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 2ht1_1_A DATA FIRST_RESID 31 DATA SEQUENCE KQDIIFAILK QHAKSGEDIF GDGVLEILQD GFGFLRSADS SYLAGPDDIY DATA SEQUENCE VSPSQIRRFN LRTGDTISGK IRPPKEGERY FALLKVNEVN FDKPENARNK DATA SEQUENCE ILFENLTPLH ANSRLRMERG NGSTEDLTAR VLDLASPIGR GQRGLIVAPP DATA SEQUENCE KAGKTMLLQN IAQSIAYNHP DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS DATA SEQUENCE TFDEPASRHV QVAEMVIEKA KRLVEHKKDV IILLDSITRL ARAYNTVVPA DATA SEQUENCE SGKVLTGGVD ANALHRPKRF FGAARNVEEG GSLTIIATAL IDTGSKMDEV DATA SEQUENCE IYEEFKGTGN MELHLSRKIA EKRV 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.633 176.600 0.055 0.000 0.988 31 K CA 0.000 56.308 56.287 0.035 0.000 0.838 31 K CB 0.000 32.513 32.500 0.022 0.000 1.064 32 Q N 0.357 120.189 119.800 0.054 0.000 2.204 32 Q HA 0.013 4.353 4.340 0.000 0.000 0.198 32 Q C 0.104 176.167 176.000 0.106 0.000 0.946 32 Q CA 0.989 56.836 55.803 0.073 0.000 0.859 32 Q CB 0.408 29.169 28.738 0.039 0.000 0.946 32 Q HN 0.167 nan 8.270 nan 0.000 0.474 33 D N -0.256 120.196 120.400 0.087 0.000 2.388 33 D HA 0.087 4.727 4.640 0.000 0.000 0.221 33 D C 0.925 177.334 176.300 0.182 0.000 1.133 33 D CA 0.258 54.328 54.000 0.117 0.000 0.831 33 D CB 0.755 41.582 40.800 0.044 0.000 0.962 33 D HN 0.186 nan 8.370 nan 0.000 0.502 34 I N -0.410 120.252 120.570 0.153 0.000 4.124 34 I HA 0.045 4.215 4.170 0.000 0.000 0.311 34 I C 1.990 178.180 176.117 0.122 0.000 1.259 34 I CA 0.001 61.375 61.300 0.122 0.000 1.315 34 I CB -0.188 37.853 38.000 0.070 0.000 1.223 34 I HN -0.117 nan 8.210 nan 0.000 0.441 35 I N 1.473 122.131 120.570 0.146 0.000 2.361 35 I HA -0.287 3.883 4.170 0.000 0.000 0.251 35 I C 2.495 178.763 176.117 0.252 0.000 1.133 35 I CA 1.375 62.762 61.300 0.145 0.000 1.413 35 I CB -0.481 37.587 38.000 0.114 0.000 1.073 35 I HN 0.164 nan 8.210 nan 0.000 0.424 36 F N 1.415 121.491 119.950 0.210 0.000 2.134 36 F HA -0.214 4.313 4.527 0.000 0.000 0.299 36 F C 2.317 178.197 175.800 0.134 0.000 1.097 36 F CA 1.507 59.641 58.000 0.225 0.000 1.264 36 F CB -0.556 38.492 39.000 0.080 0.000 1.001 36 F HN 0.022 nan 8.300 nan 0.000 0.479 37 A N 0.745 123.447 122.820 -0.197 0.000 2.015 37 A HA -0.048 4.272 4.320 0.000 0.000 0.219 37 A C 2.269 179.740 177.584 -0.189 0.000 1.163 37 A CA 1.664 53.511 52.037 -0.315 0.000 0.646 37 A CB -1.120 17.843 19.000 -0.061 0.000 0.806 37 A HN 0.546 nan 8.150 nan 0.000 0.448 38 I N -0.383 120.142 120.570 -0.075 0.000 2.233 38 I HA -0.189 3.981 4.170 0.000 0.000 0.243 38 I C 2.088 178.195 176.117 -0.016 0.000 1.093 38 I CA 0.974 62.252 61.300 -0.037 0.000 1.380 38 I CB -0.284 37.701 38.000 -0.025 0.000 1.067 38 I HN 0.243 nan 8.210 nan 0.000 0.413 39 L N 0.286 121.515 121.223 0.009 0.000 2.313 39 L HA -0.094 4.246 4.340 0.000 0.000 0.214 39 L C 2.351 179.250 176.870 0.050 0.000 1.119 39 L CA 0.771 55.662 54.840 0.085 0.000 0.809 39 L CB -0.473 41.709 42.059 0.205 0.000 0.933 39 L HN 0.145 nan 8.230 nan 0.000 0.449 40 K N -0.093 120.236 120.400 -0.118 0.000 2.228 40 K HA -0.064 4.256 4.320 0.000 0.000 0.202 40 K C 2.091 178.632 176.600 -0.098 0.000 1.051 40 K CA 0.824 57.007 56.287 -0.175 0.000 0.960 40 K CB 0.178 32.393 32.500 -0.475 0.000 0.743 40 K HN 0.097 nan 8.250 nan 0.000 0.458 41 Q N -0.950 118.807 119.800 -0.072 0.000 2.425 41 Q HA -0.038 4.302 4.340 0.000 0.000 0.204 41 Q C 0.310 176.339 176.000 0.048 0.000 0.933 41 Q CA 0.590 56.381 55.803 -0.021 0.000 0.939 41 Q CB 0.408 29.131 28.738 -0.024 0.000 1.044 41 Q HN 0.370 nan 8.270 nan 0.000 0.513 42 H N -0.184 118.862 119.070 -0.040 0.000 2.640 42 H HA 0.330 4.886 4.556 0.000 0.000 0.312 42 H C 0.970 176.288 175.328 -0.016 0.000 1.110 42 H CA 0.148 56.183 56.048 -0.021 0.000 1.098 42 H CB 0.127 29.881 29.762 -0.014 0.000 1.485 42 H HN 0.160 nan 8.280 nan 0.000 0.526 43 A N -0.228 122.565 122.820 -0.045 0.000 2.169 43 A HA 0.003 4.323 4.320 0.000 0.000 0.212 43 A C 2.204 179.731 177.584 -0.095 0.000 1.153 43 A CA 0.440 52.445 52.037 -0.053 0.000 0.756 43 A CB -0.114 18.870 19.000 -0.026 0.000 0.813 43 A HN 0.424 nan 8.150 nan 0.000 0.471 44 K N -0.087 120.229 120.400 -0.140 0.000 2.031 44 K HA 0.001 4.321 4.320 0.000 0.000 0.205 44 K C 0.722 177.223 176.600 -0.166 0.000 1.049 44 K CA 1.110 57.319 56.287 -0.130 0.000 0.939 44 K CB -0.098 32.334 32.500 -0.113 0.000 0.717 44 K HN 0.319 nan 8.250 nan 0.000 0.438 45 S N 0.699 116.216 115.700 -0.305 0.000 2.399 45 S HA 0.335 4.805 4.470 0.000 0.000 0.301 45 S C -0.174 174.307 174.600 -0.198 0.000 1.093 45 S CA -0.789 57.246 58.200 -0.275 0.000 1.077 45 S CB 0.720 63.689 63.200 -0.385 0.000 0.980 45 S HN 0.382 nan 8.310 nan 0.000 0.494 46 G N 2.608 111.348 108.800 -0.100 0.000 2.467 46 G HA2 0.391 4.351 3.960 0.000 0.000 0.257 46 G HA3 0.391 4.351 3.960 0.000 0.000 0.257 46 G C -0.255 174.620 174.900 -0.042 0.000 1.227 46 G CA -0.402 44.663 45.100 -0.057 0.000 0.835 46 G HN 0.903 nan 8.290 nan 0.000 0.556 47 E N 0.659 120.833 120.200 -0.044 0.000 2.937 47 E HA -0.182 4.168 4.350 0.000 0.000 0.152 47 E C -0.453 176.094 176.600 -0.089 0.000 1.769 47 E CA 0.704 57.059 56.400 -0.076 0.000 0.688 47 E CB -0.552 29.114 29.700 -0.057 0.000 1.091 47 E HN 0.694 nan 8.360 nan 0.000 0.362 48 D N 1.676 122.003 120.400 -0.122 0.000 2.153 48 D HA 0.058 4.698 4.640 0.000 0.000 0.388 48 D C 0.202 176.366 176.300 -0.226 0.000 1.014 48 D CA -0.155 53.798 54.000 -0.079 0.000 0.906 48 D CB 0.438 41.353 40.800 0.193 0.000 1.552 48 D HN 0.277 nan 8.370 nan 0.000 0.522 49 I N 2.642 123.078 120.570 -0.223 0.000 2.436 49 I HA 0.232 4.402 4.170 0.000 0.000 0.289 49 I C -0.063 175.838 176.117 -0.360 0.000 1.083 49 I CA 0.119 61.305 61.300 -0.189 0.000 1.372 49 I CB -0.632 37.323 38.000 -0.075 0.000 1.408 49 I HN -0.165 nan 8.210 nan 0.000 0.516 50 F N 3.306 123.231 119.950 -0.042 0.000 2.450 50 F HA 0.709 5.236 4.527 0.000 0.000 0.332 50 F C 0.802 176.562 175.800 -0.067 0.000 1.093 50 F CA -0.573 57.399 58.000 -0.046 0.000 1.003 50 F CB 2.251 41.226 39.000 -0.043 0.000 1.151 50 F HN 0.532 nan 8.300 nan 0.000 0.474 51 G N 2.283 111.163 108.800 0.133 0.000 3.332 51 G HA2 0.161 4.121 3.960 0.000 0.000 0.300 51 G HA3 0.161 4.121 3.960 0.000 0.000 0.300 51 G C -1.796 173.129 174.900 0.041 0.000 2.973 51 G CA -0.956 44.169 45.100 0.042 0.000 0.684 51 G HN 0.636 nan 8.290 nan 0.000 0.317 52 D N 1.291 121.717 120.400 0.045 0.000 2.383 52 D HA 0.493 5.133 4.640 0.000 0.000 0.252 52 D C 0.357 176.675 176.300 0.030 0.000 1.166 52 D CA -0.190 53.828 54.000 0.031 0.000 0.879 52 D CB 2.370 43.178 40.800 0.013 0.000 1.164 52 D HN 0.461 nan 8.370 nan 0.000 0.462 53 G N 1.142 109.963 108.800 0.036 0.000 2.719 53 G HA2 0.413 4.373 3.960 0.000 0.000 0.298 53 G HA3 0.413 4.373 3.960 0.000 0.000 0.298 53 G C -0.661 174.268 174.900 0.049 0.000 1.433 53 G CA -0.713 44.421 45.100 0.057 0.000 1.034 53 G HN 0.424 nan 8.290 nan 0.000 0.517 54 V N 2.713 122.669 119.914 0.069 0.000 2.637 54 V HA 0.187 4.307 4.120 0.000 0.000 0.296 54 V C 0.749 176.841 176.094 -0.003 0.000 1.046 54 V CA -0.451 61.861 62.300 0.020 0.000 1.066 54 V CB 1.213 33.041 31.823 0.008 0.000 0.968 54 V HN 0.730 nan 8.190 nan 0.000 0.483 55 L N 4.823 126.027 121.223 -0.032 0.000 2.439 55 L HA 0.362 4.702 4.340 0.000 0.000 0.269 55 L C 0.111 176.947 176.870 -0.057 0.000 1.179 55 L CA 0.806 55.625 54.840 -0.035 0.000 0.828 55 L CB 0.630 42.664 42.059 -0.041 0.000 1.106 55 L HN 0.840 nan 8.230 nan 0.000 0.467 56 E N 3.488 123.662 120.200 -0.042 0.000 2.312 56 E HA 0.583 4.933 4.350 0.000 0.000 0.267 56 E C -1.576 174.964 176.600 -0.100 0.000 0.894 56 E CA -0.753 55.612 56.400 -0.058 0.000 0.773 56 E CB 1.651 31.341 29.700 -0.016 0.000 1.241 56 E HN 0.615 nan 8.360 nan 0.000 0.432 57 I N 4.051 124.556 120.570 -0.109 0.000 2.499 57 I HA 0.282 4.452 4.170 0.000 0.000 0.288 57 I C -0.226 175.792 176.117 -0.164 0.000 1.048 57 I CA -0.592 60.614 61.300 -0.156 0.000 1.062 57 I CB 1.442 39.384 38.000 -0.097 0.000 1.238 57 I HN 0.410 nan 8.210 nan 0.000 0.426 58 L N 3.923 124.973 121.223 -0.289 0.000 2.744 58 L HA 0.305 4.645 4.340 0.000 0.000 0.218 58 L C 1.556 178.354 176.870 -0.121 0.000 1.190 58 L CA -0.610 54.088 54.840 -0.237 0.000 0.869 58 L CB 0.165 41.975 42.059 -0.415 0.000 1.652 58 L HN 0.589 nan 8.230 nan 0.000 0.519 59 Q N 0.219 119.988 119.800 -0.051 0.000 2.084 59 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 59 Q C 1.587 177.621 176.000 0.057 0.000 0.978 59 Q CA 1.808 57.621 55.803 0.017 0.000 0.844 59 Q CB -0.186 28.577 28.738 0.041 0.000 0.898 59 Q HN 0.628 nan 8.270 nan 0.000 0.426 60 D N -0.877 119.596 120.400 0.122 0.000 2.104 60 D HA -0.086 4.554 4.640 0.000 0.000 0.194 60 D C 0.967 177.370 176.300 0.172 0.000 0.994 60 D CA 1.784 55.905 54.000 0.201 0.000 0.830 60 D CB -0.068 40.966 40.800 0.390 0.000 0.959 60 D HN 0.468 nan 8.370 nan 0.000 0.452 61 G N -0.909 108.005 108.800 0.190 0.000 2.321 61 G HA2 0.096 4.056 3.960 0.000 0.000 0.219 61 G HA3 0.096 4.056 3.960 0.000 0.000 0.219 61 G C -0.323 174.692 174.900 0.191 0.000 1.057 61 G CA -0.289 44.889 45.100 0.130 0.000 0.849 61 G HN 0.358 nan 8.290 nan 0.000 0.520 62 F N -0.944 118.957 119.950 -0.082 0.000 2.686 62 F HA 0.892 5.419 4.527 0.000 0.000 0.311 62 F C 0.230 175.901 175.800 -0.215 0.000 1.128 62 F CA -0.506 57.391 58.000 -0.171 0.000 0.946 62 F CB 1.109 40.002 39.000 -0.179 0.000 1.336 62 F HN 0.526 nan 8.300 nan 0.000 0.457 63 G N 0.509 108.996 108.800 -0.522 0.000 2.871 63 G HA2 0.708 4.668 3.960 0.000 0.000 0.282 63 G HA3 0.708 4.668 3.960 0.000 0.000 0.282 63 G C -2.162 172.281 174.900 -0.761 0.000 1.212 63 G CA -0.901 43.823 45.100 -0.626 0.000 0.812 63 G HN 0.656 nan 8.290 nan 0.000 0.547 64 F N -1.366 118.498 119.950 -0.143 0.000 2.849 64 F HA 0.742 5.269 4.527 0.000 0.000 0.341 64 F C -0.238 175.524 175.800 -0.063 0.000 1.185 64 F CA -0.890 57.051 58.000 -0.098 0.000 1.007 64 F CB 1.501 40.415 39.000 -0.144 0.000 1.454 64 F HN 0.169 nan 8.300 nan 0.000 0.518 65 L N 1.420 122.766 121.223 0.206 0.000 2.346 65 L HA 0.695 5.035 4.340 0.000 0.000 0.274 65 L C -0.790 176.157 176.870 0.128 0.000 1.007 65 L CA -0.880 54.032 54.840 0.119 0.000 0.818 65 L CB 2.108 44.221 42.059 0.090 0.000 1.284 65 L HN 0.518 nan 8.230 nan 0.000 0.424 66 R N 0.950 121.526 120.500 0.128 0.000 2.795 66 R HA 0.585 4.925 4.340 0.000 0.000 0.275 66 R C -1.003 175.417 176.300 0.200 0.000 0.981 66 R CA -0.775 55.432 56.100 0.177 0.000 0.917 66 R CB 2.370 32.827 30.300 0.261 0.000 1.202 66 R HN 0.727 nan 8.270 nan 0.000 0.469 67 S N -0.355 115.422 115.700 0.128 0.000 2.509 67 S HA 0.467 4.937 4.470 0.000 0.000 0.297 67 S C 0.726 175.246 174.600 -0.134 0.000 1.118 67 S CA -0.511 57.714 58.200 0.042 0.000 1.074 67 S CB 2.009 65.209 63.200 -0.000 0.000 1.038 67 S HN 0.736 nan 8.310 nan 0.000 0.498 68 A N 1.829 124.548 122.820 -0.169 0.000 2.014 68 A HA -0.047 4.273 4.320 0.000 0.000 0.218 68 A C 1.867 179.236 177.584 -0.357 0.000 1.163 68 A CA 1.216 52.988 52.037 -0.442 0.000 0.652 68 A CB -0.803 18.115 19.000 -0.137 0.000 0.808 68 A HN 0.979 nan 8.150 nan 0.000 0.449 69 D N 0.709 120.993 120.400 -0.192 0.000 2.178 69 D HA -0.147 4.493 4.640 0.000 0.000 0.201 69 D C 1.588 177.800 176.300 -0.147 0.000 0.980 69 D CA 1.630 55.548 54.000 -0.136 0.000 0.842 69 D CB -0.570 40.181 40.800 -0.082 0.000 0.948 69 D HN 0.526 nan 8.370 nan 0.000 0.472 70 S N -1.243 114.353 115.700 -0.173 0.000 2.597 70 S HA 0.238 4.708 4.470 0.000 0.000 0.224 70 S C 0.548 175.040 174.600 -0.180 0.000 0.955 70 S CA -0.078 58.041 58.200 -0.136 0.000 0.933 70 S CB 0.194 63.344 63.200 -0.084 0.000 0.788 70 S HN 0.102 nan 8.310 nan 0.000 0.488 71 S N 0.910 116.411 115.700 -0.331 0.000 3.635 71 S HA -0.200 4.270 4.470 0.000 0.000 0.328 71 S C -0.493 173.958 174.600 -0.248 0.000 1.135 71 S CA 0.650 58.627 58.200 -0.372 0.000 0.942 71 S CB -2.342 60.781 63.200 -0.128 0.000 0.930 71 S HN 0.940 nan 8.310 nan 0.000 0.512 72 Y N -3.701 116.598 120.300 -0.001 0.000 3.057 72 Y HA -0.183 4.367 4.550 0.000 0.000 0.192 72 Y C 0.174 176.067 175.900 -0.011 0.000 1.448 72 Y CA 0.379 58.477 58.100 -0.002 0.000 1.065 72 Y CB -1.838 36.623 38.460 0.002 0.000 1.369 72 Y HN 0.487 nan 8.280 nan 0.000 0.460 73 L N 0.931 122.187 121.223 0.056 0.000 2.399 73 L HA 0.874 5.214 4.340 0.000 0.000 0.265 73 L C 0.489 177.370 176.870 0.018 0.000 1.089 73 L CA -0.593 54.262 54.840 0.024 0.000 0.802 73 L CB 1.470 43.523 42.059 -0.011 0.000 1.180 73 L HN 0.309 nan 8.230 nan 0.000 0.454 74 A N 2.870 125.687 122.820 -0.004 0.000 2.415 74 A HA 0.658 4.978 4.320 0.000 0.000 0.309 74 A C 0.167 177.746 177.584 -0.008 0.000 1.356 74 A CA 0.287 52.306 52.037 -0.029 0.000 0.998 74 A CB -0.895 18.076 19.000 -0.047 0.000 1.145 74 A HN 0.883 nan 8.150 nan 0.000 0.545 75 G N 1.794 110.605 108.800 0.019 0.000 3.108 75 G HA2 0.617 4.577 3.960 0.000 0.000 0.268 75 G HA3 0.617 4.577 3.960 0.000 0.000 0.268 75 G C -1.862 173.097 174.900 0.098 0.000 1.361 75 G CA -1.069 44.055 45.100 0.039 0.000 1.047 75 G HN 0.322 nan 8.290 nan 0.000 0.540 76 P HA 0.051 nan 4.420 nan 0.000 0.213 76 P C 0.160 177.549 177.300 0.149 0.000 1.170 76 P CA 1.011 64.115 63.100 0.006 0.000 0.889 76 P CB -0.094 31.589 31.700 -0.029 0.000 0.782 77 D N 0.555 121.068 120.400 0.188 0.000 2.688 77 D HA 0.162 4.802 4.640 0.000 0.000 0.228 77 D C -0.496 175.959 176.300 0.259 0.000 1.116 77 D CA -0.148 54.023 54.000 0.284 0.000 1.023 77 D CB -0.893 40.019 40.800 0.186 0.000 1.100 77 D HN 0.027 nan 8.370 nan 0.000 0.487 78 D N 0.531 121.171 120.400 0.400 0.000 2.481 78 D HA 0.332 4.972 4.640 0.000 0.000 0.244 78 D C 0.023 176.566 176.300 0.405 0.000 1.057 78 D CA -0.709 53.462 54.000 0.286 0.000 0.848 78 D CB 1.822 42.683 40.800 0.102 0.000 1.388 78 D HN 0.111 nan 8.370 nan 0.000 0.475 79 I N 2.273 123.024 120.570 0.301 0.000 2.471 79 I HA 0.028 4.198 4.170 0.000 0.000 0.286 79 I C 0.056 176.415 176.117 0.405 0.000 1.079 79 I CA -0.368 61.133 61.300 0.336 0.000 1.398 79 I CB 0.054 38.164 38.000 0.183 0.000 1.403 79 I HN 0.219 nan 8.210 nan 0.000 0.530 80 Y N 7.125 127.628 120.300 0.339 0.000 2.335 80 Y HA 0.492 5.042 4.550 0.000 0.000 0.331 80 Y C -0.452 175.486 175.900 0.065 0.000 1.094 80 Y CA -0.458 57.775 58.100 0.221 0.000 1.253 80 Y CB 0.787 39.416 38.460 0.283 0.000 1.203 80 Y HN 0.314 nan 8.280 nan 0.000 0.508 81 V N 7.109 126.590 119.914 -0.721 0.000 2.417 81 V HA 0.312 4.432 4.120 0.000 0.000 0.291 81 V C -0.407 175.139 176.094 -0.914 0.000 1.024 81 V CA -0.626 61.312 62.300 -0.604 0.000 0.861 81 V CB 1.464 33.106 31.823 -0.300 0.000 0.985 81 V HN 0.945 nan 8.190 nan 0.000 0.436 82 S N 5.382 120.718 115.700 -0.607 0.000 2.584 82 S HA 0.380 4.850 4.470 0.000 0.000 0.273 82 S C -1.959 172.556 174.600 -0.142 0.000 1.311 82 S CA -1.291 56.689 58.200 -0.366 0.000 1.034 82 S CB 1.247 64.376 63.200 -0.119 0.000 0.939 82 S HN 0.540 nan 8.310 nan 0.000 0.513 83 P HA -0.071 nan 4.420 nan 0.000 0.226 83 P C 1.535 178.826 177.300 -0.015 0.000 1.146 83 P CA 0.933 64.031 63.100 -0.004 0.000 0.773 83 P CB -0.034 31.674 31.700 0.013 0.000 0.772 84 S N 0.058 115.747 115.700 -0.019 0.000 2.343 84 S HA -0.237 4.233 4.470 0.000 0.000 0.219 84 S C 1.923 176.510 174.600 -0.021 0.000 1.033 84 S CA 1.407 59.598 58.200 -0.015 0.000 1.014 84 S CB -0.750 62.453 63.200 0.005 0.000 0.915 84 S HN 0.146 nan 8.310 nan 0.000 0.435 85 Q N 0.006 119.826 119.800 0.033 0.000 2.378 85 Q HA 0.215 4.555 4.340 0.000 0.000 0.205 85 Q C 2.031 178.104 176.000 0.121 0.000 0.954 85 Q CA 0.822 56.709 55.803 0.140 0.000 0.901 85 Q CB -0.182 28.761 28.738 0.341 0.000 0.981 85 Q HN 0.623 nan 8.270 nan 0.000 0.483 86 I N 0.135 120.733 120.570 0.048 0.000 2.315 86 I HA -0.276 3.894 4.170 0.000 0.000 0.248 86 I C 2.253 178.369 176.117 -0.001 0.000 1.117 86 I CA 1.155 62.480 61.300 0.041 0.000 1.404 86 I CB -0.118 37.890 38.000 0.013 0.000 1.071 86 I HN 0.144 nan 8.210 nan 0.000 0.419 87 R N 0.146 120.612 120.500 -0.056 0.000 2.073 87 R HA -0.111 4.229 4.340 0.000 0.000 0.229 87 R C 2.439 178.649 176.300 -0.149 0.000 1.120 87 R CA 0.992 57.044 56.100 -0.080 0.000 0.967 87 R CB -0.238 30.017 30.300 -0.075 0.000 0.862 87 R HN 0.156 nan 8.270 nan 0.000 0.436 88 R N 0.424 120.734 120.500 -0.316 0.000 2.066 88 R HA -0.080 4.260 4.340 0.000 0.000 0.232 88 R C 1.309 177.335 176.300 -0.457 0.000 1.131 88 R CA 1.621 57.410 56.100 -0.518 0.000 0.955 88 R CB -0.176 29.567 30.300 -0.928 0.000 0.851 88 R HN 0.099 nan 8.270 nan 0.000 0.432 89 F N 0.531 120.483 119.950 0.003 0.000 2.765 89 F HA 0.290 4.817 4.527 0.000 0.000 0.302 89 F C 0.514 176.320 175.800 0.010 0.000 1.111 89 F CA -0.351 57.654 58.000 0.008 0.000 1.359 89 F CB -0.475 38.529 39.000 0.008 0.000 1.097 89 F HN 0.053 nan 8.300 nan 0.000 0.577 90 N N 2.065 120.821 118.700 0.094 0.000 2.688 90 N HA -0.214 4.526 4.740 0.000 0.000 0.258 90 N C -0.648 174.914 175.510 0.086 0.000 1.016 90 N CA 0.274 53.364 53.050 0.067 0.000 0.747 90 N CB -0.945 37.572 38.487 0.051 0.000 0.895 90 N HN 0.315 nan 8.380 nan 0.000 0.543 91 L N 0.545 121.826 121.223 0.096 0.000 2.371 91 L HA 0.401 4.741 4.340 0.000 0.000 0.272 91 L C 1.116 178.007 176.870 0.034 0.000 1.124 91 L CA -0.008 54.876 54.840 0.074 0.000 0.816 91 L CB 0.952 43.060 42.059 0.081 0.000 1.129 91 L HN 0.147 nan 8.230 nan 0.000 0.448 92 R N -0.021 120.491 120.500 0.019 0.000 2.774 92 R HA 0.376 4.716 4.340 0.000 0.000 0.272 92 R C -0.963 175.324 176.300 -0.022 0.000 1.000 92 R CA -0.748 55.352 56.100 0.000 0.000 0.906 92 R CB 2.080 32.386 30.300 0.009 0.000 1.227 92 R HN 0.613 nan 8.270 nan 0.000 0.468 93 T N 1.174 115.708 114.554 -0.035 0.000 2.765 93 T HA 0.153 4.503 4.350 0.000 0.000 0.275 93 T C 1.000 175.656 174.700 -0.074 0.000 1.007 93 T CA 1.482 63.548 62.100 -0.056 0.000 1.175 93 T CB 0.275 69.113 68.868 -0.050 0.000 0.993 93 T HN 0.878 nan 8.240 nan 0.000 0.510 94 G N 2.862 111.604 108.800 -0.096 0.000 2.132 94 G HA2 -0.192 3.768 3.960 0.000 0.000 0.228 94 G HA3 -0.192 3.768 3.960 0.000 0.000 0.228 94 G C -0.254 174.590 174.900 -0.093 0.000 1.000 94 G CA -0.413 44.608 45.100 -0.130 0.000 0.693 94 G HN 0.758 nan 8.290 nan 0.000 0.515 95 D N 1.108 121.472 120.400 -0.059 0.000 2.312 95 D HA 0.376 5.016 4.640 0.000 0.000 0.252 95 D C 0.863 177.139 176.300 -0.039 0.000 1.150 95 D CA 0.384 54.363 54.000 -0.034 0.000 0.870 95 D CB 0.883 41.677 40.800 -0.010 0.000 1.153 95 D HN 0.103 nan 8.370 nan 0.000 0.457 96 T N 3.724 118.253 114.554 -0.041 0.000 3.842 96 T HA 0.204 4.554 4.350 0.000 0.000 0.267 96 T C 0.866 175.544 174.700 -0.037 0.000 1.173 96 T CA -0.179 61.897 62.100 -0.039 0.000 1.142 96 T CB -0.650 68.183 68.868 -0.058 0.000 1.191 96 T HN 0.193 nan 8.240 nan 0.000 0.895 97 I N 2.232 122.786 120.570 -0.027 0.000 2.325 97 I HA 0.213 4.383 4.170 0.000 0.000 0.291 97 I C 0.417 176.520 176.117 -0.023 0.000 1.019 97 I CA -0.306 60.973 61.300 -0.034 0.000 1.302 97 I CB 0.902 38.879 38.000 -0.038 0.000 1.401 97 I HN 0.342 nan 8.210 nan 0.000 0.485 98 S N 4.158 119.841 115.700 -0.028 0.000 2.454 98 S HA 0.881 5.351 4.470 0.000 0.000 0.306 98 S C 0.113 174.710 174.600 -0.005 0.000 1.100 98 S CA -0.697 57.503 58.200 0.001 0.000 1.087 98 S CB 1.949 65.153 63.200 0.007 0.000 1.019 98 S HN 0.911 nan 8.310 nan 0.000 0.480 99 G N 1.821 110.631 108.800 0.017 0.000 2.523 99 G HA2 0.462 4.422 3.960 0.000 0.000 0.291 99 G HA3 0.462 4.422 3.960 0.000 0.000 0.291 99 G C -1.871 173.004 174.900 -0.041 0.000 1.450 99 G CA -0.940 44.146 45.100 -0.023 0.000 0.790 99 G HN 0.403 nan 8.290 nan 0.000 0.496 100 K N 0.581 120.924 120.400 -0.095 0.000 2.237 100 K HA 0.472 4.792 4.320 0.000 0.000 0.270 100 K C 0.217 176.782 176.600 -0.058 0.000 1.015 100 K CA -0.276 55.922 56.287 -0.148 0.000 0.949 100 K CB 1.528 33.931 32.500 -0.161 0.000 0.976 100 K HN 0.622 nan 8.250 nan 0.000 0.472 101 I N -1.149 119.394 120.570 -0.044 0.000 2.730 101 I HA 0.493 4.663 4.170 0.000 0.000 0.298 101 I C -0.489 175.687 176.117 0.099 0.000 1.089 101 I CA -1.220 60.112 61.300 0.054 0.000 1.041 101 I CB 1.983 40.026 38.000 0.071 0.000 1.235 101 I HN 0.584 nan 8.210 nan 0.000 0.423 102 R N 4.227 124.829 120.500 0.171 0.000 2.514 102 R HA 0.728 5.068 4.340 0.000 0.000 0.301 102 R C -2.886 173.591 176.300 0.294 0.000 0.962 102 R CA -1.668 54.543 56.100 0.184 0.000 0.882 102 R CB 1.422 31.797 30.300 0.125 0.000 1.143 102 R HN 0.405 nan 8.270 nan 0.000 0.452 103 P HA 0.056 nan 4.420 nan 0.000 0.267 103 P C -2.352 174.996 177.300 0.080 0.000 1.200 103 P CA -1.165 62.090 63.100 0.260 0.000 0.772 103 P CB -0.026 31.774 31.700 0.167 0.000 0.855 104 P HA 0.085 nan 4.420 nan 0.000 0.265 104 P C 0.032 177.331 177.300 -0.002 0.000 1.222 104 P CA 0.431 63.480 63.100 -0.086 0.000 0.767 104 P CB 0.360 31.908 31.700 -0.254 0.000 0.801 105 K N 2.716 123.124 120.400 0.014 0.000 2.219 105 K HA 0.101 4.421 4.320 0.000 0.000 0.258 105 K C 0.699 177.288 176.600 -0.017 0.000 1.008 105 K CA -0.295 55.999 56.287 0.012 0.000 0.928 105 K CB 0.528 33.038 32.500 0.018 0.000 0.983 105 K HN 0.451 nan 8.250 nan 0.000 0.484 106 E N -0.561 119.630 120.200 -0.015 0.000 2.425 106 E HA -0.010 4.340 4.350 0.000 0.000 0.258 106 E C 0.963 177.536 176.600 -0.045 0.000 1.151 106 E CA 0.911 57.290 56.400 -0.035 0.000 0.958 106 E CB 0.270 29.956 29.700 -0.024 0.000 0.968 106 E HN 0.798 nan 8.360 nan 0.000 0.451 107 G N 0.730 109.496 108.800 -0.057 0.000 2.267 107 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 107 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 107 G C 0.279 175.133 174.900 -0.077 0.000 0.998 107 G CA 0.659 45.724 45.100 -0.059 0.000 0.620 107 G HN 0.523 nan 8.290 nan 0.000 0.529 108 E N -1.365 118.781 120.200 -0.090 0.000 3.262 108 E HA 0.782 5.132 4.350 0.000 0.000 0.257 108 E C 1.268 177.795 176.600 -0.121 0.000 1.195 108 E CA -0.687 55.648 56.400 -0.109 0.000 1.160 108 E CB 0.840 30.476 29.700 -0.107 0.000 1.416 108 E HN 0.143 nan 8.360 nan 0.000 0.630 109 R N -1.195 119.231 120.500 -0.122 0.000 2.688 109 R HA 0.149 4.489 4.340 0.000 0.000 0.236 109 R C -0.568 175.471 176.300 -0.435 0.000 0.981 109 R CA 0.069 55.994 56.100 -0.291 0.000 1.139 109 R CB 0.665 30.772 30.300 -0.322 0.000 1.677 109 R HN 0.379 nan 8.270 nan 0.000 0.554 110 Y N -0.880 119.388 120.300 -0.054 0.000 2.587 110 Y HA 0.431 4.981 4.550 0.000 0.000 0.337 110 Y C -0.144 175.772 175.900 0.027 0.000 1.065 110 Y CA -1.179 56.954 58.100 0.055 0.000 1.126 110 Y CB 0.830 39.469 38.460 0.299 0.000 1.279 110 Y HN -0.231 nan 8.280 nan 0.000 0.489 111 F N 1.151 121.307 119.950 0.344 0.000 2.553 111 F HA 0.373 4.900 4.527 0.000 0.000 0.356 111 F C 0.628 176.622 175.800 0.324 0.000 1.142 111 F CA -0.142 58.021 58.000 0.272 0.000 1.322 111 F CB 0.289 39.423 39.000 0.224 0.000 1.126 111 F HN 0.434 nan 8.300 nan 0.000 0.599 112 A N 3.202 126.279 122.820 0.429 0.000 2.312 112 A HA 0.610 4.930 4.320 0.000 0.000 0.326 112 A C -1.059 176.685 177.584 0.267 0.000 1.172 112 A CA -0.775 51.496 52.037 0.390 0.000 0.821 112 A CB 0.917 20.108 19.000 0.317 0.000 1.166 112 A HN 0.723 nan 8.150 nan 0.000 0.493 113 L N 2.240 123.578 121.223 0.191 0.000 2.418 113 L HA 0.234 4.574 4.340 0.000 0.000 0.274 113 L C 0.794 177.714 176.870 0.083 0.000 1.135 113 L CA 0.139 55.036 54.840 0.094 0.000 0.870 113 L CB 0.789 42.862 42.059 0.024 0.000 1.154 113 L HN 0.831 nan 8.230 nan 0.000 0.462 114 L N 4.529 125.788 121.223 0.060 0.000 2.269 114 L HA 0.345 4.685 4.340 0.000 0.000 0.200 114 L C 0.670 177.561 176.870 0.035 0.000 1.069 114 L CA 0.946 55.818 54.840 0.053 0.000 0.804 114 L CB -0.111 41.971 42.059 0.039 0.000 0.987 114 L HN 0.673 nan 8.230 nan 0.000 0.468 115 K N -1.998 118.398 120.400 -0.008 0.000 2.367 115 K HA 0.610 4.930 4.320 0.000 0.000 0.272 115 K C -1.815 174.704 176.600 -0.135 0.000 1.046 115 K CA -0.818 55.445 56.287 -0.040 0.000 0.895 115 K CB 2.211 34.694 32.500 -0.028 0.000 1.512 115 K HN -0.279 nan 8.250 nan 0.000 0.433 116 V N 2.083 121.866 119.914 -0.219 0.000 2.577 116 V HA 0.283 4.403 4.120 0.000 0.000 0.303 116 V C -0.072 175.917 176.094 -0.175 0.000 1.042 116 V CA -0.877 61.243 62.300 -0.299 0.000 0.872 116 V CB 1.545 32.952 31.823 -0.693 0.000 0.998 116 V HN 0.734 nan 8.190 nan 0.000 0.423 117 N N 2.401 121.043 118.700 -0.096 0.000 2.349 117 N HA 0.212 4.952 4.740 0.000 0.000 0.202 117 N C 0.392 175.883 175.510 -0.032 0.000 1.041 117 N CA 0.772 53.806 53.050 -0.026 0.000 0.970 117 N CB 0.364 38.880 38.487 0.048 0.000 1.173 117 N HN 0.827 nan 8.380 nan 0.000 0.493 118 E N -1.400 118.781 120.200 -0.032 0.000 2.450 118 E HA 0.415 4.765 4.350 0.000 0.000 0.272 118 E C 0.056 176.633 176.600 -0.038 0.000 0.967 118 E CA -0.648 55.736 56.400 -0.025 0.000 0.818 118 E CB 2.404 32.088 29.700 -0.027 0.000 1.401 118 E HN -0.206 nan 8.360 nan 0.000 0.450 119 V N 0.160 120.061 119.914 -0.022 0.000 2.854 119 V HA 0.019 4.139 4.120 0.000 0.000 0.236 119 V C 0.500 176.540 176.094 -0.089 0.000 1.157 119 V CA 1.392 63.672 62.300 -0.033 0.000 1.187 119 V CB -0.233 31.601 31.823 0.018 0.000 0.949 119 V HN 0.740 nan 8.190 nan 0.000 0.488 120 N N -2.579 116.059 118.700 -0.103 0.000 2.070 120 N HA 0.136 4.876 4.740 0.000 0.000 0.284 120 N C 0.755 175.980 175.510 -0.474 0.000 1.046 120 N CA 0.062 52.935 53.050 -0.294 0.000 0.730 120 N CB 0.325 38.609 38.487 -0.337 0.000 1.826 120 N HN 0.333 nan 8.380 nan 0.000 0.704 121 F N 0.622 120.572 119.950 -0.000 0.000 2.129 121 F HA 0.479 5.006 4.527 0.000 0.000 0.234 121 F C 0.498 176.319 175.800 0.035 0.000 1.092 121 F CA -0.138 57.879 58.000 0.028 0.000 1.242 121 F CB -0.351 38.687 39.000 0.064 0.000 1.604 121 F HN -0.255 nan 8.300 nan 0.000 0.527 122 D N 0.109 120.675 120.400 0.277 0.000 2.453 122 D HA 0.205 4.845 4.640 0.000 0.000 0.282 122 D C -0.244 176.122 176.300 0.110 0.000 1.222 122 D CA -0.205 53.891 54.000 0.159 0.000 1.079 122 D CB 0.268 41.149 40.800 0.134 0.000 1.128 122 D HN -0.106 nan 8.370 nan 0.000 0.568 123 K N 0.598 121.050 120.400 0.088 0.000 2.219 123 K HA 0.105 4.425 4.320 0.000 0.000 0.258 123 K C -1.563 175.083 176.600 0.075 0.000 1.008 123 K CA -1.004 55.325 56.287 0.069 0.000 0.928 123 K CB 0.462 33.001 32.500 0.066 0.000 0.983 123 K HN 0.274 nan 8.250 nan 0.000 0.484 124 P HA -0.121 nan 4.420 nan 0.000 0.221 124 P C 0.152 177.545 177.300 0.155 0.000 1.150 124 P CA 1.337 64.472 63.100 0.059 0.000 0.800 124 P CB 0.224 31.881 31.700 -0.072 0.000 0.787 125 E N -0.524 119.771 120.200 0.160 0.000 2.482 125 E HA -0.068 4.282 4.350 0.000 0.000 0.196 125 E C 1.849 178.511 176.600 0.103 0.000 1.047 125 E CA -0.020 56.473 56.400 0.155 0.000 0.869 125 E CB -0.450 29.327 29.700 0.129 0.000 0.836 125 E HN 0.260 nan 8.360 nan 0.000 0.520 126 N N 0.958 119.715 118.700 0.094 0.000 2.457 126 N HA -0.061 4.679 4.740 0.000 0.000 0.180 126 N C 1.508 177.061 175.510 0.072 0.000 1.050 126 N CA 0.538 53.631 53.050 0.073 0.000 0.906 126 N CB 0.192 38.725 38.487 0.076 0.000 0.968 126 N HN 0.089 nan 8.380 nan 0.000 0.445 127 A N 0.811 123.690 122.820 0.098 0.000 2.216 127 A HA -0.097 4.223 4.320 0.000 0.000 0.214 127 A C 2.123 179.750 177.584 0.072 0.000 1.160 127 A CA 0.727 52.821 52.037 0.096 0.000 0.725 127 A CB -0.268 18.807 19.000 0.124 0.000 0.784 127 A HN 0.266 nan 8.150 nan 0.000 0.472 128 R N 0.413 120.951 120.500 0.063 0.000 2.080 128 R HA 0.033 4.373 4.340 0.000 0.000 0.222 128 R C -0.094 176.220 176.300 0.023 0.000 1.107 128 R CA 1.563 57.686 56.100 0.038 0.000 0.980 128 R CB -0.309 30.010 30.300 0.032 0.000 0.879 128 R HN 0.308 nan 8.270 nan 0.000 0.439 129 N N 0.898 119.611 118.700 0.021 0.000 2.920 129 N HA 0.140 4.880 4.740 0.000 0.000 0.310 129 N C -1.306 174.200 175.510 -0.007 0.000 1.384 129 N CA 0.033 53.086 53.050 0.006 0.000 1.083 129 N CB 0.718 39.208 38.487 0.005 0.000 1.389 129 N HN 0.043 nan 8.380 nan 0.000 0.521 130 K N 0.616 121.011 120.400 -0.008 0.000 2.378 130 K HA 0.404 4.724 4.320 0.000 0.000 0.252 130 K C -0.332 176.254 176.600 -0.024 0.000 0.931 130 K CA -0.859 55.407 56.287 -0.035 0.000 0.794 130 K CB 2.230 34.701 32.500 -0.049 0.000 1.181 130 K HN 0.036 nan 8.250 nan 0.000 0.425 131 I N 2.559 123.106 120.570 -0.039 0.000 2.618 131 I HA 0.060 4.230 4.170 0.000 0.000 0.284 131 I C 0.899 177.017 176.117 0.001 0.000 1.146 131 I CA -0.043 61.242 61.300 -0.025 0.000 1.425 131 I CB -0.062 37.913 38.000 -0.042 0.000 1.383 131 I HN 0.326 nan 8.210 nan 0.000 0.562 132 L N 5.417 126.650 121.223 0.018 0.000 2.426 132 L HA 0.079 4.419 4.340 0.000 0.000 0.271 132 L C 1.167 178.084 176.870 0.078 0.000 1.169 132 L CA -0.023 54.853 54.840 0.060 0.000 0.836 132 L CB 0.607 42.698 42.059 0.053 0.000 1.112 132 L HN 0.672 nan 8.230 nan 0.000 0.465 133 F N 2.168 122.109 119.950 -0.016 0.000 2.087 133 F HA -0.286 4.241 4.527 0.000 0.000 0.299 133 F C 2.099 177.885 175.800 -0.022 0.000 1.100 133 F CA 1.983 59.970 58.000 -0.021 0.000 1.226 133 F CB 0.130 39.117 39.000 -0.021 0.000 0.983 133 F HN 0.618 nan 8.300 nan 0.000 0.479 134 E N -0.044 120.209 120.200 0.088 0.000 2.333 134 E HA -0.161 4.189 4.350 0.000 0.000 0.198 134 E C 1.260 177.811 176.600 -0.081 0.000 1.007 134 E CA 0.813 57.209 56.400 -0.007 0.000 0.845 134 E CB -0.549 29.202 29.700 0.086 0.000 0.766 134 E HN 0.563 nan 8.360 nan 0.000 0.507 135 N N 0.278 118.933 118.700 -0.075 0.000 2.236 135 N HA 0.028 4.768 4.740 0.000 0.000 0.196 135 N C 0.042 175.488 175.510 -0.107 0.000 1.114 135 N CA -0.077 52.931 53.050 -0.070 0.000 0.859 135 N CB 0.405 38.871 38.487 -0.034 0.000 0.982 135 N HN 0.063 nan 8.380 nan 0.000 0.493 136 L N 1.925 123.040 121.223 -0.180 0.000 2.410 136 L HA 0.067 4.407 4.340 0.000 0.000 0.273 136 L C 0.838 177.595 176.870 -0.190 0.000 1.152 136 L CA 0.124 54.847 54.840 -0.196 0.000 0.855 136 L CB 0.291 42.182 42.059 -0.280 0.000 1.129 136 L HN 0.090 nan 8.230 nan 0.000 0.463 137 T N 2.898 117.372 114.554 -0.134 0.000 2.752 137 T HA 0.433 4.783 4.350 0.000 0.000 0.295 137 T C -2.450 172.162 174.700 -0.145 0.000 0.923 137 T CA -1.541 60.494 62.100 -0.108 0.000 1.112 137 T CB 0.498 69.325 68.868 -0.068 0.000 0.884 137 T HN 0.324 nan 8.240 nan 0.000 0.525 138 P HA 0.421 nan 4.420 nan 0.000 0.296 138 P C -0.428 176.645 177.300 -0.378 0.000 1.306 138 P CA -0.821 62.094 63.100 -0.307 0.000 0.818 138 P CB 0.970 32.431 31.700 -0.398 0.000 0.969 139 L N 4.346 125.386 121.223 -0.305 0.000 2.349 139 L HA 0.300 4.640 4.340 0.000 0.000 0.275 139 L C 0.930 177.602 176.870 -0.331 0.000 1.115 139 L CA -0.359 54.350 54.840 -0.218 0.000 0.820 139 L CB 0.162 42.155 42.059 -0.111 0.000 1.135 139 L HN 0.385 nan 8.230 nan 0.000 0.445 140 H N 2.199 121.250 119.070 -0.033 0.000 2.466 140 H HA 0.513 5.069 4.556 0.000 0.000 0.338 140 H C -0.118 175.198 175.328 -0.020 0.000 1.091 140 H CA -0.553 55.478 56.048 -0.028 0.000 1.207 140 H CB 1.930 31.676 29.762 -0.027 0.000 1.466 140 H HN 0.751 nan 8.280 nan 0.000 0.493 141 A N 3.118 125.989 122.820 0.085 0.000 2.336 141 A HA 0.210 4.530 4.320 0.000 0.000 0.291 141 A C 0.300 177.913 177.584 0.049 0.000 1.266 141 A CA -0.778 51.287 52.037 0.046 0.000 0.891 141 A CB 0.256 19.268 19.000 0.021 0.000 1.366 141 A HN 0.691 nan 8.150 nan 0.000 0.507 142 N N 1.083 119.803 118.700 0.032 0.000 2.513 142 N HA 0.256 4.996 4.740 0.000 0.000 0.268 142 N C -0.278 175.250 175.510 0.029 0.000 1.180 142 N CA 0.305 53.372 53.050 0.027 0.000 0.948 142 N CB 0.802 39.302 38.487 0.022 0.000 1.083 142 N HN 0.557 nan 8.380 nan 0.000 0.455 143 S N 2.358 118.072 115.700 0.024 0.000 2.485 143 S HA 0.461 4.931 4.470 0.000 0.000 0.312 143 S C 0.057 174.672 174.600 0.025 0.000 1.102 143 S CA -0.737 57.478 58.200 0.024 0.000 1.066 143 S CB 0.156 63.365 63.200 0.015 0.000 1.102 143 S HN 0.408 nan 8.310 nan 0.000 0.519 144 R N 2.158 122.676 120.500 0.031 0.000 2.533 144 R HA 0.373 4.713 4.340 0.000 0.000 0.288 144 R C 0.618 176.944 176.300 0.044 0.000 1.039 144 R CA -0.707 55.413 56.100 0.033 0.000 0.909 144 R CB 1.349 31.668 30.300 0.030 0.000 1.195 144 R HN 0.500 nan 8.270 nan 0.000 0.438 145 L N 1.538 122.789 121.223 0.046 0.000 2.021 145 L HA -0.181 4.159 4.340 0.000 0.000 0.215 145 L C 1.011 177.923 176.870 0.071 0.000 1.074 145 L CA 1.520 56.397 54.840 0.061 0.000 0.760 145 L CB -0.163 41.931 42.059 0.059 0.000 0.889 145 L HN 0.714 nan 8.230 nan 0.000 0.433 146 R N 0.926 121.462 120.500 0.060 0.000 3.264 146 R HA -0.191 4.149 4.340 0.000 0.000 0.251 146 R C -0.214 176.133 176.300 0.078 0.000 0.971 146 R CA 0.166 56.302 56.100 0.061 0.000 0.658 146 R CB -1.168 29.167 30.300 0.058 0.000 1.095 146 R HN 0.443 nan 8.270 nan 0.000 0.443 147 M N 0.234 119.882 119.600 0.081 0.000 2.200 147 M HA 0.331 4.811 4.480 0.000 0.000 0.355 147 M C -0.198 176.153 176.300 0.085 0.000 1.283 147 M CA 0.372 55.734 55.300 0.104 0.000 1.124 147 M CB 1.235 33.895 32.600 0.101 0.000 1.625 147 M HN -0.040 nan 8.290 nan 0.000 0.463 148 E N 3.352 123.614 120.200 0.104 0.000 2.207 148 E HA 0.502 4.852 4.350 0.000 0.000 0.270 148 E C -0.861 175.788 176.600 0.081 0.000 0.927 148 E CA -0.739 55.708 56.400 0.078 0.000 0.799 148 E CB 2.111 31.855 29.700 0.072 0.000 1.172 148 E HN 0.705 nan 8.360 nan 0.000 0.404 149 R N 0.039 120.570 120.500 0.052 0.000 2.528 149 R HA 0.367 4.707 4.340 0.000 0.000 0.271 149 R C 0.713 177.041 176.300 0.047 0.000 1.056 149 R CA -0.461 55.664 56.100 0.041 0.000 1.117 149 R CB 0.595 30.908 30.300 0.022 0.000 1.085 149 R HN 0.518 nan 8.270 nan 0.000 0.530 150 G N 1.122 109.949 108.800 0.044 0.000 2.821 150 G HA2 -0.006 3.954 3.960 0.000 0.000 0.289 150 G HA3 -0.006 3.954 3.960 0.000 0.000 0.289 150 G C -0.047 174.867 174.900 0.024 0.000 0.771 150 G CA -0.439 44.683 45.100 0.037 0.000 1.908 150 G HN 0.687 nan 8.290 nan 0.000 0.539 151 N N 0.817 119.531 118.700 0.023 0.000 2.467 151 N HA 0.297 5.037 4.740 0.000 0.000 0.184 151 N C 0.948 176.466 175.510 0.013 0.000 1.106 151 N CA 0.689 53.749 53.050 0.017 0.000 0.892 151 N CB 0.462 38.960 38.487 0.019 0.000 0.969 151 N HN 0.709 nan 8.380 nan 0.000 0.454 152 G N 0.262 109.070 108.800 0.013 0.000 3.101 152 G HA2 -0.079 3.882 3.960 0.000 0.000 0.672 152 G HA3 -0.079 3.882 3.960 0.000 0.000 0.672 152 G C -0.522 174.384 174.900 0.009 0.000 1.331 152 G CA -0.698 44.407 45.100 0.009 0.000 0.925 152 G HN 0.138 nan 8.290 nan 0.000 0.596 153 S N 1.065 116.768 115.700 0.006 0.000 2.962 153 S HA 0.593 5.063 4.470 0.000 0.000 0.320 153 S C 0.664 175.266 174.600 0.004 0.000 1.186 153 S CA 0.980 59.183 58.200 0.005 0.000 1.180 153 S CB 1.013 64.214 63.200 0.001 0.000 1.491 153 S HN 1.750 nan 8.310 nan 0.000 0.556 154 T N 1.472 116.029 114.554 0.006 0.000 2.589 154 T HA 0.328 4.678 4.350 0.000 0.000 0.261 154 T C 0.643 175.349 174.700 0.008 0.000 0.936 154 T CA -0.328 61.775 62.100 0.005 0.000 1.202 154 T CB 0.156 69.027 68.868 0.004 0.000 1.576 154 T HN 0.403 nan 8.240 nan 0.000 0.464 155 E N 0.612 120.817 120.200 0.008 0.000 2.072 155 E HA -0.105 4.245 4.350 0.000 0.000 0.191 155 E C 1.429 178.040 176.600 0.017 0.000 0.985 155 E CA 1.364 57.772 56.400 0.012 0.000 0.801 155 E CB -0.074 29.632 29.700 0.011 0.000 0.750 155 E HN 0.500 nan 8.360 nan 0.000 0.452 156 D N 0.543 120.952 120.400 0.016 0.000 2.271 156 D HA -0.164 4.476 4.640 0.000 0.000 0.207 156 D C 1.768 178.082 176.300 0.023 0.000 0.983 156 D CA 0.848 54.859 54.000 0.019 0.000 0.878 156 D CB 0.092 40.902 40.800 0.016 0.000 0.920 156 D HN 0.096 nan 8.370 nan 0.000 0.479 157 L N 0.269 121.506 121.223 0.022 0.000 2.200 157 L HA -0.023 4.317 4.340 0.000 0.000 0.200 157 L C 2.512 179.399 176.870 0.029 0.000 1.072 157 L CA 1.261 56.116 54.840 0.026 0.000 0.787 157 L CB -0.653 41.419 42.059 0.021 0.000 0.957 157 L HN 0.015 nan 8.230 nan 0.000 0.459 158 T N -3.613 110.957 114.554 0.027 0.000 3.055 158 T HA 0.059 4.409 4.350 0.000 0.000 0.265 158 T C 1.727 176.450 174.700 0.038 0.000 1.111 158 T CA 0.685 62.804 62.100 0.031 0.000 1.118 158 T CB -0.328 68.557 68.868 0.027 0.000 0.909 158 T HN 0.204 nan 8.240 nan 0.000 0.501 159 A N 1.902 124.744 122.820 0.036 0.000 2.016 159 A HA 0.166 4.486 4.320 0.000 0.000 0.217 159 A C 2.477 180.087 177.584 0.043 0.000 1.162 159 A CA 0.472 52.534 52.037 0.041 0.000 0.662 159 A CB -0.404 18.616 19.000 0.035 0.000 0.812 159 A HN 0.474 nan 8.150 nan 0.000 0.450 160 R N -0.678 119.846 120.500 0.040 0.000 2.275 160 R HA 0.055 4.395 4.340 0.000 0.000 0.199 160 R C 1.427 177.754 176.300 0.045 0.000 0.989 160 R CA 0.907 57.032 56.100 0.042 0.000 1.016 160 R CB -0.018 30.307 30.300 0.041 0.000 0.918 160 R HN 0.410 nan 8.270 nan 0.000 0.473 161 V N 0.468 120.410 119.914 0.046 0.000 2.825 161 V HA -0.063 4.057 4.120 0.000 0.000 0.246 161 V C 1.942 178.065 176.094 0.049 0.000 1.068 161 V CA 0.899 63.228 62.300 0.049 0.000 1.088 161 V CB -0.147 31.706 31.823 0.049 0.000 0.733 161 V HN 0.233 nan 8.190 nan 0.000 0.468 162 L N 0.414 121.669 121.223 0.054 0.000 2.353 162 L HA -0.145 4.195 4.340 0.000 0.000 0.220 162 L C 2.148 179.051 176.870 0.056 0.000 1.133 162 L CA 1.213 56.093 54.840 0.066 0.000 0.798 162 L CB -0.403 41.706 42.059 0.083 0.000 0.922 162 L HN 0.343 nan 8.230 nan 0.000 0.445 163 D N -0.009 120.418 120.400 0.046 0.000 2.310 163 D HA -0.118 4.522 4.640 0.000 0.000 0.212 163 D C 1.975 178.290 176.300 0.024 0.000 0.965 163 D CA 0.944 54.967 54.000 0.037 0.000 0.879 163 D CB 0.188 41.011 40.800 0.037 0.000 0.921 163 D HN 0.284 nan 8.370 nan 0.000 0.510 164 L N -0.761 120.475 121.223 0.023 0.000 2.567 164 L HA 0.256 4.597 4.340 0.000 0.000 0.225 164 L C 1.973 178.833 176.870 -0.017 0.000 1.119 164 L CA 0.459 55.305 54.840 0.009 0.000 0.871 164 L CB 0.015 42.088 42.059 0.023 0.000 1.036 164 L HN -0.013 nan 8.230 nan 0.000 0.459 165 A N -0.222 122.583 122.820 -0.024 0.000 2.140 165 A HA 0.086 4.406 4.320 0.000 0.000 0.209 165 A C 1.336 178.806 177.584 -0.190 0.000 1.181 165 A CA 0.156 52.133 52.037 -0.100 0.000 0.824 165 A CB 0.013 18.982 19.000 -0.052 0.000 0.879 165 A HN 0.355 nan 8.150 nan 0.000 0.480 166 S N 0.644 116.311 115.700 -0.055 0.000 2.560 166 S HA 0.220 4.690 4.470 0.000 0.000 0.284 166 S C -1.397 173.177 174.600 -0.042 0.000 1.327 166 S CA -0.594 57.601 58.200 -0.009 0.000 1.055 166 S CB 0.493 63.722 63.200 0.048 0.000 0.868 166 S HN 0.134 nan 8.310 nan 0.000 0.506 167 P HA -0.247 nan 4.420 nan 0.000 0.222 167 P C 1.334 178.624 177.300 -0.017 0.000 1.155 167 P CA 1.600 64.690 63.100 -0.017 0.000 0.890 167 P CB -0.198 31.515 31.700 0.021 0.000 0.790 168 I N -1.486 119.082 120.570 -0.003 0.000 2.142 168 I HA -0.121 4.049 4.170 0.000 0.000 0.240 168 I C 1.998 178.110 176.117 -0.009 0.000 1.078 168 I CA 1.869 63.168 61.300 -0.002 0.000 1.343 168 I CB -1.063 36.942 38.000 0.008 0.000 1.046 168 I HN -0.030 nan 8.210 nan 0.000 0.405 169 G N 1.847 110.641 108.800 -0.010 0.000 4.294 169 G HA2 0.308 4.268 3.960 0.000 0.000 0.301 169 G HA3 0.308 4.268 3.960 0.000 0.000 0.301 169 G C 0.148 175.035 174.900 -0.022 0.000 1.321 169 G CA -0.446 44.648 45.100 -0.011 0.000 1.190 169 G HN 0.063 nan 8.290 nan 0.000 0.600 170 R N -0.156 120.323 120.500 -0.035 0.000 2.500 170 R HA 0.497 4.837 4.340 0.000 0.000 0.275 170 R C 0.967 177.241 176.300 -0.043 0.000 1.051 170 R CA 0.474 56.548 56.100 -0.044 0.000 1.088 170 R CB 1.164 31.431 30.300 -0.055 0.000 1.063 170 R HN 0.406 nan 8.270 nan 0.000 0.511 171 G N 1.785 110.560 108.800 -0.041 0.000 2.248 171 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 171 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 171 G C -0.290 174.577 174.900 -0.055 0.000 1.085 171 G CA -0.161 44.910 45.100 -0.048 0.000 0.845 171 G HN 0.520 nan 8.290 nan 0.000 0.494 172 Q N -1.301 118.470 119.800 -0.049 0.000 2.496 172 Q HA 0.635 4.975 4.340 0.000 0.000 0.286 172 Q C 0.101 176.047 176.000 -0.090 0.000 1.103 172 Q CA -1.097 54.675 55.803 -0.052 0.000 0.813 172 Q CB 1.755 30.482 28.738 -0.017 0.000 1.444 172 Q HN 0.346 nan 8.270 nan 0.000 0.443 173 R N 0.324 120.750 120.500 -0.124 0.000 2.278 173 R HA 0.378 4.718 4.340 0.000 0.000 0.322 173 R C -0.275 176.068 176.300 0.071 0.000 1.058 173 R CA -0.379 55.572 56.100 -0.250 0.000 0.991 173 R CB 0.968 30.898 30.300 -0.617 0.000 1.140 173 R HN 0.614 nan 8.270 nan 0.000 0.518 174 G N 2.559 111.456 108.800 0.161 0.000 2.353 174 G HA2 0.412 4.372 3.960 0.000 0.000 0.284 174 G HA3 0.412 4.372 3.960 0.000 0.000 0.284 174 G C -1.125 173.975 174.900 0.333 0.000 1.172 174 G CA -0.347 44.882 45.100 0.215 0.000 0.854 174 G HN 0.319 nan 8.290 nan 0.000 0.485 175 L N 3.194 124.564 121.223 0.245 0.000 2.376 175 L HA 0.612 4.952 4.340 0.000 0.000 0.275 175 L C -0.665 176.232 176.870 0.046 0.000 0.987 175 L CA -0.779 54.148 54.840 0.145 0.000 0.828 175 L CB 1.623 43.768 42.059 0.143 0.000 1.249 175 L HN 0.457 nan 8.230 nan 0.000 0.409 176 I N 6.102 126.666 120.570 -0.010 0.000 2.330 176 I HA 0.321 4.491 4.170 0.000 0.000 0.286 176 I C -0.279 175.760 176.117 -0.131 0.000 1.025 176 I CA -0.858 60.410 61.300 -0.053 0.000 1.197 176 I CB 1.436 39.418 38.000 -0.030 0.000 1.358 176 I HN 0.234 nan 8.210 nan 0.000 0.467 177 V N 5.636 125.413 119.914 -0.228 0.000 2.637 177 V HA 0.534 4.654 4.120 0.000 0.000 0.296 177 V C 0.577 176.529 176.094 -0.236 0.000 1.046 177 V CA -0.065 62.025 62.300 -0.351 0.000 1.066 177 V CB 1.015 32.397 31.823 -0.735 0.000 0.968 177 V HN 0.858 nan 8.190 nan 0.000 0.483 178 A N 7.578 130.268 122.820 -0.217 0.000 2.456 178 A HA 0.805 5.125 4.320 0.000 0.000 0.288 178 A C -2.864 174.639 177.584 -0.135 0.000 1.042 178 A CA -1.326 50.628 52.037 -0.138 0.000 0.738 178 A CB 1.853 20.789 19.000 -0.106 0.000 1.266 178 A HN 0.591 nan 8.150 nan 0.000 0.407 179 P HA 0.480 nan 4.420 nan 0.000 0.277 179 P C -2.792 174.466 177.300 -0.070 0.000 1.271 179 P CA -1.568 61.482 63.100 -0.083 0.000 0.795 179 P CB -0.396 31.270 31.700 -0.056 0.000 1.101 180 P HA 0.132 nan 4.420 nan 0.000 0.271 180 P C -0.606 176.666 177.300 -0.045 0.000 1.216 180 P CA 0.177 63.244 63.100 -0.056 0.000 0.771 180 P CB -0.072 31.597 31.700 -0.052 0.000 0.864 181 K N 1.525 121.899 120.400 -0.044 0.000 3.619 181 K HA -0.128 4.192 4.320 0.000 0.000 0.275 181 K C 0.061 176.642 176.600 -0.031 0.000 0.993 181 K CA 0.609 56.874 56.287 -0.036 0.000 0.787 181 K CB -1.968 30.513 32.500 -0.032 0.000 1.431 181 K HN 0.582 nan 8.250 nan 0.000 0.451 182 A N 0.714 123.514 122.820 -0.032 0.000 2.606 182 A HA 0.523 4.843 4.320 0.000 0.000 0.290 182 A C 1.125 178.696 177.584 -0.022 0.000 1.174 182 A CA 0.482 52.504 52.037 -0.025 0.000 0.958 182 A CB 0.462 19.446 19.000 -0.027 0.000 1.194 182 A HN 1.065 nan 8.150 nan 0.000 0.526 183 G N 1.505 110.291 108.800 -0.023 0.000 2.323 183 G HA2 -0.371 3.589 3.960 0.000 0.000 0.292 183 G HA3 -0.371 3.589 3.960 0.000 0.000 0.292 183 G C 0.881 175.770 174.900 -0.019 0.000 1.040 183 G CA 1.037 46.126 45.100 -0.019 0.000 0.942 183 G HN 0.980 nan 8.290 nan 0.000 0.506 184 K N -1.098 119.287 120.400 -0.026 0.000 2.025 184 K HA -0.102 4.218 4.320 0.000 0.000 0.207 184 K C 2.522 179.111 176.600 -0.020 0.000 1.049 184 K CA 2.030 58.301 56.287 -0.026 0.000 0.933 184 K CB -0.758 31.718 32.500 -0.040 0.000 0.714 184 K HN 0.522 nan 8.250 nan 0.000 0.438 185 T N 0.242 114.783 114.554 -0.021 0.000 2.746 185 T HA -0.111 4.239 4.350 0.000 0.000 0.267 185 T C 2.065 176.759 174.700 -0.009 0.000 1.039 185 T CA 1.322 63.412 62.100 -0.015 0.000 1.142 185 T CB -0.285 68.573 68.868 -0.018 0.000 0.866 185 T HN 0.065 nan 8.240 nan 0.000 0.444 186 M N 1.231 120.824 119.600 -0.011 0.000 2.082 186 M HA 0.053 4.533 4.480 0.000 0.000 0.258 186 M C 2.437 178.735 176.300 -0.004 0.000 1.069 186 M CA 1.352 56.648 55.300 -0.008 0.000 1.102 186 M CB -1.476 31.118 32.600 -0.010 0.000 1.336 186 M HN 0.348 nan 8.290 nan 0.000 0.404 187 L N 0.046 121.267 121.223 -0.003 0.000 2.056 187 L HA -0.166 4.174 4.340 0.000 0.000 0.207 187 L C 2.375 179.249 176.870 0.008 0.000 1.078 187 L CA 1.096 55.938 54.840 0.003 0.000 0.749 187 L CB -0.329 41.732 42.059 0.002 0.000 0.901 187 L HN 0.124 nan 8.230 nan 0.000 0.433 188 L N -0.051 121.175 121.223 0.004 0.000 2.083 188 L HA -0.214 4.126 4.340 0.000 0.000 0.209 188 L C 2.590 179.469 176.870 0.016 0.000 1.083 188 L CA 1.745 56.591 54.840 0.010 0.000 0.752 188 L CB -0.579 41.482 42.059 0.003 0.000 0.899 188 L HN 0.386 nan 8.230 nan 0.000 0.433 189 Q N -0.925 118.882 119.800 0.011 0.000 2.002 189 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 189 Q C 2.154 178.164 176.000 0.017 0.000 0.988 189 Q CA 1.934 57.744 55.803 0.013 0.000 0.843 189 Q CB -0.419 28.323 28.738 0.005 0.000 0.908 189 Q HN 0.560 nan 8.270 nan 0.000 0.420 190 N N 0.248 118.955 118.700 0.012 0.000 2.192 190 N HA -0.183 4.557 4.740 0.000 0.000 0.188 190 N C 1.682 177.208 175.510 0.026 0.000 1.013 190 N CA 0.880 53.938 53.050 0.013 0.000 0.863 190 N CB 0.111 38.602 38.487 0.007 0.000 0.990 190 N HN 0.188 nan 8.380 nan 0.000 0.430 191 I N 1.303 121.891 120.570 0.031 0.000 2.163 191 I HA -0.176 3.994 4.170 0.000 0.000 0.240 191 I C 2.621 178.770 176.117 0.053 0.000 1.081 191 I CA 0.870 62.196 61.300 0.043 0.000 1.353 191 I CB -1.691 36.334 38.000 0.041 0.000 1.054 191 I HN 0.065 nan 8.210 nan 0.000 0.407 192 A N 0.382 123.231 122.820 0.048 0.000 1.908 192 A HA -0.303 4.017 4.320 0.000 0.000 0.218 192 A C 2.298 179.922 177.584 0.066 0.000 1.181 192 A CA 2.255 54.325 52.037 0.056 0.000 0.627 192 A CB -0.768 18.260 19.000 0.046 0.000 0.818 192 A HN 0.473 nan 8.150 nan 0.000 0.445 193 Q N 0.197 120.031 119.800 0.056 0.000 2.084 193 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 193 Q C 2.211 178.267 176.000 0.094 0.000 0.978 193 Q CA 2.237 58.079 55.803 0.064 0.000 0.844 193 Q CB -0.463 28.289 28.738 0.024 0.000 0.898 193 Q HN 0.572 nan 8.270 nan 0.000 0.426 194 S N 0.359 116.107 115.700 0.079 0.000 2.351 194 S HA -0.152 4.318 4.470 0.000 0.000 0.220 194 S C 1.787 176.469 174.600 0.137 0.000 1.035 194 S CA 1.402 59.660 58.200 0.097 0.000 1.031 194 S CB -0.450 62.797 63.200 0.079 0.000 0.928 194 S HN 0.406 nan 8.310 nan 0.000 0.433 195 I N 2.205 122.856 120.570 0.135 0.000 2.145 195 I HA -0.239 3.932 4.170 0.000 0.000 0.244 195 I C 2.683 178.896 176.117 0.161 0.000 1.075 195 I CA 1.682 63.083 61.300 0.167 0.000 1.332 195 I CB -1.901 36.168 38.000 0.116 0.000 1.033 195 I HN 0.269 nan 8.210 nan 0.000 0.410 196 A N -0.864 122.036 122.820 0.133 0.000 1.969 196 A HA -0.209 4.111 4.320 0.000 0.000 0.218 196 A C 2.127 179.780 177.584 0.115 0.000 1.169 196 A CA 1.060 53.167 52.037 0.116 0.000 0.635 196 A CB -0.820 18.248 19.000 0.114 0.000 0.810 196 A HN 0.475 nan 8.150 nan 0.000 0.445 197 Y N -0.323 119.988 120.300 0.019 0.000 2.468 197 Y HA 0.159 4.709 4.550 0.000 0.000 0.268 197 Y C 1.457 177.333 175.900 -0.039 0.000 1.177 197 Y CA 0.373 58.470 58.100 -0.005 0.000 1.265 197 Y CB 0.265 38.722 38.460 -0.004 0.000 1.103 197 Y HN 0.375 nan 8.280 nan 0.000 0.522 198 N N -1.924 116.787 118.700 0.018 0.000 2.557 198 N HA 0.051 4.791 4.740 0.000 0.000 0.217 198 N C -0.613 174.656 175.510 -0.401 0.000 1.062 198 N CA 0.530 53.471 53.050 -0.182 0.000 0.863 198 N CB 0.360 38.745 38.487 -0.170 0.000 1.390 198 N HN 0.072 nan 8.380 nan 0.000 0.445 199 H N 0.608 119.683 119.070 0.009 0.000 2.736 199 H HA 0.260 4.816 4.556 0.000 0.000 0.271 199 H C -1.773 173.551 175.328 -0.008 0.000 1.184 199 H CA -1.359 54.690 56.048 0.001 0.000 1.378 199 H CB 1.887 31.657 29.762 0.014 0.000 1.428 199 H HN 0.171 nan 8.280 nan 0.000 0.500 200 P HA -0.147 nan 4.420 nan 0.000 0.221 200 P C 0.783 178.108 177.300 0.042 0.000 1.150 200 P CA 1.024 64.132 63.100 0.014 0.000 0.800 200 P CB 0.334 32.016 31.700 -0.030 0.000 0.787 201 D N -0.976 119.462 120.400 0.064 0.000 2.219 201 D HA -0.095 4.545 4.640 0.000 0.000 0.205 201 D C 0.609 176.946 176.300 0.062 0.000 0.970 201 D CA 0.270 54.307 54.000 0.061 0.000 0.851 201 D CB -0.991 39.848 40.800 0.064 0.000 0.943 201 D HN 0.060 nan 8.370 nan 0.000 0.488 202 C N 0.563 119.909 119.300 0.077 0.000 2.539 202 C HA 0.421 4.881 4.460 0.000 0.000 0.392 202 C C 0.218 175.239 174.990 0.052 0.000 1.269 202 C CA -0.810 58.240 59.018 0.054 0.000 2.250 202 C CB 0.819 28.587 27.740 0.045 0.000 2.584 202 C HN 0.168 nan 8.230 nan 0.000 0.589 203 V N 6.067 126.005 119.914 0.041 0.000 2.318 203 V HA 0.253 4.373 4.120 0.000 0.000 0.271 203 V C 0.024 176.143 176.094 0.042 0.000 1.030 203 V CA -0.296 62.029 62.300 0.041 0.000 0.844 203 V CB 0.822 32.667 31.823 0.038 0.000 1.015 203 V HN 0.644 nan 8.190 nan 0.000 0.460 204 L N 5.478 126.730 121.223 0.048 0.000 2.375 204 L HA 0.607 4.947 4.340 0.000 0.000 0.271 204 L C -0.097 176.805 176.870 0.053 0.000 1.107 204 L CA 0.320 55.191 54.840 0.052 0.000 0.806 204 L CB 1.195 43.289 42.059 0.059 0.000 1.146 204 L HN 0.737 nan 8.230 nan 0.000 0.447 205 M N 5.042 124.678 119.600 0.060 0.000 2.297 205 M HA 0.313 4.793 4.480 0.000 0.000 0.241 205 M C -1.619 174.729 176.300 0.080 0.000 1.106 205 M CA -0.355 54.987 55.300 0.070 0.000 0.809 205 M CB 0.884 33.527 32.600 0.071 0.000 2.236 205 M HN 0.274 nan 8.290 nan 0.000 0.362 206 V N 3.609 123.564 119.914 0.069 0.000 2.479 206 V HA 0.211 4.331 4.120 0.000 0.000 0.281 206 V C -0.347 175.791 176.094 0.072 0.000 1.031 206 V CA -0.309 62.030 62.300 0.066 0.000 1.038 206 V CB 0.990 32.843 31.823 0.049 0.000 0.981 206 V HN 0.619 nan 8.190 nan 0.000 0.478 207 L N 7.819 129.089 121.223 0.079 0.000 2.325 207 L HA 0.654 4.994 4.340 0.000 0.000 0.281 207 L C -0.742 176.152 176.870 0.040 0.000 1.004 207 L CA -0.003 54.885 54.840 0.080 0.000 0.823 207 L CB 1.389 43.523 42.059 0.125 0.000 1.236 207 L HN 0.524 nan 8.230 nan 0.000 0.415 208 L N 6.243 127.485 121.223 0.031 0.000 2.341 208 L HA 0.619 4.959 4.340 0.000 0.000 0.278 208 L C -0.711 176.160 176.870 0.002 0.000 1.005 208 L CA -0.565 54.279 54.840 0.006 0.000 0.818 208 L CB 1.935 44.002 42.059 0.012 0.000 1.259 208 L HN 0.532 nan 8.230 nan 0.000 0.418 209 I N 1.972 122.514 120.570 -0.047 0.000 2.465 209 I HA 0.246 4.416 4.170 0.000 0.000 0.291 209 I C -0.404 175.610 176.117 -0.172 0.000 1.014 209 I CA -0.324 60.923 61.300 -0.089 0.000 1.093 209 I CB 1.857 39.765 38.000 -0.153 0.000 1.267 209 I HN 0.669 nan 8.210 nan 0.000 0.431 210 D N 3.698 123.958 120.400 -0.235 0.000 2.803 210 D HA -0.232 4.408 4.640 0.000 0.000 0.233 210 D C -0.467 175.822 176.300 -0.017 0.000 1.182 210 D CA 1.032 54.896 54.000 -0.227 0.000 0.726 210 D CB -0.182 40.287 40.800 -0.552 0.000 0.987 210 D HN 0.544 nan 8.370 nan 0.000 0.412 211 E N 0.013 120.258 120.200 0.075 0.000 2.339 211 E HA 0.573 4.923 4.350 0.000 0.000 0.262 211 E C -0.391 176.323 176.600 0.191 0.000 0.934 211 E CA -0.791 55.653 56.400 0.072 0.000 0.802 211 E CB 0.961 30.677 29.700 0.026 0.000 1.275 211 E HN 0.234 nan 8.360 nan 0.000 0.427 212 R N 2.446 123.014 120.500 0.114 0.000 2.623 212 R HA 0.113 4.453 4.340 0.000 0.000 0.271 212 R C -1.687 174.712 176.300 0.165 0.000 1.043 212 R CA -0.924 55.279 56.100 0.172 0.000 1.083 212 R CB 0.123 30.429 30.300 0.011 0.000 0.974 212 R HN 0.436 nan 8.270 nan 0.000 0.436 213 P HA -0.215 nan 4.420 nan 0.000 0.218 213 P C 0.485 177.823 177.300 0.062 0.000 1.148 213 P CA 1.234 64.398 63.100 0.105 0.000 0.822 213 P CB 0.234 31.992 31.700 0.098 0.000 0.784 214 E N 0.302 120.537 120.200 0.058 0.000 2.112 214 E HA -0.147 4.203 4.350 0.000 0.000 0.190 214 E C 1.713 178.325 176.600 0.021 0.000 0.979 214 E CA 1.021 57.440 56.400 0.031 0.000 0.814 214 E CB -1.040 28.674 29.700 0.023 0.000 0.762 214 E HN 0.387 nan 8.360 nan 0.000 0.460 215 E N 0.939 121.152 120.200 0.021 0.000 2.265 215 E HA -0.086 4.264 4.350 0.000 0.000 0.196 215 E C 2.102 178.710 176.600 0.014 0.000 0.996 215 E CA 0.881 57.287 56.400 0.011 0.000 0.832 215 E CB 0.111 29.813 29.700 0.004 0.000 0.756 215 E HN 0.077 nan 8.360 nan 0.000 0.491 216 V N 0.498 120.426 119.914 0.022 0.000 2.379 216 V HA -0.164 3.956 4.120 0.000 0.000 0.243 216 V C 2.232 178.333 176.094 0.012 0.000 1.035 216 V CA 1.789 64.101 62.300 0.019 0.000 1.035 216 V CB -0.461 31.377 31.823 0.025 0.000 0.673 216 V HN 0.266 nan 8.190 nan 0.000 0.457 217 T N -0.073 114.488 114.554 0.011 0.000 2.684 217 T HA -0.291 4.059 4.350 0.000 0.000 0.267 217 T C 1.820 176.523 174.700 0.005 0.000 1.036 217 T CA 2.089 64.193 62.100 0.006 0.000 1.148 217 T CB -0.236 68.636 68.868 0.006 0.000 0.863 217 T HN 0.620 nan 8.240 nan 0.000 0.436 218 E N 0.379 120.582 120.200 0.006 0.000 2.049 218 E HA -0.231 4.119 4.350 0.000 0.000 0.198 218 E C 2.175 178.778 176.600 0.005 0.000 1.007 218 E CA 1.465 57.867 56.400 0.004 0.000 0.809 218 E CB -0.220 29.481 29.700 0.002 0.000 0.749 218 E HN 0.301 nan 8.360 nan 0.000 0.450 219 M N 0.773 120.378 119.600 0.007 0.000 2.117 219 M HA -0.193 4.287 4.480 0.000 0.000 0.262 219 M C 1.994 178.301 176.300 0.011 0.000 1.065 219 M CA 1.762 57.068 55.300 0.010 0.000 1.114 219 M CB -0.105 32.503 32.600 0.012 0.000 1.361 219 M HN 0.119 nan 8.290 nan 0.000 0.408 220 Q N -0.740 119.064 119.800 0.007 0.000 2.181 220 Q HA -0.182 4.158 4.340 0.000 0.000 0.205 220 Q C 2.023 178.027 176.000 0.005 0.000 0.980 220 Q CA 1.622 57.427 55.803 0.004 0.000 0.862 220 Q CB -0.091 28.645 28.738 -0.004 0.000 0.905 220 Q HN 0.574 nan 8.270 nan 0.000 0.429 221 R N -0.493 120.011 120.500 0.005 0.000 2.223 221 R HA 0.089 4.429 4.340 0.000 0.000 0.198 221 R C 2.033 178.339 176.300 0.011 0.000 0.984 221 R CA 0.011 56.115 56.100 0.006 0.000 1.018 221 R CB 0.115 30.416 30.300 0.003 0.000 0.945 221 R HN 0.164 nan 8.270 nan 0.000 0.479 222 L N 0.990 122.220 121.223 0.011 0.000 2.217 222 L HA 0.064 4.404 4.340 0.000 0.000 0.211 222 L C 0.087 176.971 176.870 0.023 0.000 1.107 222 L CA 1.376 56.223 54.840 0.012 0.000 0.783 222 L CB 0.273 42.338 42.059 0.009 0.000 0.919 222 L HN -0.103 nan 8.230 nan 0.000 0.442 223 V N -0.304 119.627 119.914 0.028 0.000 2.588 223 V HA 0.200 4.320 4.120 0.000 0.000 0.304 223 V C 0.943 177.060 176.094 0.038 0.000 1.042 223 V CA -0.746 61.579 62.300 0.041 0.000 0.877 223 V CB 2.041 33.890 31.823 0.043 0.000 0.996 223 V HN 0.075 nan 8.190 nan 0.000 0.425 224 K N 2.331 122.760 120.400 0.048 0.000 2.486 224 K HA 0.095 4.415 4.320 0.000 0.000 0.194 224 K C 1.203 177.820 176.600 0.029 0.000 1.033 224 K CA 0.731 57.040 56.287 0.037 0.000 1.004 224 K CB 0.099 32.625 32.500 0.044 0.000 0.798 224 K HN 0.932 nan 8.250 nan 0.000 0.495 225 G N 0.733 109.555 108.800 0.036 0.000 2.529 225 G HA2 -0.092 3.868 3.960 0.000 0.000 0.234 225 G HA3 -0.092 3.868 3.960 0.000 0.000 0.234 225 G C -0.878 174.038 174.900 0.027 0.000 1.527 225 G CA -0.351 44.769 45.100 0.034 0.000 1.062 225 G HN 0.309 nan 8.290 nan 0.000 0.558 226 E N -1.038 119.182 120.200 0.033 0.000 2.133 226 E HA 0.474 4.824 4.350 0.000 0.000 0.274 226 E C -1.282 175.340 176.600 0.037 0.000 0.930 226 E CA -0.476 55.943 56.400 0.032 0.000 0.770 226 E CB 1.510 31.238 29.700 0.047 0.000 1.104 226 E HN 0.073 nan 8.360 nan 0.000 0.403 227 V N 5.178 125.104 119.914 0.020 0.000 2.409 227 V HA 0.377 4.497 4.120 0.000 0.000 0.291 227 V C -0.508 175.590 176.094 0.007 0.000 1.020 227 V CA -0.746 61.567 62.300 0.022 0.000 0.848 227 V CB 1.702 33.533 31.823 0.014 0.000 0.990 227 V HN 0.478 nan 8.190 nan 0.000 0.430 228 V N 3.504 123.441 119.914 0.038 0.000 2.588 228 V HA 0.973 5.093 4.120 0.000 0.000 0.304 228 V C 0.035 176.160 176.094 0.051 0.000 1.042 228 V CA -0.415 61.907 62.300 0.036 0.000 0.877 228 V CB 1.682 33.584 31.823 0.132 0.000 0.996 228 V HN 1.059 nan 8.190 nan 0.000 0.425 229 A N 3.025 125.865 122.820 0.034 0.000 2.594 229 A HA 0.912 5.232 4.320 0.000 0.000 0.295 229 A C -0.484 177.130 177.584 0.051 0.000 1.071 229 A CA -0.402 51.661 52.037 0.044 0.000 0.685 229 A CB 2.139 21.158 19.000 0.031 0.000 1.285 229 A HN 1.164 nan 8.150 nan 0.000 0.405 230 S N 0.592 116.344 115.700 0.086 0.000 2.473 230 S HA 0.718 5.188 4.470 0.000 0.000 0.307 230 S C 0.176 174.861 174.600 0.142 0.000 1.094 230 S CA 0.054 58.325 58.200 0.117 0.000 1.070 230 S CB 1.000 64.332 63.200 0.220 0.000 1.019 230 S HN 1.447 nan 8.310 nan 0.000 0.480 231 T N 0.612 115.220 114.554 0.091 0.000 2.813 231 T HA 0.299 4.649 4.350 0.000 0.000 0.297 231 T C 1.055 175.844 174.700 0.148 0.000 1.036 231 T CA -0.452 61.701 62.100 0.089 0.000 1.044 231 T CB -0.071 68.782 68.868 -0.026 0.000 0.993 231 T HN 0.779 nan 8.240 nan 0.000 0.535 232 F N 0.504 120.495 119.950 0.069 0.000 2.259 232 F HA 0.041 4.568 4.527 0.000 0.000 0.298 232 F C 1.635 177.484 175.800 0.082 0.000 1.088 232 F CA 0.712 58.753 58.000 0.068 0.000 1.358 232 F CB -0.726 38.281 39.000 0.012 0.000 1.040 232 F HN 0.561 nan 8.300 nan 0.000 0.505 233 D N 0.774 120.589 120.400 -0.975 0.000 2.355 233 D HA -0.040 4.600 4.640 0.000 0.000 0.253 233 D C -0.241 175.890 176.300 -0.281 0.000 1.187 233 D CA 0.186 53.776 54.000 -0.684 0.000 0.900 233 D CB -0.463 39.856 40.800 -0.802 0.000 0.915 233 D HN 0.554 nan 8.370 nan 0.000 0.516 234 E N 1.087 121.193 120.200 -0.155 0.000 2.263 234 E HA 0.368 4.718 4.350 0.000 0.000 0.264 234 E C -2.418 174.075 176.600 -0.179 0.000 0.923 234 E CA -2.094 54.205 56.400 -0.168 0.000 0.802 234 E CB 2.136 31.713 29.700 -0.205 0.000 1.228 234 E HN 0.066 nan 8.360 nan 0.000 0.417 235 P HA 0.077 nan 4.420 nan 0.000 0.276 235 P C -0.026 177.102 177.300 -0.286 0.000 1.261 235 P CA -0.048 62.955 63.100 -0.163 0.000 0.800 235 P CB 0.870 32.500 31.700 -0.117 0.000 1.066 236 A N 1.490 124.266 122.820 -0.072 0.000 1.883 236 A HA -0.193 4.127 4.320 0.000 0.000 0.217 236 A C 2.274 179.792 177.584 -0.109 0.000 1.186 236 A CA 2.470 54.517 52.037 0.017 0.000 0.624 236 A CB -1.902 17.131 19.000 0.054 0.000 0.822 236 A HN 0.605 nan 8.150 nan 0.000 0.444 237 S N -0.200 115.437 115.700 -0.106 0.000 2.390 237 S HA -0.345 4.125 4.470 0.000 0.000 0.234 237 S C 2.021 176.535 174.600 -0.143 0.000 1.063 237 S CA 2.113 60.254 58.200 -0.099 0.000 1.108 237 S CB -0.458 62.699 63.200 -0.073 0.000 0.975 237 S HN 0.684 nan 8.310 nan 0.000 0.442 238 R N 1.049 121.411 120.500 -0.231 0.000 2.073 238 R HA -0.107 4.233 4.340 0.000 0.000 0.234 238 R C 2.263 178.440 176.300 -0.205 0.000 1.134 238 R CA 1.730 57.688 56.100 -0.236 0.000 0.952 238 R CB -0.635 29.479 30.300 -0.309 0.000 0.850 238 R HN 0.554 nan 8.270 nan 0.000 0.433 239 H N -0.444 118.572 119.070 -0.090 0.000 2.290 239 H HA -0.106 4.450 4.556 0.000 0.000 0.298 239 H C 2.169 177.384 175.328 -0.189 0.000 1.087 239 H CA 1.839 57.814 56.048 -0.120 0.000 1.291 239 H CB -0.720 28.962 29.762 -0.133 0.000 1.369 239 H HN 0.089 nan 8.280 nan 0.000 0.492 240 V N 1.486 121.300 119.914 -0.167 0.000 2.233 240 V HA -0.294 3.826 4.120 0.000 0.000 0.247 240 V C 2.769 178.776 176.094 -0.144 0.000 1.050 240 V CA 2.202 64.281 62.300 -0.369 0.000 1.010 240 V CB -0.726 30.822 31.823 -0.459 0.000 0.637 240 V HN 0.421 nan 8.190 nan 0.000 0.444 241 Q N -0.250 119.500 119.800 -0.082 0.000 2.096 241 Q HA -0.250 4.090 4.340 0.000 0.000 0.208 241 Q C 2.232 178.241 176.000 0.015 0.000 0.993 241 Q CA 2.812 58.601 55.803 -0.023 0.000 0.862 241 Q CB -0.238 28.485 28.738 -0.025 0.000 0.915 241 Q HN 0.533 nan 8.270 nan 0.000 0.416 242 V N 0.968 120.901 119.914 0.032 0.000 2.295 242 V HA -0.263 3.857 4.120 0.000 0.000 0.246 242 V C 2.481 178.645 176.094 0.116 0.000 1.049 242 V CA 1.837 64.197 62.300 0.100 0.000 1.024 242 V CB -1.159 30.727 31.823 0.105 0.000 0.648 242 V HN 0.525 nan 8.190 nan 0.000 0.447 243 A N -0.454 122.422 122.820 0.094 0.000 1.902 243 A HA -0.197 4.123 4.320 0.000 0.000 0.217 243 A C 2.178 179.979 177.584 0.361 0.000 1.181 243 A CA 1.620 53.781 52.037 0.207 0.000 0.623 243 A CB -0.432 18.568 19.000 -0.001 0.000 0.818 243 A HN 0.558 nan 8.150 nan 0.000 0.443 244 E N -0.340 119.990 120.200 0.216 0.000 2.033 244 E HA -0.235 4.115 4.350 0.000 0.000 0.199 244 E C 2.042 178.669 176.600 0.045 0.000 1.011 244 E CA 1.491 57.987 56.400 0.159 0.000 0.815 244 E CB -0.515 29.242 29.700 0.094 0.000 0.755 244 E HN 0.496 nan 8.360 nan 0.000 0.451 245 M N 0.573 120.160 119.600 -0.021 0.000 2.195 245 M HA -0.139 4.341 4.480 0.000 0.000 0.260 245 M C 2.395 178.590 176.300 -0.175 0.000 1.066 245 M CA 0.927 56.121 55.300 -0.177 0.000 1.089 245 M CB -0.908 31.498 32.600 -0.323 0.000 1.377 245 M HN -0.032 nan 8.290 nan 0.000 0.411 246 V N -0.184 119.723 119.914 -0.013 0.000 2.256 246 V HA -0.204 3.916 4.120 0.000 0.000 0.240 246 V C 2.277 178.334 176.094 -0.062 0.000 1.036 246 V CA 1.382 63.699 62.300 0.029 0.000 1.008 246 V CB -0.575 31.353 31.823 0.174 0.000 0.648 246 V HN 0.265 nan 8.190 nan 0.000 0.453 247 I N 0.086 120.595 120.570 -0.102 0.000 2.399 247 I HA -0.204 3.966 4.170 0.000 0.000 0.254 247 I C 2.408 178.339 176.117 -0.311 0.000 1.146 247 I CA 1.556 62.634 61.300 -0.371 0.000 1.412 247 I CB -0.305 37.221 38.000 -0.790 0.000 1.076 247 I HN 0.327 nan 8.210 nan 0.000 0.432 248 E N 0.340 120.418 120.200 -0.204 0.000 2.016 248 E HA -0.259 4.091 4.350 0.000 0.000 0.190 248 E C 2.160 178.646 176.600 -0.189 0.000 0.985 248 E CA 1.110 57.393 56.400 -0.196 0.000 0.802 248 E CB -0.505 29.114 29.700 -0.135 0.000 0.762 248 E HN 0.498 nan 8.360 nan 0.000 0.448 249 K N 0.942 121.247 120.400 -0.158 0.000 2.044 249 K HA -0.192 4.128 4.320 0.000 0.000 0.210 249 K C 2.130 178.662 176.600 -0.113 0.000 1.049 249 K CA 1.616 57.829 56.287 -0.122 0.000 0.927 249 K CB -0.173 32.262 32.500 -0.108 0.000 0.713 249 K HN 0.066 nan 8.250 nan 0.000 0.443 250 A N 1.349 124.088 122.820 -0.135 0.000 1.917 250 A HA -0.240 4.080 4.320 0.000 0.000 0.219 250 A C 1.980 179.454 177.584 -0.183 0.000 1.182 250 A CA 2.090 54.047 52.037 -0.132 0.000 0.633 250 A CB -0.481 18.426 19.000 -0.154 0.000 0.819 250 A HN 0.401 nan 8.150 nan 0.000 0.448 251 K N -1.270 118.915 120.400 -0.358 0.000 2.057 251 K HA -0.150 4.170 4.320 0.000 0.000 0.207 251 K C 2.360 178.874 176.600 -0.144 0.000 1.049 251 K CA 1.558 57.497 56.287 -0.580 0.000 0.931 251 K CB -0.154 31.732 32.500 -1.023 0.000 0.714 251 K HN 0.263 nan 8.250 nan 0.000 0.440 252 R N 0.864 121.318 120.500 -0.077 0.000 2.096 252 R HA -0.043 4.297 4.340 0.000 0.000 0.235 252 R C 2.030 178.423 176.300 0.155 0.000 1.127 252 R CA 1.029 57.169 56.100 0.068 0.000 0.968 252 R CB -0.409 29.904 30.300 0.022 0.000 0.861 252 R HN 0.102 nan 8.270 nan 0.000 0.440 253 L N -0.137 121.123 121.223 0.062 0.000 2.131 253 L HA -0.119 4.221 4.340 0.000 0.000 0.210 253 L C 2.087 179.041 176.870 0.140 0.000 1.092 253 L CA 1.370 56.259 54.840 0.082 0.000 0.759 253 L CB -0.762 41.316 42.059 0.032 0.000 0.903 253 L HN 0.110 nan 8.230 nan 0.000 0.435 254 V N -0.306 119.690 119.914 0.137 0.000 2.358 254 V HA -0.223 3.897 4.120 0.000 0.000 0.246 254 V C 2.270 178.470 176.094 0.177 0.000 1.047 254 V CA 1.162 63.563 62.300 0.170 0.000 1.035 254 V CB -0.471 31.513 31.823 0.268 0.000 0.658 254 V HN 0.433 nan 8.190 nan 0.000 0.452 255 E N -0.528 119.806 120.200 0.222 0.000 2.333 255 E HA -0.216 4.134 4.350 0.000 0.000 0.200 255 E C 1.012 177.597 176.600 -0.025 0.000 1.010 255 E CA 1.091 57.568 56.400 0.128 0.000 0.841 255 E CB -0.118 29.672 29.700 0.151 0.000 0.757 255 E HN 0.746 nan 8.360 nan 0.000 0.508 256 H N -0.249 118.848 119.070 0.044 0.000 2.503 256 H HA 0.249 4.805 4.556 0.000 0.000 0.296 256 H C -0.507 174.807 175.328 -0.023 0.000 1.097 256 H CA -0.269 55.784 56.048 0.009 0.000 1.055 256 H CB 0.141 29.936 29.762 0.057 0.000 1.580 256 H HN -0.037 nan 8.280 nan 0.000 0.546 257 K N 0.451 120.883 120.400 0.053 0.000 3.069 257 K HA -0.182 4.138 4.320 0.000 0.000 0.267 257 K C -0.427 176.192 176.600 0.031 0.000 1.082 257 K CA 0.490 56.786 56.287 0.015 0.000 0.782 257 K CB -0.665 31.817 32.500 -0.029 0.000 1.230 257 K HN 0.199 nan 8.250 nan 0.000 0.488 258 K N 1.338 121.778 120.400 0.066 0.000 2.156 258 K HA 0.237 4.557 4.320 0.000 0.000 0.254 258 K C -0.341 176.287 176.600 0.046 0.000 0.950 258 K CA -0.606 55.717 56.287 0.060 0.000 0.849 258 K CB 1.144 33.696 32.500 0.086 0.000 1.100 258 K HN 0.025 nan 8.250 nan 0.000 0.434 259 D N 1.958 122.376 120.400 0.030 0.000 2.280 259 D HA 0.237 4.877 4.640 0.000 0.000 0.243 259 D C -0.283 176.027 176.300 0.017 0.000 1.129 259 D CA -0.268 53.740 54.000 0.013 0.000 0.848 259 D CB 1.324 42.119 40.800 -0.010 0.000 1.107 259 D HN -0.006 nan 8.370 nan 0.000 0.471 260 V N 2.986 122.910 119.914 0.017 0.000 2.656 260 V HA 0.505 4.625 4.120 0.000 0.000 0.307 260 V C 0.158 176.260 176.094 0.013 0.000 1.051 260 V CA -0.855 61.456 62.300 0.018 0.000 0.893 260 V CB 2.074 33.908 31.823 0.017 0.000 0.999 260 V HN 0.357 nan 8.190 nan 0.000 0.426 261 I N 4.845 125.427 120.570 0.021 0.000 2.447 261 I HA 0.442 4.612 4.170 0.000 0.000 0.287 261 I C -0.972 175.175 176.117 0.050 0.000 1.023 261 I CA -0.583 60.734 61.300 0.029 0.000 1.083 261 I CB 1.944 39.960 38.000 0.027 0.000 1.245 261 I HN 0.322 nan 8.210 nan 0.000 0.434 262 I N 6.872 127.481 120.570 0.065 0.000 2.312 262 I HA 0.235 4.405 4.170 0.000 0.000 0.291 262 I C -0.320 175.870 176.117 0.122 0.000 1.031 262 I CA -0.573 60.791 61.300 0.107 0.000 1.293 262 I CB 1.267 39.358 38.000 0.151 0.000 1.403 262 I HN 0.336 nan 8.210 nan 0.000 0.484 263 L N 8.339 129.626 121.223 0.107 0.000 2.283 263 L HA 0.440 4.780 4.340 0.000 0.000 0.281 263 L C -0.585 176.340 176.870 0.092 0.000 1.033 263 L CA -0.395 54.502 54.840 0.094 0.000 0.848 263 L CB 0.987 43.087 42.059 0.069 0.000 1.226 263 L HN 0.457 nan 8.230 nan 0.000 0.429 264 L N 4.200 125.481 121.223 0.097 0.000 2.307 264 L HA 0.450 4.790 4.340 0.000 0.000 0.284 264 L C -0.546 176.320 176.870 -0.007 0.000 1.023 264 L CA -0.455 54.418 54.840 0.054 0.000 0.810 264 L CB 1.639 43.739 42.059 0.068 0.000 1.231 264 L HN 0.453 nan 8.230 nan 0.000 0.423 265 D N 3.472 123.854 120.400 -0.030 0.000 2.317 265 D HA 0.249 4.889 4.640 0.000 0.000 0.234 265 D C -0.414 175.825 176.300 -0.101 0.000 1.112 265 D CA 0.609 54.575 54.000 -0.057 0.000 0.840 265 D CB 0.976 41.752 40.800 -0.041 0.000 1.078 265 D HN 0.604 nan 8.370 nan 0.000 0.486 266 S N 3.573 119.196 115.700 -0.128 0.000 3.598 266 S HA -0.164 4.306 4.470 0.000 0.000 0.602 266 S C 1.232 175.701 174.600 -0.219 0.000 0.614 266 S CA -0.034 58.066 58.200 -0.166 0.000 1.417 266 S CB -1.173 61.939 63.200 -0.147 0.000 0.922 266 S HN 0.606 nan 8.310 nan 0.000 0.924 267 I N 3.392 123.787 120.570 -0.291 0.000 2.315 267 I HA -0.158 4.012 4.170 0.000 0.000 0.248 267 I C 2.383 178.304 176.117 -0.326 0.000 1.117 267 I CA 1.759 62.818 61.300 -0.402 0.000 1.404 267 I CB -0.472 37.114 38.000 -0.691 0.000 1.071 267 I HN 0.766 nan 8.210 nan 0.000 0.419 268 T N 0.389 114.781 114.554 -0.269 0.000 2.597 268 T HA -0.291 4.059 4.350 0.000 0.000 0.267 268 T C 2.000 176.624 174.700 -0.127 0.000 1.053 268 T CA 1.579 63.582 62.100 -0.163 0.000 1.165 268 T CB -0.291 68.502 68.868 -0.125 0.000 0.863 268 T HN 0.148 nan 8.240 nan 0.000 0.427 269 R N 0.667 121.076 120.500 -0.151 0.000 2.080 269 R HA 0.016 4.356 4.340 0.000 0.000 0.236 269 R C 2.284 178.483 176.300 -0.168 0.000 1.137 269 R CA 0.980 56.981 56.100 -0.165 0.000 0.943 269 R CB -1.310 28.867 30.300 -0.205 0.000 0.846 269 R HN 0.323 nan 8.270 nan 0.000 0.431 270 L N 0.235 121.349 121.223 -0.181 0.000 1.989 270 L HA -0.128 4.212 4.340 0.000 0.000 0.211 270 L C 2.007 178.882 176.870 0.007 0.000 1.071 270 L CA 2.409 57.156 54.840 -0.154 0.000 0.749 270 L CB -1.156 40.769 42.059 -0.224 0.000 0.890 270 L HN 0.226 nan 8.230 nan 0.000 0.431 271 A N -0.560 122.278 122.820 0.030 0.000 1.883 271 A HA -0.268 4.052 4.320 0.000 0.000 0.217 271 A C 2.557 180.215 177.584 0.124 0.000 1.186 271 A CA 1.943 54.064 52.037 0.140 0.000 0.624 271 A CB -0.734 18.308 19.000 0.070 0.000 0.822 271 A HN 0.510 nan 8.150 nan 0.000 0.444 272 R N -0.567 119.957 120.500 0.040 0.000 2.091 272 R HA -0.158 4.182 4.340 0.000 0.000 0.238 272 R C 2.392 178.724 176.300 0.054 0.000 1.136 272 R CA 1.406 57.528 56.100 0.037 0.000 0.959 272 R CB -0.435 29.862 30.300 -0.005 0.000 0.856 272 R HN 0.516 nan 8.270 nan 0.000 0.437 273 A N 0.358 123.193 122.820 0.026 0.000 1.834 273 A HA -0.221 4.099 4.320 0.000 0.000 0.216 273 A C 1.884 179.510 177.584 0.069 0.000 1.203 273 A CA 1.488 53.548 52.037 0.038 0.000 0.621 273 A CB -1.219 17.782 19.000 0.002 0.000 0.841 273 A HN 0.413 nan 8.150 nan 0.000 0.446 274 Y N 0.832 121.158 120.300 0.044 0.000 2.108 274 Y HA -0.342 4.208 4.550 0.000 0.000 0.274 274 Y C 2.516 178.448 175.900 0.053 0.000 1.229 274 Y CA 1.887 60.017 58.100 0.050 0.000 1.129 274 Y CB -0.670 37.821 38.460 0.051 0.000 0.946 274 Y HN 0.582 nan 8.280 nan 0.000 0.509 275 N N -0.509 118.325 118.700 0.223 0.000 2.137 275 N HA -0.213 4.527 4.740 0.000 0.000 0.190 275 N C 1.798 177.372 175.510 0.107 0.000 1.017 275 N CA 2.185 55.319 53.050 0.141 0.000 0.859 275 N CB -0.195 38.357 38.487 0.107 0.000 1.002 275 N HN 0.547 nan 8.380 nan 0.000 0.428 276 T N -2.153 112.458 114.554 0.095 0.000 3.067 276 T HA 0.090 4.440 4.350 0.000 0.000 0.257 276 T C 1.993 176.735 174.700 0.071 0.000 1.105 276 T CA 0.538 62.681 62.100 0.072 0.000 1.104 276 T CB -0.030 68.874 68.868 0.059 0.000 0.925 276 T HN -0.014 nan 8.240 nan 0.000 0.498 277 V N 1.280 121.247 119.914 0.089 0.000 2.331 277 V HA 0.133 4.253 4.120 0.000 0.000 0.242 277 V C 1.618 177.773 176.094 0.103 0.000 1.034 277 V CA 0.320 62.670 62.300 0.083 0.000 1.027 277 V CB -0.385 31.481 31.823 0.072 0.000 0.667 277 V HN 0.357 nan 8.190 nan 0.000 0.457 278 V N 2.582 122.581 119.914 0.141 0.000 2.681 278 V HA 0.001 4.121 4.120 0.000 0.000 0.306 278 V C -1.892 174.252 176.094 0.084 0.000 1.077 278 V CA -0.796 61.579 62.300 0.124 0.000 1.224 278 V CB -0.127 31.773 31.823 0.129 0.000 0.879 278 V HN 0.431 nan 8.190 nan 0.000 0.494 279 P HA 0.039 nan 4.420 nan 0.000 0.258 279 P C -0.240 177.089 177.300 0.047 0.000 1.172 279 P CA 0.214 63.346 63.100 0.053 0.000 0.762 279 P CB 0.285 32.014 31.700 0.048 0.000 0.764 280 A N 3.330 126.175 122.820 0.042 0.000 2.618 280 A HA 0.340 4.660 4.320 0.000 0.000 0.293 280 A C 0.433 178.035 177.584 0.030 0.000 1.413 280 A CA 0.712 52.771 52.037 0.036 0.000 1.074 280 A CB -0.692 18.327 19.000 0.033 0.000 1.087 280 A HN 0.447 nan 8.150 nan 0.000 0.553 281 S N 0.027 115.744 115.700 0.029 0.000 2.685 281 S HA 0.817 5.288 4.470 0.000 0.000 0.282 281 S C 1.181 175.793 174.600 0.020 0.000 1.159 281 S CA 0.196 58.409 58.200 0.023 0.000 0.833 281 S CB 1.683 64.896 63.200 0.022 0.000 1.151 281 S HN 2.001 nan 8.310 nan 0.000 0.485 282 G N 1.152 109.961 108.800 0.015 0.000 2.708 282 G HA2 -0.377 3.583 3.960 0.000 0.000 0.229 282 G HA3 -0.377 3.583 3.960 0.000 0.000 0.229 282 G C 0.561 175.468 174.900 0.012 0.000 1.236 282 G CA 1.273 46.380 45.100 0.011 0.000 0.749 282 G HN 0.963 nan 8.290 nan 0.000 0.515 283 K N -1.575 118.834 120.400 0.016 0.000 3.584 283 K HA -0.197 4.123 4.320 0.000 0.000 0.300 283 K C 0.444 177.053 176.600 0.015 0.000 1.285 283 K CA 1.126 57.423 56.287 0.016 0.000 1.008 283 K CB -1.531 30.977 32.500 0.013 0.000 1.271 283 K HN 0.935 nan 8.250 nan 0.000 0.447 284 V N 3.313 123.235 119.914 0.014 0.000 2.364 284 V HA 0.123 4.243 4.120 0.000 0.000 0.252 284 V C 0.277 176.381 176.094 0.016 0.000 1.075 284 V CA 0.386 62.693 62.300 0.012 0.000 1.033 284 V CB 0.235 32.063 31.823 0.009 0.000 1.116 284 V HN 0.115 nan 8.190 nan 0.000 0.488 285 L N 5.428 126.662 121.223 0.017 0.000 2.264 285 L HA 0.394 4.734 4.340 0.000 0.000 0.287 285 L C 0.564 177.445 176.870 0.019 0.000 1.039 285 L CA -0.321 54.531 54.840 0.021 0.000 0.829 285 L CB 1.196 43.268 42.059 0.022 0.000 1.211 285 L HN 0.565 nan 8.230 nan 0.000 0.427 286 T N -0.519 114.047 114.554 0.020 0.000 3.316 286 T HA 0.470 4.820 4.350 0.000 0.000 0.341 286 T C 1.209 175.923 174.700 0.022 0.000 1.397 286 T CA 0.068 62.179 62.100 0.018 0.000 1.085 286 T CB 0.972 69.849 68.868 0.015 0.000 1.160 286 T HN 0.945 nan 8.240 nan 0.000 0.694 287 G N 1.520 110.333 108.800 0.022 0.000 2.336 287 G HA2 -0.094 3.866 3.960 0.000 0.000 0.233 287 G HA3 -0.094 3.866 3.960 0.000 0.000 0.233 287 G C 0.737 175.652 174.900 0.026 0.000 1.053 287 G CA -0.029 45.086 45.100 0.024 0.000 0.625 287 G HN 1.675 nan 8.290 nan 0.000 0.511 288 G N -1.827 106.991 108.800 0.029 0.000 4.111 288 G HA2 0.442 4.402 3.960 0.000 0.000 0.216 288 G HA3 0.442 4.402 3.960 0.000 0.000 0.216 288 G C 0.018 174.940 174.900 0.035 0.000 0.822 288 G CA 1.080 46.198 45.100 0.030 0.000 0.845 288 G HN 1.813 nan 8.290 nan 0.000 0.533 289 V N 3.440 123.378 119.914 0.039 0.000 2.417 289 V HA 0.570 4.690 4.120 0.000 0.000 0.291 289 V C -0.753 175.365 176.094 0.041 0.000 1.024 289 V CA -0.628 61.700 62.300 0.046 0.000 0.861 289 V CB 1.500 33.357 31.823 0.057 0.000 0.985 289 V HN 0.371 nan 8.190 nan 0.000 0.436 290 D N 5.620 126.046 120.400 0.043 0.000 2.424 290 D HA 0.119 4.759 4.640 0.000 0.000 0.244 290 D C 0.969 177.290 176.300 0.036 0.000 1.134 290 D CA 0.291 54.312 54.000 0.036 0.000 0.881 290 D CB 2.135 42.957 40.800 0.038 0.000 1.191 290 D HN 0.659 nan 8.370 nan 0.000 0.445 291 A N 3.239 126.074 122.820 0.025 0.000 2.076 291 A HA -0.258 4.062 4.320 0.000 0.000 0.220 291 A C 1.884 179.481 177.584 0.020 0.000 1.160 291 A CA 1.232 53.281 52.037 0.018 0.000 0.653 291 A CB -0.652 18.352 19.000 0.007 0.000 0.801 291 A HN 0.648 nan 8.150 nan 0.000 0.455 292 N N -0.362 118.353 118.700 0.024 0.000 2.494 292 N HA 0.115 4.855 4.740 0.000 0.000 0.182 292 N C 1.484 177.024 175.510 0.050 0.000 1.076 292 N CA 1.019 54.084 53.050 0.026 0.000 0.908 292 N CB -0.202 38.298 38.487 0.022 0.000 0.967 292 N HN 0.383 nan 8.380 nan 0.000 0.449 293 A N 0.051 122.904 122.820 0.055 0.000 1.874 293 A HA 0.075 4.395 4.320 0.000 0.000 0.214 293 A C 1.983 179.591 177.584 0.040 0.000 1.189 293 A CA 0.557 52.631 52.037 0.061 0.000 0.615 293 A CB -0.622 18.430 19.000 0.086 0.000 0.830 293 A HN 0.281 nan 8.150 nan 0.000 0.443 294 L N -0.387 120.871 121.223 0.059 0.000 2.447 294 L HA -0.213 4.127 4.340 0.000 0.000 0.225 294 L C 2.446 179.337 176.870 0.035 0.000 1.148 294 L CA 1.220 56.098 54.840 0.063 0.000 0.808 294 L CB -0.630 41.454 42.059 0.041 0.000 0.928 294 L HN 0.617 nan 8.230 nan 0.000 0.448 295 H N 0.286 119.319 119.070 -0.060 0.000 2.357 295 H HA -0.101 4.455 4.556 0.000 0.000 0.301 295 H C 2.210 177.488 175.328 -0.083 0.000 1.082 295 H CA 1.118 57.127 56.048 -0.064 0.000 1.342 295 H CB 0.355 30.087 29.762 -0.051 0.000 1.389 295 H HN 0.202 nan 8.280 nan 0.000 0.511 296 R N -0.129 120.184 120.500 -0.312 0.000 2.081 296 R HA -0.066 4.274 4.340 0.000 0.000 0.235 296 R C -0.680 175.377 176.300 -0.406 0.000 1.131 296 R CA 1.131 56.899 56.100 -0.553 0.000 0.960 296 R CB -1.476 28.175 30.300 -1.082 0.000 0.856 296 R HN 0.487 nan 8.270 nan 0.000 0.436 297 P HA -0.029 nan 4.420 nan 0.000 0.218 297 P C 0.970 178.531 177.300 0.436 0.000 1.152 297 P CA 1.123 64.327 63.100 0.174 0.000 0.826 297 P CB -0.006 31.849 31.700 0.258 0.000 0.790 298 K N -0.241 120.333 120.400 0.290 0.000 2.032 298 K HA -0.154 4.166 4.320 0.000 0.000 0.209 298 K C 2.416 179.110 176.600 0.157 0.000 1.048 298 K CA 1.190 57.564 56.287 0.146 0.000 0.927 298 K CB -0.291 32.122 32.500 -0.145 0.000 0.712 298 K HN -0.032 nan 8.250 nan 0.000 0.441 299 R N 0.365 120.838 120.500 -0.044 0.000 2.081 299 R HA -0.137 4.203 4.340 0.000 0.000 0.235 299 R C 2.196 178.564 176.300 0.112 0.000 1.131 299 R CA 1.357 57.419 56.100 -0.062 0.000 0.960 299 R CB -0.348 29.780 30.300 -0.286 0.000 0.856 299 R HN 0.190 nan 8.270 nan 0.000 0.436 300 F N 0.158 120.142 119.950 0.057 0.000 2.126 300 F HA -0.261 4.266 4.527 0.000 0.000 0.299 300 F C 1.933 177.865 175.800 0.221 0.000 1.096 300 F CA 1.719 59.799 58.000 0.133 0.000 1.255 300 F CB -0.277 38.830 39.000 0.179 0.000 0.997 300 F HN 0.042 nan 8.300 nan 0.000 0.479 301 F N 0.096 120.294 119.950 0.413 0.000 2.149 301 F HA 0.075 4.602 4.527 0.000 0.000 0.294 301 F C 2.378 178.292 175.800 0.191 0.000 1.095 301 F CA 1.099 59.306 58.000 0.346 0.000 1.276 301 F CB -0.697 38.570 39.000 0.445 0.000 1.023 301 F HN -0.089 nan 8.300 nan 0.000 0.480 302 G N -0.431 108.459 108.800 0.150 0.000 2.625 302 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 302 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 302 G C 1.625 176.525 174.900 -0.000 0.000 1.132 302 G CA 0.563 45.668 45.100 0.009 0.000 0.782 302 G HN 0.517 nan 8.290 nan 0.000 0.538 303 A N 0.826 123.653 122.820 0.011 0.000 1.972 303 A HA 0.440 4.760 4.320 0.000 0.000 0.219 303 A C 1.922 179.557 177.584 0.084 0.000 1.169 303 A CA 1.107 53.177 52.037 0.056 0.000 0.635 303 A CB -0.601 18.346 19.000 -0.087 0.000 0.810 303 A HN 0.978 nan 8.150 nan 0.000 0.446 304 A N 0.474 123.270 122.820 -0.040 0.000 2.584 304 A HA 0.404 4.724 4.320 0.000 0.000 0.239 304 A C 0.654 178.219 177.584 -0.032 0.000 1.043 304 A CA 0.830 52.837 52.037 -0.051 0.000 0.756 304 A CB -0.230 18.674 19.000 -0.160 0.000 0.963 304 A HN 0.906 nan 8.150 nan 0.000 0.511 305 R N 1.056 121.545 120.500 -0.019 0.000 2.728 305 R HA 0.491 4.831 4.340 0.000 0.000 0.274 305 R C -1.572 174.675 176.300 -0.088 0.000 1.032 305 R CA -0.963 55.088 56.100 -0.082 0.000 0.866 305 R CB 0.809 31.031 30.300 -0.130 0.000 1.263 305 R HN 0.527 nan 8.270 nan 0.000 0.475 306 N N 0.619 119.234 118.700 -0.142 0.000 2.372 306 N HA 0.408 5.148 4.740 0.000 0.000 0.291 306 N C -1.326 174.089 175.510 -0.159 0.000 1.024 306 N CA -0.621 52.355 53.050 -0.123 0.000 0.873 306 N CB 2.217 40.640 38.487 -0.107 0.000 1.206 306 N HN 0.484 nan 8.380 nan 0.000 0.486 307 V N 3.063 122.904 119.914 -0.122 0.000 2.472 307 V HA 0.263 4.383 4.120 0.000 0.000 0.290 307 V C 1.594 177.629 176.094 -0.099 0.000 1.037 307 V CA -0.590 61.632 62.300 -0.130 0.000 0.908 307 V CB 1.571 33.322 31.823 -0.119 0.000 0.985 307 V HN 0.776 nan 8.190 nan 0.000 0.454 308 E N 2.288 122.430 120.200 -0.098 0.000 2.106 308 E HA -0.180 4.170 4.350 0.000 0.000 0.192 308 E C 1.633 178.197 176.600 -0.060 0.000 0.984 308 E CA 1.448 57.805 56.400 -0.071 0.000 0.806 308 E CB 0.287 29.949 29.700 -0.064 0.000 0.750 308 E HN 0.864 nan 8.360 nan 0.000 0.458 309 E N -0.621 119.539 120.200 -0.066 0.000 2.150 309 E HA 0.048 4.398 4.350 0.000 0.000 0.193 309 E C 0.448 177.017 176.600 -0.053 0.000 0.985 309 E CA 0.669 57.033 56.400 -0.059 0.000 0.814 309 E CB 0.355 30.016 29.700 -0.066 0.000 0.752 309 E HN 0.272 nan 8.360 nan 0.000 0.466 310 G N -0.967 107.802 108.800 -0.052 0.000 2.306 310 G HA2 0.401 4.361 3.960 0.000 0.000 0.340 310 G HA3 0.401 4.361 3.960 0.000 0.000 0.340 310 G C -0.414 174.471 174.900 -0.026 0.000 1.630 310 G CA -0.584 44.492 45.100 -0.039 0.000 0.937 310 G HN 0.522 nan 8.290 nan 0.000 0.693 311 G N -0.633 108.158 108.800 -0.015 0.000 2.629 311 G HA2 0.513 4.473 3.960 0.000 0.000 0.686 311 G HA3 0.513 4.473 3.960 0.000 0.000 0.686 311 G C -0.371 174.527 174.900 -0.002 0.000 1.232 311 G CA 0.246 45.350 45.100 0.006 0.000 0.803 311 G HN 1.889 nan 8.290 nan 0.000 0.638 312 S N -0.608 115.098 115.700 0.010 0.000 2.548 312 S HA 0.791 5.261 4.470 0.000 0.000 0.286 312 S C -0.905 173.710 174.600 0.024 0.000 1.098 312 S CA -0.638 57.562 58.200 -0.000 0.000 0.930 312 S CB 1.924 65.111 63.200 -0.022 0.000 1.070 312 S HN 1.570 nan 8.310 nan 0.000 0.480 313 L N 2.762 124.001 121.223 0.026 0.000 2.446 313 L HA 0.689 5.029 4.340 0.000 0.000 0.268 313 L C -0.696 176.173 176.870 -0.001 0.000 0.975 313 L CA 0.200 55.059 54.840 0.032 0.000 0.848 313 L CB 1.666 43.783 42.059 0.096 0.000 1.225 313 L HN 0.735 nan 8.230 nan 0.000 0.410 314 T N 5.837 120.386 114.554 -0.008 0.000 2.881 314 T HA 0.661 5.011 4.350 0.000 0.000 0.291 314 T C -0.707 173.998 174.700 0.008 0.000 0.990 314 T CA -0.301 61.789 62.100 -0.017 0.000 0.976 314 T CB 0.446 69.305 68.868 -0.017 0.000 0.970 314 T HN 0.436 nan 8.240 nan 0.000 0.438 315 I N 6.099 126.669 120.570 0.000 0.000 2.339 315 I HA 0.437 4.607 4.170 0.000 0.000 0.290 315 I C -0.252 175.966 176.117 0.168 0.000 0.994 315 I CA -1.058 60.298 61.300 0.093 0.000 1.191 315 I CB 1.423 39.502 38.000 0.132 0.000 1.343 315 I HN 0.484 nan 8.210 nan 0.000 0.458 316 I N 5.789 126.463 120.570 0.174 0.000 2.321 316 I HA 0.639 4.809 4.170 0.000 0.000 0.291 316 I C 0.349 176.583 176.117 0.195 0.000 0.998 316 I CA -0.333 61.076 61.300 0.181 0.000 1.227 316 I CB 1.014 39.080 38.000 0.110 0.000 1.368 316 I HN 0.592 nan 8.210 nan 0.000 0.466 317 A N 4.772 127.714 122.820 0.203 0.000 2.498 317 A HA 0.849 5.169 4.320 0.000 0.000 0.298 317 A C -0.148 177.412 177.584 -0.040 0.000 1.075 317 A CA -0.522 51.554 52.037 0.065 0.000 0.714 317 A CB 1.631 20.640 19.000 0.016 0.000 1.299 317 A HN 0.712 nan 8.150 nan 0.000 0.407 318 T N -0.692 113.804 114.554 -0.095 0.000 2.859 318 T HA 0.743 5.093 4.350 0.000 0.000 0.281 318 T C -0.141 174.452 174.700 -0.179 0.000 1.005 318 T CA -0.026 62.005 62.100 -0.116 0.000 1.025 318 T CB 1.627 70.441 68.868 -0.091 0.000 0.977 318 T HN 1.699 nan 8.240 nan 0.000 0.458 319 A N 4.266 126.980 122.820 -0.177 0.000 2.273 319 A HA 0.610 4.930 4.320 0.000 0.000 0.315 319 A C 0.043 177.504 177.584 -0.205 0.000 1.256 319 A CA -0.902 51.021 52.037 -0.190 0.000 0.851 319 A CB 0.335 19.261 19.000 -0.124 0.000 1.172 319 A HN 0.862 nan 8.150 nan 0.000 0.508 320 L N 3.613 124.732 121.223 -0.172 0.000 2.410 320 L HA 0.328 4.668 4.340 0.000 0.000 0.273 320 L C 0.011 176.775 176.870 -0.176 0.000 1.144 320 L CA 0.738 55.486 54.840 -0.154 0.000 0.863 320 L CB 0.287 42.274 42.059 -0.121 0.000 1.140 320 L HN 0.622 nan 8.230 nan 0.000 0.463 321 I N 2.788 123.245 120.570 -0.189 0.000 2.934 321 I HA 0.209 4.379 4.170 0.000 0.000 0.306 321 I C 0.207 176.251 176.117 -0.121 0.000 1.110 321 I CA -0.540 60.637 61.300 -0.205 0.000 1.019 321 I CB 2.111 39.907 38.000 -0.340 0.000 1.227 321 I HN 0.563 nan 8.210 nan 0.000 0.434 322 D N 2.568 122.916 120.400 -0.087 0.000 2.708 322 D HA -0.168 4.472 4.640 0.000 0.000 0.236 322 D C 1.110 177.382 176.300 -0.047 0.000 1.146 322 D CA 1.279 55.247 54.000 -0.052 0.000 0.662 322 D CB -0.319 40.453 40.800 -0.048 0.000 1.059 322 D HN 0.817 nan 8.370 nan 0.000 0.428 323 T N -3.325 111.201 114.554 -0.047 0.000 3.100 323 T HA 0.347 4.697 4.350 0.000 0.000 0.253 323 T C 1.653 176.336 174.700 -0.029 0.000 1.118 323 T CA 0.914 62.988 62.100 -0.043 0.000 1.058 323 T CB 0.436 69.275 68.868 -0.048 0.000 0.953 323 T HN 0.895 nan 8.240 nan 0.000 0.515 324 G N 0.634 109.422 108.800 -0.020 0.000 2.176 324 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 324 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 324 G C -0.004 174.893 174.900 -0.006 0.000 1.024 324 G CA 0.233 45.327 45.100 -0.011 0.000 0.755 324 G HN 0.924 nan 8.290 nan 0.000 0.507 325 S N -0.967 114.731 115.700 -0.004 0.000 2.473 325 S HA 0.580 5.050 4.470 0.000 0.000 0.307 325 S C 1.566 176.174 174.600 0.013 0.000 1.094 325 S CA -0.205 57.996 58.200 0.003 0.000 1.070 325 S CB 0.981 64.180 63.200 -0.002 0.000 1.019 325 S HN 0.307 nan 8.310 nan 0.000 0.480 326 K N 3.305 123.715 120.400 0.017 0.000 2.113 326 K HA -0.161 4.159 4.320 0.000 0.000 0.208 326 K C 1.777 178.397 176.600 0.033 0.000 1.047 326 K CA 1.721 58.022 56.287 0.025 0.000 0.928 326 K CB -0.185 32.329 32.500 0.022 0.000 0.716 326 K HN 0.656 nan 8.250 nan 0.000 0.446 327 M N 0.686 120.305 119.600 0.031 0.000 2.062 327 M HA -0.166 4.314 4.480 0.000 0.000 0.259 327 M C 1.519 177.848 176.300 0.048 0.000 1.076 327 M CA 1.682 57.006 55.300 0.039 0.000 1.122 327 M CB -0.358 32.262 32.600 0.033 0.000 1.312 327 M HN 0.009 nan 8.290 nan 0.000 0.412 328 D N 0.351 120.770 120.400 0.032 0.000 2.191 328 D HA -0.204 4.436 4.640 0.000 0.000 0.195 328 D C 1.903 178.247 176.300 0.074 0.000 1.003 328 D CA 1.285 55.303 54.000 0.029 0.000 0.867 328 D CB -0.286 40.509 40.800 -0.008 0.000 0.926 328 D HN 0.334 nan 8.370 nan 0.000 0.450 329 E N 0.282 120.529 120.200 0.077 0.000 2.001 329 E HA -0.116 4.234 4.350 0.000 0.000 0.195 329 E C 2.565 179.256 176.600 0.152 0.000 1.002 329 E CA 0.562 57.039 56.400 0.127 0.000 0.819 329 E CB -0.801 28.952 29.700 0.088 0.000 0.769 329 E HN 0.170 nan 8.360 nan 0.000 0.454 330 V N 2.696 122.668 119.914 0.097 0.000 2.278 330 V HA -0.259 3.861 4.120 0.000 0.000 0.251 330 V C 2.487 178.638 176.094 0.095 0.000 1.062 330 V CA 1.652 63.999 62.300 0.077 0.000 1.038 330 V CB -0.514 31.343 31.823 0.057 0.000 0.646 330 V HN 0.306 nan 8.190 nan 0.000 0.447 331 I N -0.799 119.843 120.570 0.119 0.000 2.361 331 I HA -0.242 3.928 4.170 0.000 0.000 0.251 331 I C 2.332 178.592 176.117 0.237 0.000 1.133 331 I CA 2.057 63.457 61.300 0.166 0.000 1.413 331 I CB -0.477 37.599 38.000 0.128 0.000 1.073 331 I HN 0.531 nan 8.210 nan 0.000 0.424 332 Y N 2.246 122.591 120.300 0.074 0.000 2.220 332 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 332 Y C 2.398 178.356 175.900 0.098 0.000 1.129 332 Y CA 1.508 59.649 58.100 0.068 0.000 1.161 332 Y CB -0.400 38.068 38.460 0.013 0.000 0.997 332 Y HN 0.154 nan 8.280 nan 0.000 0.522 333 E N 0.434 120.550 120.200 -0.140 0.000 2.209 333 E HA -0.201 4.149 4.350 0.000 0.000 0.196 333 E C 1.888 178.385 176.600 -0.171 0.000 0.993 333 E CA 1.326 57.589 56.400 -0.230 0.000 0.819 333 E CB -0.058 29.606 29.700 -0.059 0.000 0.745 333 E HN 0.657 nan 8.360 nan 0.000 0.477 334 E N -0.458 119.703 120.200 -0.066 0.000 2.112 334 E HA -0.055 4.295 4.350 0.000 0.000 0.190 334 E C 1.748 178.247 176.600 -0.168 0.000 0.979 334 E CA 0.499 56.846 56.400 -0.089 0.000 0.814 334 E CB -0.138 29.534 29.700 -0.046 0.000 0.762 334 E HN 0.273 nan 8.360 nan 0.000 0.460 335 F N 1.192 121.061 119.950 -0.136 0.000 2.664 335 F HA 0.089 4.616 4.527 -0.000 0.000 0.296 335 F C 1.262 176.973 175.800 -0.148 0.000 1.125 335 F CA 0.097 58.024 58.000 -0.121 0.000 1.444 335 F CB 0.268 39.181 39.000 -0.145 0.000 1.114 335 F HN -0.281 nan 8.300 nan 0.000 0.576 336 K N 0.906 121.202 120.400 -0.173 0.000 2.466 336 K HA 0.135 4.455 4.320 0.000 0.000 0.278 336 K C 0.914 177.482 176.600 -0.054 0.000 1.048 336 K CA 0.837 56.973 56.287 -0.251 0.000 1.088 336 K CB -0.140 32.021 32.500 -0.565 0.000 0.884 336 K HN 0.393 nan 8.250 nan 0.000 0.478 337 G N 3.473 112.302 108.800 0.049 0.000 2.314 337 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 337 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 337 G C 0.430 175.381 174.900 0.085 0.000 1.059 337 G CA 0.718 45.865 45.100 0.079 0.000 0.982 337 G HN 0.808 nan 8.290 nan 0.000 0.505 338 T N -3.154 111.490 114.554 0.150 0.000 2.985 338 T HA 0.517 4.867 4.350 0.000 0.000 0.254 338 T C 1.445 176.318 174.700 0.288 0.000 1.021 338 T CA 1.007 63.217 62.100 0.184 0.000 0.957 338 T CB 1.011 69.985 68.868 0.176 0.000 1.047 338 T HN 1.303 nan 8.240 nan 0.000 0.511 339 G N 1.841 110.852 108.800 0.352 0.000 2.528 339 G HA2 0.410 4.370 3.960 0.000 0.000 0.289 339 G HA3 0.410 4.370 3.960 0.000 0.000 0.289 339 G C 0.342 175.339 174.900 0.162 0.000 1.192 339 G CA -0.708 44.580 45.100 0.312 0.000 0.921 339 G HN 0.372 nan 8.290 nan 0.000 0.512 340 N N -1.591 117.174 118.700 0.108 0.000 2.398 340 N HA 0.126 4.866 4.740 0.000 0.000 0.188 340 N C 0.380 175.941 175.510 0.085 0.000 1.122 340 N CA 0.284 53.381 53.050 0.078 0.000 0.866 340 N CB 0.001 38.516 38.487 0.047 0.000 0.970 340 N HN 0.625 nan 8.380 nan 0.000 0.462 341 M N -1.760 117.908 119.600 0.112 0.000 2.471 341 M HA 0.475 4.955 4.480 0.000 0.000 0.284 341 M C -2.213 174.170 176.300 0.137 0.000 1.203 341 M CA -0.793 54.573 55.300 0.111 0.000 0.915 341 M CB 2.558 35.212 32.600 0.090 0.000 1.734 341 M HN 0.086 nan 8.290 nan 0.000 0.485 342 E N 2.541 122.822 120.200 0.136 0.000 2.275 342 E HA 0.683 5.033 4.350 0.000 0.000 0.270 342 E C -1.968 174.719 176.600 0.145 0.000 0.882 342 E CA -1.108 55.375 56.400 0.138 0.000 0.758 342 E CB 2.805 32.607 29.700 0.170 0.000 1.195 342 E HN 0.767 nan 8.360 nan 0.000 0.419 343 L N 3.104 124.372 121.223 0.077 0.000 2.319 343 L HA 0.351 4.691 4.340 0.000 0.000 0.281 343 L C -1.315 175.561 176.870 0.009 0.000 1.005 343 L CA -0.436 54.455 54.840 0.084 0.000 0.828 343 L CB 1.102 43.194 42.059 0.056 0.000 1.227 343 L HN 0.630 nan 8.230 nan 0.000 0.415 344 H N 6.745 125.831 119.070 0.027 0.000 2.594 344 H HA 0.288 4.844 4.556 0.000 0.000 0.304 344 H C -0.488 174.837 175.328 -0.006 0.000 1.068 344 H CA -0.517 55.533 56.048 0.004 0.000 1.308 344 H CB 1.479 31.248 29.762 0.012 0.000 1.409 344 H HN 0.544 nan 8.280 nan 0.000 0.460 345 L N 3.554 124.804 121.223 0.045 0.000 2.395 345 L HA 0.010 4.350 4.340 0.000 0.000 0.268 345 L C 0.149 177.033 176.870 0.024 0.000 1.223 345 L CA -0.152 54.702 54.840 0.023 0.000 1.093 345 L CB -0.342 41.710 42.059 -0.012 0.000 1.349 345 L HN 0.724 nan 8.230 nan 0.000 0.427 346 S N 1.686 117.411 115.700 0.041 0.000 3.367 346 S HA -0.168 4.302 4.470 0.000 0.000 0.479 346 S C 0.096 174.705 174.600 0.015 0.000 0.735 346 S CA 0.395 58.609 58.200 0.024 0.000 1.365 346 S CB -0.789 62.418 63.200 0.011 0.000 1.037 346 S HN 0.597 nan 8.310 nan 0.000 0.752 347 R N 2.430 122.941 120.500 0.020 0.000 2.294 347 R HA 0.419 4.759 4.340 0.000 0.000 0.319 347 R C 0.830 177.131 176.300 0.002 0.000 0.984 347 R CA -0.881 55.225 56.100 0.009 0.000 0.861 347 R CB 0.794 31.104 30.300 0.017 0.000 1.104 347 R HN 0.496 nan 8.270 nan 0.000 0.451 348 K N 0.979 121.378 120.400 -0.002 0.000 3.564 348 K HA -0.207 4.113 4.320 0.000 0.000 0.278 348 K C 0.930 177.529 176.600 -0.003 0.000 1.048 348 K CA 1.483 57.768 56.287 -0.003 0.000 1.109 348 K CB -0.877 31.621 32.500 -0.003 0.000 1.405 348 K HN 0.565 nan 8.250 nan 0.000 0.452 349 I N -0.055 120.514 120.570 -0.001 0.000 3.883 349 I HA 0.091 4.261 4.170 0.000 0.000 0.326 349 I C 2.132 178.248 176.117 -0.001 0.000 1.283 349 I CA 0.932 62.232 61.300 -0.000 0.000 1.161 349 I CB -0.830 37.171 38.000 0.002 0.000 1.012 349 I HN 0.125 nan 8.210 nan 0.000 0.421 350 A N 0.924 123.742 122.820 -0.003 0.000 2.216 350 A HA -0.107 4.213 4.320 0.000 0.000 0.214 350 A C 2.004 179.584 177.584 -0.007 0.000 1.160 350 A CA 1.060 53.094 52.037 -0.005 0.000 0.725 350 A CB -0.441 18.553 19.000 -0.009 0.000 0.784 350 A HN 0.460 nan 8.150 nan 0.000 0.472 351 E N -0.370 119.827 120.200 -0.006 0.000 2.452 351 E HA 0.029 4.379 4.350 0.000 0.000 0.197 351 E C -0.001 176.595 176.600 -0.005 0.000 1.022 351 E CA -0.089 56.307 56.400 -0.007 0.000 0.890 351 E CB 0.151 29.847 29.700 -0.007 0.000 0.918 351 E HN 0.426 nan 8.360 nan 0.000 0.496 352 K N 2.607 123.005 120.400 -0.004 0.000 2.095 352 K HA 0.045 4.365 4.320 0.000 0.000 0.258 352 K C -0.194 176.404 176.600 -0.003 0.000 1.120 352 K CA 0.027 56.312 56.287 -0.003 0.000 1.026 352 K CB -0.034 32.465 32.500 -0.002 0.000 1.256 352 K HN 0.102 nan 8.250 nan 0.000 0.360 353 R N 1.400 121.898 120.500 -0.004 0.000 3.268 353 R HA 0.158 4.498 4.340 0.000 0.000 0.217 353 R C -0.310 175.988 176.300 -0.004 0.000 1.568 353 R CA -0.378 55.719 56.100 -0.005 0.000 1.322 353 R CB -0.276 30.021 30.300 -0.006 0.000 1.280 353 R HN 0.029 nan 8.270 nan 0.000 0.667 354 V N 0.000 119.912 119.914 -0.003 0.000 2.409 354 V HA 0.000 4.120 4.120 0.000 0.000 0.244 354 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 354 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 354 V HN 0.000 nan 8.190 nan 0.000 0.556