096 19.000 0.237 0.000 0.816 264 A HN 1.163 nan 8.150 nan 0.000 0.444 265 V N -1.795 118.178 119.914 0.099 0.000 2.407 265 V HA -0.251 3.950 4.120 0.136 0.000 0.245 265 V C 2.356 178.493 176.094 0.072 0.000 1.041 265 V CA 2.148 64.497 62.300 0.081 0.000 1.040 265 V CB -1.277 30.600 31.823 0.089 0.000 0.671 265 V HN 0.645 nan 8.190 nan 0.000 0.455 266 Q N 0.219 120.064 119.800 0.076 0.000 2.135 266 Q HA -0.236 4.185 4.340 0.136 0.000 0.204 266 Q C 2.153 178.194 176.000 0.067 0.000 0.981 266 Q CA 2.468 58.312 55.803 0.068 0.000 0.856 266 Q CB -0.280 28.499 28.738 0.069 0.000 0.902 266 Q HN 0.730 nan 8.270 nan 0.000 0.425 267 L N -0.417 120.849 121.223 0.072 0.000 2.072 267 L HA -0.082 4.339 4.340 0.136 0.000 0.205 267 L C 2.067 178.984 176.870 0.079 0.000 1.079 267 L CA 1.403 56.275 54.840 0.054 0.000 0.752 267 L CB -0.258 41.806 42.059 0.009 0.000 0.906 267 L HN 0.252 nan 8.230 nan 0.000 0.436 268 M N -0.488 119.145 119.600 0.056 0.000 2.200 268 M HA -0.101 4.460 4.480 0.136 0.000 0.265 268 M C 2.455 178.828 176.300 0.122 0.000 1.066 268 M CA 1.432 56.775 55.300 0.072 0.000 1.127 268 M CB -1.199 31.398 32.600 -0.005 0.000 1.379 268 M HN 0.360 nan 8.290 nan 0.000 0.420 269 R N 0.436 120.991 120.500 0.093 0.000 2.096 269 R HA -0.123 4.299 4.340 0.136 0.000 0.235 269 R C 2.294 178.651 176.300 0.095 0.000 1.127 269 R CA 1.918 58.072 56.100 0.089 0.000 0.968 269 R CB -0.167 30.174 30.300 0.068 0.000 0.861 269 R HN 0.407 nan 8.270 nan 0.000 0.440 270 S N -0.776 114.979 115.700 0.091 0.000 2.474 270 S HA -0.030 4.521 4.470 0.136 0.000 0.235 270 S C 1.358 176.022 174.600 0.107 0.000 0.997 270 S CA 1.066 59.315 58.200 0.082 0.000 0.949 270 S CB 0.400 63.638 63.200 0.063 0.000 0.766 270 S HN 0.189 nan 8.310 nan 0.000 0.517 271 V N 0.283 120.295 119.914 0.162 0.000 3.477 271 V HA 0.461 4.663 4.120 0.136 0.000 0.297 271 V C 1.368 177.654 176.094 0.321 0.000 1.433 271 V CA -0.002 62.438 62.300 0.232 0.000 1.052 271 V CB -0.495 31.514 31.823 0.310 0.000 0.895 271 V HN 0.618 nan 8.190 nan 0.000 0.438 272 G N 0.661 109.590 108.800 0.216 0.000 2.338 272 G HA2 -0.350 3.692 3.960 0.136 0.000 0.296 272 G HA3 -0.350 3.692 3.960 0.136 0.000 0.296 272 G C -0.101 174.909 174.900 0.183 0.000 1.040 272 G CA 0.297 45.510 45.100 0.189 0.000 1.004 272 G HN 0.567 nan 8.290 nan 0.000 0.509 273 Y N -0.389 119.863 120.300 -0.080 0.000 2.717 273 Y HA 0.333 4.965 4.550 0.137 0.000 0.330 273 Y C 0.683 176.453 175.900 -0.216 0.000 1.217 273 Y CA 0.605 58.472 58.100 -0.388 0.000 1.506 273 Y CB 0.943 39.248 38.460 -0.258 0.000 1.268 273 Y HN 0.424 nan 8.280 nan 0.000 0.561 274 V N 7.692 127.162 119.914 -0.740 0.000 2.513 274 V HA 0.486 4.688 4.120 0.136 0.000 0.299 274 V C -0.217 175.485 176.094 -0.653 0.000 1.035 274 V CA -0.173 61.788 62.300 -0.566 0.000 0.889 274 V CB 1.008 32.459 31.823 -0.620 0.000 0.988 274 V HN 1.194 nan 8.190 nan 0.000 0.440 275 N N 3.156 121.639 118.700 -0.362 0.000 5.134 275 N HA -0.112 4.709 4.740 0.136 0.000 0.321 275 N C -0.396 175.112 175.510 -0.003 0.000 0.917 275 N CA 0.655 53.589 53.050 -0.194 0.000 1.054 275 N CB -0.838 37.523 38.487 -0.210 0.000 0.979 275 N HN 1.302 nan 8.380 nan 0.000 0.456 276 A N -0.230 122.632 122.820 0.070 0.000 2.301 276 A HA 0.702 5.104 4.320 0.136 0.000 0.298 276 A C 0.474 178.257 177.584 0.332 0.000 1.185 276 A CA 0.680 52.819 52.037 0.170 0.000 0.830 276 A CB 0.566 19.615 19.000 0.081 0.000 1.112 276 A HN 0.956 nan 8.150 nan 0.000 0.508 277 G N 0.236 109.175 108.800 0.232 0.000 2.646 277 G HA2 0.589 4.631 3.960 0.136 0.000 0.291 277 G HA3 0.589 4.631 3.960 0.136 0.000 0.291 277 G C -1.017 173.785 174.900 -0.164 0.000 1.445 277 G CA -0.366 44.711 45.100 -0.038 0.000 0.814 277 G HN 0.719 nan 8.290 nan 0.000 0.495 278 T N -0.093 114.345 114.554 -0.192 0.000 2.887 278 T HA 0.628 5.060 4.350 0.136 0.000 0.288 278 T C -0.605 173.966 174.700 -0.215 0.000 1.021 278 T CA -0.405 61.614 62.100 -0.136 0.000 1.000 278 T CB 1.923 70.762 68.868 -0.049 0.000 1.034 278 T HN 0.461 nan 8.240 nan 0.000 0.467 279 V N 2.999 122.819 119.914 -0.157 0.000 2.448 279 V HA 0.401 4.602 4.120 0.136 0.000 0.295 279 V C -0.097 175.834 176.094 -0.271 0.000 1.025 279 V CA -0.824 61.338 62.300 -0.231 0.000 0.859 279 V CB 1.605 33.334 31.823 -0.157 0.000 0.988 279 V HN 0.840 nan 8.190 nan 0.000 0.431 280 E N 4.021 123.957 120.200 -0.439 0.000 2.191 280 E HA 0.640 5.072 4.350 0.136 0.000 0.278 280 E C -1.517 174.688 176.600 -0.659 0.000 0.972 280 E CA -0.316 55.855 56.400 -0.383 0.000 0.804 280 E CB 1.921 31.461 29.700 -0.266 0.000 1.110 280 E HN 0.509 nan 8.360 nan 0.000 0.394 281 F N 1.254 121.098 119.950 -0.177 0.000 2.577 281 F HA 0.427 5.034 4.527 0.135 0.000 0.318 281 F C -0.234 175.473 175.800 -0.155 0.000 1.065 281 F CA -0.969 56.982 58.000 -0.082 0.000 0.929 281 F CB 1.160 40.209 39.000 0.082 0.000 1.237 281 F HN 0.140 nan 8.300 nan 0.000 0.468 282 L N 2.667 123.996 121.223 0.177 0.000 2.322 282 L HA 0.754 5.175 4.340 0.136 0.000 0.279 282 L C -0.883 176.169 176.870 0.302 0.000 1.036 282 L CA -0.996 53.935 54.840 0.151 0.000 0.807 282 L CB 1.719 43.841 42.059 0.104 0.000 1.226 282 L HN 0.307 nan 8.230 nan 0.000 0.433 283 V N 1.637 121.683 119.914 0.219 0.000 2.656 283 V HA 0.516 4.718 4.120 0.136 0.000 0.307 283 V C -0.458 175.743 176.094 0.178 0.000 1.051 283 V CA -0.427 61.998 62.300 0.209 0.000 0.893 283 V CB 2.068 33.960 31.823 0.115 0.000 0.999 283 V HN 0.772 nan 8.190 nan 0.000 0.426 284 S N 2.791 118.605 115.700 0.191 0.000 2.720 284 S HA 0.649 5.201 4.470 0.136 0.000 0.278 284 S C 0.447 175.114 174.600 0.112 0.000 1.172 284 S CA 0.712 59.001 58.200 0.148 0.000 1.019 284 S CB 0.945 64.252 63.200 0.179 0.000 1.049 284 S HN 1.950 nan 8.310 nan 0.000 0.483 285 G N 4.975 113.817 108.800 0.070 0.000 2.677 285 G HA2 -0.300 3.742 3.960 0.136 0.000 0.321 285 G HA3 -0.300 3.742 3.960 0.136 0.000 0.321 285 G C 0.311 175.234 174.900 0.038 0.000 1.181 285 G CA 0.966 46.094 45.100 0.047 0.000 0.965 285 G HN 0.686 nan 8.290 nan 0.000 0.548 286 D N 1.620 122.045 120.400 0.041 0.000 2.449 286 D HA 0.250 4.972 4.640 0.136 0.000 0.210 286 D C 0.695 177.028 176.300 0.054 0.000 1.094 286 D CA 0.380 54.401 54.000 0.035 0.000 0.846 286 D CB 0.634 41.446 40.800 0.019 0.000 1.003 286 D HN 0.496 nan 8.370 nan 0.000 0.504 287 E N 0.478 120.694 120.200 0.027 0.000 2.283 287 E HA 0.439 4.871 4.350 0.136 0.000 0.271 287 E C -0.448 176.112 176.600 -0.066 0.000 1.031 287 E CA -0.464 55.867 56.400 -0.114 0.000 0.868 287 E CB 0.908 30.496 29.700 -0.187 0.000 1.094 287 E HN 0.037 nan 8.360 nan 0.000 0.401 288 F N -0.438 119.244 119.950 -0.446 0.000 2.599 288 F HA 0.680 5.289 4.527 0.138 0.000 0.311 288 F C -1.418 174.113 175.800 -0.447 0.000 1.076 288 F CA -1.218 56.601 58.000 -0.300 0.000 0.937 288 F CB 1.118 39.968 39.000 -0.249 0.000 1.282 288 F HN 0.254 nan 8.300 nan 0.000 0.460 289 Y N 2.540 122.990 120.300 0.249 0.000 2.406 289 Y HA 0.422 5.055 4.550 0.137 0.000 0.340 289 Y C -0.576 175.558 175.900 0.391 0.000 0.975 289 Y CA -1.480 56.741 58.100 0.201 0.000 1.056 289 Y CB 1.638 40.144 38.460 0.077 0.000 1.210 289 Y HN 0.789 nan 8.280 nan 0.000 0.448 290 F N 5.470 125.642 119.950 0.370 0.000 2.518 290 F HA 0.303 4.911 4.527 0.135 0.000 0.359 290 F C 0.737 176.520 175.800 -0.029 0.000 1.118 290 F CA -0.001 58.003 58.000 0.007 0.000 1.287 290 F CB 0.576 39.553 39.000 -0.039 0.000 1.132 290 F HN 0.555 nan 8.300 nan 0.000 0.587 291 I N 0.088 119.903 120.570 -1.258 0.000 4.774 291 I HA 0.462 4.714 4.170 0.136 0.000 0.330 291 I C -0.585 174.873 176.117 -1.097 0.000 1.287 291 I CA -0.215 60.532 61.300 -0.921 0.000 1.311 291 I CB 0.465 38.205 38.000 -0.432 0.000 1.315 291 I HN 0.595 nan 8.210 nan 0.000 0.459 292 E N 0.876 120.214 120.200 -1.437 0.000 2.388 292 E HA 0.537 4.969 4.350 0.136 0.000 0.281 292 E C -1.940 174.397 176.600 -0.439 0.000 1.046 292 E CA -0.587 55.424 56.400 -0.649 0.000 0.825 292 E CB 3.069 32.571 29.700 -0.330 0.000 1.243 292 E HN -0.032 nan 8.360 nan 0.000 0.438 293 V N 3.197 122.998 119.914 -0.188 0.000 2.555 293 V HA 0.436 4.638 4.120 0.136 0.000 0.302 293 V C -0.627 175.331 176.094 -0.226 0.000 1.038 293 V CA -0.919 61.172 62.300 -0.347 0.000 0.887 293 V CB 1.887 33.136 31.823 -0.956 0.000 0.991 293 V HN 0.592 nan 8.190 nan 0.000 0.434 294 N N 6.218 124.802 118.700 -0.193 0.000 2.485 294 N HA 0.276 5.097 4.740 0.136 0.000 0.243 294 N C -2.436 173.049 175.510 -0.041 0.000 0.987 294 N CA -1.279 51.728 53.050 -0.071 0.000 0.940 294 N CB 1.857 40.322 38.487 -0.037 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.509 295 P HA 0.033 nan 4.420 nan 0.000 0.237 295 P C -0.395 177.074 177.300 0.283 0.000 1.723 295 P CA 0.299 63.558 63.100 0.265 0.000 0.882 295 P CB -0.183 31.741 31.700 0.374 0.000 1.810 296 R N -1.542 119.075 120.500 0.195 0.000 2.789 296 R HA 0.458 4.880 4.340 0.136 0.000 0.279 296 R C -1.039 175.332 176.300 0.118 0.000 1.010 296 R CA -1.059 55.135 56.100 0.156 0.000 0.855 296 R CB 0.172 30.571 30.300 0.165 0.000 1.312 296 R HN -0.081 nan 8.270 nan 0.000 0.479 297 I N 0.278 120.914 120.570 0.111 0.000 3.079 297 I HA 0.184 4.436 4.170 0.136 0.000 0.295 297 I C -0.588 175.607 176.117 0.131 0.000 1.094 297 I CA -0.399 60.953 61.300 0.086 0.000 1.295 297 I CB 1.237 39.248 38.000 0.019 0.000 1.443 297 I HN 0.597 nan 8.210 nan 0.000 0.607 298 Q N 2.491 122.357 119.800 0.110 0.000 2.433 298 Q HA 0.276 4.698 4.340 0.136 0.000 0.279 298 Q C 0.678 176.722 176.000 0.073 0.000 1.105 298 Q CA -0.876 54.947 55.803 0.033 0.000 0.815 298 Q CB 2.303 31.046 28.738 0.008 0.000 1.403 298 Q HN 0.550 nan 8.270 nan 0.000 0.435 299 V N 0.804 120.539 119.914 -0.298 0.000 2.380 299 V HA -0.269 3.933 4.120 0.136 0.000 0.251 299 V C 1.624 177.740 176.094 0.036 0.000 1.063 299 V CA 2.288 64.459 62.300 -0.216 0.000 1.055 299 V CB -0.645 30.928 31.823 -0.417 0.000 0.657 299 V HN 0.848 nan 8.190 nan 0.000 0.455 300 E N 1.243 121.448 120.200 0.010 0.000 2.368 300 E HA -0.108 4.324 4.350 0.136 0.000 0.188 300 E C 1.605 178.232 176.600 0.046 0.000 1.061 300 E CA 0.126 56.532 56.400 0.009 0.000 0.933 300 E CB -0.711 28.995 29.700 0.009 0.000 1.091 300 E HN 0.897 nan 8.360 nan 0.000 0.458 301 H N 0.571 119.668 119.070 0.044 0.000 2.489 301 H HA -0.029 4.608 4.556 0.136 0.000 0.293 301 H C 0.845 176.215 175.328 0.070 0.000 1.066 301 H CA 1.476 57.563 56.048 0.064 0.000 1.305 301 H CB -0.656 29.152 29.762 0.078 0.000 1.386 301 H HN 0.026 nan 8.280 nan 0.000 0.551 302 T N 2.958 117.240 114.554 -0.454 0.000 2.759 302 T HA -0.095 4.336 4.350 0.136 0.000 0.269 302 T C 2.280 176.934 174.700 -0.077 0.000 1.042 302 T CA 1.828 63.716 62.100 -0.353 0.000 1.140 302 T CB -0.308 68.387 68.868 -0.288 0.000 0.864 302 T HN 0.673 nan 8.240 nan 0.000 0.455 303 I N -0.361 120.205 120.570 -0.007 0.000 2.876 303 I HA 0.009 4.261 4.170 0.136 0.000 0.264 303 I C 2.152 178.325 176.117 0.094 0.000 1.204 303 I CA 0.836 62.180 61.300 0.072 0.000 1.485 303 I CB -0.970 37.092 38.000 0.102 0.000 1.103 303 I HN 0.024 nan 8.210 nan 0.000 0.446 304 T N 1.328 115.935 114.554 0.088 0.000 2.770 304 T HA -0.098 4.333 4.350 0.136 0.000 0.263 304 T C 1.695 176.450 174.700 0.092 0.000 1.039 304 T CA 1.725 63.889 62.100 0.106 0.000 1.142 304 T CB -0.270 68.676 68.868 0.129 0.000 0.868 304 T HN 0.467 nan 8.240 nan 0.000 0.435 305 E N 0.935 121.184 120.200 0.082 0.000 2.130 305 E HA -0.156 4.275 4.350 0.136 0.000 0.196 305 E C 2.144 178.750 176.600 0.010 0.000 0.998 305 E CA 1.224 57.660 56.400 0.059 0.000 0.806 305 E CB -0.287 29.451 29.700 0.063 0.000 0.738 305 E HN 0.511 nan 8.360 nan 0.000 0.459 306 M N 0.175 119.779 119.600 0.007 0.000 2.200 306 M HA -0.069 4.493 4.480 0.136 0.000 0.265 306 M C 2.499 178.772 176.300 -0.045 0.000 1.066 306 M CA 1.185 56.449 55.300 -0.061 0.000 1.127 306 M CB -0.238 32.380 32.600 0.029 0.000 1.379 306 M HN 0.199 nan 8.290 nan 0.000 0.420 307 I N -2.543 118.086 120.570 0.098 0.000 2.876 307 I HA -0.027 4.224 4.170 0.136 0.000 0.264 307 I C 2.133 178.275 176.117 0.042 0.000 1.204 307 I CA 1.253 62.633 61.300 0.134 0.000 1.485 307 I CB -0.710 37.344 38.000 0.090 0.000 1.103 307 I HN 0.208 nan 8.210 nan 0.000 0.446 308 T N -2.365 112.210 114.554 0.036 0.000 3.040 308 T HA 0.350 4.782 4.350 0.136 0.000 0.252 308 T C 1.736 176.448 174.700 0.021 0.000 1.064 308 T CA 0.613 62.740 62.100 0.045 0.000 1.110 308 T CB 0.076 69.001 68.868 0.095 0.000 0.921 308 T HN 0.645 nan 8.240 nan 0.000 0.480 309 G N 1.511 110.305 108.800 -0.010 0.000 2.148 309 G HA2 -0.197 3.844 3.960 0.136 0.000 0.254 309 G HA3 -0.197 3.844 3.960 0.136 0.000 0.254 309 G C -0.024 174.881 174.900 0.008 0.000 0.981 309 G CA 0.186 45.270 45.100 -0.026 0.000 0.670 309 G HN 0.668 nan 8.290 nan 0.000 0.528 310 I N 1.074 121.665 120.570 0.034 0.000 2.336 310 I HA 0.255 4.507 4.170 0.136 0.000 0.292 310 I C -0.142 176.009 176.117 0.057 0.000 0.991 310 I CA -0.781 60.548 61.300 0.048 0.000 1.227 310 I CB 1.385 39.423 38.000 0.064 0.000 1.366 310 I HN -0.017 nan 8.210 nan 0.000 0.466 311 D N 6.878 127.310 120.400 0.053 0.000 2.338 311 D HA 0.167 4.888 4.640 0.136 0.000 0.255 311 D C 0.961 177.308 176.300 0.079 0.000 1.237 311 D CA 0.202 54.242 54.000 0.067 0.000 0.883 311 D CB 1.041 41.872 40.800 0.053 0.000 1.087 311 D HN 0.431 nan 8.370 nan 0.000 0.485 312 I N 3.118 123.755 120.570 0.112 0.000 2.333 312 I HA -0.193 4.059 4.170 0.136 0.000 0.246 312 I C 2.257 178.410 176.117 0.059 0.000 1.106 312 I CA 0.354 61.712 61.300 0.096 0.000 1.411 312 I CB 0.150 38.230 38.000 0.134 0.000 1.082 312 I HN 0.293 nan 8.210 nan 0.000 0.420 313 V N 0.290 120.234 119.914 0.050 0.000 2.453 313 V HA -0.243 3.959 4.120 0.136 0.000 0.247 313 V C 2.382 178.506 176.094 0.049 0.000 1.048 313 V CA 1.529 63.842 62.300 0.022 0.000 1.049 313 V CB -0.616 31.180 31.823 -0.045 0.000 0.672 313 V HN 0.428 nan 8.190 nan 0.000 0.457 314 Q N -0.197 119.632 119.800 0.050 0.000 2.135 314 Q HA -0.189 4.232 4.340 0.136 0.000 0.204 314 Q C 2.496 178.527 176.000 0.052 0.000 0.981 314 Q CA 1.957 57.790 55.803 0.050 0.000 0.856 314 Q CB -0.128 28.638 28.738 0.047 0.000 0.902 314 Q HN 0.623 nan 8.270 nan 0.000 0.425 315 S N 0.376 116.106 115.700 0.049 0.000 2.368 315 S HA -0.172 4.380 4.470 0.136 0.000 0.224 315 S C 1.752 176.375 174.600 0.039 0.000 1.029 315 S CA 0.911 59.135 58.200 0.039 0.000 0.988 315 S CB -0.154 63.065 63.200 0.033 0.000 0.838 315 S HN 0.386 nan 8.310 nan 0.000 0.462 316 Q N 0.527 120.355 119.800 0.048 0.000 2.096 316 Q HA -0.164 4.258 4.340 0.136 0.000 0.208 316 Q C 2.134 178.160 176.000 0.044 0.000 0.993 316 Q CA 1.550 57.377 55.803 0.039 0.000 0.862 316 Q CB -0.465 28.322 28.738 0.081 0.000 0.915 316 Q HN 0.549 nan 8.270 nan 0.000 0.416 317 I N 0.302 120.917 120.570 0.075 0.000 2.202 317 I HA -0.261 3.990 4.170 0.136 0.000 0.242 317 I C 2.231 178.386 176.117 0.064 0.000 1.091 317 I CA 0.946 62.292 61.300 0.077 0.000 1.368 317 I CB -0.281 37.771 38.000 0.087 0.000 1.058 317 I HN 0.205 nan 8.210 nan 0.000 0.410 318 L N 0.481 121.739 121.223 0.059 0.000 2.056 318 L HA -0.183 4.239 4.340 0.136 0.000 0.207 318 L C 2.548 179.460 176.870 0.070 0.000 1.078 318 L CA 1.396 56.270 54.840 0.057 0.000 0.749 318 L CB -0.450 41.639 42.059 0.049 0.000 0.901 318 L HN 0.206 nan 8.230 nan 0.000 0.433 319 I N 0.218 120.827 120.570 0.065 0.000 2.286 319 I HA -0.269 3.982 4.170 0.136 0.000 0.248 319 I C 2.734 178.965 176.117 0.190 0.000 1.115 319 I CA 1.169 62.523 61.300 0.090 0.000 1.392 319 I CB -0.427 37.583 38.000 0.017 0.000 1.065 319 I HN 0.190 nan 8.210 nan 0.000 0.418 320 A N -0.498 122.406 122.820 0.139 0.000 2.067 320 A HA -0.211 4.191 4.320 0.136 0.000 0.219 320 A C 1.770 179.434 177.584 0.133 0.000 1.158 320 A CA 1.631 53.774 52.037 0.177 0.000 0.661 320 A CB -0.329 18.718 19.000 0.078 0.000 0.801 320 A HN 0.327 nan 8.150 nan 0.000 0.452 321 D N -1.662 118.792 120.400 0.090 0.000 2.358 321 D HA 0.316 5.038 4.640 0.136 0.000 0.224 321 D C 1.156 177.468 176.300 0.021 0.000 1.123 321 D CA 0.791 54.815 54.000 0.040 0.000 0.833 321 D CB -0.071 40.752 40.800 0.038 0.000 0.946 321 D HN 0.473 nan 8.370 nan 0.000 0.505 322 G N -0.267 108.563 108.800 0.050 0.000 2.176 322 G HA2 -0.257 3.785 3.960 0.136 0.000 0.232 322 G HA3 -0.257 3.785 3.960 0.136 0.000 0.232 322 G C 0.552 175.498 174.900 0.076 0.000 0.986 322 G CA 0.095 45.206 45.100 0.018 0.000 0.643 322 G HN 0.395 nan 8.290 nan 0.000 0.522 323 C N 1.894 121.246 119.300 0.087 0.000 2.539 323 C HA 0.747 5.288 4.460 0.136 0.000 0.392 323 C C 1.378 176.407 174.990 0.066 0.000 1.269 323 C CA 0.186 59.243 59.018 0.066 0.000 2.250 323 C CB 0.973 28.745 27.740 0.054 0.000 2.584 323 C HN 1.000 nan 8.230 nan 0.000 0.589 324 S N 2.297 118.020 115.700 0.039 0.000 2.646 324 S HA 0.432 4.984 4.470 0.136 0.000 0.276 324 S C 0.832 175.390 174.600 -0.069 0.000 1.222 324 S CA -0.715 57.489 58.200 0.006 0.000 1.014 324 S CB 0.427 63.642 63.200 0.024 0.000 0.991 324 S HN 0.628 nan 8.310 nan 0.000 0.533 325 L N 0.565 121.676 121.223 -0.188 0.000 2.129 325 L HA -0.141 4.281 4.340 0.136 0.000 0.212 325 L C 1.609 178.215 176.870 -0.440 0.000 1.087 325 L CA 1.265 55.879 54.840 -0.377 0.000 0.757 325 L CB -0.712 40.968 42.059 -0.631 0.000 0.896 325 L HN 0.777 nan 8.230 nan 0.000 0.434 326 H N -1.355 117.717 119.070 0.004 0.000 2.672 326 H HA 0.208 4.846 4.556 0.136 0.000 0.277 326 H C 1.224 176.530 175.328 -0.036 0.000 1.074 326 H CA 0.178 56.219 56.048 -0.011 0.000 1.173 326 H CB 0.093 29.844 29.762 -0.019 0.000 1.558 326 H HN 0.281 nan 8.280 nan 0.000 0.539 327 S N 0.377 116.091 115.700 0.025 0.000 2.592 327 S HA -0.082 4.470 4.470 0.136 0.000 0.256 327 S C 1.312 175.921 174.600 0.015 0.000 1.369 327 S CA -0.171 58.024 58.200 -0.009 0.000 0.984 327 S CB 0.951 64.162 63.200 0.019 0.000 0.919 327 S HN 0.298 nan 8.310 nan 0.000 0.576 328 H N 1.625 120.720 119.070 0.043 0.000 2.387 328 H HA -0.044 4.593 4.556 0.136 0.000 0.299 328 H C 2.274 177.622 175.328 0.032 0.000 1.090 328 H CA 2.031 58.102 56.048 0.037 0.000 1.332 328 H CB -0.121 29.660 29.762 0.030 0.000 1.386 328 H HN 0.840 nan 8.280 nan 0.000 0.516 329 E N 0.308 120.604 120.200 0.160 0.000 2.086 329 E HA -0.036 4.396 4.350 0.136 0.000 0.190 329 E C 2.427 179.070 176.600 0.071 0.000 0.975 329 E CA 0.551 57.011 56.400 0.099 0.000 0.813 329 E CB -0.743 29.005 29.700 0.078 0.000 0.768 329 E HN 0.200 nan 8.360 nan 0.000 0.457 330 V N 1.340 121.289 119.914 0.058 0.000 2.244 330 V HA -0.038 4.164 4.120 0.136 0.000 0.244 330 V C 1.941 178.060 176.094 0.042 0.000 1.042 330 V CA 2.024 64.346 62.300 0.036 0.000 1.006 330 V CB -1.282 30.544 31.823 0.003 0.000 0.641 330 V HN 0.558 nan 8.190 nan 0.000 0.446 331 G N 0.107 108.939 108.800 0.054 0.000 2.136 331 G HA2 -0.255 3.787 3.960 0.136 0.000 0.242 331 G HA3 -0.255 3.787 3.960 0.136 0.000 0.242 331 G C 0.035 174.979 174.900 0.074 0.000 0.989 331 G CA 0.211 45.357 45.100 0.077 0.000 0.682 331 G HN 0.491 nan 8.290 nan 0.000 0.522 332 I N 2.853 123.454 120.570 0.052 0.000 2.471 332 I HA 0.225 4.477 4.170 0.136 0.000 0.286 332 I C -0.940 175.307 176.117 0.217 0.000 1.079 332 I CA -1.965 59.377 61.300 0.069 0.000 1.398 332 I CB 0.843 38.830 38.000 -0.022 0.000 1.403 332 I HN -0.010 nan 8.210 nan 0.000 0.530 333 P HA 0.094 nan 4.420 nan 0.000 0.275 333 P C -0.632 176.778 177.300 0.185 0.000 1.266 333 P CA -0.555 62.648 63.100 0.172 0.000 0.793 333 P CB 0.586 32.335 31.700 0.082 0.000 1.074 334 K N 0.432 120.794 120.400 -0.063 0.000 2.286 334 K HA -0.039 4.363 4.320 0.136 0.000 0.256 334 K C 1.458 178.040 176.600 -0.030 0.000 0.999 334 K CA 0.131 56.325 56.287 -0.154 0.000 0.908 334 K CB 0.080 32.465 32.500 -0.192 0.000 0.981 334 K HN 0.379 nan 8.250 nan 0.000 0.500 335 Q N 1.900 121.668 119.800 -0.053 0.000 2.077 335 Q HA -0.233 4.189 4.340 0.136 0.000 0.206 335 Q C 1.666 177.632 176.000 -0.056 0.000 0.989 335 Q CA 2.172 57.916 55.803 -0.099 0.000 0.853 335 Q CB -0.083 28.563 28.738 -0.155 0.000 0.907 335 Q HN 0.640 nan 8.270 nan 0.000 0.418 336 E N -0.517 119.662 120.200 -0.035 0.000 2.401 336 E HA -0.188 4.243 4.350 0.136 0.000 0.199 336 E C 0.237 176.853 176.600 0.026 0.000 1.023 336 E CA 1.407 57.806 56.400 -0.000 0.000 0.859 336 E CB -0.055 29.641 29.700 -0.007 0.000 0.780 336 E HN 0.478 nan 8.360 nan 0.000 0.523 337 D N 0.614 121.028 120.400 0.023 0.000 2.389 337 D HA 0.200 4.922 4.640 0.136 0.000 0.206 337 D C 0.690 177.028 176.300 0.063 0.000 1.055 337 D CA -0.169 53.853 54.000 0.037 0.000 0.856 337 D CB 0.599 41.413 40.800 0.023 0.000 0.957 337 D HN 0.230 nan 8.370 nan 0.000 0.509 338 I N 1.861 122.480 120.570 0.082 0.000 2.556 338 I HA 0.096 4.348 4.170 0.136 0.000 0.284 338 I C 0.528 176.762 176.117 0.194 0.000 1.114 338 I CA 0.368 61.745 61.300 0.129 0.000 1.418 338 I CB 0.490 38.570 38.000 0.133 0.000 1.394 338 I HN -0.368 nan 8.210 nan 0.000 0.552 339 R N 6.235 126.808 120.500 0.122 0.000 2.808 339 R HA 0.661 5.082 4.340 0.136 0.000 0.272 339 R C -0.915 175.334 176.300 -0.086 0.000 0.995 339 R CA -0.962 55.150 56.100 0.020 0.000 0.917 339 R CB 2.531 32.838 30.300 0.011 0.000 1.217 339 R HN 0.584 nan 8.270 nan 0.000 0.471 340 I N -0.816 119.594 120.570 -0.266 0.000 2.412 340 I HA 0.536 4.788 4.170 0.136 0.000 0.296 340 I C -0.966 175.086 176.117 -0.109 0.000 0.987 340 I CA -0.842 60.318 61.300 -0.235 0.000 1.180 340 I CB 1.827 39.556 38.000 -0.451 0.000 1.340 340 I HN 0.318 nan 8.210 nan 0.000 0.455 341 N N 4.663 123.377 118.700 0.023 0.000 2.491 341 N HA 0.562 5.383 4.740 0.136 0.000 0.274 341 N C 0.174 175.878 175.510 0.322 0.000 1.023 341 N CA 0.469 53.610 53.050 0.152 0.000 0.902 341 N CB 1.837 40.453 38.487 0.215 0.000 1.267 341 N HN 1.194 nan 8.380 nan 0.000 0.503 342 G N 1.278 110.122 108.800 0.072 0.000 2.593 342 G HA2 -0.247 3.794 3.960 0.136 0.000 0.237 342 G HA3 -0.247 3.794 3.960 0.136 0.000 0.237 342 G C -1.511 173.206 174.900 -0.304 0.000 1.312 342 G CA -0.373 44.680 45.100 -0.080 0.000 0.896 342 G HN 0.417 nan 8.290 nan 0.000 0.574 343 Y N -0.115 119.981 120.300 -0.339 0.000 2.576 343 Y HA 0.752 5.384 4.550 0.136 0.000 0.346 343 Y C 0.690 176.525 175.900 -0.107 0.000 1.018 343 Y CA 0.001 58.040 58.100 -0.103 0.000 1.050 343 Y CB 2.320 40.801 38.460 0.035 0.000 1.280 343 Y HN 1.429 nan 8.280 nan 0.000 0.474 344 A N 2.350 125.314 122.820 0.241 0.000 2.549 344 A HA 0.897 5.299 4.320 0.136 0.000 0.297 344 A C -1.612 176.120 177.584 0.246 0.000 1.061 344 A CA -0.581 51.601 52.037 0.242 0.000 0.690 344 A CB 1.162 20.340 19.000 0.296 0.000 1.287 344 A HN 0.648 nan 8.150 nan 0.000 0.402 345 I N 0.584 121.279 120.570 0.209 0.000 2.769 345 I HA 0.533 4.784 4.170 0.136 0.000 0.298 345 I C -0.416 175.785 176.117 0.140 0.000 1.128 345 I CA -0.522 60.909 61.300 0.218 0.000 1.031 345 I CB 2.471 40.629 38.000 0.263 0.000 1.235 345 I HN 0.822 nan 8.210 nan 0.000 0.423 346 Q N 3.485 123.353 119.800 0.114 0.000 2.397 346 Q HA 0.736 5.157 4.340 0.136 0.000 0.275 346 Q C -1.412 174.610 176.000 0.036 0.000 1.090 346 Q CA -0.492 55.350 55.803 0.066 0.000 0.809 346 Q CB 2.562 31.327 28.738 0.045 0.000 1.362 346 Q HN 0.843 nan 8.270 nan 0.000 0.431 347 S N 2.040 117.755 115.700 0.024 0.000 2.685 347 S HA 0.794 5.345 4.470 0.136 0.000 0.282 347 S C -1.276 173.328 174.600 0.008 0.000 1.159 347 S CA -1.063 57.135 58.200 -0.004 0.000 0.833 347 S CB 1.758 64.939 63.200 -0.032 0.000 1.151 347 S HN 0.587 nan 8.310 nan 0.000 0.485 348 R N 0.874 121.373 120.500 -0.003 0.000 2.422 348 R HA 0.553 4.974 4.340 0.136 0.000 0.307 348 R C -1.317 174.976 176.300 -0.013 0.000 1.004 348 R CA -0.552 55.550 56.100 0.004 0.000 0.882 348 R CB 1.294 31.600 30.300 0.010 0.000 1.164 348 R HN 0.600 nan 8.270 nan 0.000 0.489 349 V N 3.735 123.617 119.914 -0.052 0.000 2.446 349 V HA 0.216 4.417 4.120 0.136 0.000 0.276 349 V C 0.805 176.867 176.094 -0.055 0.000 1.030 349 V CA 0.189 62.422 62.300 -0.112 0.000 1.033 349 V CB 0.447 32.092 31.823 -0.297 0.000 0.993 349 V HN 0.919 nan 8.190 nan 0.000 0.477 350 T N 0.604 115.140 114.554 -0.030 0.000 2.807 350 T HA 0.406 4.838 4.350 0.136 0.000 0.277 350 T C 0.661 175.352 174.700 -0.015 0.000 1.006 350 T CA 0.061 62.160 62.100 -0.002 0.000 1.006 350 T CB 1.723 70.607 68.868 0.027 0.000 1.274 350 T HN 0.625 nan 8.240 nan 0.000 0.569 351 T N -1.914 112.637 114.554 -0.006 0.000 3.273 351 T HA 0.286 4.717 4.350 0.136 0.000 0.254 351 T C -0.030 174.660 174.700 -0.018 0.000 1.002 351 T CA -0.522 61.565 62.100 -0.022 0.000 0.913 351 T CB -0.775 68.079 68.868 -0.023 0.000 1.056 351 T HN 0.655 nan 8.240 nan 0.000 0.576 352 E N 2.211 122.417 120.200 0.010 0.000 2.223 352 E HA 0.170 4.602 4.350 0.136 0.000 0.282 352 E C -0.686 175.884 176.600 -0.050 0.000 1.046 352 E CA -0.508 55.915 56.400 0.038 0.000 0.857 352 E CB 0.575 30.375 29.700 0.166 0.000 1.055 352 E HN 0.237 nan 8.360 nan 0.000 0.409 353 D N 5.471 125.802 120.400 -0.115 0.000 2.422 353 D HA 0.064 4.786 4.640 0.136 0.000 0.227 353 D C -1.578 174.456 176.300 -0.443 0.000 1.190 353 D CA -2.545 51.314 54.000 -0.234 0.000 0.905 353 D CB 0.956 41.652 40.800 -0.173 0.000 1.034 353 D HN 0.164 nan 8.370 nan 0.000 0.507 354 P HA -0.138 nan 4.420 nan 0.000 0.223 354 P C 0.757 177.621 177.300 -0.727 0.000 1.144 354 P CA 0.540 62.911 63.100 -1.215 0.000 0.783 354 P CB 0.331 31.322 31.700 -1.182 0.000 0.771 355 L N -0.975 119.955 121.223 -0.488 0.000 2.685 355 L HA 0.262 4.684 4.340 0.136 0.000 0.233 355 L C 0.823 177.588 176.870 -0.175 0.000 1.173 355 L CA 0.681 55.369 54.840 -0.252 0.000 0.961 355 L CB -1.155 40.780 42.059 -0.207 0.000 1.217 355 L HN -0.081 nan 8.230 nan 0.000 0.478 356 N N 0.362 118.938 118.700 -0.207 0.000 2.595 356 N HA 0.094 4.915 4.740 0.136 0.000 0.291 356 N C -0.363 175.094 175.510 -0.089 0.000 1.706 356 N CA -0.195 52.783 53.050 -0.120 0.000 0.867 356 N CB -0.338 38.085 38.487 -0.105 0.000 1.414 356 N HN 0.149 nan 8.380 nan 0.000 0.492 357 N N 0.399 119.045 118.700 -0.089 0.000 2.725 357 N HA -0.243 4.578 4.740 0.136 0.000 0.249 357 N C -0.786 174.832 175.510 0.181 0.000 1.103 357 N CA 0.653 53.727 53.050 0.040 0.000 0.707 357 N CB -1.259 37.251 38.487 0.037 0.000 1.043 357 N HN 0.344 nan 8.380 nan 0.000 0.553 358 F N -3.256 116.642 119.950 -0.087 0.000 3.034 358 F HA -0.307 4.302 4.527 0.136 0.000 0.286 358 F C 1.050 176.805 175.800 -0.075 0.000 0.804 358 F CA 0.862 58.802 58.000 -0.100 0.000 1.161 358 F CB -1.358 37.573 39.000 -0.115 0.000 1.317 358 F HN 0.376 nan 8.300 nan 0.000 0.453 359 M N 3.815 123.452 119.600 0.061 0.000 2.252 359 M HA 0.135 4.697 4.480 0.136 0.000 0.348 359 M C -1.909 174.394 176.300 0.004 0.000 1.334 359 M CA -1.108 54.206 55.300 0.025 0.000 1.071 359 M CB 0.636 33.233 32.600 -0.005 0.000 1.763 359 M HN -0.226 nan 8.290 nan 0.000 0.452 360 P HA 0.058 nan 4.420 nan 0.000 0.270 360 P C -0.968 176.313 177.300 -0.030 0.000 1.242 360 P CA -0.032 63.064 63.100 -0.007 0.000 0.768 360 P CB 0.212 31.912 31.700 0.000 0.000 0.820 361 D N 2.634 123.011 120.400 -0.039 0.000 2.368 361 D HA 0.205 4.927 4.640 0.136 0.000 0.240 361 D C 0.253 176.522 176.300 -0.051 0.000 1.169 361 D CA 0.502 54.472 54.000 -0.049 0.000 0.906 361 D CB 0.732 41.499 40.800 -0.054 0.000 1.187 361 D HN 0.348 nan 8.370 nan 0.000 0.435 362 T N -1.100 113.419 114.554 -0.059 0.000 2.888 362 T HA 0.842 5.274 4.350 0.136 0.000 0.288 362 T C 0.411 175.075 174.700 -0.060 0.000 1.063 362 T CA -0.139 61.921 62.100 -0.067 0.000 1.010 362 T CB 1.628 70.441 68.868 -0.091 0.000 1.214 362 T HN 0.681 nan 8.240 nan 0.000 0.533 363 G N 0.217 108.980 108.800 -0.062 0.000 2.280 363 G HA2 0.192 4.234 3.960 0.136 0.000 0.277 363 G HA3 0.192 4.234 3.960 0.136 0.000 0.277 363 G C -1.508 173.354 174.900 -0.063 0.000 1.288 363 G CA -0.513 44.554 45.100 -0.054 0.000 1.075 363 G HN 0.851 nan 8.290 nan 0.000 0.480 364 K N 0.246 120.612 120.400 -0.057 0.000 2.235 364 K HA 0.650 5.051 4.320 0.136 0.000 0.266 364 K C -0.014 176.545 176.600 -0.067 0.000 0.980 364 K CA -0.850 55.395 56.287 -0.071 0.000 0.849 364 K CB 0.853 33.326 32.500 -0.046 0.000 1.098 364 K HN 0.425 nan 8.250 nan 0.000 0.445 365 I N 6.477 126.986 120.570 -0.102 0.000 2.421 365 I HA -0.047 4.205 4.170 0.136 0.000 0.291 365 I C 1.307 177.412 176.117 -0.021 0.000 1.089 365 I CA -0.403 60.862 61.300 -0.058 0.000 1.354 365 I CB 0.816 38.758 38.000 -0.096 0.000 1.413 365 I HN 0.682 nan 8.210 nan 0.000 0.513 366 M N 4.898 124.502 119.600 0.007 0.000 2.160 366 M HA 0.139 4.701 4.480 0.136 0.000 0.264 366 M C 0.836 177.161 176.300 0.042 0.000 1.073 366 M CA 0.921 56.231 55.300 0.016 0.000 1.142 366 M CB -0.578 32.028 32.600 0.009 0.000 1.358 366 M HN 0.621 nan 8.290 nan 0.000 0.422 367 A N -0.868 121.988 122.820 0.060 0.000 2.393 367 A HA 0.616 5.017 4.320 0.136 0.000 0.306 367 A C -1.858 175.814 177.584 0.147 0.000 1.050 367 A CA -0.419 51.668 52.037 0.083 0.000 0.724 367 A CB 1.265 20.292 19.000 0.045 0.000 1.248 367 A HN 0.365 nan 8.150 nan 0.000 0.424 368 Y N 1.755 122.072 120.300 0.028 0.000 2.362 368 Y HA 0.667 5.299 4.550 0.136 0.000 0.326 368 Y C -0.469 175.472 175.900 0.067 0.000 1.083 368 Y CA -0.365 57.765 58.100 0.050 0.000 1.073 368 Y CB 1.499 39.984 38.460 0.042 0.000 1.211 368 Y HN 0.804 nan 8.280 nan 0.000 0.433 369 R N 3.329 123.720 120.500 -0.181 0.000 2.668 369 R HA 0.703 5.125 4.340 0.136 0.000 0.272 369 R C -1.371 174.805 176.300 -0.207 0.000 1.019 369 R CA -0.954 55.098 56.100 -0.079 0.000 0.894 369 R CB 2.348 32.624 30.300 -0.041 0.000 1.228 369 R HN 0.704 nan 8.270 nan 0.000 0.460 370 S N -0.535 115.070 115.700 -0.159 0.000 2.671 370 S HA 0.638 5.189 4.470 0.136 0.000 0.299 370 S C 0.501 174.877 174.600 -0.374 0.000 1.116 370 S CA -0.592 57.360 58.200 -0.413 0.000 0.912 370 S CB 1.945 65.015 63.200 -0.217 0.000 1.130 370 S HN 0.694 nan 8.310 nan 0.000 0.501 371 G N 0.359 108.824 108.800 -0.559 0.000 2.561 371 G HA2 0.517 4.558 3.960 0.136 0.000 0.208 371 G HA3 0.517 4.558 3.960 0.136 0.000 0.208 371 G C 0.835 175.631 174.900 -0.174 0.000 1.510 371 G CA 0.206 45.121 45.100 -0.309 0.000 0.941 371 G HN 1.970 nan 8.290 nan 0.000 0.478 372 G N -2.683 106.034 108.800 -0.138 0.000 2.710 372 G HA2 0.526 4.568 3.960 0.136 0.000 0.668 372 G HA3 0.526 4.568 3.960 0.136 0.000 0.668 372 G C 0.236 175.135 174.900 -0.001 0.000 1.320 372 G CA 0.208 45.282 45.100 -0.043 0.000 0.860 372 G HN 2.472 nan 8.290 nan 0.000 0.538 373 G N -1.741 107.081 108.800 0.037 0.000 2.334 373 G HA2 0.563 4.604 3.960 0.136 0.000 0.315 373 G HA3 0.563 4.604 3.960 0.136 0.000 0.315 373 G C -0.237 174.740 174.900 0.128 0.000 1.284 373 G CA 0.014 45.166 45.100 0.086 0.000 0.985 373 G HN 2.212 nan 8.290 nan 0.000 0.504 374 F N 1.845 121.822 119.950 0.045 0.000 2.607 374 F HA 0.395 5.004 4.527 0.136 0.000 0.374 374 F C 1.602 177.469 175.800 0.113 0.000 1.104 374 F CA 1.887 59.926 58.000 0.065 0.000 1.296 374 F CB 0.732 39.773 39.000 0.069 0.000 1.085 374 F HN 2.276 nan 8.300 nan 0.000 0.584 375 G N 3.643 111.960 108.800 -0.805 0.000 2.196 375 G HA2 -0.234 3.808 3.960 0.136 0.000 0.268 375 G HA3 -0.234 3.808 3.960 0.136 0.000 0.268 375 G C -0.321 174.500 174.900 -0.132 0.000 0.975 375 G CA 0.281 45.053 45.100 -0.548 0.000 0.648 375 G HN 0.862 nan 8.290 nan 0.000 0.538 376 V N 0.291 120.159 119.914 -0.077 0.000 2.435 376 V HA 0.761 4.962 4.120 0.136 0.000 0.290 376 V C 0.342 176.441 176.094 0.009 0.000 1.030 376 V CA -0.741 61.558 62.300 -0.001 0.000 0.881 376 V CB 1.729 33.562 31.823 0.018 0.000 0.983 376 V HN 0.510 nan 8.190 nan 0.000 0.445 377 R N 4.713 125.232 120.500 0.031 0.000 2.480 377 R HA 0.634 5.056 4.340 0.136 0.000 0.306 377 R C -1.679 174.665 176.300 0.075 0.000 0.958 377 R CA -0.380 55.743 56.100 0.039 0.000 0.861 377 R CB 1.146 31.457 30.300 0.019 0.000 1.171 377 R HN 0.703 nan 8.270 nan 0.000 0.445 378 L N 4.588 125.865 121.223 0.091 0.000 2.313 378 L HA 0.416 4.838 4.340 0.136 0.000 0.273 378 L C -0.671 176.280 176.870 0.135 0.000 1.028 378 L CA -0.581 54.339 54.840 0.134 0.000 0.871 378 L CB 1.536 43.683 42.059 0.147 0.000 1.242 378 L HN 0.572 nan 8.230 nan 0.000 0.434 379 D N 3.833 124.310 120.400 0.129 0.000 2.456 379 D HA 0.321 5.043 4.640 0.136 0.000 0.219 379 D C 0.209 176.603 176.300 0.156 0.000 1.126 379 D CA 0.033 54.111 54.000 0.130 0.000 0.890 379 D CB 1.915 42.776 40.800 0.102 0.000 1.025 379 D HN 0.462 nan 8.370 nan 0.000 0.511 380 A N 1.842 124.777 122.820 0.192 0.000 2.363 380 A HA 0.566 4.968 4.320 0.136 0.000 0.270 380 A C 1.192 178.904 177.584 0.213 0.000 1.121 380 A CA -0.147 52.010 52.037 0.199 0.000 0.800 380 A CB 1.087 20.200 19.000 0.189 0.000 1.052 380 A HN 0.521 nan 8.150 nan 0.000 0.493 381 G N 0.525 109.424 108.800 0.165 0.000 2.558 381 G HA2 0.059 4.100 3.960 0.136 0.000 0.218 381 G HA3 0.059 4.100 3.960 0.136 0.000 0.218 381 G C 0.519 175.551 174.900 0.220 0.000 1.567 381 G CA 0.113 45.313 45.100 0.167 0.000 0.950 381 G HN 0.657 nan 8.290 nan 0.000 0.517 382 N N 1.004 119.778 118.700 0.124 0.000 2.480 382 N HA 0.168 4.990 4.740 0.136 0.000 0.281 382 N C 0.288 175.684 175.510 -0.191 0.000 1.381 382 N CA -0.074 53.022 53.050 0.077 0.000 0.903 382 N CB 1.194 39.716 38.487 0.059 0.000 1.274 382 N HN 0.296 nan 8.380 nan 0.000 0.505 383 G N 1.323 110.018 108.800 -0.175 0.000 2.915 383 G HA2 0.406 4.448 3.960 0.136 0.000 0.298 383 G HA3 0.406 4.448 3.960 0.136 0.000 0.298 383 G C -0.440 173.811 174.900 -1.083 0.000 0.837 383 G CA -0.086 44.716 45.100 -0.496 0.000 1.752 383 G HN 0.200 nan 8.290 nan 0.000 0.526 384 F N -0.870 118.493 119.950 -0.978 0.000 2.645 384 F HA 0.606 5.214 4.527 0.136 0.000 0.310 384 F C -0.424 175.108 175.800 -0.447 0.000 1.102 384 F CA -1.942 55.544 58.000 -0.857 0.000 0.952 384 F CB 1.375 40.027 39.000 -0.580 0.000 1.326 384 F HN 0.219 nan 8.300 nan 0.000 0.456 385 Q N 1.293 121.131 119.800 0.063 0.000 2.274 385 Q HA 0.429 4.851 4.340 0.136 0.000 0.280 385 Q C 1.013 177.083 176.000 0.117 0.000 1.047 385 Q CA 1.560 57.426 55.803 0.106 0.000 0.907 385 Q CB 0.527 29.361 28.738 0.161 0.000 1.171 385 Q HN 1.511 nan 8.270 nan 0.000 0.381 386 G N 2.230 111.018 108.800 -0.020 0.000 2.195 386 G HA2 -0.300 3.742 3.960 0.136 0.000 0.246 386 G HA3 -0.300 3.742 3.960 0.136 0.000 0.246 386 G C 0.206 175.034 174.900 -0.121 0.000 0.984 386 G CA -0.053 45.047 45.100 0.001 0.000 0.633 386 G HN 1.008 nan 8.290 nan 0.000 0.525 387 A N -0.383 122.094 122.820 -0.570 0.000 2.466 387 A HA 0.596 4.998 4.320 0.136 0.000 0.238 387 A C 0.476 177.853 177.584 -0.345 0.000 1.074 387 A CA 0.757 52.281 52.037 -0.854 0.000 0.774 387 A CB 0.839 18.842 19.000 -1.660 0.000 1.015 387 A HN 1.177 nan 8.150 nan 0.000 0.498 388 V N 4.041 123.836 119.914 -0.198 0.000 2.313 388 V HA 0.209 4.410 4.120 0.136 0.000 0.278 388 V C -0.449 175.610 176.094 -0.058 0.000 1.017 388 V CA -0.467 61.781 62.300 -0.087 0.000 0.823 388 V CB 0.888 32.706 31.823 -0.008 0.000 1.010 388 V HN 0.635 nan 8.190 nan 0.000 0.443 389 I N 5.107 125.632 120.570 -0.075 0.000 2.312 389 I HA 0.298 4.549 4.170 0.136 0.000 0.291 389 I C 0.992 177.086 176.117 -0.039 0.000 1.031 389 I CA 0.296 61.572 61.300 -0.040 0.000 1.293 389 I CB 1.384 39.349 38.000 -0.058 0.000 1.403 389 I HN 0.702 nan 8.210 nan 0.000 0.484 390 T N 5.028 119.574 114.554 -0.015 0.000 2.862 390 T HA 0.483 4.915 4.350 0.136 0.000 0.276 390 T C -1.629 172.942 174.700 -0.214 0.000 0.974 390 T CA -1.467 60.544 62.100 -0.148 0.000 0.966 390 T CB 1.676 70.461 68.868 -0.138 0.000 1.072 390 T HN 0.458 nan 8.240 nan 0.000 0.538 391 P HA 0.091 nan 4.420 nan 0.000 0.245 391 P C 0.536 177.675 177.300 -0.270 0.000 1.206 391 P CA 0.331 63.235 63.100 -0.327 0.000 0.781 391 P CB -0.117 31.377 31.700 -0.344 0.000 0.994 392 Y N -1.172 119.026 120.300 -0.170 0.000 2.337 392 Y HA 0.001 4.633 4.550 0.136 0.000 0.293 392 Y C 1.714 177.306 175.900 -0.514 0.000 1.123 392 Y CA 0.467 58.310 58.100 -0.428 0.000 1.201 392 Y CB -0.911 37.117 38.460 -0.721 0.000 1.011 392 Y HN -0.037 nan 8.280 nan 0.000 0.545 393 Y N -0.495 119.928 120.300 0.205 0.000 3.303 393 Y HA 0.144 4.775 4.550 0.136 0.000 0.326 393 Y C 1.455 177.411 175.900 0.095 0.000 1.476 393 Y CA -0.521 57.678 58.100 0.166 0.000 0.816 393 Y CB -0.156 38.412 38.460 0.180 0.000 1.213 393 Y HN -0.135 nan 8.280 nan 0.000 0.806 394 D N -0.579 120.002 120.400 0.301 0.000 2.349 394 D HA -0.014 4.707 4.640 0.136 0.000 0.214 394 D C 0.644 177.015 176.300 0.118 0.000 1.063 394 D CA 0.724 54.821 54.000 0.161 0.000 0.847 394 D CB -0.478 40.410 40.800 0.147 0.000 0.933 394 D HN 0.469 nan 8.370 nan 0.000 0.513 395 S N -1.046 114.732 115.700 0.130 0.000 3.462 395 S HA -0.300 4.252 4.470 0.136 0.000 0.370 395 S C -0.000 174.634 174.600 0.058 0.000 1.028 395 S CA 0.303 58.549 58.200 0.077 0.000 1.119 395 S CB -2.634 60.591 63.200 0.043 0.000 0.906 395 S HN 0.466 nan 8.310 nan 0.000 0.471 396 L N 0.755 122.022 121.223 0.074 0.000 2.255 396 L HA 0.622 5.044 4.340 0.136 0.000 0.289 396 L C 0.962 177.862 176.870 0.051 0.000 1.046 396 L CA -0.678 54.198 54.840 0.061 0.000 0.816 396 L CB 0.743 42.852 42.059 0.083 0.000 1.197 396 L HN 0.264 nan 8.230 nan 0.000 0.427 397 L N 5.279 126.519 121.223 0.029 0.000 2.023 397 L HA 0.221 4.642 4.340 0.136 0.000 0.205 397 L C 0.485 177.399 176.870 0.073 0.000 1.073 397 L CA 1.281 56.140 54.840 0.032 0.000 0.745 397 L CB -0.177 41.912 42.059 0.050 0.000 0.900 397 L HN 0.509 nan 8.230 nan 0.000 0.435 398 V N -1.184 118.772 119.914 0.070 0.000 3.098 398 V HA 0.300 4.502 4.120 0.136 0.000 0.294 398 V C -1.176 174.970 176.094 0.086 0.000 1.351 398 V CA -1.116 61.254 62.300 0.116 0.000 0.999 398 V CB 2.107 34.057 31.823 0.212 0.000 1.104 398 V HN 0.231 nan 8.190 nan 0.000 0.438 399 K N 4.705 125.169 120.400 0.107 0.000 2.185 399 K HA 0.698 5.100 4.320 0.136 0.000 0.269 399 K C -1.577 175.085 176.600 0.102 0.000 0.987 399 K CA -0.653 55.685 56.287 0.086 0.000 0.865 399 K CB 1.594 34.144 32.500 0.083 0.000 1.090 399 K HN 0.593 nan 8.250 nan 0.000 0.450 400 L N 3.316 124.596 121.223 0.094 0.000 2.319 400 L HA 0.421 4.843 4.340 0.136 0.000 0.281 400 L C -1.511 175.412 176.870 0.088 0.000 1.005 400 L CA 0.149 55.063 54.840 0.123 0.000 0.828 400 L CB 1.697 43.857 42.059 0.169 0.000 1.227 400 L HN 0.564 nan 8.230 nan 0.000 0.415 401 S N 2.530 118.277 115.700 0.078 0.000 2.552 401 S HA 0.773 5.325 4.470 0.136 0.000 0.314 401 S C -0.496 174.151 174.600 0.080 0.000 1.099 401 S CA -0.589 57.652 58.200 0.069 0.000 1.070 401 S CB 1.470 64.693 63.200 0.039 0.000 0.998 401 S HN 0.743 nan 8.310 nan 0.000 0.474 402 T N 0.233 114.847 114.554 0.100 0.000 2.841 402 T HA 0.642 5.074 4.350 0.136 0.000 0.285 402 T C -1.176 173.616 174.700 0.152 0.000 0.991 402 T CA -0.675 61.485 62.100 0.100 0.000 0.966 402 T CB 0.861 69.768 68.868 0.065 0.000 0.962 402 T HN 0.686 nan 8.240 nan 0.000 0.438 403 W N 3.193 124.457 121.300 -0.059 0.000 2.666 403 W HA 0.763 5.504 4.660 0.136 0.000 0.334 403 W C -1.053 175.438 176.519 -0.048 0.000 1.051 403 W CA -0.488 56.831 57.345 -0.043 0.000 1.224 403 W CB 1.567 30.967 29.460 -0.100 0.000 1.405 403 W HN 1.106 nan 8.180 nan 0.000 0.513 404 A N 4.726 126.961 122.820 -0.975 0.000 2.610 404 A HA 0.391 4.793 4.320 0.136 0.000 0.291 404 A C -0.515 176.267 177.584 -1.337 0.000 1.086 404 A CA -0.615 50.800 52.037 -1.037 0.000 0.677 404 A CB 1.266 20.049 19.000 -0.362 0.000 1.278 404 A HN 0.995 nan 8.150 nan 0.000 0.414 405 L N 0.988 121.683 121.223 -0.880 0.000 2.042 405 L HA -0.001 4.421 4.340 0.136 0.000 0.210 405 L C 1.360 178.149 176.870 -0.136 0.000 1.076 405 L CA 2.982 57.578 54.840 -0.407 0.000 0.749 405 L CB -0.257 41.742 42.059 -0.101 0.000 0.893 405 L HN 0.999 nan 8.230 nan 0.000 0.432 406 T N -4.838 109.628 114.554 -0.146 0.000 2.885 406 T HA 0.218 4.650 4.350 0.136 0.000 0.285 406 T C 0.654 175.192 174.700 -0.269 0.000 1.019 406 T CA -0.452 61.578 62.100 -0.116 0.000 1.010 406 T CB 0.951 69.746 68.868 -0.122 0.000 1.022 406 T HN 0.122 nan 8.240 nan 0.000 0.466 407 F N 1.838 121.309 119.950 -0.798 0.000 2.120 407 F HA -0.084 4.525 4.527 0.137 0.000 0.300 407 F C 2.253 177.824 175.800 -0.382 0.000 1.095 407 F CA 2.248 59.781 58.000 -0.779 0.000 1.249 407 F CB -0.393 37.971 39.000 -1.060 0.000 0.995 407 F HN 0.837 nan 8.300 nan 0.000 0.480 408 E N 0.414 120.346 120.200 -0.447 0.000 2.070 408 E HA -0.284 4.148 4.350 0.136 0.000 0.197 408 E C 2.177 178.563 176.600 -0.356 0.000 1.004 408 E CA 2.196 58.355 56.400 -0.402 0.000 0.805 408 E CB -0.571 29.005 29.700 -0.206 0.000 0.744 408 E HN 0.645 nan 8.360 nan 0.000 0.451 409 Q N -0.458 119.180 119.800 -0.270 0.000 2.061 409 Q HA -0.144 4.278 4.340 0.136 0.000 0.204 409 Q C 2.250 178.120 176.000 -0.216 0.000 0.984 409 Q CA 1.679 57.362 55.803 -0.200 0.000 0.846 409 Q CB -0.336 28.303 28.738 -0.165 0.000 0.902 409 Q HN 0.447 nan 8.270 nan 0.000 0.421 410 A N 0.772 123.423 122.820 -0.281 0.000 1.978 410 A HA -0.145 4.257 4.320 0.136 0.000 0.220 410 A C 2.202 179.659 177.584 -0.211 0.000 1.170 410 A CA 1.637 53.545 52.037 -0.215 0.000 0.636 410 A CB -0.650 18.258 19.000 -0.153 0.000 0.810 410 A HN 0.418 nan 8.150 nan 0.000 0.448 411 A N -0.518 122.068 122.820 -0.389 0.000 1.898 411 A HA -0.053 4.349 4.320 0.136 0.000 0.214 411 A C 2.148 179.657 177.584 -0.124 0.000 1.183 411 A CA 1.145 53.020 52.037 -0.270 0.000 0.622 411 A CB -0.359 18.349 19.000 -0.486 0.000 0.824 411 A HN 0.357 nan 8.150 nan 0.000 0.444 412 R N 0.314 120.728 120.500 -0.144 0.000 2.105 412 R HA -0.133 4.288 4.340 0.136 0.000 0.239 412 R C 2.052 178.323 176.300 -0.048 0.000 1.135 412 R CA 1.773 57.825 56.100 -0.080 0.000 0.967 412 R CB -0.829 29.423 30.300 -0.080 0.000 0.861 412 R HN 0.723 nan 8.270 nan 0.000 0.442 413 K N 0.211 120.581 120.400 -0.051 0.000 2.057 413 K HA -0.132 4.270 4.320 0.136 0.000 0.206 413 K C 2.091 178.691 176.600 0.000 0.000 1.050 413 K CA 1.396 57.673 56.287 -0.016 0.000 0.935 413 K CB -0.098 32.398 32.500 -0.008 0.000 0.715 413 K HN -0.053 nan 8.250 nan 0.000 0.439 414 M N 1.025 120.627 119.600 0.003 0.000 2.067 414 M HA -0.139 4.423 4.480 0.136 0.000 0.260 414 M C 1.880 178.197 176.300 0.029 0.000 1.069 414 M CA 1.401 56.719 55.300 0.029 0.000 1.117 414 M CB -0.589 32.032 32.600 0.035 0.000 1.334 414 M HN 0.262 nan 8.290 nan 0.000 0.407 415 L N 0.118 121.347 121.223 0.010 0.000 2.042 415 L HA -0.190 4.231 4.340 0.136 0.000 0.210 415 L C 2.526 179.405 176.870 0.014 0.000 1.076 415 L CA 2.150 56.996 54.840 0.010 0.000 0.749 415 L CB -0.841 41.218 42.059 -0.000 0.000 0.893 415 L HN 0.483 nan 8.230 nan 0.000 0.432 416 R N -1.015 119.486 120.500 0.001 0.000 2.092 416 R HA -0.105 4.317 4.340 0.136 0.000 0.231 416 R C 2.016 178.303 176.300 -0.021 0.000 1.119 416 R CA 1.406 57.500 56.100 -0.010 0.000 0.970 416 R CB -0.161 30.130 30.300 -0.016 0.000 0.864 416 R HN 0.490 nan 8.270 nan 0.000 0.440 417 N N 0.164 118.855 118.700 -0.015 0.000 2.376 417 N HA -0.056 4.766 4.740 0.136 0.000 0.177 417 N C 1.694 177.213 175.510 0.014 0.000 1.024 417 N CA 0.621 53.630 53.050 -0.068 0.000 0.893 417 N CB 0.183 38.643 38.487 -0.044 0.000 0.980 417 N HN 0.241 nan 8.380 nan 0.000 0.439 418 L N 0.821 122.147 121.223 0.171 0.000 2.093 418 L HA -0.083 4.339 4.340 0.136 0.000 0.208 418 L C 2.460 179.497 176.870 0.278 0.000 1.085 418 L CA 1.020 56.063 54.840 0.339 0.000 0.755 418 L CB -0.159 41.990 42.059 0.151 0.000 0.904 418 L HN 0.041 nan 8.230 nan 0.000 0.435 419 R N -0.256 120.307 120.500 0.106 0.000 2.092 419 R HA -0.181 4.241 4.340 0.136 0.000 0.231 419 R C 2.114 178.425 176.300 0.019 0.000 1.119 419 R CA 1.069 57.203 56.100 0.057 0.000 0.970 419 R CB -0.113 30.199 30.300 0.019 0.000 0.864 419 R HN 0.152 nan 8.270 nan 0.000 0.440 420 E N 0.185 120.344 120.200 -0.068 0.000 2.401 420 E HA -0.084 4.347 4.350 0.136 0.000 0.199 420 E C -0.529 175.956 176.600 -0.191 0.000 1.023 420 E CA 0.477 56.783 56.400 -0.155 0.000 0.859 420 E CB -0.072 29.485 29.700 -0.238 0.000 0.780 420 E HN 0.064 nan 8.360 nan 0.000 0.523 421 F N 1.297 121.193 119.950 -0.089 0.000 2.529 421 F HA 0.187 4.796 4.527 0.136 0.000 0.365 421 F C 0.730 176.438 175.800 -0.153 0.000 1.102 421 F CA 0.028 57.937 58.000 -0.153 0.000 1.271 421 F CB 0.628 39.534 39.000 -0.157 0.000 1.120 421 F HN -0.233 nan 8.300 nan 0.000 0.579 422 R N 4.837 125.334 120.500 -0.005 0.000 2.371 422 R HA 0.443 4.865 4.340 0.136 0.000 0.312 422 R C -1.226 175.017 176.300 -0.094 0.000 0.980 422 R CA -0.635 55.439 56.100 -0.043 0.000 0.867 422 R CB 1.135 31.407 30.300 -0.047 0.000 1.163 422 R HN 0.400 nan 8.270 nan 0.000 0.492 423 I N 2.423 122.956 120.570 -0.063 0.000 2.474 423 I HA 0.481 4.733 4.170 0.136 0.000 0.294 423 I C 0.079 176.191 176.117 -0.009 0.000 1.005 423 I CA -1.112 60.162 61.300 -0.043 0.000 1.113 423 I CB 1.916 39.890 38.000 -0.044 0.000 1.289 423 I HN 0.316 nan 8.210 nan 0.000 0.436 424 R N 2.830 123.340 120.500 0.017 0.000 2.502 424 R HA 0.671 5.092 4.340 0.136 0.000 0.298 424 R C 0.097 176.402 176.300 0.008 0.000 1.018 424 R CA 0.247 56.351 56.100 0.007 0.000 0.899 424 R CB 1.152 31.457 30.300 0.009 0.000 1.181 424 R HN 0.885 nan 8.270 nan 0.000 0.444 425 G N 3.086 111.882 108.800 -0.007 0.000 2.367 425 G HA2 -0.091 3.951 3.960 0.136 0.000 0.181 425 G HA3 -0.091 3.951 3.960 0.136 0.000 0.181 425 G C -0.406 174.478 174.900 -0.025 0.000 1.000 425 G CA 0.011 45.102 45.100 -0.015 0.000 0.693 425 G HN 0.579 nan 8.290 nan 0.000 0.480 426 I N 0.085 120.640 120.570 -0.026 0.000 3.004 426 I HA 0.560 4.811 4.170 0.136 0.000 0.305 426 I C -0.953 175.137 176.117 -0.045 0.000 1.312 426 I CA -1.125 60.153 61.300 -0.037 0.000 0.992 426 I CB 1.742 39.720 38.000 -0.037 0.000 1.282 426 I HN -0.146 nan 8.210 nan 0.000 0.449 427 K N 2.419 122.784 120.400 -0.059 0.000 2.126 427 K HA 0.528 4.930 4.320 0.136 0.000 0.257 427 K C -0.483 176.071 176.600 -0.078 0.000 1.007 427 K CA -0.176 56.063 56.287 -0.080 0.000 0.928 427 K CB 1.526 33.966 32.500 -0.100 0.000 1.013 427 K HN 0.775 nan 8.250 nan 0.000 0.473 428 T N -1.904 112.591 114.554 -0.098 0.000 2.865 428 T HA 0.226 4.658 4.350 0.136 0.000 0.294 428 T C 0.470 175.108 174.700 -0.104 0.000 1.119 428 T CA -0.920 61.126 62.100 -0.091 0.000 1.007 428 T CB 0.927 69.732 68.868 -0.106 0.000 1.225 428 T HN 0.506 nan 8.240 nan 0.000 0.515 429 N N 0.270 118.941 118.700 -0.050 0.000 2.370 429 N HA 0.096 4.918 4.740 0.136 0.000 0.198 429 N C 1.293 176.825 175.510 0.037 0.000 1.156 429 N CA -0.131 52.932 53.050 0.022 0.000 0.839 429 N CB -0.716 37.863 38.487 0.153 0.000 0.989 429 N HN 0.719 nan 8.380 nan 0.000 0.468 430 I N 1.160 121.704 120.570 -0.044 0.000 2.264 430 I HA -0.154 4.098 4.170 0.136 0.000 0.248 430 I C -0.531 175.593 176.117 0.012 0.000 1.111 430 I CA 1.102 62.380 61.300 -0.036 0.000 1.382 430 I CB -1.150 36.807 38.000 -0.071 0.000 1.060 430 I HN 0.106 nan 8.210 nan 0.000 0.418 431 P HA -0.196 nan 4.420 nan 0.000 0.221 431 P C 1.622 179.092 177.300 0.284 0.000 1.150 431 P CA 1.454 64.596 63.100 0.070 0.000 0.800 431 P CB -0.135 31.516 31.700 -0.082 0.000 0.787 432 F N 1.053 121.061 119.950 0.096 0.000 2.149 432 F HA -0.001 4.607 4.527 0.135 0.000 0.294 432 F C 2.210 178.027 175.800 0.029 0.000 1.095 432 F CA 0.921 59.035 58.000 0.190 0.000 1.276 432 F CB -1.018 38.107 39.000 0.209 0.000 1.023 432 F HN -0.333 nan 8.300 nan 0.000 0.480 433 L N 0.229 121.415 121.223 -0.062 0.000 2.079 433 L HA -0.243 4.179 4.340 0.136 0.000 0.210 433 L C 2.453 179.212 176.870 -0.186 0.000 1.081 433 L CA 2.062 56.780 54.840 -0.203 0.000 0.752 433 L CB -0.942 41.070 42.059 -0.078 0.000 0.896 433 L HN 0.279 nan 8.230 nan 0.000 0.433 434 E N 0.538 120.695 120.200 -0.071 0.000 2.051 434 E HA -0.231 4.200 4.350 0.136 0.000 0.192 434 E C 1.985 178.545 176.600 -0.067 0.000 0.991 434 E CA 1.388 57.765 56.400 -0.038 0.000 0.799 434 E CB 0.107 29.821 29.700 0.023 0.000 0.748 434 E HN 0.379 nan 8.360 nan 0.000 0.449 435 N N 0.051 118.708 118.700 -0.073 0.000 2.104 435 N HA -0.154 4.667 4.740 0.136 0.000 0.190 435 N C 1.802 177.215 175.510 -0.161 0.000 1.024 435 N CA 1.334 54.324 53.050 -0.101 0.000 0.853 435 N CB -0.335 38.076 38.487 -0.128 0.000 1.008 435 N HN 0.081 nan 8.380 nan 0.000 0.424 436 V N 0.781 120.474 119.914 -0.369 0.000 2.283 436 V HA -0.136 4.066 4.120 0.136 0.000 0.243 436 V C 2.302 178.255 176.094 -0.236 0.000 1.039 436 V CA 1.612 63.670 62.300 -0.403 0.000 1.016 436 V CB -0.638 30.769 31.823 -0.693 0.000 0.650 436 V HN 0.290 nan 8.190 nan 0.000 0.449 437 V N 0.128 119.848 119.914 -0.324 0.000 3.380 437 V HA -0.121 4.080 4.120 0.136 0.000 0.268 437 V C 1.960 178.116 176.094 0.103 0.000 1.168 437 V CA 1.663 63.797 62.300 -0.276 0.000 1.156 437 V CB -0.900 30.764 31.823 -0.266 0.000 0.785 437 V HN 0.792 nan 8.190 nan 0.000 0.487 438 Q N -0.780 119.058 119.800 0.062 0.000 2.392 438 Q HA 0.067 4.488 4.340 0.136 0.000 0.203 438 Q C 1.057 177.126 176.000 0.115 0.000 0.917 438 Q CA -0.119 55.731 55.803 0.079 0.000 0.939 438 Q CB -0.224 28.527 28.738 0.023 0.000 1.063 438 Q HN 0.731 nan 8.270 nan 0.000 0.516 439 H N 2.010 121.148 119.070 0.115 0.000 2.722 439 H HA 0.096 4.733 4.556 0.136 0.000 0.328 439 H C -1.774 173.630 175.328 0.127 0.000 1.067 439 H CA -1.586 54.543 56.048 0.135 0.000 1.447 439 H CB 1.660 31.568 29.762 0.243 0.000 1.469 439 H HN -0.019 nan 8.280 nan 0.000 0.544 440 P HA -0.218 nan 4.420 nan 0.000 0.217 440 P C 1.460 178.853 177.300 0.156 0.000 1.151 440 P CA 1.621 64.743 63.100 0.037 0.000 0.849 440 P CB 0.384 32.043 31.700 -0.068 0.000 0.787 441 K N -0.801 119.821 120.400 0.369 0.000 2.002 441 K HA -0.159 4.242 4.320 0.136 0.000 0.209 441 K C 1.902 178.422 176.600 -0.133 0.000 1.048 441 K CA 1.477 57.786 56.287 0.038 0.000 0.930 441 K CB -1.419 30.959 32.500 -0.204 0.000 0.714 441 K HN 0.023 nan 8.250 nan 0.000 0.438 442 F N 0.993 120.730 119.950 -0.354 0.000 2.075 442 F HA -0.072 4.536 4.527 0.135 0.000 0.297 442 F C 1.566 177.456 175.800 0.150 0.000 1.113 442 F CA 1.478 59.310 58.000 -0.281 0.000 1.218 442 F CB -0.381 38.535 39.000 -0.140 0.000 0.984 442 F HN -0.018 nan 8.300 nan 0.000 0.472 443 L N 0.487 121.761 121.223 0.084 0.000 2.263 443 L HA -0.234 4.187 4.340 0.136 0.000 0.216 443 L C 2.600 179.497 176.870 0.045 0.000 1.111 443 L CA 1.455 56.306 54.840 0.017 0.000 0.773 443 L CB -1.172 40.911 42.059 0.040 0.000 0.906 443 L HN 0.422 nan 8.230 nan 0.000 0.439 444 S N -0.589 115.124 115.700 0.021 0.000 2.447 444 S HA -0.045 4.507 4.470 0.136 0.000 0.233 444 S C 1.790 176.345 174.600 -0.075 0.000 1.006 444 S CA 0.800 58.993 58.200 -0.012 0.000 0.957 444 S CB -0.014 63.181 63.200 -0.009 0.000 0.773 444 S HN 0.579 nan 8.310 nan 0.000 0.507 445 G N 0.383 109.112 108.800 -0.119 0.000 2.245 445 G HA2 -0.293 3.749 3.960 0.136 0.000 0.264 445 G HA3 -0.293 3.749 3.960 0.136 0.000 0.264 445 G C -0.064 174.550 174.900 -0.476 0.000 0.985 445 G CA 0.507 45.352 45.100 -0.424 0.000 0.625 445 G HN 0.782 nan 8.290 nan 0.000 0.536 446 E N 0.443 120.486 120.200 -0.261 0.000 2.145 446 E HA 0.638 5.070 4.350 0.136 0.000 0.262 446 E C -0.457 176.058 176.600 -0.142 0.000 0.883 446 E CA -1.302 54.929 56.400 -0.283 0.000 0.748 446 E CB 0.322 29.929 29.700 -0.155 0.000 1.140 446 E HN 0.881 nan 8.360 nan 0.000 0.417 447 Y N 1.150 121.374 120.300 -0.127 0.000 2.687 447 Y HA 0.584 5.215 4.550 0.135 0.000 0.338 447 Y C -1.240 174.650 175.900 -0.016 0.000 1.189 447 Y CA -1.411 56.621 58.100 -0.114 0.000 1.097 447 Y CB 0.323 38.630 38.460 -0.255 0.000 1.342 447 Y HN 0.348 nan 8.280 nan 0.000 0.461 448 D N -1.526 119.051 120.400 0.295 0.000 2.784 448 D HA 0.407 5.128 4.640 0.136 0.000 0.256 448 D C 0.705 177.190 176.300 0.309 0.000 1.129 448 D CA -0.125 54.026 54.000 0.252 0.000 1.102 448 D CB 0.554 41.444 40.800 0.150 0.000 1.330 448 D HN 0.662 nan 8.370 nan 0.000 0.626 449 T N -3.009 111.687 114.554 0.236 0.000 3.118 449 T HA -0.023 4.409 4.350 0.136 0.000 0.260 449 T C 1.447 176.244 174.700 0.162 0.000 1.139 449 T CA 0.846 63.071 62.100 0.209 0.000 1.085 449 T CB -0.689 68.298 68.868 0.198 0.000 0.934 449 T HN 0.399 nan 8.240 nan 0.000 0.518 450 S N 0.193 115.997 115.700 0.172 0.000 2.593 450 S HA 0.118 4.669 4.470 0.136 0.000 0.217 450 S C 1.426 176.132 174.600 0.177 0.000 0.966 450 S CA -0.533 57.749 58.200 0.135 0.000 0.914 450 S CB -0.809 62.465 63.200 0.122 0.000 0.776 450 S HN 0.358 nan 8.310 nan 0.000 0.523 451 F N 3.264 123.237 119.950 0.039 0.000 2.008 451 F HA -0.130 4.478 4.527 0.135 0.000 0.297 451 F C 1.783 177.560 175.800 -0.039 0.000 1.156 451 F CA 1.187 59.182 58.000 -0.008 0.000 1.191 451 F CB -1.121 37.851 39.000 -0.047 0.000 0.955 451 F HN 0.206 nan 8.300 nan 0.000 0.497 452 I N 0.404 120.720 120.570 -0.424 0.000 2.163 452 I HA -0.312 3.940 4.170 0.136 0.000 0.243 452 I C 2.063 178.129 176.117 -0.084 0.000 1.085 452 I CA 1.809 62.806 61.300 -0.505 0.000 1.347 452 I CB -0.628 37.181 38.000 -0.319 0.000 1.044 452 I HN 0.171 nan 8.210 nan 0.000 0.408 453 D N -0.424 119.962 120.400 -0.025 0.000 2.351 453 D HA -0.152 4.570 4.640 0.136 0.000 0.216 453 D C 1.889 178.206 176.300 0.029 0.000 0.968 453 D CA 1.237 55.242 54.000 0.009 0.000 0.899 453 D CB -0.006 40.765 40.800 -0.049 0.000 0.907 453 D HN 0.255 nan 8.370 nan 0.000 0.514 454 T N -0.823 113.756 114.554 0.042 0.000 3.010 454 T HA 0.023 4.455 4.350 0.136 0.000 0.257 454 T C 0.328 175.072 174.700 0.073 0.000 1.020 454 T CA 0.068 62.206 62.100 0.062 0.000 0.938 454 T CB 0.309 69.229 68.868 0.088 0.000 1.049 454 T HN 0.097 nan 8.240 nan 0.000 0.522 455 T N 1.052 115.637 114.554 0.052 0.000 3.042 455 T HA 0.432 4.864 4.350 0.136 0.000 0.356 455 T C -1.883 172.872 174.700 0.092 0.000 1.233 455 T CA -1.628 60.498 62.100 0.043 0.000 1.038 455 T CB 1.503 70.330 68.868 -0.069 0.000 1.089 455 T HN -0.048 nan 8.240 nan 0.000 0.531 456 P HA -0.125 nan 4.420 nan 0.000 0.221 456 P C 1.411 178.812 177.300 0.169 0.000 1.150 456 P CA 0.886 64.094 63.100 0.181 0.000 0.800 456 P CB 0.281 32.038 31.700 0.094 0.000 0.787 457 E N -0.083 120.180 120.200 0.105 0.000 2.401 457 E HA -0.130 4.301 4.350 0.136 0.000 0.199 457 E C 1.540 178.122 176.600 -0.030 0.000 1.023 457 E CA 0.608 57.039 56.400 0.052 0.000 0.859 457 E CB -0.872 28.883 29.700 0.092 0.000 0.780 457 E HN 0.169 nan 8.360 nan 0.000 0.523 458 L N -0.122 121.070 121.223 -0.050 0.000 2.465 458 L HA 0.021 4.442 4.340 0.136 0.000 0.224 458 L C 1.078 177.670 176.870 -0.464 0.000 1.145 458 L CA 1.170 55.849 54.840 -0.267 0.000 0.834 458 L CB -0.425 41.383 42.059 -0.418 0.000 0.944 458 L HN 0.074 nan 8.230 nan 0.000 0.451 459 F N -1.960 117.890 119.950 -0.167 0.000 2.708 459 F HA 0.256 4.865 4.527 0.136 0.000 0.300 459 F C 0.311 175.772 175.800 -0.566 0.000 1.118 459 F CA -0.439 57.386 58.000 -0.290 0.000 1.307 459 F CB 0.185 39.161 39.000 -0.039 0.000 0.986 459 F HN -0.373 nan 8.300 nan 0.000 0.522 460 V N 1.230 120.812 119.914 -0.553 0.000 2.398 460 V HA 0.425 4.627 4.120 0.136 0.000 0.286 460 V C -0.267 175.400 176.094 -0.713 0.000 1.026 460 V CA -0.756 61.278 62.300 -0.444 0.000 0.868 460 V CB 1.096 32.814 31.823 -0.176 0.000 0.982 460 V HN 0.051 nan 8.190 nan 0.000 0.443 461 F N 0.000 119.967 119.950 0.028 0.000 2.286 461 F HA 0.000 4.609 4.527 0.136 0.000 0.279 461 F CA 0.000 58.005 58.000 0.008 0.000 1.383 461 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 461 F HN 0.000 nan 8.300 nan 0.000 0.574