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 2iwy_1_B DATA FIRST_RESID -1 DATA SEQUENCE RXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS RLHRRVVITG DATA SEQUENCE IGLVTPLGVG THLVWDRLIG GESGIVSLVG EEYKSIPCSV AAYVPRGSDE DATA SEQUENCE GQFNEQNFVS KSDIKSMSSP TIMAIGAAEL AMKDSGWHPQ SEADQVATGV DATA SEQUENCE AIGMGMIPLE VVSETALNFQ TKGYNKVSPF FVPKILVNMA AGQVSIRYKL DATA SEQUENCE KGPNHAVSTA CTTGAHAVGD SFRFIAHGDA DVMVAGGTDS CISPLSLAGF DATA SEQUENCE SRARALSTNS DPKLACRPFH PKRDGFVMGE GAAVLVLEEY EHAVQRRARI DATA SEQUENCE YAEVLGYGLS GDAGHITAPD PEGEGALRCM AAALKDAGVQ PEEISYINAH DATA SEQUENCE ATSTPLGDAA ENKAIKHLFK DHAYALAVSS TKGATGHLLG AAGAVEAAFT DATA SEQUENCE TLACYYQKLP PTLNLDCSEP EFDLNYVPLK AQEWKTEKRF IGLTNSFGFG DATA SEQUENCE GTNATLCIAG L 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 -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.303 176.300 0.005 0.000 0.893 -1 R CA 0.000 56.103 56.100 0.005 0.000 0.921 -1 R CB 0.000 30.304 30.300 0.006 0.000 0.687 39 R N 0.533 121.036 120.500 0.006 0.000 2.744 39 R HA 0.623 4.966 4.340 0.004 0.000 0.279 39 R C -1.292 175.014 176.300 0.009 0.000 0.977 39 R CA -1.054 55.041 56.100 -0.008 0.000 0.906 39 R CB 1.373 31.659 30.300 -0.023 0.000 1.197 39 R HN 0.752 nan 8.270 nan 0.000 0.463 40 L N 3.514 124.732 121.223 -0.009 0.000 2.513 40 L HA 0.081 4.423 4.340 0.004 0.000 0.272 40 L C -0.636 176.256 176.870 0.036 0.000 1.187 40 L CA 0.788 55.635 54.840 0.013 0.000 0.895 40 L CB 0.151 42.202 42.059 -0.013 0.000 1.147 40 L HN 0.522 nan 8.230 nan 0.000 0.483 41 H N 6.311 125.367 119.070 -0.024 0.000 2.673 41 H HA 0.353 4.912 4.556 0.004 0.000 0.293 41 H C -0.379 174.953 175.328 0.006 0.000 1.065 41 H CA -0.755 55.280 56.048 -0.021 0.000 1.236 41 H CB 0.461 30.221 29.762 -0.003 0.000 1.389 41 H HN 0.722 nan 8.280 nan 0.000 0.481 42 R N 3.200 123.592 120.500 -0.181 0.000 2.679 42 R HA 0.262 4.604 4.340 0.004 0.000 0.269 42 R C 0.273 176.555 176.300 -0.030 0.000 1.076 42 R CA -0.490 55.567 56.100 -0.072 0.000 1.160 42 R CB 1.309 31.566 30.300 -0.070 0.000 1.054 42 R HN 0.521 nan 8.270 nan 0.000 0.507 43 R N 0.441 121.003 120.500 0.102 0.000 2.459 43 R HA 0.371 4.713 4.340 0.004 0.000 0.281 43 R C -0.706 175.684 176.300 0.150 0.000 1.050 43 R CA -0.500 55.715 56.100 0.192 0.000 1.055 43 R CB 1.162 31.658 30.300 0.326 0.000 1.045 43 R HN 0.246 nan 8.270 nan 0.000 0.495 44 V N 3.063 123.062 119.914 0.143 0.000 2.638 44 V HA 0.404 4.526 4.120 0.004 0.000 0.306 44 V C -0.270 175.798 176.094 -0.044 0.000 1.052 44 V CA -0.816 61.538 62.300 0.089 0.000 0.885 44 V CB 1.751 33.738 31.823 0.274 0.000 0.999 44 V HN 0.633 nan 8.190 nan 0.000 0.424 45 V N 2.261 122.104 119.914 -0.118 0.000 3.074 45 V HA 0.722 4.844 4.120 0.004 0.000 0.314 45 V C -0.611 175.412 176.094 -0.117 0.000 1.117 45 V CA -1.006 61.180 62.300 -0.189 0.000 1.014 45 V CB 2.361 33.978 31.823 -0.344 0.000 1.057 45 V HN 0.662 nan 8.190 nan 0.000 0.438 46 I N 2.198 122.712 120.570 -0.094 0.000 2.339 46 I HA 0.455 4.627 4.170 0.004 0.000 0.290 46 I C 1.024 177.150 176.117 0.014 0.000 0.994 46 I CA 0.011 61.291 61.300 -0.034 0.000 1.191 46 I CB 2.070 40.054 38.000 -0.027 0.000 1.343 46 I HN 0.983 nan 8.210 nan 0.000 0.458 47 T N 0.599 115.150 114.554 -0.005 0.000 3.044 47 T HA 0.401 4.753 4.350 0.004 0.000 0.260 47 T C 0.470 175.185 174.700 0.024 0.000 1.019 47 T CA -0.280 61.784 62.100 -0.060 0.000 0.921 47 T CB 0.550 69.362 68.868 -0.093 0.000 1.053 47 T HN 0.697 nan 8.240 nan 0.000 0.533 48 G N 0.600 109.487 108.800 0.145 0.000 2.732 48 G HA2 0.627 4.590 3.960 0.004 0.000 0.296 48 G HA3 0.627 4.590 3.960 0.004 0.000 0.296 48 G C -1.927 173.023 174.900 0.084 0.000 1.448 48 G CA -0.866 44.340 45.100 0.176 0.000 0.911 48 G HN 0.339 nan 8.290 nan 0.000 0.528 49 I N 0.535 121.131 120.570 0.043 0.000 2.619 49 I HA 0.647 4.819 4.170 0.004 0.000 0.292 49 I C 0.205 176.291 176.117 -0.051 0.000 1.100 49 I CA -0.850 60.393 61.300 -0.094 0.000 1.043 49 I CB 2.849 40.679 38.000 -0.283 0.000 1.239 49 I HN 0.705 nan 8.210 nan 0.000 0.420 50 G N 6.682 115.444 108.800 -0.064 0.000 2.626 50 G HA2 0.750 4.713 3.960 0.004 0.000 0.304 50 G HA3 0.750 4.713 3.960 0.004 0.000 0.304 50 G C -1.234 173.622 174.900 -0.074 0.000 1.385 50 G CA -0.392 44.682 45.100 -0.042 0.000 0.957 50 G HN 0.390 nan 8.290 nan 0.000 0.504 51 L N 2.204 123.397 121.223 -0.050 0.000 2.362 51 L HA 0.594 4.936 4.340 0.004 0.000 0.275 51 L C -0.642 176.194 176.870 -0.058 0.000 0.998 51 L CA -1.190 53.611 54.840 -0.065 0.000 0.820 51 L CB 2.472 44.516 42.059 -0.026 0.000 1.270 51 L HN 0.182 nan 8.230 nan 0.000 0.415 52 V N 1.913 121.752 119.914 -0.124 0.000 2.380 52 V HA 0.553 4.675 4.120 0.004 0.000 0.286 52 V C 0.005 176.001 176.094 -0.163 0.000 1.015 52 V CA -0.295 61.893 62.300 -0.187 0.000 0.834 52 V CB 1.692 33.268 31.823 -0.412 0.000 1.009 52 V HN 0.937 nan 8.190 nan 0.000 0.428 53 T N 2.350 116.856 114.554 -0.079 0.000 2.864 53 T HA 0.535 4.887 4.350 0.004 0.000 0.299 53 T C -2.567 172.134 174.700 0.002 0.000 1.166 53 T CA -1.990 60.089 62.100 -0.034 0.000 1.007 53 T CB 2.583 71.467 68.868 0.027 0.000 1.219 53 T HN 0.208 nan 8.240 nan 0.000 0.506 54 P HA 0.105 nan 4.420 nan 0.000 0.221 54 P C 1.388 178.716 177.300 0.045 0.000 1.145 54 P CA 0.645 63.766 63.100 0.035 0.000 0.795 54 P CB -0.020 31.688 31.700 0.013 0.000 0.775 55 L N -2.683 118.571 121.223 0.051 0.000 2.478 55 L HA 0.188 4.530 4.340 0.004 0.000 0.223 55 L C 1.238 178.143 176.870 0.059 0.000 1.140 55 L CA 0.466 55.335 54.840 0.049 0.000 0.842 55 L CB -0.690 41.402 42.059 0.056 0.000 0.953 55 L HN 0.133 nan 8.230 nan 0.000 0.452 56 G N -0.856 107.985 108.800 0.068 0.000 2.331 56 G HA2 -0.003 3.959 3.960 0.004 0.000 0.402 56 G HA3 -0.003 3.959 3.960 0.004 0.000 0.402 56 G C -1.468 173.486 174.900 0.091 0.000 1.275 56 G CA -0.777 44.374 45.100 0.086 0.000 1.003 56 G HN -0.260 nan 8.290 nan 0.000 0.500 57 V N 0.698 120.688 119.914 0.125 0.000 2.540 57 V HA 0.880 5.003 4.120 0.004 0.000 0.302 57 V C 0.787 176.973 176.094 0.153 0.000 1.035 57 V CA 0.773 63.160 62.300 0.146 0.000 0.873 57 V CB 0.888 32.864 31.823 0.255 0.000 0.992 57 V HN 2.759 nan 8.190 nan 0.000 0.428 58 G N 3.035 111.915 108.800 0.135 0.000 3.444 58 G HA2 -0.098 3.864 3.960 0.004 0.000 0.685 58 G HA3 -0.098 3.864 3.960 0.004 0.000 0.685 58 G C 0.182 175.158 174.900 0.126 0.000 1.145 58 G CA -0.216 44.972 45.100 0.147 0.000 0.973 58 G HN 0.720 nan 8.290 nan 0.000 0.525 59 T N 2.112 116.717 114.554 0.085 0.000 2.635 59 T HA -0.184 4.169 4.350 0.004 0.000 0.267 59 T C 1.953 176.630 174.700 -0.038 0.000 1.040 59 T CA 2.084 64.167 62.100 -0.028 0.000 1.156 59 T CB -0.237 68.521 68.868 -0.183 0.000 0.863 59 T HN 0.710 nan 8.240 nan 0.000 0.430 60 H N -0.012 119.166 119.070 0.181 0.000 2.436 60 H HA 0.118 4.677 4.556 0.004 0.000 0.294 60 H C 2.319 177.775 175.328 0.214 0.000 1.048 60 H CA 0.854 57.039 56.048 0.229 0.000 1.353 60 H CB -0.399 29.489 29.762 0.210 0.000 1.414 60 H HN 0.177 nan 8.280 nan 0.000 0.536 61 L N 0.993 122.365 121.223 0.247 0.000 2.017 61 L HA -0.136 4.207 4.340 0.004 0.000 0.208 61 L C 2.349 179.296 176.870 0.129 0.000 1.073 61 L CA 1.188 56.126 54.840 0.164 0.000 0.745 61 L CB -0.780 41.362 42.059 0.138 0.000 0.894 61 L HN -0.068 nan 8.230 nan 0.000 0.432 62 V N -0.720 119.281 119.914 0.145 0.000 2.332 62 V HA -0.330 3.793 4.120 0.004 0.000 0.248 62 V C 2.219 178.376 176.094 0.104 0.000 1.055 62 V CA 2.211 64.590 62.300 0.132 0.000 1.038 62 V CB -1.033 30.904 31.823 0.190 0.000 0.651 62 V HN 0.756 nan 8.190 nan 0.000 0.450 63 W N 1.223 122.507 121.300 -0.028 0.000 2.355 63 W HA -0.197 4.466 4.660 0.005 0.000 0.309 63 W C 2.124 178.562 176.519 -0.135 0.000 1.206 63 W CA 2.003 59.283 57.345 -0.107 0.000 1.284 63 W CB -0.252 29.169 29.460 -0.066 0.000 1.145 63 W HN 0.348 nan 8.180 nan 0.000 0.502 64 D N 0.029 120.401 120.400 -0.047 0.000 2.123 64 D HA -0.177 4.465 4.640 0.004 0.000 0.196 64 D C 2.226 178.398 176.300 -0.213 0.000 0.992 64 D CA 1.635 55.542 54.000 -0.154 0.000 0.833 64 D CB -0.408 40.391 40.800 -0.002 0.000 0.954 64 D HN 0.292 nan 8.370 nan 0.000 0.455 65 R N -0.078 120.336 120.500 -0.143 0.000 2.092 65 R HA -0.050 4.292 4.340 0.004 0.000 0.231 65 R C 2.319 178.483 176.300 -0.226 0.000 1.119 65 R CA 0.370 56.387 56.100 -0.139 0.000 0.970 65 R CB -0.386 29.875 30.300 -0.065 0.000 0.864 65 R HN 0.129 nan 8.270 nan 0.000 0.440 66 L N 1.096 122.123 121.223 -0.328 0.000 1.994 66 L HA -0.166 4.176 4.340 0.004 0.000 0.208 66 L C 2.027 178.586 176.870 -0.518 0.000 1.071 66 L CA 1.722 56.288 54.840 -0.458 0.000 0.745 66 L CB -0.335 41.302 42.059 -0.704 0.000 0.892 66 L HN 0.099 nan 8.230 nan 0.000 0.431 67 I N 0.085 120.232 120.570 -0.705 0.000 2.286 67 I HA -0.193 3.980 4.170 0.004 0.000 0.248 67 I C 2.366 178.265 176.117 -0.362 0.000 1.115 67 I CA 1.519 62.439 61.300 -0.633 0.000 1.392 67 I CB -2.029 35.474 38.000 -0.830 0.000 1.065 67 I HN 0.476 nan 8.210 nan 0.000 0.418 68 G N -0.205 108.418 108.800 -0.295 0.000 2.776 68 G HA2 0.108 4.070 3.960 0.004 0.000 0.209 68 G HA3 0.108 4.070 3.960 0.004 0.000 0.209 68 G C 1.328 176.136 174.900 -0.154 0.000 1.145 68 G CA 0.628 45.616 45.100 -0.187 0.000 0.791 68 G HN 0.599 nan 8.290 nan 0.000 0.530 69 G N -0.405 108.286 108.800 -0.181 0.000 2.132 69 G HA2 -0.223 3.739 3.960 0.004 0.000 0.228 69 G HA3 -0.223 3.739 3.960 0.004 0.000 0.228 69 G C 0.064 174.896 174.900 -0.113 0.000 1.000 69 G CA 0.174 45.190 45.100 -0.140 0.000 0.693 69 G HN 0.556 nan 8.290 nan 0.000 0.515 70 E N -0.047 120.082 120.200 -0.119 0.000 2.371 70 E HA 0.563 4.916 4.350 0.004 0.000 0.257 70 E C 0.058 176.612 176.600 -0.076 0.000 1.134 70 E CA 0.260 56.610 56.400 -0.084 0.000 0.919 70 E CB 1.399 31.056 29.700 -0.071 0.000 1.025 70 E HN 0.189 nan 8.360 nan 0.000 0.438 71 S N -0.754 114.916 115.700 -0.051 0.000 2.541 71 S HA 0.511 4.984 4.470 0.004 0.000 0.280 71 S C 0.030 174.619 174.600 -0.019 0.000 1.112 71 S CA -0.444 57.732 58.200 -0.040 0.000 0.925 71 S CB 1.562 64.735 63.200 -0.045 0.000 1.067 71 S HN 0.574 nan 8.310 nan 0.000 0.479 72 G N 2.782 111.577 108.800 -0.008 0.000 3.337 72 G HA2 0.288 4.250 3.960 0.004 0.000 0.246 72 G HA3 0.288 4.250 3.960 0.004 0.000 0.246 72 G C 0.044 174.948 174.900 0.006 0.000 1.131 72 G CA -0.199 44.908 45.100 0.010 0.000 0.773 72 G HN 0.650 nan 8.290 nan 0.000 0.544 73 I N 1.954 122.515 120.570 -0.015 0.000 2.416 73 I HA 0.312 4.484 4.170 0.004 0.000 0.288 73 I C 0.373 176.483 176.117 -0.012 0.000 1.051 73 I CA -0.455 60.827 61.300 -0.030 0.000 1.375 73 I CB 1.372 39.344 38.000 -0.046 0.000 1.407 73 I HN -0.030 nan 8.210 nan 0.000 0.516 74 V N 1.916 121.831 119.914 0.002 0.000 3.141 74 V HA 0.576 4.698 4.120 0.004 0.000 0.312 74 V C -0.024 176.077 176.094 0.010 0.000 1.157 74 V CA -0.774 61.542 62.300 0.027 0.000 1.041 74 V CB 1.741 33.616 31.823 0.086 0.000 1.071 74 V HN 0.602 nan 8.190 nan 0.000 0.441 75 S N 1.599 117.306 115.700 0.012 0.000 2.576 75 S HA 0.551 5.024 4.470 0.004 0.000 0.276 75 S C -0.023 174.584 174.600 0.012 0.000 1.339 75 S CA -0.422 57.774 58.200 -0.006 0.000 1.039 75 S CB 0.370 63.567 63.200 -0.004 0.000 0.902 75 S HN 0.615 nan 8.310 nan 0.000 0.516 76 L N 2.813 124.008 121.223 -0.047 0.000 2.439 76 L HA 0.379 4.721 4.340 0.004 0.000 0.269 76 L C -0.066 176.796 176.870 -0.014 0.000 1.179 76 L CA -0.454 54.330 54.840 -0.094 0.000 0.828 76 L CB 0.373 42.221 42.059 -0.351 0.000 1.106 76 L HN 0.422 nan 8.230 nan 0.000 0.467 77 V N -0.836 119.102 119.914 0.040 0.000 2.789 77 V HA 1.038 5.160 4.120 0.004 0.000 0.311 77 V C -0.090 176.115 176.094 0.186 0.000 1.073 77 V CA -0.315 62.037 62.300 0.087 0.000 0.921 77 V CB 1.233 33.083 31.823 0.045 0.000 1.009 77 V HN 1.038 nan 8.190 nan 0.000 0.426 78 G N 2.172 111.065 108.800 0.156 0.000 2.697 78 G HA2 0.018 3.981 3.960 0.004 0.000 0.684 78 G HA3 0.018 3.981 3.960 0.004 0.000 0.684 78 G C -0.157 174.824 174.900 0.136 0.000 1.274 78 G CA -0.099 45.087 45.100 0.145 0.000 0.806 78 G HN 0.815 nan 8.290 nan 0.000 0.644 79 E N 0.714 120.952 120.200 0.064 0.000 2.267 79 E HA -0.161 4.191 4.350 0.004 0.000 0.197 79 E C 2.351 178.954 176.600 0.006 0.000 0.998 79 E CA 1.604 58.026 56.400 0.038 0.000 0.830 79 E CB -0.039 29.670 29.700 0.015 0.000 0.751 79 E HN 0.930 nan 8.360 nan 0.000 0.491 80 E N -0.068 120.101 120.200 -0.052 0.000 2.209 80 E HA -0.213 4.139 4.350 0.004 0.000 0.196 80 E C 1.063 177.487 176.600 -0.293 0.000 0.993 80 E CA 1.144 57.417 56.400 -0.211 0.000 0.819 80 E CB -0.446 29.047 29.700 -0.345 0.000 0.745 80 E HN 0.381 nan 8.360 nan 0.000 0.477 81 Y N 1.305 121.623 120.300 0.029 0.000 2.457 81 Y HA 0.248 4.800 4.550 0.004 0.000 0.263 81 Y C 0.457 176.369 175.900 0.020 0.000 1.164 81 Y CA -0.319 57.798 58.100 0.029 0.000 1.274 81 Y CB 0.336 38.819 38.460 0.038 0.000 1.097 81 Y HN -0.201 nan 8.280 nan 0.000 0.523 82 K N 1.008 121.478 120.400 0.117 0.000 2.489 82 K HA 0.021 4.343 4.320 0.004 0.000 0.278 82 K C 1.216 177.851 176.600 0.057 0.000 1.000 82 K CA 1.216 57.547 56.287 0.074 0.000 1.012 82 K CB 0.413 32.939 32.500 0.043 0.000 0.903 82 K HN 0.389 nan 8.250 nan 0.000 0.485 83 S N 0.686 116.417 115.700 0.050 0.000 2.044 83 S HA -0.177 4.296 4.470 0.004 0.000 0.248 83 S C 0.124 174.749 174.600 0.042 0.000 1.146 83 S CA 0.267 58.489 58.200 0.037 0.000 1.370 83 S CB -1.734 61.481 63.200 0.026 0.000 1.698 83 S HN 0.522 nan 8.310 nan 0.000 0.578 84 I N 3.105 123.714 120.570 0.064 0.000 2.395 84 I HA 0.341 4.513 4.170 0.004 0.000 0.289 84 I C -1.034 175.110 176.117 0.045 0.000 1.023 84 I CA -2.207 59.133 61.300 0.066 0.000 1.350 84 I CB 1.042 39.110 38.000 0.114 0.000 1.409 84 I HN 0.028 nan 8.210 nan 0.000 0.507 85 P HA -0.121 nan 4.420 nan 0.000 0.219 85 P C 0.307 177.603 177.300 -0.007 0.000 1.146 85 P CA 0.734 63.839 63.100 0.008 0.000 0.808 85 P CB 0.096 31.798 31.700 0.003 0.000 0.779 86 C N 0.634 119.926 119.300 -0.013 0.000 2.435 86 C HA 0.397 4.860 4.460 0.004 0.000 0.375 86 C C 1.466 176.427 174.990 -0.048 0.000 1.281 86 C CA 0.238 59.228 59.018 -0.048 0.000 1.963 86 C CB -0.566 27.128 27.740 -0.076 0.000 2.490 86 C HN 0.314 nan 8.230 nan 0.000 0.557 87 S N 3.515 119.175 115.700 -0.066 0.000 2.846 87 S HA 0.348 4.820 4.470 0.004 0.000 0.249 87 S C -0.309 174.230 174.600 -0.102 0.000 1.028 87 S CA -0.064 58.092 58.200 -0.074 0.000 1.043 87 S CB -0.514 62.665 63.200 -0.034 0.000 0.990 87 S HN 1.234 nan 8.310 nan 0.000 0.564 88 V N -2.175 117.666 119.914 -0.122 0.000 2.962 88 V HA 1.069 5.191 4.120 0.004 0.000 0.313 88 V C -0.343 175.644 176.094 -0.177 0.000 1.099 88 V CA -0.502 61.724 62.300 -0.122 0.000 0.971 88 V CB 1.035 32.803 31.823 -0.093 0.000 1.028 88 V HN 0.665 nan 8.190 nan 0.000 0.430 89 A N 1.719 124.421 122.820 -0.197 0.000 2.564 89 A HA 1.024 5.346 4.320 0.004 0.000 0.291 89 A C -0.672 176.729 177.584 -0.305 0.000 1.102 89 A CA -0.428 51.422 52.037 -0.311 0.000 0.660 89 A CB 1.219 19.902 19.000 -0.529 0.000 1.283 89 A HN 2.553 nan 8.150 nan 0.000 0.430 90 A N 0.296 122.900 122.820 -0.361 0.000 2.363 90 A HA 0.694 5.016 4.320 0.004 0.000 0.296 90 A C -1.454 175.971 177.584 -0.265 0.000 1.237 90 A CA -0.240 51.666 52.037 -0.218 0.000 0.773 90 A CB 0.018 18.953 19.000 -0.108 0.000 1.153 90 A HN 0.763 nan 8.150 nan 0.000 0.473 91 Y N 1.146 121.437 120.300 -0.015 0.000 2.352 91 Y HA 0.403 4.956 4.550 0.004 0.000 0.326 91 Y C 0.679 176.579 175.900 -0.001 0.000 1.166 91 Y CA -0.657 57.440 58.100 -0.005 0.000 1.182 91 Y CB 1.491 39.955 38.460 0.007 0.000 1.216 91 Y HN 0.389 nan 8.280 nan 0.000 0.474 92 V N 5.756 125.769 119.914 0.165 0.000 2.485 92 V HA 0.052 4.174 4.120 0.004 0.000 0.287 92 V C -1.953 174.230 176.094 0.148 0.000 1.022 92 V CA -1.493 60.864 62.300 0.095 0.000 1.067 92 V CB -0.129 31.687 31.823 -0.012 0.000 0.967 92 V HN 0.543 nan 8.190 nan 0.000 0.479 93 P HA 0.275 nan 4.420 nan 0.000 0.271 93 P C -0.459 176.937 177.300 0.160 0.000 1.226 93 P CA -0.132 63.042 63.100 0.124 0.000 0.765 93 P CB 0.651 32.411 31.700 0.100 0.000 0.835 94 R N 1.729 122.310 120.500 0.136 0.000 2.668 94 R HA 0.805 5.147 4.340 0.004 0.000 0.279 94 R C 0.491 176.844 176.300 0.089 0.000 0.976 94 R CA -0.248 55.943 56.100 0.152 0.000 0.978 94 R CB 1.770 32.154 30.300 0.140 0.000 1.133 94 R HN 0.787 nan 8.270 nan 0.000 0.484 95 G N -0.533 108.309 108.800 0.071 0.000 2.369 95 G HA2 -0.099 3.863 3.960 0.004 0.000 0.295 95 G HA3 -0.099 3.863 3.960 0.004 0.000 0.295 95 G C -0.307 174.608 174.900 0.026 0.000 1.298 95 G CA -0.257 44.865 45.100 0.036 0.000 0.940 95 G HN 0.501 nan 8.290 nan 0.000 0.536 96 S N -0.657 115.050 115.700 0.013 0.000 2.540 96 S HA 0.318 4.790 4.470 0.004 0.000 0.218 96 S C 0.201 174.811 174.600 0.016 0.000 0.977 96 S CA 0.332 58.533 58.200 0.001 0.000 0.918 96 S CB 0.312 63.503 63.200 -0.015 0.000 0.806 96 S HN 0.540 nan 8.310 nan 0.000 0.496 97 D N 3.226 123.644 120.400 0.030 0.000 2.371 97 D HA 0.177 4.819 4.640 0.004 0.000 0.242 97 D C 0.375 176.707 176.300 0.053 0.000 1.218 97 D CA -0.273 53.749 54.000 0.036 0.000 0.945 97 D CB 0.386 41.208 40.800 0.037 0.000 1.137 97 D HN 0.611 nan 8.370 nan 0.000 0.464 98 E N -0.963 119.269 120.200 0.053 0.000 2.465 98 E HA 0.280 4.632 4.350 0.004 0.000 0.260 98 E C 0.881 177.531 176.600 0.083 0.000 0.980 98 E CA 0.068 56.509 56.400 0.069 0.000 0.927 98 E CB 0.121 29.857 29.700 0.060 0.000 0.934 98 E HN 0.582 nan 8.360 nan 0.000 0.459 99 G N 2.507 111.372 108.800 0.108 0.000 2.179 99 G HA2 -0.330 3.633 3.960 0.004 0.000 0.260 99 G HA3 -0.330 3.633 3.960 0.004 0.000 0.260 99 G C 0.037 175.020 174.900 0.139 0.000 0.977 99 G CA 0.450 45.621 45.100 0.120 0.000 0.641 99 G HN 0.600 nan 8.290 nan 0.000 0.533 100 Q N -0.957 118.929 119.800 0.143 0.000 2.205 100 Q HA 0.652 4.994 4.340 0.004 0.000 0.249 100 Q C -0.853 175.301 176.000 0.257 0.000 0.948 100 Q CA -0.970 54.935 55.803 0.169 0.000 0.895 100 Q CB 1.520 30.327 28.738 0.115 0.000 1.249 100 Q HN 0.203 nan 8.270 nan 0.000 0.458 101 F N 2.625 122.639 119.950 0.106 0.000 2.391 101 F HA 0.254 4.783 4.527 0.003 0.000 0.359 101 F C -0.427 175.456 175.800 0.138 0.000 1.122 101 F CA -0.774 57.315 58.000 0.147 0.000 1.120 101 F CB 0.576 39.647 39.000 0.118 0.000 1.142 101 F HN 0.371 nan 8.300 nan 0.000 0.483 102 N N 5.436 123.961 118.700 -0.292 0.000 2.564 102 N HA 0.129 4.871 4.740 0.004 0.000 0.248 102 N C 0.735 175.947 175.510 -0.498 0.000 0.986 102 N CA -0.118 52.746 53.050 -0.310 0.000 0.921 102 N CB 0.595 38.982 38.487 -0.166 0.000 1.136 102 N HN 0.758 nan 8.380 nan 0.000 0.509 103 E N 1.276 121.157 120.200 -0.531 0.000 2.147 103 E HA -0.242 4.110 4.350 0.004 0.000 0.199 103 E C 0.720 177.237 176.600 -0.137 0.000 1.005 103 E CA 1.270 57.471 56.400 -0.332 0.000 0.810 103 E CB 0.278 29.909 29.700 -0.115 0.000 0.736 103 E HN 0.657 nan 8.360 nan 0.000 0.460 104 Q N 0.053 119.756 119.800 -0.161 0.000 2.364 104 Q HA -0.093 4.250 4.340 0.004 0.000 0.207 104 Q C 1.256 177.132 176.000 -0.206 0.000 0.970 104 Q CA 0.767 56.490 55.803 -0.134 0.000 0.888 104 Q CB -0.391 28.280 28.738 -0.112 0.000 0.951 104 Q HN 0.460 nan 8.270 nan 0.000 0.469 105 N N -0.635 117.841 118.700 -0.374 0.000 2.512 105 N HA -0.049 4.693 4.740 0.004 0.000 0.183 105 N C 0.543 175.566 175.510 -0.811 0.000 1.073 105 N CA 0.615 53.268 53.050 -0.661 0.000 0.911 105 N CB 0.116 38.026 38.487 -0.961 0.000 0.964 105 N HN 0.153 nan 8.380 nan 0.000 0.447 106 F N -0.723 119.200 119.950 -0.045 0.000 2.658 106 F HA 0.219 4.748 4.527 0.003 0.000 0.293 106 F C 0.429 176.235 175.800 0.010 0.000 0.986 106 F CA -0.499 57.514 58.000 0.022 0.000 1.182 106 F CB 0.301 39.347 39.000 0.077 0.000 0.965 106 F HN -0.226 nan 8.300 nan 0.000 0.659 107 V N -1.075 118.923 119.914 0.139 0.000 2.735 107 V HA 0.737 4.860 4.120 0.004 0.000 0.310 107 V C 0.020 176.116 176.094 0.003 0.000 1.061 107 V CA -1.224 61.114 62.300 0.063 0.000 0.913 107 V CB 1.245 33.109 31.823 0.069 0.000 1.005 107 V HN 0.175 nan 8.190 nan 0.000 0.428 108 S N 2.853 118.544 115.700 -0.016 0.000 2.593 108 S HA 0.313 4.785 4.470 0.004 0.000 0.269 108 S C 0.861 175.442 174.600 -0.032 0.000 1.334 108 S CA -0.089 58.092 58.200 -0.031 0.000 1.015 108 S CB 0.795 63.975 63.200 -0.033 0.000 0.912 108 S HN 0.863 nan 8.310 nan 0.000 0.541 109 K N 0.997 121.378 120.400 -0.033 0.000 2.113 109 K HA -0.142 4.181 4.320 0.004 0.000 0.208 109 K C 2.524 179.102 176.600 -0.036 0.000 1.047 109 K CA 1.799 58.068 56.287 -0.030 0.000 0.928 109 K CB -0.518 31.967 32.500 -0.025 0.000 0.716 109 K HN 0.861 nan 8.250 nan 0.000 0.446 110 S N 0.822 116.498 115.700 -0.040 0.000 2.428 110 S HA -0.103 4.370 4.470 0.004 0.000 0.230 110 S C 1.397 175.938 174.600 -0.099 0.000 1.014 110 S CA 1.097 59.266 58.200 -0.052 0.000 0.957 110 S CB -0.024 63.156 63.200 -0.033 0.000 0.784 110 S HN 0.143 nan 8.310 nan 0.000 0.499 111 D N 1.578 121.923 120.400 -0.091 0.000 2.277 111 D HA 0.172 4.815 4.640 0.004 0.000 0.208 111 D C 1.766 177.989 176.300 -0.129 0.000 0.962 111 D CA 0.444 54.370 54.000 -0.124 0.000 0.865 111 D CB -0.306 40.449 40.800 -0.076 0.000 0.939 111 D HN 0.446 nan 8.370 nan 0.000 0.510 112 I N 1.508 122.029 120.570 -0.081 0.000 2.163 112 I HA -0.305 3.867 4.170 0.004 0.000 0.243 112 I C 2.216 178.281 176.117 -0.086 0.000 1.085 112 I CA 1.373 62.640 61.300 -0.054 0.000 1.347 112 I CB -0.239 37.748 38.000 -0.021 0.000 1.044 112 I HN 0.071 nan 8.210 nan 0.000 0.408 113 K N 0.631 120.961 120.400 -0.116 0.000 2.515 113 K HA -0.062 4.260 4.320 0.004 0.000 0.196 113 K C 1.704 178.145 176.600 -0.266 0.000 1.038 113 K CA 1.432 57.649 56.287 -0.117 0.000 0.967 113 K CB -0.320 32.144 32.500 -0.060 0.000 0.780 113 K HN 0.367 nan 8.250 nan 0.000 0.483 114 S N 0.477 115.890 115.700 -0.478 0.000 2.535 114 S HA 0.135 4.607 4.470 0.004 0.000 0.214 114 S C 0.717 175.149 174.600 -0.280 0.000 0.980 114 S CA -0.681 57.027 58.200 -0.819 0.000 0.907 114 S CB -0.387 62.074 63.200 -1.231 0.000 0.790 114 S HN 0.449 nan 8.310 nan 0.000 0.510 115 M N 0.725 120.240 119.600 -0.142 0.000 2.593 115 M HA 0.689 5.171 4.480 0.004 0.000 0.290 115 M C -0.489 175.813 176.300 0.003 0.000 1.244 115 M CA -0.909 54.365 55.300 -0.043 0.000 0.857 115 M CB 1.946 34.525 32.600 -0.034 0.000 1.738 115 M HN 0.051 nan 8.290 nan 0.000 0.461 116 S N 0.561 116.276 115.700 0.024 0.000 2.624 116 S HA 0.241 4.713 4.470 0.004 0.000 0.263 116 S C 0.908 175.540 174.600 0.052 0.000 1.287 116 S CA 0.071 58.296 58.200 0.042 0.000 0.990 116 S CB 1.517 64.741 63.200 0.040 0.000 0.950 116 S HN 0.855 nan 8.310 nan 0.000 0.561 117 S N 1.548 117.287 115.700 0.065 0.000 2.359 117 S HA -0.012 4.461 4.470 0.004 0.000 0.224 117 S C -0.899 173.738 174.600 0.061 0.000 1.035 117 S CA 1.533 59.783 58.200 0.082 0.000 1.018 117 S CB -1.681 61.573 63.200 0.090 0.000 0.876 117 S HN 0.716 nan 8.310 nan 0.000 0.448 118 P HA -0.029 nan 4.420 nan 0.000 0.216 118 P C 1.426 178.733 177.300 0.011 0.000 1.150 118 P CA 1.400 64.505 63.100 0.008 0.000 0.837 118 P CB -0.378 31.327 31.700 0.008 0.000 0.786 119 T N -0.300 114.270 114.554 0.027 0.000 2.708 119 T HA -0.115 4.237 4.350 0.004 0.000 0.266 119 T C 1.764 176.496 174.700 0.054 0.000 1.037 119 T CA 1.171 63.291 62.100 0.032 0.000 1.146 119 T CB -0.945 67.940 68.868 0.028 0.000 0.865 119 T HN 0.070 nan 8.240 nan 0.000 0.435 120 I N 0.810 121.430 120.570 0.083 0.000 2.208 120 I HA -0.219 3.953 4.170 0.004 0.000 0.245 120 I C 2.546 178.773 176.117 0.184 0.000 1.097 120 I CA 1.462 62.852 61.300 0.151 0.000 1.363 120 I CB -0.423 37.695 38.000 0.196 0.000 1.051 120 I HN 0.252 nan 8.210 nan 0.000 0.413 121 M N 0.155 119.805 119.600 0.083 0.000 2.159 121 M HA -0.170 4.312 4.480 0.004 0.000 0.263 121 M C 2.524 178.746 176.300 -0.130 0.000 1.063 121 M CA 1.855 57.076 55.300 -0.132 0.000 1.110 121 M CB -0.458 31.979 32.600 -0.271 0.000 1.374 121 M HN 0.334 nan 8.290 nan 0.000 0.411 122 A N 0.665 123.451 122.820 -0.056 0.000 1.898 122 A HA -0.097 4.225 4.320 0.004 0.000 0.216 122 A C 2.043 179.620 177.584 -0.012 0.000 1.181 122 A CA 1.232 53.244 52.037 -0.042 0.000 0.620 122 A CB -0.797 18.198 19.000 -0.008 0.000 0.819 122 A HN 0.435 nan 8.150 nan 0.000 0.442 123 I N -0.160 120.435 120.570 0.042 0.000 2.163 123 I HA -0.244 3.928 4.170 0.004 0.000 0.243 123 I C 2.722 178.843 176.117 0.006 0.000 1.085 123 I CA 1.229 62.603 61.300 0.122 0.000 1.347 123 I CB -0.730 37.365 38.000 0.159 0.000 1.044 123 I HN 0.400 nan 8.210 nan 0.000 0.408 124 G N 0.522 109.182 108.800 -0.235 0.000 2.459 124 G HA2 -0.269 3.693 3.960 0.004 0.000 0.217 124 G HA3 -0.269 3.693 3.960 0.004 0.000 0.217 124 G C 1.874 176.469 174.900 -0.507 0.000 1.183 124 G CA 0.931 45.480 45.100 -0.919 0.000 0.776 124 G HN 0.500 nan 8.290 nan 0.000 0.552 125 A N 1.141 123.798 122.820 -0.272 0.000 1.908 125 A HA 0.197 4.519 4.320 0.004 0.000 0.218 125 A C 2.831 180.346 177.584 -0.115 0.000 1.181 125 A CA 2.510 54.447 52.037 -0.166 0.000 0.627 125 A CB -0.855 18.058 19.000 -0.147 0.000 0.818 125 A HN 0.873 nan 8.150 nan 0.000 0.445 126 A N -0.393 122.368 122.820 -0.098 0.000 1.902 126 A HA -0.177 4.145 4.320 0.004 0.000 0.217 126 A C 2.016 179.478 177.584 -0.203 0.000 1.181 126 A CA 1.886 53.852 52.037 -0.117 0.000 0.623 126 A CB -0.579 18.383 19.000 -0.063 0.000 0.818 126 A HN 0.687 nan 8.150 nan 0.000 0.443 127 E N -0.065 120.054 120.200 -0.134 0.000 2.085 127 E HA -0.184 4.168 4.350 0.004 0.000 0.194 127 E C 1.892 178.528 176.600 0.060 0.000 0.994 127 E CA 1.334 57.716 56.400 -0.030 0.000 0.801 127 E CB -0.244 29.656 29.700 0.333 0.000 0.743 127 E HN 0.627 nan 8.360 nan 0.000 0.453 128 L N 0.144 121.405 121.223 0.063 0.000 2.056 128 L HA -0.109 4.234 4.340 0.004 0.000 0.207 128 L C 2.677 179.583 176.870 0.060 0.000 1.078 128 L CA 0.905 55.807 54.840 0.103 0.000 0.749 128 L CB -0.511 41.603 42.059 0.092 0.000 0.901 128 L HN 0.242 nan 8.230 nan 0.000 0.433 129 A N 0.029 122.848 122.820 -0.002 0.000 1.902 129 A HA -0.219 4.104 4.320 0.004 0.000 0.217 129 A C 2.294 179.873 177.584 -0.007 0.000 1.181 129 A CA 1.737 53.769 52.037 -0.009 0.000 0.623 129 A CB -0.444 18.529 19.000 -0.044 0.000 0.818 129 A HN 0.344 nan 8.150 nan 0.000 0.443 130 M N -1.135 118.430 119.600 -0.057 0.000 2.254 130 M HA -0.090 4.393 4.480 0.004 0.000 0.265 130 M C 2.239 178.478 176.300 -0.101 0.000 1.066 130 M CA 1.687 56.917 55.300 -0.116 0.000 1.123 130 M CB -0.273 32.195 32.600 -0.220 0.000 1.388 130 M HN 0.456 nan 8.290 nan 0.000 0.425 131 K N 0.646 121.100 120.400 0.091 0.000 2.057 131 K HA -0.211 4.111 4.320 0.004 0.000 0.206 131 K C 1.578 178.259 176.600 0.135 0.000 1.050 131 K CA 1.834 58.243 56.287 0.204 0.000 0.935 131 K CB -0.039 32.587 32.500 0.210 0.000 0.715 131 K HN 0.099 nan 8.250 nan 0.000 0.439 132 D N -0.250 120.218 120.400 0.113 0.000 2.123 132 D HA -0.144 4.498 4.640 0.004 0.000 0.196 132 D C 1.864 178.212 176.300 0.079 0.000 0.992 132 D CA 1.308 55.383 54.000 0.124 0.000 0.833 132 D CB -0.127 40.771 40.800 0.163 0.000 0.954 132 D HN 0.131 nan 8.370 nan 0.000 0.455 133 S N -1.402 114.329 115.700 0.051 0.000 2.428 133 S HA 0.062 4.534 4.470 0.004 0.000 0.230 133 S C 1.538 176.166 174.600 0.046 0.000 1.014 133 S CA 1.406 59.625 58.200 0.032 0.000 0.957 133 S CB -0.518 62.705 63.200 0.039 0.000 0.784 133 S HN 0.562 nan 8.310 nan 0.000 0.499 134 G N 0.439 109.256 108.800 0.028 0.000 2.176 134 G HA2 -0.250 3.712 3.960 0.004 0.000 0.252 134 G HA3 -0.250 3.712 3.960 0.004 0.000 0.252 134 G C -0.288 174.646 174.900 0.057 0.000 1.024 134 G CA 0.256 45.392 45.100 0.060 0.000 0.755 134 G HN 0.586 nan 8.290 nan 0.000 0.507 135 W N 1.501 122.570 121.300 -0.385 0.000 2.361 135 W HA 0.640 5.300 4.660 0.000 0.000 0.314 135 W C -0.743 175.447 176.519 -0.550 0.000 1.041 135 W CA -0.634 56.529 57.345 -0.303 0.000 1.241 135 W CB 0.923 30.294 29.460 -0.149 0.000 1.279 135 W HN 0.267 nan 8.180 nan 0.000 0.436 136 H N 6.306 125.041 119.070 -0.558 0.000 2.808 136 H HA 0.182 4.740 4.556 0.003 0.000 0.268 136 H C -2.179 172.800 175.328 -0.582 0.000 1.306 136 H CA -1.383 54.414 56.048 -0.418 0.000 1.565 136 H CB 1.049 30.708 29.762 -0.171 0.000 1.632 136 H HN 0.193 nan 8.280 nan 0.000 0.525 137 P HA 0.039 nan 4.420 nan 0.000 0.267 137 P C 0.547 177.731 177.300 -0.194 0.000 1.205 137 P CA 0.084 62.896 63.100 -0.481 0.000 0.765 137 P CB 1.856 33.408 31.700 -0.246 0.000 0.828 138 Q N 0.839 120.544 119.800 -0.159 0.000 2.619 138 Q HA 0.059 4.402 4.340 0.004 0.000 0.230 138 Q C 0.874 176.850 176.000 -0.040 0.000 0.871 138 Q CA 0.553 56.310 55.803 -0.077 0.000 0.934 138 Q CB -0.373 28.322 28.738 -0.071 0.000 1.183 138 Q HN 0.654 nan 8.270 nan 0.000 0.631 139 S N 1.043 116.724 115.700 -0.033 0.000 2.579 139 S HA 0.028 4.500 4.470 0.004 0.000 0.275 139 S C 1.007 175.617 174.600 0.016 0.000 1.345 139 S CA 0.015 58.215 58.200 -0.001 0.000 1.031 139 S CB 1.528 64.737 63.200 0.015 0.000 0.892 139 S HN 0.212 nan 8.310 nan 0.000 0.529 140 E N 2.307 122.520 120.200 0.021 0.000 2.097 140 E HA -0.166 4.186 4.350 0.004 0.000 0.196 140 E C 2.010 178.638 176.600 0.047 0.000 1.000 140 E CA 1.914 58.331 56.400 0.029 0.000 0.804 140 E CB -0.869 28.846 29.700 0.023 0.000 0.740 140 E HN 0.829 nan 8.360 nan 0.000 0.454 141 A N 0.578 123.432 122.820 0.057 0.000 1.902 141 A HA -0.186 4.136 4.320 0.004 0.000 0.217 141 A C 1.933 179.593 177.584 0.126 0.000 1.181 141 A CA 1.873 53.959 52.037 0.081 0.000 0.623 141 A CB -0.644 18.405 19.000 0.082 0.000 0.818 141 A HN 0.289 nan 8.150 nan 0.000 0.443 142 D N -0.656 119.830 120.400 0.144 0.000 2.183 142 D HA -0.087 4.555 4.640 0.004 0.000 0.203 142 D C 2.213 178.635 176.300 0.204 0.000 0.969 142 D CA 1.067 55.214 54.000 0.245 0.000 0.842 142 D CB -0.317 40.572 40.800 0.148 0.000 0.957 142 D HN 0.605 nan 8.370 nan 0.000 0.484 143 Q N 0.178 120.038 119.800 0.100 0.000 2.050 143 Q HA -0.105 4.238 4.340 0.004 0.000 0.202 143 Q C 2.415 178.468 176.000 0.089 0.000 0.980 143 Q CA 1.511 57.364 55.803 0.083 0.000 0.840 143 Q CB -0.021 28.744 28.738 0.045 0.000 0.898 143 Q HN 0.325 nan 8.270 nan 0.000 0.424 144 V N -2.259 117.699 119.914 0.073 0.000 2.809 144 V HA 0.015 4.138 4.120 0.004 0.000 0.256 144 V C 1.875 178.001 176.094 0.053 0.000 1.080 144 V CA 1.539 63.870 62.300 0.051 0.000 1.102 144 V CB -0.777 31.068 31.823 0.037 0.000 0.705 144 V HN 0.250 nan 8.190 nan 0.000 0.475 145 A N 0.049 122.923 122.820 0.089 0.000 2.206 145 A HA 0.222 4.544 4.320 0.004 0.000 0.211 145 A C 1.260 178.877 177.584 0.056 0.000 1.158 145 A CA 1.045 53.122 52.037 0.068 0.000 0.761 145 A CB -0.513 18.550 19.000 0.105 0.000 0.801 145 A HN 0.587 nan 8.150 nan 0.000 0.473 146 T N 0.185 114.808 114.554 0.116 0.000 2.786 146 T HA 0.572 4.924 4.350 0.004 0.000 0.283 146 T C 0.280 175.025 174.700 0.074 0.000 0.992 146 T CA 0.007 62.187 62.100 0.133 0.000 0.954 146 T CB 1.532 70.596 68.868 0.327 0.000 0.934 146 T HN 0.340 nan 8.240 nan 0.000 0.440 147 G N 1.259 110.074 108.800 0.026 0.000 2.887 147 G HA2 0.752 4.714 3.960 0.004 0.000 0.277 147 G HA3 0.752 4.714 3.960 0.004 0.000 0.277 147 G C -1.271 173.648 174.900 0.032 0.000 1.346 147 G CA -0.755 44.347 45.100 0.003 0.000 1.058 147 G HN 0.670 nan 8.290 nan 0.000 0.535 148 V N -0.585 119.347 119.914 0.031 0.000 2.760 148 V HA 0.731 4.854 4.120 0.004 0.000 0.309 148 V C -0.301 175.842 176.094 0.081 0.000 1.077 148 V CA -0.595 61.740 62.300 0.059 0.000 0.910 148 V CB 1.665 33.530 31.823 0.071 0.000 1.008 148 V HN 1.324 nan 8.190 nan 0.000 0.424 149 A N 5.881 128.762 122.820 0.101 0.000 2.855 149 A HA 0.825 5.147 4.320 0.004 0.000 0.313 149 A C -0.942 176.707 177.584 0.108 0.000 1.173 149 A CA -0.176 51.956 52.037 0.158 0.000 0.753 149 A CB 0.254 19.392 19.000 0.229 0.000 1.200 149 A HN 0.725 nan 8.150 nan 0.000 0.442 150 I N 2.056 122.674 120.570 0.080 0.000 2.418 150 I HA 0.558 4.730 4.170 0.004 0.000 0.287 150 I C 0.766 176.907 176.117 0.039 0.000 1.008 150 I CA -0.580 60.749 61.300 0.048 0.000 1.104 150 I CB 2.248 40.268 38.000 0.033 0.000 1.264 150 I HN 0.591 nan 8.210 nan 0.000 0.438 151 G N 6.213 115.035 108.800 0.037 0.000 2.491 151 G HA2 0.834 4.797 3.960 0.004 0.000 0.327 151 G HA3 0.834 4.797 3.960 0.004 0.000 0.327 151 G C -0.828 174.083 174.900 0.018 0.000 1.189 151 G CA -0.671 44.448 45.100 0.031 0.000 0.956 151 G HN 0.444 nan 8.290 nan 0.000 0.491 152 M N 0.216 119.827 119.600 0.018 0.000 2.386 152 M HA 0.325 4.807 4.480 0.004 0.000 0.293 152 M C 1.160 177.475 176.300 0.026 0.000 1.120 152 M CA -0.729 54.579 55.300 0.014 0.000 0.909 152 M CB 2.691 35.296 32.600 0.008 0.000 1.661 152 M HN 0.684 nan 8.290 nan 0.000 0.452 153 G N 2.464 111.281 108.800 0.028 0.000 2.408 153 G HA2 0.103 4.065 3.960 0.004 0.000 0.215 153 G HA3 0.103 4.065 3.960 0.004 0.000 0.215 153 G C 0.282 175.212 174.900 0.051 0.000 1.156 153 G CA 0.464 45.593 45.100 0.048 0.000 0.793 153 G HN 0.565 nan 8.290 nan 0.000 0.535 154 M N 0.588 120.214 119.600 0.043 0.000 2.325 154 M HA 0.388 4.870 4.480 0.004 0.000 0.285 154 M C -1.252 175.070 176.300 0.036 0.000 1.119 154 M CA -0.961 54.366 55.300 0.046 0.000 0.959 154 M CB 2.173 34.823 32.600 0.082 0.000 1.737 154 M HN 0.144 nan 8.290 nan 0.000 0.486 155 I N 2.032 122.617 120.570 0.025 0.000 2.634 155 I HA 0.450 4.622 4.170 0.004 0.000 0.284 155 I C -2.258 173.884 176.117 0.042 0.000 1.124 155 I CA -1.634 59.680 61.300 0.023 0.000 1.417 155 I CB -0.074 37.928 38.000 0.004 0.000 1.396 155 I HN 0.440 nan 8.210 nan 0.000 0.571 156 P HA 0.034 nan 4.420 nan 0.000 0.258 156 P C 0.472 177.814 177.300 0.070 0.000 1.187 156 P CA 0.282 63.421 63.100 0.065 0.000 0.767 156 P CB 0.462 32.203 31.700 0.068 0.000 0.770 157 L N 2.434 123.699 121.223 0.070 0.000 2.217 157 L HA -0.139 4.204 4.340 0.004 0.000 0.211 157 L C 1.919 178.835 176.870 0.076 0.000 1.107 157 L CA 1.298 56.179 54.840 0.067 0.000 0.783 157 L CB -0.492 41.599 42.059 0.054 0.000 0.919 157 L HN 0.286 nan 8.230 nan 0.000 0.442 158 E N 0.087 120.332 120.200 0.074 0.000 2.150 158 E HA -0.159 4.193 4.350 0.004 0.000 0.193 158 E C 2.268 178.918 176.600 0.084 0.000 0.985 158 E CA 1.333 57.773 56.400 0.067 0.000 0.814 158 E CB -0.257 29.477 29.700 0.058 0.000 0.752 158 E HN 0.439 nan 8.360 nan 0.000 0.466 159 V N -1.918 118.064 119.914 0.113 0.000 2.407 159 V HA -0.219 3.904 4.120 0.004 0.000 0.248 159 V C 2.082 178.307 176.094 0.217 0.000 1.055 159 V CA 1.481 63.878 62.300 0.162 0.000 1.049 159 V CB -0.956 30.986 31.823 0.198 0.000 0.662 159 V HN 0.066 nan 8.190 nan 0.000 0.455 160 V N 2.246 122.303 119.914 0.239 0.000 2.261 160 V HA -0.232 3.890 4.120 0.004 0.000 0.246 160 V C 3.093 179.252 176.094 0.108 0.000 1.047 160 V CA 2.705 65.168 62.300 0.271 0.000 1.015 160 V CB -1.021 30.930 31.823 0.213 0.000 0.642 160 V HN 0.815 nan 8.190 nan 0.000 0.446 161 S N -0.221 115.525 115.700 0.077 0.000 2.402 161 S HA -0.217 4.255 4.470 0.004 0.000 0.229 161 S C 1.782 176.392 174.600 0.017 0.000 1.021 161 S CA 1.569 59.793 58.200 0.041 0.000 0.974 161 S CB -0.447 62.774 63.200 0.035 0.000 0.800 161 S HN 0.710 nan 8.310 nan 0.000 0.484 162 E N 1.062 121.272 120.200 0.018 0.000 2.072 162 E HA -0.057 4.296 4.350 0.004 0.000 0.190 162 E C 2.153 178.731 176.600 -0.037 0.000 0.982 162 E CA 1.534 57.934 56.400 0.001 0.000 0.803 162 E CB -0.395 29.315 29.700 0.018 0.000 0.755 162 E HN 0.552 nan 8.360 nan 0.000 0.453 163 T N 0.968 115.464 114.554 -0.097 0.000 2.746 163 T HA -0.166 4.187 4.350 0.004 0.000 0.267 163 T C 2.001 176.590 174.700 -0.185 0.000 1.039 163 T CA 1.146 63.089 62.100 -0.261 0.000 1.142 163 T CB -0.262 68.166 68.868 -0.734 0.000 0.866 163 T HN 0.243 nan 8.240 nan 0.000 0.444 164 A N 1.298 124.053 122.820 -0.108 0.000 1.883 164 A HA -0.056 4.266 4.320 0.004 0.000 0.217 164 A C 2.253 179.871 177.584 0.056 0.000 1.186 164 A CA 1.456 53.506 52.037 0.021 0.000 0.624 164 A CB -0.853 18.170 19.000 0.039 0.000 0.822 164 A HN 0.413 nan 8.150 nan 0.000 0.444 165 L N 0.360 121.591 121.223 0.013 0.000 2.027 165 L HA -0.158 4.185 4.340 0.004 0.000 0.206 165 L C 2.106 178.977 176.870 0.000 0.000 1.074 165 L CA 2.531 57.372 54.840 0.003 0.000 0.745 165 L CB -0.759 41.297 42.059 -0.004 0.000 0.898 165 L HN 0.475 nan 8.230 nan 0.000 0.433 166 N N -0.741 117.960 118.700 0.002 0.000 2.104 166 N HA -0.305 4.438 4.740 0.004 0.000 0.190 166 N C 1.847 177.385 175.510 0.047 0.000 1.024 166 N CA 1.897 54.950 53.050 0.006 0.000 0.853 166 N CB -0.491 37.988 38.487 -0.013 0.000 1.008 166 N HN 0.462 nan 8.380 nan 0.000 0.424 167 F N 1.335 121.227 119.950 -0.097 0.000 2.146 167 F HA -0.011 4.519 4.527 0.004 0.000 0.298 167 F C 2.180 177.960 175.800 -0.034 0.000 1.096 167 F CA 1.318 59.274 58.000 -0.072 0.000 1.275 167 F CB -0.492 38.450 39.000 -0.096 0.000 1.008 167 F HN 0.086 nan 8.300 nan 0.000 0.480 168 Q N -0.270 119.416 119.800 -0.190 0.000 2.291 168 Q HA -0.091 4.251 4.340 0.004 0.000 0.205 168 Q C 1.983 177.870 176.000 -0.189 0.000 0.970 168 Q CA 1.804 57.446 55.803 -0.267 0.000 0.876 168 Q CB -0.467 28.200 28.738 -0.120 0.000 0.935 168 Q HN 0.435 nan 8.270 nan 0.000 0.455 169 T N 0.083 114.568 114.554 -0.115 0.000 2.990 169 T HA 0.075 4.427 4.350 0.004 0.000 0.237 169 T C 1.602 176.261 174.700 -0.068 0.000 1.009 169 T CA 0.386 62.439 62.100 -0.077 0.000 1.195 169 T CB 0.170 69.012 68.868 -0.044 0.000 0.885 169 T HN 0.122 nan 8.240 nan 0.000 0.424 170 K N 0.627 121.000 120.400 -0.045 0.000 2.400 170 K HA 0.389 4.711 4.320 0.004 0.000 0.194 170 K C 1.031 177.624 176.600 -0.012 0.000 1.033 170 K CA 0.260 56.534 56.287 -0.023 0.000 1.021 170 K CB 0.384 32.880 32.500 -0.007 0.000 0.808 170 K HN 0.456 nan 8.250 nan 0.000 0.505 171 G N 0.818 109.600 108.800 -0.030 0.000 2.685 171 G HA2 -0.349 3.614 3.960 0.004 0.000 0.387 171 G HA3 -0.349 3.614 3.960 0.004 0.000 0.387 171 G C 0.093 175.138 174.900 0.242 0.000 1.324 171 G CA -0.059 45.043 45.100 0.004 0.000 0.878 171 G HN 0.142 nan 8.290 nan 0.000 0.527 172 Y N 1.062 121.504 120.300 0.236 0.000 2.151 172 Y HA -0.170 4.382 4.550 0.004 0.000 0.284 172 Y C 2.656 178.636 175.900 0.133 0.000 1.166 172 Y CA 2.976 61.258 58.100 0.303 0.000 1.163 172 Y CB -0.439 38.160 38.460 0.233 0.000 0.974 172 Y HN 0.571 nan 8.280 nan 0.000 0.511 173 N N -0.560 118.132 118.700 -0.014 0.000 2.453 173 N HA -0.112 4.631 4.740 0.004 0.000 0.183 173 N C 0.987 176.415 175.510 -0.137 0.000 1.041 173 N CA 0.691 53.660 53.050 -0.134 0.000 0.900 173 N CB 0.052 38.548 38.487 0.015 0.000 0.961 173 N HN 0.144 nan 8.380 nan 0.000 0.443 174 K N 0.272 120.626 120.400 -0.076 0.000 2.358 174 K HA 0.185 4.507 4.320 0.004 0.000 0.197 174 K C -0.356 176.199 176.600 -0.075 0.000 1.025 174 K CA -0.016 56.238 56.287 -0.056 0.000 1.104 174 K CB 0.404 32.895 32.500 -0.015 0.000 0.855 174 K HN -0.033 nan 8.250 nan 0.000 0.531 175 V N 2.366 122.202 119.914 -0.131 0.000 2.521 175 V HA 0.003 4.126 4.120 0.004 0.000 0.286 175 V C 0.863 176.861 176.094 -0.161 0.000 1.034 175 V CA -0.218 61.981 62.300 -0.169 0.000 1.045 175 V CB 1.014 32.685 31.823 -0.253 0.000 0.974 175 V HN 0.168 nan 8.190 nan 0.000 0.480 176 S N 6.519 122.171 115.700 -0.079 0.000 2.560 176 S HA 0.178 4.650 4.470 0.004 0.000 0.284 176 S C -1.231 173.315 174.600 -0.090 0.000 1.327 176 S CA -0.899 57.279 58.200 -0.037 0.000 1.055 176 S CB 0.895 64.162 63.200 0.112 0.000 0.868 176 S HN 0.674 nan 8.310 nan 0.000 0.506 177 P HA 0.097 nan 4.420 nan 0.000 0.237 177 P C 0.064 177.135 177.300 -0.381 0.000 1.178 177 P CA 0.698 63.569 63.100 -0.382 0.000 0.766 177 P CB 0.018 31.371 31.700 -0.579 0.000 0.876 178 F N -3.106 116.877 119.950 0.056 0.000 2.695 178 F HA 0.224 4.753 4.527 0.004 0.000 0.303 178 F C 1.785 177.635 175.800 0.083 0.000 1.091 178 F CA -0.527 57.504 58.000 0.051 0.000 1.300 178 F CB -0.884 38.142 39.000 0.043 0.000 1.071 178 F HN -0.163 nan 8.300 nan 0.000 0.578 179 F N 0.736 120.738 119.950 0.087 0.000 2.095 179 F HA -0.191 4.339 4.527 0.004 0.000 0.298 179 F C 2.048 177.869 175.800 0.034 0.000 1.104 179 F CA 1.475 59.503 58.000 0.047 0.000 1.232 179 F CB -0.733 38.261 39.000 -0.010 0.000 0.987 179 F HN -0.165 nan 8.300 nan 0.000 0.475 180 V N 1.512 121.272 119.914 -0.257 0.000 2.261 180 V HA -0.233 3.889 4.120 0.004 0.000 0.246 180 V C -0.162 175.813 176.094 -0.199 0.000 1.047 180 V CA 2.559 64.654 62.300 -0.341 0.000 1.015 180 V CB -1.913 29.812 31.823 -0.163 0.000 0.642 180 V HN 0.205 nan 8.190 nan 0.000 0.446 181 P HA -0.201 nan 4.420 nan 0.000 0.216 181 P C 1.547 178.835 177.300 -0.021 0.000 1.154 181 P CA 1.579 64.678 63.100 -0.001 0.000 0.865 181 P CB -0.096 31.665 31.700 0.102 0.000 0.789 182 K N -0.668 119.724 120.400 -0.013 0.000 2.362 182 K HA -0.059 4.263 4.320 0.004 0.000 0.200 182 K C 1.740 178.303 176.600 -0.061 0.000 1.046 182 K CA 1.089 57.373 56.287 -0.004 0.000 0.952 182 K CB -0.381 32.160 32.500 0.068 0.000 0.753 182 K HN 0.350 nan 8.250 nan 0.000 0.466 183 I N -2.487 117.983 120.570 -0.167 0.000 4.082 183 I HA 0.172 4.344 4.170 0.004 0.000 0.337 183 I C -0.175 175.865 176.117 -0.128 0.000 1.352 183 I CA -0.392 60.804 61.300 -0.174 0.000 1.097 183 I CB 0.324 38.127 38.000 -0.328 0.000 1.048 183 I HN -0.178 nan 8.210 nan 0.000 0.393 184 L N 1.460 122.621 121.223 -0.104 0.000 2.276 184 L HA 0.277 4.619 4.340 0.004 0.000 0.286 184 L C 1.395 178.240 176.870 -0.042 0.000 1.061 184 L CA -0.505 54.292 54.840 -0.071 0.000 0.807 184 L CB 2.139 44.160 42.059 -0.063 0.000 1.177 184 L HN -0.005 nan 8.230 nan 0.000 0.429 185 V N 2.823 122.716 119.914 -0.035 0.000 2.469 185 V HA -0.264 3.859 4.120 0.004 0.000 0.251 185 V C 2.102 178.185 176.094 -0.018 0.000 1.064 185 V CA 2.073 64.360 62.300 -0.021 0.000 1.066 185 V CB -0.590 31.222 31.823 -0.019 0.000 0.667 185 V HN 1.017 nan 8.190 nan 0.000 0.461 186 N N -0.794 117.892 118.700 -0.023 0.000 2.461 186 N HA -0.082 4.660 4.740 0.004 0.000 0.188 186 N C 1.402 176.909 175.510 -0.004 0.000 1.134 186 N CA 0.530 53.569 53.050 -0.018 0.000 0.878 186 N CB -0.060 38.411 38.487 -0.027 0.000 0.972 186 N HN 0.303 nan 8.380 nan 0.000 0.456 187 M N 0.519 120.117 119.600 -0.004 0.000 2.319 187 M HA 0.133 4.615 4.480 0.004 0.000 0.265 187 M C 2.112 178.422 176.300 0.016 0.000 1.068 187 M CA 0.491 55.794 55.300 0.005 0.000 1.118 187 M CB -0.923 31.678 32.600 0.002 0.000 1.395 187 M HN 0.298 nan 8.290 nan 0.000 0.435 188 A N 0.532 123.362 122.820 0.016 0.000 1.858 188 A HA -0.019 4.303 4.320 0.004 0.000 0.216 188 A C 2.434 180.042 177.584 0.039 0.000 1.190 188 A CA 2.137 54.190 52.037 0.027 0.000 0.617 188 A CB -0.976 18.035 19.000 0.020 0.000 0.827 188 A HN 0.441 nan 8.150 nan 0.000 0.443 189 A N -0.542 122.299 122.820 0.035 0.000 1.908 189 A HA 0.074 4.397 4.320 0.004 0.000 0.218 189 A C 2.406 180.019 177.584 0.048 0.000 1.181 189 A CA 2.087 54.152 52.037 0.047 0.000 0.627 189 A CB -1.410 17.615 19.000 0.042 0.000 0.818 189 A HN 0.761 nan 8.150 nan 0.000 0.445 190 G N -1.389 107.432 108.800 0.034 0.000 2.421 190 G HA2 -0.196 3.767 3.960 0.004 0.000 0.216 190 G HA3 -0.196 3.767 3.960 0.004 0.000 0.216 190 G C 1.600 176.519 174.900 0.032 0.000 1.171 190 G CA 0.941 46.058 45.100 0.029 0.000 0.775 190 G HN 0.454 nan 8.290 nan 0.000 0.543 191 Q N 0.159 119.978 119.800 0.032 0.000 2.079 191 Q HA -0.025 4.317 4.340 0.004 0.000 0.200 191 Q C 3.004 179.027 176.000 0.039 0.000 0.974 191 Q CA 0.915 56.732 55.803 0.024 0.000 0.840 191 Q CB -0.740 28.011 28.738 0.022 0.000 0.898 191 Q HN 0.384 nan 8.270 nan 0.000 0.430 192 V N 0.915 120.886 119.914 0.096 0.000 2.332 192 V HA -0.249 3.873 4.120 0.004 0.000 0.248 192 V C 2.559 178.777 176.094 0.207 0.000 1.055 192 V CA 1.981 64.406 62.300 0.208 0.000 1.038 192 V CB -0.741 31.204 31.823 0.204 0.000 0.651 192 V HN 0.376 nan 8.190 nan 0.000 0.450 193 S N -0.320 115.452 115.700 0.121 0.000 2.356 193 S HA -0.174 4.298 4.470 0.004 0.000 0.223 193 S C 1.923 176.559 174.600 0.059 0.000 1.032 193 S CA 1.882 60.141 58.200 0.098 0.000 1.005 193 S CB -0.362 62.876 63.200 0.063 0.000 0.867 193 S HN 0.507 nan 8.310 nan 0.000 0.449 194 I N 1.039 121.621 120.570 0.019 0.000 2.142 194 I HA -0.158 4.014 4.170 0.004 0.000 0.240 194 I C 2.874 178.945 176.117 -0.075 0.000 1.078 194 I CA 1.451 62.741 61.300 -0.017 0.000 1.343 194 I CB -0.322 37.665 38.000 -0.021 0.000 1.046 194 I HN 0.239 nan 8.210 nan 0.000 0.405 195 R N -0.487 119.915 120.500 -0.163 0.000 2.148 195 R HA -0.136 4.207 4.340 0.004 0.000 0.227 195 R C 1.130 177.071 176.300 -0.599 0.000 1.103 195 R CA 1.236 57.088 56.100 -0.413 0.000 0.983 195 R CB -0.090 29.865 30.300 -0.574 0.000 0.874 195 R HN 0.382 nan 8.270 nan 0.000 0.451 196 Y N -0.197 120.128 120.300 0.043 0.000 2.557 196 Y HA 0.264 4.816 4.550 0.003 0.000 0.247 196 Y C -0.190 175.727 175.900 0.028 0.000 1.164 196 Y CA -0.701 57.426 58.100 0.046 0.000 1.218 196 Y CB 0.377 38.878 38.460 0.069 0.000 1.210 196 Y HN -0.166 nan 8.280 nan 0.000 0.529 197 K N 0.770 121.227 120.400 0.093 0.000 3.162 197 K HA -0.184 4.139 4.320 0.004 0.000 0.268 197 K C -1.117 175.531 176.600 0.081 0.000 1.062 197 K CA 0.340 56.664 56.287 0.062 0.000 0.769 197 K CB -2.093 30.430 32.500 0.039 0.000 1.274 197 K HN 0.306 nan 8.250 nan 0.000 0.478 198 L N 0.874 122.156 121.223 0.099 0.000 2.264 198 L HA 0.256 4.598 4.340 0.004 0.000 0.287 198 L C 1.100 178.008 176.870 0.063 0.000 1.039 198 L CA -0.457 54.443 54.840 0.099 0.000 0.829 198 L CB 1.006 43.140 42.059 0.126 0.000 1.211 198 L HN 0.116 nan 8.230 nan 0.000 0.427 199 K N 1.748 122.178 120.400 0.051 0.000 2.358 199 K HA 0.195 4.517 4.320 0.004 0.000 0.200 199 K C 1.092 177.697 176.600 0.010 0.000 1.030 199 K CA -0.179 56.124 56.287 0.028 0.000 1.097 199 K CB 1.045 33.562 32.500 0.028 0.000 0.862 199 K HN 0.755 nan 8.250 nan 0.000 0.534 200 G N 2.492 111.296 108.800 0.007 0.000 2.525 200 G HA2 0.135 4.097 3.960 0.004 0.000 0.276 200 G HA3 0.135 4.097 3.960 0.004 0.000 0.276 200 G C -2.436 172.416 174.900 -0.080 0.000 1.388 200 G CA -0.940 44.139 45.100 -0.034 0.000 1.050 200 G HN -0.100 nan 8.290 nan 0.000 0.520 201 P HA 0.019 nan 4.420 nan 0.000 0.261 201 P C -0.697 176.511 177.300 -0.154 0.000 1.173 201 P CA 0.594 63.529 63.100 -0.275 0.000 0.760 201 P CB 0.336 31.650 31.700 -0.644 0.000 0.783 202 N N 1.707 120.360 118.700 -0.078 0.000 2.524 202 N HA 0.217 4.959 4.740 0.004 0.000 0.261 202 N C -1.282 174.277 175.510 0.080 0.000 0.998 202 N CA -0.457 52.598 53.050 0.007 0.000 0.915 202 N CB 0.474 38.965 38.487 0.007 0.000 1.187 202 N HN 0.416 nan 8.380 nan 0.000 0.507 203 H N 2.354 121.419 119.070 -0.009 0.000 2.806 203 H HA 0.717 5.275 4.556 0.004 0.000 0.367 203 H C -1.800 173.565 175.328 0.061 0.000 1.136 203 H CA -0.790 55.285 56.048 0.044 0.000 1.178 203 H CB 1.928 31.762 29.762 0.120 0.000 1.718 203 H HN 0.592 nan 8.280 nan 0.000 0.540 204 A N 4.685 127.357 122.820 -0.246 0.000 2.402 204 A HA 0.471 4.793 4.320 0.004 0.000 0.291 204 A C -0.787 176.681 177.584 -0.194 0.000 1.051 204 A CA -0.511 51.450 52.037 -0.126 0.000 0.716 204 A CB 0.763 19.724 19.000 -0.064 0.000 1.223 204 A HN 0.439 nan 8.150 nan 0.000 0.425 205 V N -0.069 119.809 119.914 -0.060 0.000 2.834 205 V HA 0.935 5.058 4.120 0.004 0.000 0.313 205 V C 0.224 176.331 176.094 0.022 0.000 1.060 205 V CA -0.408 61.881 62.300 -0.019 0.000 0.989 205 V CB 1.801 33.672 31.823 0.079 0.000 1.041 205 V HN 1.140 nan 8.190 nan 0.000 0.459 206 S N 1.416 117.137 115.700 0.034 0.000 2.496 206 S HA 0.512 4.984 4.470 0.004 0.000 0.221 206 S C 0.016 174.668 174.600 0.087 0.000 1.260 206 S CA 0.142 58.374 58.200 0.053 0.000 1.181 206 S CB 0.299 63.514 63.200 0.025 0.000 1.136 206 S HN 1.330 nan 8.310 nan 0.000 0.467 207 T N 1.361 116.000 114.554 0.142 0.000 3.483 207 T HA 0.700 5.052 4.350 0.004 0.000 0.258 207 T C 1.012 175.820 174.700 0.179 0.000 1.013 207 T CA 0.232 62.444 62.100 0.187 0.000 1.078 207 T CB 0.241 69.313 68.868 0.339 0.000 1.111 207 T HN 1.323 nan 8.240 nan 0.000 0.538 208 A N 0.858 123.772 122.820 0.156 0.000 5.395 208 A HA -0.317 4.005 4.320 0.004 0.000 0.324 208 A C 1.955 179.637 177.584 0.163 0.000 1.813 208 A CA 1.418 53.568 52.037 0.188 0.000 0.714 208 A CB -1.935 17.253 19.000 0.314 0.000 1.374 208 A HN 1.043 nan 8.150 nan 0.000 0.390 209 C N -0.511 118.921 119.300 0.220 0.000 2.449 209 C HA 0.197 4.660 4.460 0.004 0.000 0.283 209 C C 2.476 177.511 174.990 0.075 0.000 1.453 209 C CA 1.345 60.484 59.018 0.201 0.000 1.779 209 C CB -1.759 26.196 27.740 0.358 0.000 1.779 209 C HN 0.777 nan 8.230 nan 0.000 0.546 210 T N 0.271 114.838 114.554 0.022 0.000 3.060 210 T HA -0.038 4.315 4.350 0.004 0.000 0.249 210 T C 1.722 176.369 174.700 -0.088 0.000 1.079 210 T CA 0.862 62.891 62.100 -0.119 0.000 1.013 210 T CB -0.204 68.558 68.868 -0.176 0.000 0.975 210 T HN 0.532 nan 8.240 nan 0.000 0.518 211 T N 1.898 116.486 114.554 0.057 0.000 2.592 211 T HA -0.194 4.158 4.350 0.004 0.000 0.267 211 T C 2.312 177.051 174.700 0.064 0.000 1.060 211 T CA 1.896 64.061 62.100 0.108 0.000 1.167 211 T CB -0.890 68.026 68.868 0.079 0.000 0.863 211 T HN 0.542 nan 8.240 nan 0.000 0.431 212 G N 0.500 109.301 108.800 0.002 0.000 2.422 212 G HA2 0.040 4.002 3.960 0.004 0.000 0.218 212 G HA3 0.040 4.002 3.960 0.004 0.000 0.218 212 G C 1.760 176.632 174.900 -0.046 0.000 1.140 212 G CA 0.934 46.018 45.100 -0.026 0.000 0.775 212 G HN 0.626 nan 8.290 nan 0.000 0.545 213 A N 0.348 123.120 122.820 -0.081 0.000 1.897 213 A HA 0.061 4.383 4.320 0.004 0.000 0.215 213 A C 1.997 179.552 177.584 -0.049 0.000 1.181 213 A CA 1.535 53.510 52.037 -0.103 0.000 0.620 213 A CB -0.646 18.265 19.000 -0.148 0.000 0.821 213 A HN 0.513 nan 8.150 nan 0.000 0.443 214 H N -0.502 118.608 119.070 0.067 0.000 2.352 214 H HA -0.044 4.514 4.556 0.004 0.000 0.299 214 H C 2.486 177.828 175.328 0.022 0.000 1.097 214 H CA 1.028 57.152 56.048 0.126 0.000 1.311 214 H CB 0.038 29.902 29.762 0.169 0.000 1.377 214 H HN 0.553 nan 8.280 nan 0.000 0.504 215 A N 0.436 123.345 122.820 0.148 0.000 1.902 215 A HA -0.151 4.172 4.320 0.004 0.000 0.217 215 A C 2.581 180.175 177.584 0.017 0.000 1.181 215 A CA 1.671 53.772 52.037 0.107 0.000 0.623 215 A CB -0.773 18.275 19.000 0.080 0.000 0.818 215 A HN 0.218 nan 8.150 nan 0.000 0.443 216 V N -0.135 119.743 119.914 -0.060 0.000 2.307 216 V HA -0.150 3.972 4.120 0.004 0.000 0.245 216 V C 2.854 178.813 176.094 -0.224 0.000 1.045 216 V CA 1.952 64.183 62.300 -0.115 0.000 1.024 216 V CB -1.538 30.206 31.823 -0.132 0.000 0.651 216 V HN 0.601 nan 8.190 nan 0.000 0.449 217 G N -0.228 108.264 108.800 -0.514 0.000 2.440 217 G HA2 -0.262 3.700 3.960 0.004 0.000 0.218 217 G HA3 -0.262 3.700 3.960 0.004 0.000 0.218 217 G C 1.243 175.699 174.900 -0.739 0.000 1.154 217 G CA 1.107 45.449 45.100 -1.264 0.000 0.767 217 G HN 0.503 nan 8.290 nan 0.000 0.552 218 D N 0.573 120.747 120.400 -0.377 0.000 2.144 218 D HA -0.044 4.599 4.640 0.004 0.000 0.199 218 D C 2.872 178.992 176.300 -0.299 0.000 0.984 218 D CA 1.121 54.956 54.000 -0.275 0.000 0.834 218 D CB -0.263 40.460 40.800 -0.129 0.000 0.955 218 D HN 0.255 nan 8.370 nan 0.000 0.465 219 S N 0.404 116.087 115.700 -0.029 0.000 2.368 219 S HA -0.128 4.345 4.470 0.004 0.000 0.224 219 S C 1.682 176.327 174.600 0.074 0.000 1.029 219 S CA 0.412 58.686 58.200 0.123 0.000 0.988 219 S CB -0.379 62.878 63.200 0.094 0.000 0.838 219 S HN 0.296 nan 8.310 nan 0.000 0.462 220 F N 3.445 123.318 119.950 -0.129 0.000 2.065 220 F HA -0.172 4.357 4.527 0.004 0.000 0.298 220 F C 2.243 177.992 175.800 -0.085 0.000 1.112 220 F CA 1.487 59.420 58.000 -0.112 0.000 1.212 220 F CB -0.361 38.553 39.000 -0.142 0.000 0.975 220 F HN -0.024 nan 8.300 nan 0.000 0.476 221 R N -0.122 120.100 120.500 -0.464 0.000 2.081 221 R HA -0.162 4.180 4.340 0.004 0.000 0.235 221 R C 2.252 178.351 176.300 -0.335 0.000 1.131 221 R CA 1.568 57.346 56.100 -0.536 0.000 0.960 221 R CB -1.515 28.569 30.300 -0.360 0.000 0.856 221 R HN 0.346 nan 8.270 nan 0.000 0.436 222 F N 0.983 120.827 119.950 -0.177 0.000 2.134 222 F HA -0.118 4.412 4.527 0.004 0.000 0.299 222 F C 2.415 178.152 175.800 -0.105 0.000 1.097 222 F CA 0.820 58.744 58.000 -0.127 0.000 1.264 222 F CB -0.725 38.200 39.000 -0.125 0.000 1.001 222 F HN -0.088 nan 8.300 nan 0.000 0.479 223 I N -0.388 120.209 120.570 0.045 0.000 2.202 223 I HA -0.276 3.897 4.170 0.004 0.000 0.242 223 I C 2.629 178.673 176.117 -0.121 0.000 1.091 223 I CA 1.222 62.499 61.300 -0.037 0.000 1.368 223 I CB -0.883 37.092 38.000 -0.043 0.000 1.058 223 I HN 0.068 nan 8.210 nan 0.000 0.410 224 A N -0.005 122.645 122.820 -0.283 0.000 1.940 224 A HA -0.319 4.004 4.320 0.004 0.000 0.219 224 A C 2.169 179.559 177.584 -0.324 0.000 1.176 224 A CA 2.212 53.956 52.037 -0.488 0.000 0.631 224 A CB -1.049 17.300 19.000 -1.084 0.000 0.814 224 A HN 0.554 nan 8.150 nan 0.000 0.446 225 H N -1.675 117.247 119.070 -0.247 0.000 2.470 225 H HA 0.240 4.798 4.556 0.004 0.000 0.289 225 H C 1.411 176.706 175.328 -0.055 0.000 1.033 225 H CA 1.536 57.520 56.048 -0.107 0.000 1.331 225 H CB 0.045 29.779 29.762 -0.046 0.000 1.414 225 H HN 0.597 nan 8.280 nan 0.000 0.545 226 G N -0.134 108.665 108.800 -0.002 0.000 2.163 226 G HA2 -0.226 3.737 3.960 0.004 0.000 0.213 226 G HA3 -0.226 3.737 3.960 0.004 0.000 0.213 226 G C 0.751 175.671 174.900 0.035 0.000 0.991 226 G CA 0.378 45.463 45.100 -0.025 0.000 0.653 226 G HN 0.489 nan 8.290 nan 0.000 0.518 227 D N 0.379 120.844 120.400 0.108 0.000 2.224 227 D HA 0.345 4.987 4.640 0.004 0.000 0.205 227 D C 1.384 177.673 176.300 -0.018 0.000 0.965 227 D CA 1.672 55.708 54.000 0.060 0.000 0.852 227 D CB 0.344 41.182 40.800 0.064 0.000 0.947 227 D HN 1.037 nan 8.370 nan 0.000 0.494 228 A N -0.046 122.763 122.820 -0.018 0.000 2.609 228 A HA 0.390 4.713 4.320 0.004 0.000 0.291 228 A C -0.615 176.916 177.584 -0.088 0.000 1.096 228 A CA -0.613 51.391 52.037 -0.054 0.000 0.684 228 A CB 1.483 20.442 19.000 -0.068 0.000 1.282 228 A HN -0.272 nan 8.150 nan 0.000 0.412 229 D N -0.608 119.698 120.400 -0.157 0.000 2.388 229 D HA 0.283 4.925 4.640 0.004 0.000 0.208 229 D C -0.045 175.986 176.300 -0.449 0.000 1.035 229 D CA 1.099 54.914 54.000 -0.308 0.000 0.875 229 D CB 0.972 41.521 40.800 -0.419 0.000 0.984 229 D HN 0.249 nan 8.370 nan 0.000 0.508 230 V N 1.535 121.247 119.914 -0.336 0.000 2.760 230 V HA 0.437 4.560 4.120 0.004 0.000 0.309 230 V C -0.632 175.389 176.094 -0.122 0.000 1.077 230 V CA -0.692 61.415 62.300 -0.321 0.000 0.910 230 V CB 2.698 34.217 31.823 -0.506 0.000 1.008 230 V HN -0.093 nan 8.190 nan 0.000 0.424 231 M N 3.635 123.186 119.600 -0.082 0.000 2.393 231 M HA 0.528 5.010 4.480 0.004 0.000 0.299 231 M C -0.974 175.325 176.300 -0.001 0.000 1.103 231 M CA -0.620 54.672 55.300 -0.012 0.000 0.910 231 M CB 2.045 34.659 32.600 0.024 0.000 1.659 231 M HN 0.358 nan 8.290 nan 0.000 0.445 232 V N 2.834 122.764 119.914 0.026 0.000 2.334 232 V HA 0.706 4.828 4.120 0.004 0.000 0.267 232 V C 0.132 176.240 176.094 0.023 0.000 1.040 232 V CA -0.526 61.786 62.300 0.020 0.000 0.866 232 V CB 0.741 32.585 31.823 0.034 0.000 1.019 232 V HN 0.919 nan 8.190 nan 0.000 0.468 233 A N 3.934 126.757 122.820 0.005 0.000 2.365 233 A HA 1.045 5.367 4.320 0.004 0.000 0.318 233 A C 0.244 177.820 177.584 -0.015 0.000 1.091 233 A CA 0.150 52.194 52.037 0.012 0.000 0.763 233 A CB 1.972 20.978 19.000 0.010 0.000 1.248 233 A HN 1.248 nan 8.150 nan 0.000 0.442 234 G N -0.356 108.442 108.800 -0.004 0.000 2.399 234 G HA2 0.641 4.603 3.960 0.004 0.000 0.256 234 G HA3 0.641 4.603 3.960 0.004 0.000 0.256 234 G C -0.378 174.512 174.900 -0.017 0.000 1.236 234 G CA 0.367 45.449 45.100 -0.031 0.000 0.914 234 G HN 1.866 nan 8.290 nan 0.000 0.482 235 G N -1.578 107.199 108.800 -0.038 0.000 2.690 235 G HA2 0.737 4.699 3.960 0.004 0.000 0.293 235 G HA3 0.737 4.699 3.960 0.004 0.000 0.293 235 G C -1.359 173.513 174.900 -0.047 0.000 1.399 235 G CA 0.567 45.649 45.100 -0.029 0.000 0.890 235 G HN 1.225 nan 8.290 nan 0.000 0.485 236 T N -0.211 114.321 114.554 -0.036 0.000 2.916 236 T HA 0.667 5.019 4.350 0.004 0.000 0.305 236 T C -2.155 172.523 174.700 -0.037 0.000 1.119 236 T CA -0.546 61.525 62.100 -0.049 0.000 1.008 236 T CB 2.181 71.023 68.868 -0.044 0.000 1.129 236 T HN 0.430 nan 8.240 nan 0.000 0.480 237 D N 1.126 121.498 120.400 -0.047 0.000 2.836 237 D HA 0.444 5.086 4.640 0.004 0.000 0.215 237 D C -1.581 174.698 176.300 -0.034 0.000 1.255 237 D CA -0.197 53.783 54.000 -0.033 0.000 0.822 237 D CB 2.229 43.004 40.800 -0.042 0.000 1.656 237 D HN 0.427 nan 8.370 nan 0.000 0.511 238 S N 1.433 117.129 115.700 -0.007 0.000 2.413 238 S HA 0.341 4.814 4.470 0.004 0.000 0.170 238 S C -0.421 174.204 174.600 0.042 0.000 1.294 238 S CA -0.501 57.706 58.200 0.012 0.000 1.201 238 S CB -0.566 62.647 63.200 0.022 0.000 1.328 238 S HN 0.579 nan 8.310 nan 0.000 0.418 239 C N 2.539 121.862 119.300 0.038 0.000 3.151 239 C HA 0.568 5.030 4.460 0.004 0.000 0.249 239 C C -0.099 174.939 174.990 0.080 0.000 2.249 239 C CA -0.821 58.238 59.018 0.069 0.000 1.517 239 C CB -2.007 25.778 27.740 0.075 0.000 2.989 239 C HN 0.674 nan 8.230 nan 0.000 0.476 240 I N 3.762 124.379 120.570 0.079 0.000 2.308 240 I HA 0.457 4.630 4.170 0.004 0.000 0.293 240 I C 0.527 176.777 176.117 0.223 0.000 1.078 240 I CA 0.890 62.249 61.300 0.099 0.000 1.292 240 I CB 0.641 38.639 38.000 -0.004 0.000 1.423 240 I HN 0.725 nan 8.210 nan 0.000 0.493 241 S N 5.411 121.260 115.700 0.249 0.000 2.596 241 S HA 0.526 4.998 4.470 0.004 0.000 0.270 241 S C -2.455 172.296 174.600 0.251 0.000 1.155 241 S CA -1.294 57.052 58.200 0.243 0.000 0.827 241 S CB 2.093 65.370 63.200 0.129 0.000 1.130 241 S HN 0.155 nan 8.310 nan 0.000 0.467 242 P HA -0.095 nan 4.420 nan 0.000 0.215 242 P C 1.610 178.946 177.300 0.060 0.000 1.157 242 P CA 0.763 63.835 63.100 -0.048 0.000 0.874 242 P CB 0.013 31.558 31.700 -0.258 0.000 0.790 243 L N -0.944 120.303 121.223 0.040 0.000 2.093 243 L HA -0.067 4.275 4.340 0.004 0.000 0.208 243 L C 2.443 179.354 176.870 0.069 0.000 1.085 243 L CA 1.907 56.772 54.840 0.041 0.000 0.755 243 L CB -1.542 40.532 42.059 0.025 0.000 0.904 243 L HN -0.093 nan 8.230 nan 0.000 0.435 244 S N -0.976 114.792 115.700 0.113 0.000 2.355 244 S HA -0.134 4.339 4.470 0.004 0.000 0.222 244 S C 2.024 176.775 174.600 0.251 0.000 1.031 244 S CA 1.467 59.773 58.200 0.176 0.000 0.993 244 S CB -0.333 62.988 63.200 0.202 0.000 0.859 244 S HN 0.473 nan 8.310 nan 0.000 0.453 245 L N 1.069 122.419 121.223 0.212 0.000 2.093 245 L HA -0.043 4.300 4.340 0.004 0.000 0.208 245 L C 2.941 179.895 176.870 0.140 0.000 1.085 245 L CA 1.103 56.052 54.840 0.181 0.000 0.755 245 L CB -0.734 41.426 42.059 0.168 0.000 0.904 245 L HN 0.409 nan 8.230 nan 0.000 0.435 246 A N 0.530 123.418 122.820 0.113 0.000 1.883 246 A HA -0.147 4.175 4.320 0.004 0.000 0.217 246 A C 2.421 180.024 177.584 0.031 0.000 1.186 246 A CA 1.826 53.901 52.037 0.064 0.000 0.624 246 A CB -1.315 17.712 19.000 0.044 0.000 0.822 246 A HN 0.432 nan 8.150 nan 0.000 0.444 247 G N -1.224 107.580 108.800 0.006 0.000 2.459 247 G HA2 -0.211 3.752 3.960 0.004 0.000 0.217 247 G HA3 -0.211 3.752 3.960 0.004 0.000 0.217 247 G C 1.370 176.175 174.900 -0.159 0.000 1.183 247 G CA 1.208 46.243 45.100 -0.108 0.000 0.776 247 G HN 0.427 nan 8.290 nan 0.000 0.552 248 F N 1.440 121.357 119.950 -0.055 0.000 2.259 248 F HA 0.025 4.554 4.527 0.004 0.000 0.298 248 F C 3.081 178.836 175.800 -0.076 0.000 1.088 248 F CA 1.295 59.249 58.000 -0.077 0.000 1.358 248 F CB -0.107 38.831 39.000 -0.103 0.000 1.040 248 F HN 0.074 nan 8.300 nan 0.000 0.505 249 S N -0.386 115.371 115.700 0.094 0.000 2.383 249 S HA -0.133 4.339 4.470 0.004 0.000 0.227 249 S C 2.148 176.766 174.600 0.029 0.000 1.026 249 S CA 0.767 58.988 58.200 0.034 0.000 0.981 249 S CB -0.151 63.064 63.200 0.024 0.000 0.818 249 S HN 0.186 nan 8.310 nan 0.000 0.472 250 R N 1.528 122.038 120.500 0.016 0.000 2.115 250 R HA 0.161 4.503 4.340 0.004 0.000 0.230 250 R C 2.104 178.415 176.300 0.019 0.000 1.111 250 R CA 1.054 57.158 56.100 0.008 0.000 0.976 250 R CB -1.054 29.240 30.300 -0.011 0.000 0.870 250 R HN 0.417 nan 8.270 nan 0.000 0.445 251 A N 0.768 123.599 122.820 0.019 0.000 2.235 251 A HA -0.018 4.304 4.320 0.004 0.000 0.208 251 A C 0.318 177.976 177.584 0.123 0.000 1.172 251 A CA 0.131 52.210 52.037 0.069 0.000 0.786 251 A CB -0.217 18.814 19.000 0.052 0.000 0.804 251 A HN 0.346 nan 8.150 nan 0.000 0.479 252 R N -3.030 117.522 120.500 0.086 0.000 3.651 252 R HA -0.252 4.091 4.340 0.004 0.000 0.292 252 R C 0.957 177.317 176.300 0.100 0.000 1.161 252 R CA 0.517 56.661 56.100 0.074 0.000 0.787 252 R CB -2.414 27.925 30.300 0.064 0.000 1.249 252 R HN 0.671 nan 8.270 nan 0.000 0.476 253 A N 0.219 123.116 122.820 0.128 0.000 2.095 253 A HA 0.230 4.552 4.320 0.004 0.000 0.212 253 A C 0.998 178.461 177.584 -0.202 0.000 1.162 253 A CA 0.342 52.476 52.037 0.161 0.000 0.753 253 A CB 0.421 19.725 19.000 0.507 0.000 0.840 253 A HN 0.197 nan 8.150 nan 0.000 0.468 254 L N -0.022 121.036 121.223 -0.275 0.000 2.334 254 L HA 0.372 4.715 4.340 0.004 0.000 0.275 254 L C 0.701 177.449 176.870 -0.202 0.000 1.036 254 L CA -0.635 53.951 54.840 -0.424 0.000 0.807 254 L CB 1.644 43.484 42.059 -0.365 0.000 1.231 254 L HN 0.156 nan 8.230 nan 0.000 0.438 255 S N 0.025 115.616 115.700 -0.182 0.000 2.549 255 S HA 0.030 4.502 4.470 0.004 0.000 0.286 255 S C 0.992 175.540 174.600 -0.086 0.000 1.314 255 S CA -0.053 58.086 58.200 -0.101 0.000 1.062 255 S CB 0.518 63.666 63.200 -0.086 0.000 0.865 255 S HN 0.775 nan 8.310 nan 0.000 0.498 256 T N 1.531 116.051 114.554 -0.057 0.000 3.069 256 T HA 0.194 4.546 4.350 0.004 0.000 0.252 256 T C 0.517 175.194 174.700 -0.037 0.000 1.053 256 T CA -0.499 61.575 62.100 -0.042 0.000 0.964 256 T CB -0.337 68.516 68.868 -0.026 0.000 1.005 256 T HN 0.522 nan 8.240 nan 0.000 0.532 257 N N 2.847 121.521 118.700 -0.044 0.000 2.452 257 N HA 0.046 4.788 4.740 0.004 0.000 0.266 257 N C 1.310 176.794 175.510 -0.043 0.000 1.209 257 N CA 0.386 53.411 53.050 -0.041 0.000 0.929 257 N CB 1.347 39.804 38.487 -0.050 0.000 1.063 257 N HN 0.434 nan 8.380 nan 0.000 0.472 258 S N 1.431 117.111 115.700 -0.033 0.000 2.489 258 S HA -0.082 4.391 4.470 0.004 0.000 0.228 258 S C 0.475 175.056 174.600 -0.032 0.000 0.995 258 S CA 0.031 58.213 58.200 -0.030 0.000 0.934 258 S CB 0.089 63.278 63.200 -0.019 0.000 0.771 258 S HN 0.590 nan 8.310 nan 0.000 0.522 259 D N 3.417 123.795 120.400 -0.036 0.000 2.365 259 D HA 0.261 4.903 4.640 0.004 0.000 0.237 259 D C -1.444 174.828 176.300 -0.046 0.000 1.190 259 D CA -2.495 51.483 54.000 -0.037 0.000 0.867 259 D CB 1.509 42.286 40.800 -0.038 0.000 1.050 259 D HN 0.070 nan 8.370 nan 0.000 0.491 260 P HA -0.128 nan 4.420 nan 0.000 0.220 260 P C 0.782 178.052 177.300 -0.051 0.000 1.148 260 P CA 0.897 63.970 63.100 -0.045 0.000 0.803 260 P CB 0.383 32.064 31.700 -0.033 0.000 0.782 261 K N -0.603 119.768 120.400 -0.048 0.000 2.283 261 K HA 0.033 4.355 4.320 0.004 0.000 0.202 261 K C 1.820 178.375 176.600 -0.075 0.000 1.048 261 K CA 0.857 57.112 56.287 -0.054 0.000 0.948 261 K CB -0.142 32.331 32.500 -0.046 0.000 0.742 261 K HN 0.237 nan 8.250 nan 0.000 0.458 262 L N -1.214 119.960 121.223 -0.082 0.000 2.878 262 L HA 0.231 4.573 4.340 0.004 0.000 0.253 262 L C 2.040 178.839 176.870 -0.119 0.000 1.135 262 L CA -0.061 54.710 54.840 -0.115 0.000 0.943 262 L CB 0.139 42.132 42.059 -0.110 0.000 1.307 262 L HN 0.009 nan 8.230 nan 0.000 0.545 263 A N -0.128 122.637 122.820 -0.091 0.000 1.873 263 A HA -0.251 4.072 4.320 0.004 0.000 0.218 263 A C 1.308 178.837 177.584 -0.091 0.000 1.193 263 A CA 1.421 53.408 52.037 -0.083 0.000 0.629 263 A CB -0.741 18.215 19.000 -0.073 0.000 0.826 263 A HN 0.466 nan 8.150 nan 0.000 0.447 264 C N 1.392 120.637 119.300 -0.093 0.000 2.285 264 C HA 0.691 5.153 4.460 0.004 0.000 0.335 264 C C 0.235 175.146 174.990 -0.132 0.000 1.267 264 C CA -0.705 58.255 59.018 -0.097 0.000 1.762 264 C CB -0.686 27.009 27.740 -0.075 0.000 2.365 264 C HN 0.535 nan 8.230 nan 0.000 0.527 265 R N 4.514 124.922 120.500 -0.153 0.000 2.984 265 R HA 0.311 4.654 4.340 0.004 0.000 0.252 265 R C -3.240 172.947 176.300 -0.188 0.000 1.842 265 R CA -1.262 54.733 56.100 -0.174 0.000 1.389 265 R CB 0.208 30.349 30.300 -0.266 0.000 1.454 265 R HN 0.365 nan 8.270 nan 0.000 0.578 266 P HA 0.056 nan 4.420 nan 0.000 0.266 266 P C -0.226 176.737 177.300 -0.561 0.000 1.195 266 P CA 0.084 62.848 63.100 -0.560 0.000 0.768 266 P CB 0.061 31.325 31.700 -0.727 0.000 0.838 267 F N -2.322 117.344 119.950 -0.472 0.000 2.825 267 F HA -0.256 4.273 4.527 0.004 0.000 0.358 267 F C 0.976 176.253 175.800 -0.871 0.000 0.639 267 F CA 0.939 58.347 58.000 -0.987 0.000 1.153 267 F CB -2.445 35.876 39.000 -1.132 0.000 1.610 267 F HN 0.504 nan 8.300 nan 0.000 0.305 268 H N 2.778 121.612 119.070 -0.393 0.000 2.525 268 H HA 0.182 4.741 4.556 0.004 0.000 0.339 268 H C -1.739 173.475 175.328 -0.190 0.000 1.109 268 H CA -1.358 54.545 56.048 -0.241 0.000 1.352 268 H CB 1.712 31.382 29.762 -0.154 0.000 1.461 268 H HN -0.247 nan 8.280 nan 0.000 0.533 269 P HA -0.159 nan 4.420 nan 0.000 0.217 269 P C 0.425 177.723 177.300 -0.002 0.000 1.151 269 P CA 1.925 64.902 63.100 -0.204 0.000 0.849 269 P CB 0.243 31.775 31.700 -0.280 0.000 0.787 270 K N -0.704 119.828 120.400 0.220 0.000 2.387 270 K HA 0.084 4.406 4.320 0.004 0.000 0.198 270 K C 0.634 177.293 176.600 0.098 0.000 1.022 270 K CA -0.278 56.115 56.287 0.177 0.000 1.128 270 K CB 0.027 32.648 32.500 0.201 0.000 0.853 270 K HN 0.278 nan 8.250 nan 0.000 0.523 271 R N 2.184 122.730 120.500 0.077 0.000 2.638 271 R HA -0.065 4.277 4.340 0.004 0.000 0.268 271 R C -0.446 175.851 176.300 -0.005 0.000 1.006 271 R CA 0.905 57.001 56.100 -0.007 0.000 1.088 271 R CB 0.039 30.302 30.300 -0.062 0.000 0.950 271 R HN 0.026 nan 8.270 nan 0.000 0.419 272 D N 0.666 121.056 120.400 -0.017 0.000 2.783 272 D HA 0.227 4.869 4.640 0.004 0.000 0.306 272 D C 0.106 176.398 176.300 -0.014 0.000 1.633 272 D CA 0.116 54.111 54.000 -0.008 0.000 0.796 272 D CB 0.386 41.179 40.800 -0.010 0.000 1.230 272 D HN 0.945 nan 8.370 nan 0.000 0.441 273 G N 0.115 108.913 108.800 -0.004 0.000 2.406 273 G HA2 0.288 4.250 3.960 0.004 0.000 0.680 273 G HA3 0.288 4.250 3.960 0.004 0.000 0.680 273 G C -0.603 174.310 174.900 0.021 0.000 1.338 273 G CA -0.711 44.391 45.100 0.003 0.000 0.941 273 G HN 0.394 nan 8.290 nan 0.000 0.633 274 F N -0.589 119.361 119.950 -0.001 0.000 2.362 274 F HA 0.852 5.381 4.527 0.004 0.000 0.311 274 F C 0.165 175.939 175.800 -0.043 0.000 1.161 274 F CA -1.354 56.631 58.000 -0.024 0.000 1.085 274 F CB 1.381 40.405 39.000 0.040 0.000 1.311 274 F HN 0.414 nan 8.300 nan 0.000 0.524 275 V N 3.430 123.493 119.914 0.248 0.000 2.409 275 V HA 0.228 4.350 4.120 0.004 0.000 0.291 275 V C 0.060 176.261 176.094 0.179 0.000 1.020 275 V CA -0.834 61.506 62.300 0.066 0.000 0.848 275 V CB 1.356 33.173 31.823 -0.010 0.000 0.990 275 V HN 0.932 nan 8.190 nan 0.000 0.430 276 M N 4.020 123.638 119.600 0.029 0.000 2.238 276 M HA 0.477 4.959 4.480 0.004 0.000 0.350 276 M C 0.566 176.799 176.300 -0.112 0.000 1.321 276 M CA 0.443 55.737 55.300 -0.009 0.000 1.097 276 M CB 0.452 32.973 32.600 -0.132 0.000 1.713 276 M HN 0.843 nan 8.290 nan 0.000 0.455 277 G N 3.678 112.418 108.800 -0.100 0.000 3.013 277 G HA2 0.729 4.692 3.960 0.004 0.000 0.278 277 G HA3 0.729 4.692 3.960 0.004 0.000 0.278 277 G C -1.689 173.134 174.900 -0.128 0.000 1.353 277 G CA -0.647 44.374 45.100 -0.131 0.000 1.043 277 G HN 0.781 nan 8.290 nan 0.000 0.523 278 E N -2.209 117.927 120.200 -0.106 0.000 2.433 278 E HA 0.744 5.096 4.350 0.004 0.000 0.278 278 E C -0.263 176.286 176.600 -0.085 0.000 0.976 278 E CA -0.782 55.569 56.400 -0.081 0.000 0.793 278 E CB 2.122 31.794 29.700 -0.046 0.000 1.311 278 E HN 1.637 nan 8.360 nan 0.000 0.460 279 G N -0.507 108.229 108.800 -0.105 0.000 2.369 279 G HA2 0.487 4.450 3.960 0.004 0.000 0.295 279 G HA3 0.487 4.450 3.960 0.004 0.000 0.295 279 G C -1.739 173.071 174.900 -0.150 0.000 1.298 279 G CA -0.347 44.662 45.100 -0.151 0.000 0.940 279 G HN 1.065 nan 8.290 nan 0.000 0.536 280 A N -1.232 121.482 122.820 -0.176 0.000 2.520 280 A HA 1.085 5.408 4.320 0.004 0.000 0.298 280 A C -0.236 177.258 177.584 -0.151 0.000 1.051 280 A CA 0.486 52.433 52.037 -0.150 0.000 0.690 280 A CB 1.502 20.408 19.000 -0.158 0.000 1.281 280 A HN 2.573 nan 8.150 nan 0.000 0.402 281 A N 1.048 123.786 122.820 -0.136 0.000 2.374 281 A HA 0.744 5.066 4.320 0.004 0.000 0.305 281 A C -1.227 176.286 177.584 -0.118 0.000 1.053 281 A CA -0.482 51.468 52.037 -0.146 0.000 0.726 281 A CB 1.440 20.326 19.000 -0.191 0.000 1.229 281 A HN 1.440 nan 8.150 nan 0.000 0.431 282 V N 2.992 122.840 119.914 -0.109 0.000 2.656 282 V HA 0.567 4.689 4.120 0.004 0.000 0.307 282 V C -1.026 175.016 176.094 -0.087 0.000 1.051 282 V CA -0.416 61.833 62.300 -0.084 0.000 0.893 282 V CB 1.604 33.386 31.823 -0.069 0.000 0.999 282 V HN 0.782 nan 8.190 nan 0.000 0.426 283 L N 4.620 125.797 121.223 -0.078 0.000 2.362 283 L HA 0.640 4.982 4.340 0.004 0.000 0.271 283 L C -0.294 176.546 176.870 -0.050 0.000 1.002 283 L CA -0.524 54.270 54.840 -0.076 0.000 0.818 283 L CB 2.077 44.077 42.059 -0.098 0.000 1.298 283 L HN 0.360 nan 8.230 nan 0.000 0.420 284 V N 4.153 124.044 119.914 -0.038 0.000 2.348 284 V HA 0.358 4.480 4.120 0.004 0.000 0.270 284 V C -0.131 175.927 176.094 -0.059 0.000 1.037 284 V CA -0.399 61.877 62.300 -0.040 0.000 0.872 284 V CB 1.071 32.879 31.823 -0.026 0.000 1.002 284 V HN 0.395 nan 8.190 nan 0.000 0.464 285 L N 4.760 125.943 121.223 -0.067 0.000 2.343 285 L HA 0.655 4.997 4.340 0.004 0.000 0.275 285 L C -0.003 176.794 176.870 -0.122 0.000 1.056 285 L CA 0.218 55.016 54.840 -0.071 0.000 0.804 285 L CB 1.491 43.533 42.059 -0.028 0.000 1.203 285 L HN 0.746 nan 8.230 nan 0.000 0.440 286 E N 1.277 121.400 120.200 -0.127 0.000 2.335 286 E HA 0.176 4.528 4.350 0.004 0.000 0.280 286 E C -1.249 175.282 176.600 -0.115 0.000 0.918 286 E CA -0.701 55.581 56.400 -0.198 0.000 0.765 286 E CB 1.451 31.022 29.700 -0.216 0.000 1.218 286 E HN 0.518 nan 8.360 nan 0.000 0.425 287 E N 3.154 123.274 120.200 -0.132 0.000 2.452 287 E HA -0.121 4.231 4.350 0.004 0.000 0.261 287 E C 0.011 176.671 176.600 0.100 0.000 0.987 287 E CA 0.295 56.685 56.400 -0.016 0.000 0.926 287 E CB 0.433 30.112 29.700 -0.036 0.000 0.934 287 E HN 0.608 nan 8.360 nan 0.000 0.452 288 Y N 4.271 124.568 120.300 -0.004 0.000 2.097 288 Y HA -0.256 4.296 4.550 0.004 0.000 0.282 288 Y C 2.090 177.995 175.900 0.008 0.000 1.152 288 Y CA 2.368 60.471 58.100 0.005 0.000 1.136 288 Y CB -0.331 38.138 38.460 0.015 0.000 0.975 288 Y HN 0.670 nan 8.280 nan 0.000 0.498 289 E N -0.918 119.379 120.200 0.162 0.000 2.110 289 E HA -0.220 4.132 4.350 0.004 0.000 0.193 289 E C 2.425 179.064 176.600 0.065 0.000 0.988 289 E CA 1.610 58.035 56.400 0.041 0.000 0.804 289 E CB -0.698 29.003 29.700 0.002 0.000 0.745 289 E HN 0.557 nan 8.360 nan 0.000 0.458 290 H N -0.315 118.746 119.070 -0.014 0.000 2.319 290 H HA -0.146 4.412 4.556 0.005 0.000 0.299 290 H C 1.760 177.043 175.328 -0.073 0.000 1.092 290 H CA 1.994 58.002 56.048 -0.067 0.000 1.302 290 H CB -0.157 29.525 29.762 -0.134 0.000 1.373 290 H HN 0.286 nan 8.280 nan 0.000 0.497 291 A N 0.386 123.269 122.820 0.105 0.000 1.877 291 A HA -0.107 4.215 4.320 0.004 0.000 0.216 291 A C 2.932 180.538 177.584 0.036 0.000 1.186 291 A CA 1.671 53.735 52.037 0.046 0.000 0.620 291 A CB -0.938 18.092 19.000 0.051 0.000 0.822 291 A HN 0.301 nan 8.150 nan 0.000 0.443 292 V N 0.086 120.048 119.914 0.081 0.000 2.295 292 V HA -0.272 3.851 4.120 0.004 0.000 0.246 292 V C 2.735 178.825 176.094 -0.007 0.000 1.049 292 V CA 2.061 64.388 62.300 0.045 0.000 1.024 292 V CB -0.783 31.047 31.823 0.012 0.000 0.648 292 V HN 0.545 nan 8.190 nan 0.000 0.447 293 Q N 0.410 120.189 119.800 -0.035 0.000 2.152 293 Q HA -0.221 4.121 4.340 0.004 0.000 0.206 293 Q C 2.269 178.238 176.000 -0.051 0.000 0.985 293 Q CA 1.955 57.726 55.803 -0.054 0.000 0.863 293 Q CB -0.410 28.279 28.738 -0.082 0.000 0.904 293 Q HN 0.811 nan 8.270 nan 0.000 0.422 294 R N -0.247 120.214 120.500 -0.064 0.000 2.334 294 R HA 0.220 4.562 4.340 0.004 0.000 0.216 294 R C -0.017 176.283 176.300 -0.000 0.000 0.905 294 R CA -0.161 55.923 56.100 -0.027 0.000 1.064 294 R CB 0.186 30.474 30.300 -0.019 0.000 1.046 294 R HN -0.051 nan 8.270 nan 0.000 0.508 295 R N 0.249 120.746 120.500 -0.006 0.000 3.422 295 R HA -0.173 4.169 4.340 0.004 0.000 0.267 295 R C -0.326 175.971 176.300 -0.005 0.000 1.074 295 R CA 0.362 56.462 56.100 -0.000 0.000 0.718 295 R CB -2.051 28.250 30.300 0.002 0.000 1.157 295 R HN 0.533 nan 8.270 nan 0.000 0.440 296 A N 1.219 124.033 122.820 -0.011 0.000 2.425 296 A HA 0.231 4.553 4.320 0.004 0.000 0.242 296 A C 0.713 178.252 177.584 -0.075 0.000 1.077 296 A CA -0.197 51.820 52.037 -0.034 0.000 0.781 296 A CB 0.344 19.319 19.000 -0.041 0.000 1.020 296 A HN 0.334 nan 8.150 nan 0.000 0.494 297 R N 1.619 122.037 120.500 -0.136 0.000 2.347 297 R HA 0.332 4.674 4.340 0.004 0.000 0.304 297 R C -1.201 174.893 176.300 -0.345 0.000 1.072 297 R CA 0.084 56.043 56.100 -0.234 0.000 0.980 297 R CB -0.063 30.049 30.300 -0.313 0.000 0.986 297 R HN 0.632 nan 8.270 nan 0.000 0.448 298 I N 6.091 126.494 120.570 -0.277 0.000 2.330 298 I HA 0.114 4.287 4.170 0.004 0.000 0.289 298 I C 0.198 176.136 176.117 -0.298 0.000 1.001 298 I CA -0.599 60.548 61.300 -0.254 0.000 1.193 298 I CB 1.372 39.295 38.000 -0.130 0.000 1.345 298 I HN 0.656 nan 8.210 nan 0.000 0.461 299 Y N 5.035 125.165 120.300 -0.284 0.000 2.206 299 Y HA 0.244 4.797 4.550 0.004 0.000 0.292 299 Y C 1.240 177.060 175.900 -0.133 0.000 1.123 299 Y CA 0.719 58.582 58.100 -0.394 0.000 1.142 299 Y CB 0.103 38.297 38.460 -0.445 0.000 1.006 299 Y HN 0.661 nan 8.280 nan 0.000 0.518 300 A N -0.857 121.978 122.820 0.024 0.000 2.567 300 A HA 0.430 4.752 4.320 0.004 0.000 0.291 300 A C -1.464 176.065 177.584 -0.091 0.000 1.048 300 A CA -0.852 51.181 52.037 -0.008 0.000 0.661 300 A CB 0.738 19.744 19.000 0.009 0.000 1.288 300 A HN 0.056 nan 8.150 nan 0.000 0.424 301 E N 0.497 120.639 120.200 -0.097 0.000 2.179 301 E HA 0.569 4.921 4.350 0.004 0.000 0.275 301 E C -1.187 175.333 176.600 -0.133 0.000 0.945 301 E CA -0.607 55.706 56.400 -0.146 0.000 0.792 301 E CB 1.566 31.183 29.700 -0.137 0.000 1.125 301 E HN 0.470 nan 8.360 nan 0.000 0.397 302 V N 6.842 126.641 119.914 -0.192 0.000 2.427 302 V HA 0.051 4.173 4.120 0.004 0.000 0.268 302 V C 1.100 176.927 176.094 -0.445 0.000 1.046 302 V CA 0.134 62.208 62.300 -0.376 0.000 0.970 302 V CB 0.753 32.239 31.823 -0.561 0.000 1.001 302 V HN 0.809 nan 8.190 nan 0.000 0.476 303 L N 3.875 124.899 121.223 -0.331 0.000 2.316 303 L HA 0.467 4.809 4.340 0.004 0.000 0.207 303 L C 1.110 177.902 176.870 -0.130 0.000 1.070 303 L CA 0.846 55.602 54.840 -0.140 0.000 0.820 303 L CB 0.134 42.178 42.059 -0.024 0.000 0.992 303 L HN 0.779 nan 8.230 nan 0.000 0.466 304 G N -1.790 106.851 108.800 -0.265 0.000 2.646 304 G HA2 0.440 4.402 3.960 0.004 0.000 0.291 304 G HA3 0.440 4.402 3.960 0.004 0.000 0.291 304 G C -2.508 172.431 174.900 0.065 0.000 1.445 304 G CA -0.207 44.898 45.100 0.008 0.000 0.814 304 G HN -0.215 nan 8.290 nan 0.000 0.495 305 Y N 0.189 120.550 120.300 0.102 0.000 2.401 305 Y HA 0.699 5.251 4.550 0.004 0.000 0.330 305 Y C -0.187 175.774 175.900 0.102 0.000 1.071 305 Y CA -1.038 57.129 58.100 0.112 0.000 1.049 305 Y CB 1.849 40.470 38.460 0.269 0.000 1.239 305 Y HN 0.979 nan 8.280 nan 0.000 0.437 306 G N 4.992 113.809 108.800 0.028 0.000 2.524 306 G HA2 0.706 4.669 3.960 0.004 0.000 0.310 306 G HA3 0.706 4.669 3.960 0.004 0.000 0.310 306 G C -2.385 172.420 174.900 -0.158 0.000 1.279 306 G CA -0.907 44.128 45.100 -0.109 0.000 0.974 306 G HN 0.506 nan 8.290 nan 0.000 0.484 307 L N 0.915 122.036 121.223 -0.169 0.000 2.409 307 L HA 0.829 5.171 4.340 0.004 0.000 0.262 307 L C 0.221 177.067 176.870 -0.040 0.000 0.992 307 L CA -0.627 54.161 54.840 -0.086 0.000 0.817 307 L CB 2.469 44.444 42.059 -0.140 0.000 1.350 307 L HN 0.862 nan 8.230 nan 0.000 0.411 308 S N -0.274 115.430 115.700 0.006 0.000 2.615 308 S HA 0.942 5.415 4.470 0.004 0.000 0.269 308 S C -0.836 173.767 174.600 0.005 0.000 1.161 308 S CA -0.378 57.814 58.200 -0.013 0.000 0.817 308 S CB 1.675 64.852 63.200 -0.038 0.000 1.131 308 S HN 0.904 nan 8.310 nan 0.000 0.467 309 G N -0.091 108.701 108.800 -0.013 0.000 2.566 309 G HA2 0.533 4.495 3.960 0.004 0.000 0.311 309 G HA3 0.533 4.495 3.960 0.004 0.000 0.311 309 G C -0.364 174.516 174.900 -0.032 0.000 1.322 309 G CA -0.691 44.404 45.100 -0.008 0.000 0.969 309 G HN 0.581 nan 8.290 nan 0.000 0.490 310 D N 2.109 122.485 120.400 -0.040 0.000 2.149 310 D HA -0.064 4.579 4.640 0.004 0.000 0.198 310 D C 2.251 178.537 176.300 -0.023 0.000 0.990 310 D CA 1.759 55.730 54.000 -0.048 0.000 0.839 310 D CB -0.045 40.728 40.800 -0.046 0.000 0.948 310 D HN 0.968 nan 8.370 nan 0.000 0.460 311 A N -1.014 121.801 122.820 -0.008 0.000 2.748 311 A HA -0.122 4.200 4.320 0.004 0.000 0.297 311 A C 1.478 179.066 177.584 0.008 0.000 1.508 311 A CA 1.452 53.488 52.037 -0.001 0.000 0.799 311 A CB -1.675 17.320 19.000 -0.008 0.000 1.011 311 A HN 0.438 nan 8.150 nan 0.000 0.500 312 G N -1.886 106.928 108.800 0.024 0.000 2.621 312 G HA2 0.445 4.407 3.960 0.004 0.000 0.209 312 G HA3 0.445 4.407 3.960 0.004 0.000 0.209 312 G C 0.287 175.248 174.900 0.102 0.000 1.379 312 G CA 0.715 45.846 45.100 0.051 0.000 0.766 312 G HN 0.912 nan 8.290 nan 0.000 0.599 313 H N -0.656 118.420 119.070 0.010 0.000 2.768 313 H HA 0.378 4.936 4.556 0.004 0.000 0.371 313 H C 0.287 175.642 175.328 0.045 0.000 1.151 313 H CA -0.709 55.355 56.048 0.027 0.000 1.165 313 H CB 2.704 32.482 29.762 0.027 0.000 1.722 313 H HN 0.047 nan 8.280 nan 0.000 0.543 314 I N 2.666 123.117 120.570 -0.198 0.000 2.614 314 I HA -0.180 3.992 4.170 0.004 0.000 0.258 314 I C 1.818 178.078 176.117 0.238 0.000 1.189 314 I CA 2.152 63.452 61.300 0.001 0.000 1.462 314 I CB 0.041 37.990 38.000 -0.085 0.000 1.092 314 I HN 0.771 nan 8.210 nan 0.000 0.442 315 T N -3.526 111.302 114.554 0.457 0.000 3.010 315 T HA 0.483 4.836 4.350 0.004 0.000 0.253 315 T C 0.797 175.627 174.700 0.218 0.000 0.939 315 T CA 0.209 62.577 62.100 0.447 0.000 0.910 315 T CB -0.425 68.776 68.868 0.556 0.000 1.226 315 T HN 0.115 nan 8.240 nan 0.000 0.508 316 A N 3.869 126.829 122.820 0.234 0.000 2.327 316 A HA 0.723 5.045 4.320 0.004 0.000 0.283 316 A C -2.394 175.189 177.584 -0.001 0.000 1.127 316 A CA -1.621 50.393 52.037 -0.038 0.000 0.810 316 A CB 0.186 18.980 19.000 -0.344 0.000 1.066 316 A HN 0.371 nan 8.150 nan 0.000 0.492 317 P HA 0.151 nan 4.420 nan 0.000 0.276 317 P C -0.824 176.450 177.300 -0.044 0.000 1.244 317 P CA -0.357 62.715 63.100 -0.046 0.000 0.801 317 P CB 0.614 32.287 31.700 -0.044 0.000 1.006 318 D N 2.381 122.743 120.400 -0.064 0.000 2.412 318 D HA 0.008 4.650 4.640 0.004 0.000 0.257 318 D C -1.182 175.090 176.300 -0.047 0.000 1.217 318 D CA -1.773 52.196 54.000 -0.051 0.000 0.897 318 D CB 0.311 41.069 40.800 -0.069 0.000 1.132 318 D HN 0.145 nan 8.370 nan 0.000 0.493 319 P HA -0.137 nan 4.420 nan 0.000 0.219 319 P C 0.750 178.043 177.300 -0.011 0.000 1.146 319 P CA 0.781 63.872 63.100 -0.015 0.000 0.808 319 P CB 0.450 32.143 31.700 -0.011 0.000 0.779 320 E N -0.633 119.558 120.200 -0.014 0.000 2.358 320 E HA 0.119 4.471 4.350 0.004 0.000 0.195 320 E C 1.540 178.134 176.600 -0.010 0.000 1.010 320 E CA 0.814 57.213 56.400 -0.001 0.000 0.856 320 E CB -1.151 28.551 29.700 0.004 0.000 0.795 320 E HN 0.264 nan 8.360 nan 0.000 0.504 321 G N 0.990 109.759 108.800 -0.051 0.000 2.198 321 G HA2 -0.392 3.570 3.960 0.004 0.000 0.260 321 G HA3 -0.392 3.570 3.960 0.004 0.000 0.260 321 G C 0.788 175.612 174.900 -0.127 0.000 1.025 321 G CA 0.731 45.771 45.100 -0.101 0.000 0.769 321 G HN 0.388 nan 8.290 nan 0.000 0.507 322 E N -0.464 119.670 120.200 -0.109 0.000 2.110 322 E HA -0.025 4.327 4.350 0.004 0.000 0.193 322 E C 2.748 179.261 176.600 -0.145 0.000 0.988 322 E CA 0.947 57.276 56.400 -0.119 0.000 0.804 322 E CB -0.323 29.327 29.700 -0.084 0.000 0.745 322 E HN 0.550 nan 8.360 nan 0.000 0.458 323 G N 1.164 109.865 108.800 -0.165 0.000 2.421 323 G HA2 -0.281 3.681 3.960 0.004 0.000 0.216 323 G HA3 -0.281 3.681 3.960 0.004 0.000 0.216 323 G C 1.682 176.445 174.900 -0.228 0.000 1.171 323 G CA 0.927 45.919 45.100 -0.181 0.000 0.775 323 G HN 0.355 nan 8.290 nan 0.000 0.543 324 A N 0.551 123.145 122.820 -0.376 0.000 1.908 324 A HA 0.012 4.335 4.320 0.004 0.000 0.218 324 A C 2.407 179.933 177.584 -0.096 0.000 1.181 324 A CA 1.614 53.429 52.037 -0.370 0.000 0.627 324 A CB -0.505 18.159 19.000 -0.561 0.000 0.818 324 A HN 0.461 nan 8.150 nan 0.000 0.445 325 L N -0.776 120.374 121.223 -0.122 0.000 2.042 325 L HA -0.210 4.133 4.340 0.004 0.000 0.210 325 L C 2.714 179.514 176.870 -0.116 0.000 1.076 325 L CA 1.712 56.479 54.840 -0.122 0.000 0.749 325 L CB -0.276 41.652 42.059 -0.218 0.000 0.893 325 L HN 0.347 nan 8.230 nan 0.000 0.432 326 R N -0.533 119.898 120.500 -0.115 0.000 2.073 326 R HA -0.184 4.158 4.340 0.004 0.000 0.234 326 R C 2.521 178.786 176.300 -0.059 0.000 1.134 326 R CA 1.733 57.778 56.100 -0.093 0.000 0.952 326 R CB -0.800 29.446 30.300 -0.090 0.000 0.850 326 R HN 0.709 nan 8.270 nan 0.000 0.433 327 C N -0.568 118.714 119.300 -0.030 0.000 2.450 327 C HA 0.134 4.596 4.460 0.004 0.000 0.279 327 C C 2.505 177.515 174.990 0.033 0.000 1.335 327 C CA 0.008 59.030 59.018 0.007 0.000 1.749 327 C CB -0.724 27.047 27.740 0.050 0.000 1.963 327 C HN 0.346 nan 8.230 nan 0.000 0.501 328 M N 1.934 121.565 119.600 0.050 0.000 2.086 328 M HA -0.044 4.438 4.480 0.004 0.000 0.261 328 M C 2.848 179.144 176.300 -0.006 0.000 1.067 328 M CA 2.127 57.463 55.300 0.059 0.000 1.116 328 M CB -0.624 32.038 32.600 0.103 0.000 1.348 328 M HN 0.535 nan 8.290 nan 0.000 0.407 329 A N 0.472 123.253 122.820 -0.065 0.000 1.908 329 A HA -0.110 4.212 4.320 0.004 0.000 0.218 329 A C 2.348 179.901 177.584 -0.052 0.000 1.181 329 A CA 2.058 54.040 52.037 -0.092 0.000 0.627 329 A CB -0.949 17.980 19.000 -0.118 0.000 0.818 329 A HN 0.525 nan 8.150 nan 0.000 0.445 330 A N -0.313 122.483 122.820 -0.040 0.000 1.930 330 A HA 0.201 4.524 4.320 0.004 0.000 0.217 330 A C 2.478 180.060 177.584 -0.003 0.000 1.175 330 A CA 1.921 53.939 52.037 -0.032 0.000 0.627 330 A CB -0.917 18.054 19.000 -0.048 0.000 0.815 330 A HN 1.045 nan 8.150 nan 0.000 0.443 331 A N -0.108 122.723 122.820 0.018 0.000 1.902 331 A HA -0.041 4.282 4.320 0.004 0.000 0.217 331 A C 2.153 179.766 177.584 0.047 0.000 1.181 331 A CA 1.484 53.554 52.037 0.055 0.000 0.623 331 A CB -0.577 18.466 19.000 0.072 0.000 0.818 331 A HN 0.475 nan 8.150 nan 0.000 0.443 332 L N -0.762 120.477 121.223 0.026 0.000 2.056 332 L HA -0.178 4.165 4.340 0.004 0.000 0.207 332 L C 2.641 179.518 176.870 0.012 0.000 1.078 332 L CA 1.866 56.718 54.840 0.020 0.000 0.749 332 L CB -0.457 41.597 42.059 -0.008 0.000 0.901 332 L HN 0.463 nan 8.230 nan 0.000 0.433 333 K N 0.330 120.729 120.400 -0.002 0.000 2.026 333 K HA -0.255 4.067 4.320 0.004 0.000 0.208 333 K C 1.836 178.442 176.600 0.010 0.000 1.048 333 K CA 2.021 58.304 56.287 -0.007 0.000 0.929 333 K CB -0.089 32.398 32.500 -0.022 0.000 0.713 333 K HN 0.123 nan 8.250 nan 0.000 0.439 334 D N 0.063 120.481 120.400 0.030 0.000 2.123 334 D HA -0.135 4.508 4.640 0.004 0.000 0.196 334 D C 1.597 177.951 176.300 0.090 0.000 0.992 334 D CA 1.556 55.596 54.000 0.066 0.000 0.833 334 D CB -0.092 40.790 40.800 0.137 0.000 0.954 334 D HN 0.343 nan 8.370 nan 0.000 0.455 335 A N -0.629 122.240 122.820 0.082 0.000 2.066 335 A HA 0.285 4.608 4.320 0.004 0.000 0.218 335 A C 1.842 179.462 177.584 0.060 0.000 1.157 335 A CA 1.393 53.476 52.037 0.077 0.000 0.670 335 A CB -0.693 18.337 19.000 0.050 0.000 0.804 335 A HN 0.550 nan 8.150 nan 0.000 0.453 336 G N -1.376 107.447 108.800 0.038 0.000 2.246 336 G HA2 -0.118 3.845 3.960 0.004 0.000 0.273 336 G HA3 -0.118 3.845 3.960 0.004 0.000 0.273 336 G C -0.087 174.828 174.900 0.026 0.000 1.055 336 G CA 0.297 45.413 45.100 0.027 0.000 0.851 336 G HN 0.925 nan 8.290 nan 0.000 0.500 337 V N 0.581 120.509 119.914 0.024 0.000 2.680 337 V HA 0.555 4.677 4.120 0.004 0.000 0.309 337 V C 0.079 176.179 176.094 0.010 0.000 1.052 337 V CA -1.141 61.174 62.300 0.024 0.000 0.908 337 V CB 1.960 33.806 31.823 0.039 0.000 1.001 337 V HN 0.368 nan 8.190 nan 0.000 0.431 338 Q N 4.071 123.872 119.800 0.001 0.000 2.259 338 Q HA 0.321 4.663 4.340 0.004 0.000 0.246 338 Q C -1.769 174.228 176.000 -0.006 0.000 0.920 338 Q CA -2.139 53.653 55.803 -0.018 0.000 0.895 338 Q CB 1.181 29.902 28.738 -0.029 0.000 1.220 338 Q HN 0.339 nan 8.270 nan 0.000 0.439 339 P HA -0.207 nan 4.420 nan 0.000 0.216 339 P C 0.453 177.798 177.300 0.074 0.000 1.154 339 P CA 1.446 64.590 63.100 0.074 0.000 0.865 339 P CB 0.404 32.025 31.700 -0.132 0.000 0.789 340 E N -0.644 119.439 120.200 -0.194 0.000 2.401 340 E HA -0.156 4.196 4.350 0.004 0.000 0.199 340 E C 1.530 177.865 176.600 -0.442 0.000 1.023 340 E CA 0.818 56.840 56.400 -0.629 0.000 0.859 340 E CB -0.668 28.845 29.700 -0.311 0.000 0.780 340 E HN 0.489 nan 8.360 nan 0.000 0.523 341 E N -0.169 119.947 120.200 -0.140 0.000 2.478 341 E HA 0.008 4.360 4.350 0.004 0.000 0.194 341 E C -0.006 176.610 176.600 0.027 0.000 1.045 341 E CA -0.074 56.309 56.400 -0.029 0.000 0.868 341 E CB 0.381 30.083 29.700 0.003 0.000 0.885 341 E HN 0.158 nan 8.360 nan 0.000 0.505 342 I N 1.740 122.356 120.570 0.078 0.000 2.416 342 I HA -0.030 4.142 4.170 0.004 0.000 0.288 342 I C 1.233 177.394 176.117 0.073 0.000 1.051 342 I CA 0.431 61.769 61.300 0.063 0.000 1.375 342 I CB 1.219 39.270 38.000 0.085 0.000 1.407 342 I HN -0.030 nan 8.210 nan 0.000 0.516 343 S N 5.439 121.063 115.700 -0.126 0.000 2.506 343 S HA 0.091 4.563 4.470 0.004 0.000 0.219 343 S C 0.048 174.419 174.600 -0.383 0.000 1.031 343 S CA -0.035 58.074 58.200 -0.152 0.000 0.911 343 S CB 0.159 63.299 63.200 -0.101 0.000 0.812 343 S HN 0.586 nan 8.310 nan 0.000 0.497 344 Y N 0.868 120.862 120.300 -0.510 0.000 2.504 344 Y HA 0.685 5.237 4.550 0.004 0.000 0.344 344 Y C -1.998 173.761 175.900 -0.235 0.000 1.023 344 Y CA -1.913 55.941 58.100 -0.409 0.000 1.020 344 Y CB 1.245 39.569 38.460 -0.227 0.000 1.282 344 Y HN 0.050 nan 8.280 nan 0.000 0.454 345 I N 5.907 125.935 120.570 -0.903 0.000 2.410 345 I HA 0.251 4.423 4.170 0.004 0.000 0.286 345 I C -0.566 174.952 176.117 -0.999 0.000 1.009 345 I CA -0.788 60.056 61.300 -0.759 0.000 1.111 345 I CB 1.508 39.267 38.000 -0.402 0.000 1.262 345 I HN 0.609 nan 8.210 nan 0.000 0.443 346 N N 5.956 124.183 118.700 -0.788 0.000 2.415 346 N HA 0.300 5.043 4.740 0.004 0.000 0.250 346 N C -0.314 175.098 175.510 -0.162 0.000 1.127 346 N CA -0.087 52.757 53.050 -0.343 0.000 0.945 346 N CB 1.169 39.632 38.487 -0.039 0.000 1.196 346 N HN 0.731 nan 8.380 nan 0.000 0.499 347 A N 2.894 125.673 122.820 -0.068 0.000 2.351 347 A HA 0.058 4.380 4.320 0.004 0.000 0.257 347 A C 1.143 178.676 177.584 -0.086 0.000 1.087 347 A CA -0.221 51.817 52.037 0.002 0.000 0.798 347 A CB 0.304 19.446 19.000 0.237 0.000 1.033 347 A HN 0.909 nan 8.150 nan 0.000 0.488 348 H N 2.417 121.316 119.070 -0.284 0.000 2.389 348 H HA 0.129 4.688 4.556 0.004 0.000 0.299 348 H C 1.387 176.528 175.328 -0.311 0.000 1.081 348 H CA 1.283 57.093 56.048 -0.397 0.000 1.345 348 H CB -0.359 28.983 29.762 -0.700 0.000 1.393 348 H HN 0.920 nan 8.280 nan 0.000 0.520 349 A N 0.894 123.538 122.820 -0.294 0.000 2.116 349 A HA -0.168 4.154 4.320 0.004 0.000 0.327 349 A C 1.564 178.816 177.584 -0.553 0.000 0.883 349 A CA 1.206 52.979 52.037 -0.440 0.000 1.423 349 A CB -0.977 17.578 19.000 -0.740 0.000 0.662 349 A HN 0.784 nan 8.150 nan 0.000 0.285 350 T N -0.415 113.819 114.554 -0.532 0.000 3.107 350 T HA 0.356 4.708 4.350 0.004 0.000 0.249 350 T C 0.657 175.230 174.700 -0.212 0.000 1.096 350 T CA 0.786 62.609 62.100 -0.461 0.000 1.012 350 T CB -0.032 68.521 68.868 -0.526 0.000 0.977 350 T HN 2.117 nan 8.240 nan 0.000 0.527 351 S N 0.811 116.361 115.700 -0.250 0.000 3.928 351 S HA -0.118 4.355 4.470 0.004 0.000 0.310 351 S C 0.150 174.707 174.600 -0.072 0.000 1.116 351 S CA 0.480 58.570 58.200 -0.183 0.000 0.864 351 S CB -2.054 61.058 63.200 -0.146 0.000 0.888 351 S HN 1.274 nan 8.310 nan 0.000 0.535 352 T N -0.866 113.657 114.554 -0.052 0.000 2.888 352 T HA 0.722 5.074 4.350 0.004 0.000 0.284 352 T C -1.495 173.211 174.700 0.010 0.000 1.017 352 T CA -1.679 60.430 62.100 0.014 0.000 1.022 352 T CB 1.764 70.674 68.868 0.071 0.000 1.013 352 T HN -0.044 nan 8.240 nan 0.000 0.465 353 P HA -0.075 nan 4.420 nan 0.000 0.213 353 P C 1.557 178.905 177.300 0.080 0.000 1.170 353 P CA 1.125 64.257 63.100 0.053 0.000 0.902 353 P CB 0.009 31.736 31.700 0.045 0.000 0.789 354 L N -1.826 119.433 121.223 0.060 0.000 2.095 354 L HA 0.046 4.388 4.340 0.004 0.000 0.204 354 L C 2.708 179.620 176.870 0.071 0.000 1.080 354 L CA 1.510 56.384 54.840 0.057 0.000 0.759 354 L CB -1.627 40.447 42.059 0.024 0.000 0.914 354 L HN 0.054 nan 8.230 nan 0.000 0.439 355 G N 0.175 109.014 108.800 0.066 0.000 2.433 355 G HA2 -0.263 3.700 3.960 0.004 0.000 0.216 355 G HA3 -0.263 3.700 3.960 0.004 0.000 0.216 355 G C 1.055 176.031 174.900 0.126 0.000 1.186 355 G CA 1.023 46.175 45.100 0.086 0.000 0.779 355 G HN 0.283 nan 8.290 nan 0.000 0.543 356 D N 0.924 121.379 120.400 0.090 0.000 2.123 356 D HA -0.009 4.634 4.640 0.004 0.000 0.196 356 D C 2.743 179.279 176.300 0.393 0.000 0.992 356 D CA 1.309 55.386 54.000 0.129 0.000 0.833 356 D CB -0.396 40.353 40.800 -0.085 0.000 0.954 356 D HN 0.329 nan 8.370 nan 0.000 0.455 357 A N 0.704 123.739 122.820 0.358 0.000 1.897 357 A HA 0.092 4.414 4.320 0.004 0.000 0.215 357 A C 2.272 179.936 177.584 0.133 0.000 1.181 357 A CA 1.813 54.014 52.037 0.274 0.000 0.620 357 A CB -0.743 18.364 19.000 0.179 0.000 0.821 357 A HN 0.215 nan 8.150 nan 0.000 0.443 358 A N -0.113 122.776 122.820 0.115 0.000 1.908 358 A HA -0.205 4.117 4.320 0.004 0.000 0.218 358 A C 2.029 179.667 177.584 0.090 0.000 1.181 358 A CA 1.921 53.996 52.037 0.062 0.000 0.627 358 A CB -0.516 18.494 19.000 0.017 0.000 0.818 358 A HN 0.693 nan 8.150 nan 0.000 0.445 359 E N -0.255 120.055 120.200 0.183 0.000 2.072 359 E HA -0.236 4.116 4.350 0.004 0.000 0.190 359 E C 1.955 178.711 176.600 0.259 0.000 0.982 359 E CA 1.231 57.792 56.400 0.267 0.000 0.803 359 E CB -0.246 29.714 29.700 0.434 0.000 0.755 359 E HN 0.610 nan 8.360 nan 0.000 0.453 360 N N 0.576 119.456 118.700 0.301 0.000 2.094 360 N HA -0.202 4.540 4.740 0.004 0.000 0.191 360 N C 1.572 177.142 175.510 0.100 0.000 1.023 360 N CA 1.783 54.973 53.050 0.233 0.000 0.857 360 N CB 0.041 38.672 38.487 0.240 0.000 1.013 360 N HN 0.081 nan 8.380 nan 0.000 0.426 361 K N -0.359 120.080 120.400 0.065 0.000 2.057 361 K HA -0.033 4.290 4.320 0.004 0.000 0.207 361 K C 2.053 178.716 176.600 0.105 0.000 1.049 361 K CA 1.230 57.545 56.287 0.047 0.000 0.931 361 K CB -0.242 32.273 32.500 0.025 0.000 0.714 361 K HN 0.273 nan 8.250 nan 0.000 0.440 362 A N 1.298 124.181 122.820 0.106 0.000 1.902 362 A HA -0.171 4.151 4.320 0.004 0.000 0.217 362 A C 2.120 179.799 177.584 0.160 0.000 1.181 362 A CA 1.418 53.515 52.037 0.099 0.000 0.623 362 A CB -0.614 18.416 19.000 0.051 0.000 0.818 362 A HN 0.191 nan 8.150 nan 0.000 0.443 363 I N -0.736 119.959 120.570 0.209 0.000 2.226 363 I HA -0.267 3.906 4.170 0.004 0.000 0.245 363 I C 2.499 178.795 176.117 0.299 0.000 1.100 363 I CA 1.665 63.158 61.300 0.321 0.000 1.374 363 I CB -0.223 37.883 38.000 0.177 0.000 1.057 363 I HN 0.259 nan 8.210 nan 0.000 0.413 364 K N -0.502 119.985 120.400 0.145 0.000 2.097 364 K HA -0.227 4.095 4.320 0.004 0.000 0.205 364 K C 2.127 178.819 176.600 0.154 0.000 1.050 364 K CA 1.427 57.767 56.287 0.089 0.000 0.938 364 K CB -0.289 32.215 32.500 0.006 0.000 0.718 364 K HN 0.425 nan 8.250 nan 0.000 0.442 365 H N -0.112 118.986 119.070 0.045 0.000 2.326 365 H HA -0.114 4.445 4.556 0.004 0.000 0.301 365 H C 2.071 177.390 175.328 -0.015 0.000 1.081 365 H CA 1.220 57.277 56.048 0.015 0.000 1.334 365 H CB 0.205 29.964 29.762 -0.005 0.000 1.385 365 H HN 0.044 nan 8.280 nan 0.000 0.504 366 L N -0.243 121.044 121.223 0.106 0.000 2.072 366 L HA -0.063 4.280 4.340 0.004 0.000 0.205 366 L C 1.296 178.008 176.870 -0.263 0.000 1.079 366 L CA 1.565 56.294 54.840 -0.185 0.000 0.752 366 L CB -0.495 41.310 42.059 -0.424 0.000 0.906 366 L HN 0.243 nan 8.230 nan 0.000 0.436 367 F N -0.719 119.280 119.950 0.081 0.000 2.754 367 F HA 0.166 4.695 4.527 0.004 0.000 0.297 367 F C 1.505 177.378 175.800 0.123 0.000 1.122 367 F CA -0.012 58.050 58.000 0.103 0.000 1.400 367 F CB -0.169 38.897 39.000 0.110 0.000 1.117 367 F HN -0.020 nan 8.300 nan 0.000 0.587 368 K N 0.005 120.546 120.400 0.235 0.000 1.791 368 K HA -0.317 4.005 4.320 0.004 0.000 0.140 368 K C 0.666 177.416 176.600 0.251 0.000 1.312 368 K CA 1.549 57.950 56.287 0.190 0.000 0.382 368 K CB -1.265 31.318 32.500 0.138 0.000 0.635 368 K HN -0.011 nan 8.250 nan 0.000 0.838 369 D N -0.177 120.366 120.400 0.237 0.000 2.218 369 D HA -0.093 4.550 4.640 0.004 0.000 0.204 369 D C 1.752 178.244 176.300 0.319 0.000 0.976 369 D CA 1.541 55.705 54.000 0.273 0.000 0.853 369 D CB -0.278 40.617 40.800 0.158 0.000 0.939 369 D HN 0.411 nan 8.370 nan 0.000 0.481 370 H N 0.152 119.343 119.070 0.202 0.000 2.524 370 H HA 0.164 4.723 4.556 0.004 0.000 0.282 370 H C 1.802 177.190 175.328 0.102 0.000 1.016 370 H CA 1.037 57.187 56.048 0.169 0.000 1.270 370 H CB 0.076 29.951 29.762 0.189 0.000 1.394 370 H HN 0.032 nan 8.280 nan 0.000 0.568 371 A N -0.117 122.733 122.820 0.050 0.000 1.978 371 A HA -0.216 4.107 4.320 0.004 0.000 0.220 371 A C 1.560 178.904 177.584 -0.401 0.000 1.170 371 A CA 1.563 53.463 52.037 -0.227 0.000 0.636 371 A CB -0.908 17.948 19.000 -0.241 0.000 0.810 371 A HN 0.625 nan 8.150 nan 0.000 0.448 372 Y N -1.256 118.961 120.300 -0.139 0.000 2.544 372 Y HA 0.275 4.827 4.550 0.004 0.000 0.286 372 Y C 2.407 178.229 175.900 -0.130 0.000 1.141 372 Y CA 0.524 58.547 58.100 -0.127 0.000 1.299 372 Y CB 0.034 38.454 38.460 -0.067 0.000 1.030 372 Y HN 0.319 nan 8.280 nan 0.000 0.543 373 A N -0.084 122.675 122.820 -0.102 0.000 2.252 373 A HA 0.272 4.595 4.320 0.004 0.000 0.213 373 A C 0.577 178.101 177.584 -0.100 0.000 1.188 373 A CA -0.013 51.963 52.037 -0.102 0.000 0.863 373 A CB -0.510 18.416 19.000 -0.123 0.000 0.893 373 A HN 0.269 nan 8.150 nan 0.000 0.495 374 L N -3.418 117.602 121.223 -0.338 0.000 2.416 374 L HA 0.924 5.266 4.340 0.004 0.000 0.263 374 L C 0.026 176.667 176.870 -0.381 0.000 1.065 374 L CA -1.061 53.597 54.840 -0.303 0.000 0.798 374 L CB 0.495 42.274 42.059 -0.467 0.000 1.267 374 L HN 0.047 nan 8.230 nan 0.000 0.467 375 A N 0.269 122.716 122.820 -0.620 0.000 2.355 375 A HA 0.867 5.189 4.320 0.004 0.000 0.324 375 A C -0.929 176.452 177.584 -0.338 0.000 1.117 375 A CA -0.615 51.083 52.037 -0.565 0.000 0.785 375 A CB 1.508 19.969 19.000 -0.899 0.000 1.254 375 A HN 0.611 nan 8.150 nan 0.000 0.453 376 V N 1.743 121.497 119.914 -0.266 0.000 2.638 376 V HA 0.740 4.862 4.120 0.004 0.000 0.306 376 V C -0.072 176.046 176.094 0.040 0.000 1.052 376 V CA -0.153 62.029 62.300 -0.196 0.000 0.885 376 V CB 1.701 33.401 31.823 -0.205 0.000 0.999 376 V HN 1.261 nan 8.190 nan 0.000 0.424 377 S N 2.349 118.132 115.700 0.137 0.000 2.564 377 S HA 0.776 5.248 4.470 0.004 0.000 0.274 377 S C -0.800 173.952 174.600 0.252 0.000 1.124 377 S CA -0.669 57.700 58.200 0.282 0.000 0.869 377 S CB 2.096 65.470 63.200 0.290 0.000 1.105 377 S HN 0.796 nan 8.310 nan 0.000 0.472 378 S N 0.787 116.640 115.700 0.255 0.000 2.478 378 S HA 0.544 5.017 4.470 0.004 0.000 0.312 378 S C 0.694 175.311 174.600 0.027 0.000 1.094 378 S CA -0.139 58.101 58.200 0.068 0.000 1.081 378 S CB 0.856 63.978 63.200 -0.130 0.000 1.007 378 S HN 1.029 nan 8.310 nan 0.000 0.475 379 T N 2.136 116.715 114.554 0.041 0.000 3.122 379 T HA 0.262 4.614 4.350 0.004 0.000 0.250 379 T C 1.155 175.864 174.700 0.015 0.000 1.067 379 T CA -0.177 61.947 62.100 0.040 0.000 0.966 379 T CB -0.086 68.867 68.868 0.141 0.000 1.002 379 T HN 0.594 nan 8.240 nan 0.000 0.542 380 K N 1.110 121.474 120.400 -0.060 0.000 2.283 380 K HA 0.041 4.364 4.320 0.004 0.000 0.202 380 K C 2.438 178.991 176.600 -0.079 0.000 1.048 380 K CA 0.935 57.165 56.287 -0.096 0.000 0.948 380 K CB -0.384 31.985 32.500 -0.218 0.000 0.742 380 K HN 0.515 nan 8.250 nan 0.000 0.458 381 G N 0.943 109.691 108.800 -0.086 0.000 2.471 381 G HA2 -0.191 3.771 3.960 0.004 0.000 0.219 381 G HA3 -0.191 3.771 3.960 0.004 0.000 0.219 381 G C 1.436 176.300 174.900 -0.061 0.000 1.125 381 G CA 0.911 45.963 45.100 -0.080 0.000 0.775 381 G HN 0.335 nan 8.290 nan 0.000 0.548 382 A N 0.317 123.108 122.820 -0.049 0.000 1.942 382 A HA 0.188 4.510 4.320 0.004 0.000 0.209 382 A C 2.486 180.065 177.584 -0.008 0.000 1.214 382 A CA 1.986 53.997 52.037 -0.043 0.000 0.686 382 A CB -0.349 18.605 19.000 -0.078 0.000 0.871 382 A HN 0.402 nan 8.150 nan 0.000 0.460 383 T N -3.863 110.706 114.554 0.025 0.000 3.037 383 T HA 0.451 4.803 4.350 0.004 0.000 0.251 383 T C 1.201 175.903 174.700 0.004 0.000 1.079 383 T CA 1.120 63.246 62.100 0.043 0.000 1.067 383 T CB -0.242 68.689 68.868 0.106 0.000 0.948 383 T HN 1.863 nan 8.240 nan 0.000 0.496 384 G N 1.457 110.251 108.800 -0.009 0.000 2.796 384 G HA2 -0.190 3.772 3.960 0.004 0.000 0.226 384 G HA3 -0.190 3.772 3.960 0.004 0.000 0.226 384 G C -0.748 174.167 174.900 0.025 0.000 1.381 384 G CA -0.286 44.815 45.100 0.000 0.000 0.867 384 G HN 0.829 nan 8.290 nan 0.000 0.552 385 H N 0.801 119.819 119.070 -0.086 0.000 2.761 385 H HA 0.491 5.049 4.556 0.004 0.000 0.284 385 H C 1.497 176.724 175.328 -0.169 0.000 1.105 385 H CA -1.026 54.906 56.048 -0.193 0.000 1.352 385 H CB 0.167 29.696 29.762 -0.389 0.000 1.423 385 H HN 0.413 nan 8.280 nan 0.000 0.464 386 L N 6.795 128.087 121.223 0.115 0.000 2.645 386 L HA -0.008 4.334 4.340 0.004 0.000 0.235 386 L C 1.253 178.071 176.870 -0.087 0.000 1.150 386 L CA 0.140 54.962 54.840 -0.029 0.000 0.911 386 L CB -0.532 41.502 42.059 -0.042 0.000 1.077 386 L HN 0.687 nan 8.230 nan 0.000 0.438 387 L N -0.650 120.443 121.223 -0.218 0.000 5.531 387 L HA -0.383 3.960 4.340 0.004 0.000 0.053 387 L C 2.020 178.863 176.870 -0.045 0.000 2.831 387 L CA 1.269 55.943 54.840 -0.278 0.000 1.552 387 L CB -1.987 39.904 42.059 -0.281 0.000 2.889 387 L HN 0.298 nan 8.230 nan 0.000 0.964 388 G N -0.997 107.782 108.800 -0.035 0.000 2.485 388 G HA2 -0.046 3.916 3.960 0.004 0.000 0.221 388 G HA3 -0.046 3.916 3.960 0.004 0.000 0.221 388 G C 1.280 176.170 174.900 -0.017 0.000 1.115 388 G CA 1.590 46.688 45.100 -0.003 0.000 0.751 388 G HN 0.902 nan 8.290 nan 0.000 0.567 389 A N 0.248 123.044 122.820 -0.041 0.000 2.195 389 A HA 0.652 4.974 4.320 0.004 0.000 0.210 389 A C 2.596 180.134 177.584 -0.077 0.000 1.165 389 A CA 1.308 53.306 52.037 -0.065 0.000 0.806 389 A CB -0.253 18.695 19.000 -0.086 0.000 0.847 389 A HN 0.594 nan 8.150 nan 0.000 0.482 390 A N 0.185 122.985 122.820 -0.033 0.000 1.892 390 A HA 0.003 4.325 4.320 0.004 0.000 0.218 390 A C 2.334 179.863 177.584 -0.092 0.000 1.188 390 A CA 2.023 54.039 52.037 -0.035 0.000 0.631 390 A CB -1.359 17.690 19.000 0.081 0.000 0.822 390 A HN 0.756 nan 8.150 nan 0.000 0.447 391 G N -1.235 107.520 108.800 -0.075 0.000 2.443 391 G HA2 0.097 4.059 3.960 0.004 0.000 0.219 391 G HA3 0.097 4.059 3.960 0.004 0.000 0.219 391 G C 1.565 176.387 174.900 -0.130 0.000 1.131 391 G CA 1.359 46.394 45.100 -0.109 0.000 0.775 391 G HN 0.808 nan 8.290 nan 0.000 0.547 392 A N -0.076 122.664 122.820 -0.132 0.000 1.878 392 A HA 0.243 4.565 4.320 0.004 0.000 0.213 392 A C 2.469 179.912 177.584 -0.236 0.000 1.192 392 A CA 1.292 53.237 52.037 -0.154 0.000 0.619 392 A CB -0.715 18.212 19.000 -0.121 0.000 0.837 392 A HN 0.310 nan 8.150 nan 0.000 0.446 393 V N 0.390 120.130 119.914 -0.290 0.000 2.392 393 V HA -0.264 3.859 4.120 0.004 0.000 0.249 393 V C 2.202 177.850 176.094 -0.744 0.000 1.059 393 V CA 2.786 64.774 62.300 -0.521 0.000 1.051 393 V CB -0.489 31.045 31.823 -0.482 0.000 0.658 393 V HN 0.720 nan 8.190 nan 0.000 0.455 394 E N -0.315 119.637 120.200 -0.414 0.000 2.170 394 E HA 0.032 4.385 4.350 0.004 0.000 0.191 394 E C 2.240 178.775 176.600 -0.108 0.000 0.981 394 E CA 0.939 57.205 56.400 -0.223 0.000 0.830 394 E CB -0.322 29.323 29.700 -0.092 0.000 0.775 394 E HN 0.669 nan 8.360 nan 0.000 0.470 395 A N 1.423 124.155 122.820 -0.146 0.000 1.940 395 A HA -0.152 4.171 4.320 0.004 0.000 0.219 395 A C 2.353 179.866 177.584 -0.118 0.000 1.176 395 A CA 1.697 53.669 52.037 -0.110 0.000 0.631 395 A CB -0.604 18.318 19.000 -0.130 0.000 0.814 395 A HN 0.298 nan 8.150 nan 0.000 0.446 396 A N -0.936 121.761 122.820 -0.205 0.000 1.898 396 A HA 0.068 4.390 4.320 0.004 0.000 0.216 396 A C 1.879 179.442 177.584 -0.034 0.000 1.181 396 A CA 1.480 53.391 52.037 -0.211 0.000 0.620 396 A CB -0.674 18.149 19.000 -0.295 0.000 0.819 396 A HN 0.424 nan 8.150 nan 0.000 0.442 397 F N 0.911 120.869 119.950 0.014 0.000 2.171 397 F HA -0.091 4.439 4.527 0.004 0.000 0.300 397 F C 2.707 178.609 175.800 0.169 0.000 1.090 397 F CA 1.412 59.516 58.000 0.174 0.000 1.293 397 F CB -1.543 37.601 39.000 0.239 0.000 1.013 397 F HN 0.149 nan 8.300 nan 0.000 0.486 398 T N -1.018 113.727 114.554 0.319 0.000 2.821 398 T HA -0.137 4.215 4.350 0.004 0.000 0.267 398 T C 2.044 176.832 174.700 0.147 0.000 1.046 398 T CA 1.857 64.139 62.100 0.303 0.000 1.139 398 T CB -0.522 68.480 68.868 0.223 0.000 0.871 398 T HN 0.214 nan 8.240 nan 0.000 0.454 399 T N 2.506 117.067 114.554 0.012 0.000 2.708 399 T HA 0.027 4.379 4.350 0.004 0.000 0.266 399 T C 1.955 176.544 174.700 -0.185 0.000 1.037 399 T CA 0.959 63.002 62.100 -0.093 0.000 1.146 399 T CB -0.448 68.302 68.868 -0.196 0.000 0.865 399 T HN 0.254 nan 8.240 nan 0.000 0.435 400 L N 0.650 121.680 121.223 -0.321 0.000 2.141 400 L HA -0.014 4.328 4.340 0.004 0.000 0.209 400 L C 3.010 179.604 176.870 -0.460 0.000 1.094 400 L CA 0.898 55.389 54.840 -0.581 0.000 0.763 400 L CB -0.646 40.755 42.059 -1.097 0.000 0.908 400 L HN 0.235 nan 8.230 nan 0.000 0.437 401 A N -0.635 122.062 122.820 -0.206 0.000 1.902 401 A HA -0.238 4.085 4.320 0.004 0.000 0.217 401 A C 2.426 179.756 177.584 -0.423 0.000 1.181 401 A CA 1.904 53.896 52.037 -0.075 0.000 0.623 401 A CB -1.140 17.868 19.000 0.013 0.000 0.818 401 A HN 0.518 nan 8.150 nan 0.000 0.443 402 C N -2.474 116.637 119.300 -0.315 0.000 2.432 402 C HA -0.101 4.361 4.460 0.004 0.000 0.277 402 C C 2.503 177.321 174.990 -0.287 0.000 1.249 402 C CA 1.109 59.898 59.018 -0.383 0.000 1.725 402 C CB -1.502 26.256 27.740 0.031 0.000 2.028 402 C HN 0.727 nan 8.230 nan 0.000 0.477 403 Y N -0.109 119.997 120.300 -0.324 0.000 2.181 403 Y HA -0.188 4.364 4.550 0.004 0.000 0.288 403 Y C 2.079 177.732 175.900 -0.412 0.000 1.146 403 Y CA 1.755 59.640 58.100 -0.358 0.000 1.164 403 Y CB -0.499 37.716 38.460 -0.409 0.000 0.982 403 Y HN 0.440 nan 8.280 nan 0.000 0.515 404 Y N 0.172 120.343 120.300 -0.215 0.000 2.500 404 Y HA 0.106 4.659 4.550 0.004 0.000 0.270 404 Y C 0.748 176.552 175.900 -0.159 0.000 1.134 404 Y CA 0.356 58.347 58.100 -0.183 0.000 1.293 404 Y CB -0.361 38.100 38.460 0.001 0.000 1.063 404 Y HN 0.103 nan 8.280 nan 0.000 0.534 405 Q N 0.784 120.477 119.800 -0.178 0.000 2.439 405 Q HA -0.278 4.064 4.340 0.004 0.000 0.325 405 Q C -0.251 175.760 176.000 0.019 0.000 1.372 405 Q CA 0.922 56.583 55.803 -0.236 0.000 0.909 405 Q CB -1.225 27.459 28.738 -0.090 0.000 1.167 405 Q HN 0.458 nan 8.270 nan 0.000 0.418 406 K N 0.631 121.067 120.400 0.060 0.000 2.501 406 K HA 0.602 4.925 4.320 0.004 0.000 0.252 406 K C -1.239 175.407 176.600 0.077 0.000 0.934 406 K CA -0.646 55.723 56.287 0.136 0.000 0.797 406 K CB 1.319 33.935 32.500 0.194 0.000 1.270 406 K HN 0.135 nan 8.250 nan 0.000 0.431 407 L N 5.391 126.590 121.223 -0.039 0.000 2.305 407 L HA 0.525 4.867 4.340 0.004 0.000 0.284 407 L C -2.148 174.596 176.870 -0.210 0.000 1.013 407 L CA -2.277 52.421 54.840 -0.237 0.000 0.819 407 L CB 1.523 43.391 42.059 -0.318 0.000 1.227 407 L HN 0.518 nan 8.230 nan 0.000 0.417 408 P HA 0.196 nan 4.420 nan 0.000 0.271 408 P C -2.653 174.566 177.300 -0.134 0.000 1.218 408 P CA -1.415 61.507 63.100 -0.296 0.000 0.780 408 P CB 0.262 31.740 31.700 -0.371 0.000 0.901 409 P HA 0.132 nan 4.420 nan 0.000 0.278 409 P C -0.526 176.770 177.300 -0.005 0.000 1.258 409 P CA -0.105 62.967 63.100 -0.046 0.000 0.811 409 P CB 0.369 32.029 31.700 -0.066 0.000 1.063 410 T N 2.212 116.800 114.554 0.057 0.000 2.728 410 T HA 0.318 4.671 4.350 0.004 0.000 0.296 410 T C 0.577 175.291 174.700 0.023 0.000 0.940 410 T CA -0.337 61.806 62.100 0.071 0.000 1.013 410 T CB -0.291 68.691 68.868 0.190 0.000 0.912 410 T HN 0.170 nan 8.240 nan 0.000 0.484 411 L N 3.698 124.908 121.223 -0.023 0.000 2.473 411 L HA 0.184 4.526 4.340 0.004 0.000 0.268 411 L C 1.053 177.895 176.870 -0.047 0.000 1.215 411 L CA -0.444 54.370 54.840 -0.043 0.000 0.823 411 L CB 0.081 42.100 42.059 -0.066 0.000 1.099 411 L HN 0.693 nan 8.230 nan 0.000 0.483 412 N N -0.122 118.545 118.700 -0.054 0.000 2.900 412 N HA -0.207 4.535 4.740 0.004 0.000 0.240 412 N C -0.297 175.190 175.510 -0.038 0.000 0.953 412 N CA 0.742 53.737 53.050 -0.091 0.000 0.950 412 N CB -1.023 37.364 38.487 -0.168 0.000 1.102 412 N HN 0.330 nan 8.380 nan 0.000 0.593 413 L N 2.799 124.047 121.223 0.042 0.000 2.387 413 L HA 0.182 4.524 4.340 0.004 0.000 0.267 413 L C 0.999 177.945 176.870 0.128 0.000 1.197 413 L CA 0.193 55.112 54.840 0.133 0.000 1.070 413 L CB 0.194 42.321 42.059 0.113 0.000 1.349 413 L HN 0.071 nan 8.230 nan 0.000 0.422 414 D N 0.625 121.126 120.400 0.169 0.000 2.350 414 D HA 0.062 4.704 4.640 0.004 0.000 0.213 414 D C 0.442 176.794 176.300 0.087 0.000 1.031 414 D CA 0.404 54.470 54.000 0.110 0.000 0.861 414 D CB -0.198 40.660 40.800 0.097 0.000 0.926 414 D HN 0.390 nan 8.370 nan 0.000 0.520 415 C N -1.299 118.041 119.300 0.068 0.000 3.292 415 C HA 0.845 5.307 4.460 0.004 0.000 0.338 415 C C -1.098 173.832 174.990 -0.100 0.000 1.323 415 C CA -0.585 58.426 59.018 -0.012 0.000 1.232 415 C CB 1.387 29.107 27.740 -0.034 0.000 1.517 415 C HN 0.310 nan 8.230 nan 0.000 0.470 416 S N -0.335 115.335 115.700 -0.050 0.000 2.570 416 S HA 0.701 5.174 4.470 0.004 0.000 0.270 416 S C -1.291 173.345 174.600 0.060 0.000 1.149 416 S CA -0.655 57.526 58.200 -0.032 0.000 0.837 416 S CB 1.136 64.368 63.200 0.053 0.000 1.124 416 S HN 0.960 nan 8.310 nan 0.000 0.465 417 E N 1.093 121.382 120.200 0.148 0.000 2.408 417 E HA 0.220 4.572 4.350 0.004 0.000 0.259 417 E C -1.763 174.938 176.600 0.169 0.000 1.110 417 E CA -1.789 54.710 56.400 0.165 0.000 0.929 417 E CB 0.130 29.965 29.700 0.225 0.000 0.971 417 E HN 0.390 nan 8.360 nan 0.000 0.438 418 P HA -0.259 nan 4.420 nan 0.000 0.217 418 P C 0.999 178.326 177.300 0.044 0.000 1.148 418 P CA 1.446 64.588 63.100 0.069 0.000 0.828 418 P CB 0.049 31.772 31.700 0.038 0.000 0.783 419 E N -0.666 119.515 120.200 -0.032 0.000 2.204 419 E HA -0.140 4.212 4.350 0.004 0.000 0.194 419 E C -0.001 176.428 176.600 -0.284 0.000 0.989 419 E CA 0.619 56.898 56.400 -0.202 0.000 0.824 419 E CB -0.700 28.790 29.700 -0.349 0.000 0.756 419 E HN 0.198 nan 8.360 nan 0.000 0.477 420 F N 3.096 123.098 119.950 0.088 0.000 2.467 420 F HA 0.180 4.709 4.527 0.004 0.000 0.349 420 F C 0.087 176.042 175.800 0.258 0.000 1.182 420 F CA -0.717 57.382 58.000 0.164 0.000 1.279 420 F CB 0.647 39.633 39.000 -0.024 0.000 1.626 420 F HN 0.045 nan 8.300 nan 0.000 0.596 421 D N 0.598 121.156 120.400 0.263 0.000 2.440 421 D HA 0.111 4.753 4.640 0.004 0.000 0.216 421 D C 0.315 176.617 176.300 0.004 0.000 1.150 421 D CA 0.199 54.301 54.000 0.169 0.000 0.832 421 D CB -0.081 40.830 40.800 0.185 0.000 0.992 421 D HN 0.301 nan 8.370 nan 0.000 0.502 422 L N -0.153 120.888 121.223 -0.304 0.000 2.567 422 L HA 0.305 4.648 4.340 0.004 0.000 0.238 422 L C 0.603 177.012 176.870 -0.769 0.000 1.168 422 L CA -1.093 53.339 54.840 -0.680 0.000 0.817 422 L CB 0.160 41.655 42.059 -0.941 0.000 1.409 422 L HN -0.150 nan 8.230 nan 0.000 0.502 423 N N -0.443 117.884 118.700 -0.622 0.000 2.439 423 N HA 0.103 4.845 4.740 0.004 0.000 0.243 423 N C -0.539 174.647 175.510 -0.541 0.000 1.088 423 N CA -0.015 52.789 53.050 -0.410 0.000 0.940 423 N CB 0.150 38.536 38.487 -0.169 0.000 1.180 423 N HN 0.331 nan 8.380 nan 0.000 0.505 424 Y N 2.518 122.733 120.300 -0.143 0.000 2.583 424 Y HA 0.187 4.740 4.550 0.004 0.000 0.294 424 Y C 0.881 176.759 175.900 -0.038 0.000 1.170 424 Y CA -0.474 57.525 58.100 -0.167 0.000 1.265 424 Y CB -0.125 38.168 38.460 -0.278 0.000 1.119 424 Y HN 0.240 nan 8.280 nan 0.000 0.522 425 V N 0.530 120.472 119.914 0.047 0.000 5.691 425 V HA -0.236 3.887 4.120 0.004 0.000 0.288 425 V C -2.439 173.701 176.094 0.077 0.000 0.615 425 V CA -0.571 61.760 62.300 0.053 0.000 0.619 425 V CB -1.715 30.131 31.823 0.038 0.000 0.296 425 V HN 0.267 nan 8.190 nan 0.000 0.834 426 P HA 0.350 nan 4.420 nan 0.000 0.267 426 P C 1.178 178.506 177.300 0.047 0.000 1.205 426 P CA 0.502 63.656 63.100 0.091 0.000 0.765 426 P CB 1.498 33.259 31.700 0.102 0.000 0.828 427 L N -1.370 119.870 121.223 0.029 0.000 3.417 427 L HA -0.296 4.046 4.340 0.004 0.000 0.368 427 L C 0.457 177.313 176.870 -0.023 0.000 0.810 427 L CA 1.749 56.589 54.840 0.000 0.000 3.108 427 L CB -1.575 40.489 42.059 0.008 0.000 0.687 427 L HN 0.390 nan 8.230 nan 0.000 0.756 428 K N 0.227 120.616 120.400 -0.017 0.000 2.371 428 K HA 0.763 5.085 4.320 0.004 0.000 0.251 428 K C -0.256 176.320 176.600 -0.041 0.000 0.934 428 K CA 0.382 56.648 56.287 -0.036 0.000 0.798 428 K CB 1.911 34.398 32.500 -0.021 0.000 1.204 428 K HN 0.245 nan 8.250 nan 0.000 0.427 429 A N 2.467 125.240 122.820 -0.078 0.000 2.483 429 A HA 0.198 4.521 4.320 0.004 0.000 0.238 429 A C -0.661 176.908 177.584 -0.026 0.000 1.070 429 A CA 0.213 52.195 52.037 -0.091 0.000 0.770 429 A CB 0.132 19.034 19.000 -0.163 0.000 1.008 429 A HN 0.646 nan 8.150 nan 0.000 0.497 430 Q N 0.775 120.581 119.800 0.010 0.000 2.337 430 Q HA 0.351 4.693 4.340 0.004 0.000 0.266 430 Q C -1.025 175.060 176.000 0.142 0.000 1.023 430 Q CA -0.520 55.341 55.803 0.098 0.000 0.829 430 Q CB 2.099 30.948 28.738 0.185 0.000 1.306 430 Q HN 0.822 nan 8.270 nan 0.000 0.449 431 E N 1.398 121.683 120.200 0.141 0.000 2.373 431 E HA 0.058 4.410 4.350 0.004 0.000 0.267 431 E C -1.176 175.607 176.600 0.306 0.000 1.032 431 E CA 0.197 56.697 56.400 0.166 0.000 0.889 431 E CB 0.921 30.673 29.700 0.087 0.000 0.984 431 E HN 0.451 nan 8.360 nan 0.000 0.425 432 W N 5.188 126.538 121.300 0.084 0.000 2.291 432 W HA 0.187 4.849 4.660 0.003 0.000 0.288 432 W C -1.001 175.637 176.519 0.198 0.000 0.976 432 W CA -0.724 56.719 57.345 0.162 0.000 1.744 432 W CB 0.605 30.240 29.460 0.292 0.000 1.815 432 W HN 0.323 nan 8.180 nan 0.000 0.396 433 K N 2.461 122.874 120.400 0.022 0.000 2.249 433 K HA 0.411 4.733 4.320 0.004 0.000 0.280 433 K C 0.346 176.920 176.600 -0.043 0.000 1.033 433 K CA 0.029 56.333 56.287 0.028 0.000 0.946 433 K CB 1.379 33.874 32.500 -0.010 0.000 1.005 433 K HN 0.280 nan 8.250 nan 0.000 0.469 434 T N -1.303 113.292 114.554 0.068 0.000 2.916 434 T HA 0.332 4.684 4.350 0.004 0.000 0.305 434 T C 0.450 175.186 174.700 0.061 0.000 1.119 434 T CA -0.870 61.256 62.100 0.043 0.000 1.008 434 T CB 1.801 70.730 68.868 0.102 0.000 1.129 434 T HN 0.289 nan 8.240 nan 0.000 0.480 435 E N 0.538 120.758 120.200 0.033 0.000 2.442 435 E HA 0.138 4.490 4.350 0.004 0.000 0.195 435 E C 0.393 177.023 176.600 0.050 0.000 1.030 435 E CA 0.480 56.901 56.400 0.036 0.000 0.869 435 E CB 0.314 30.024 29.700 0.017 0.000 0.857 435 E HN 0.577 nan 8.360 nan 0.000 0.505 436 K N 0.598 121.035 120.400 0.061 0.000 2.177 436 K HA 0.308 4.630 4.320 0.004 0.000 0.238 436 K C 0.435 177.098 176.600 0.105 0.000 1.015 436 K CA -0.811 55.518 56.287 0.070 0.000 0.922 436 K CB 1.198 33.733 32.500 0.058 0.000 1.127 436 K HN -0.174 nan 8.250 nan 0.000 0.469 437 R N 1.240 121.800 120.500 0.101 0.000 2.522 437 R HA -0.020 4.322 4.340 0.004 0.000 0.284 437 R C -0.786 175.619 176.300 0.175 0.000 1.032 437 R CA 0.077 56.258 56.100 0.135 0.000 1.049 437 R CB 0.087 30.451 30.300 0.108 0.000 0.956 437 R HN 0.427 nan 8.270 nan 0.000 0.422 438 F N 6.701 126.715 119.950 0.106 0.000 2.466 438 F HA 0.256 4.785 4.527 0.004 0.000 0.363 438 F C -0.374 175.497 175.800 0.119 0.000 1.109 438 F CA -0.008 58.075 58.000 0.140 0.000 1.161 438 F CB 0.352 39.436 39.000 0.140 0.000 1.117 438 F HN 0.348 nan 8.300 nan 0.000 0.539 439 I N 5.717 126.237 120.570 -0.083 0.000 2.466 439 I HA 0.508 4.681 4.170 0.004 0.000 0.289 439 I C 0.190 176.265 176.117 -0.070 0.000 1.026 439 I CA -0.732 60.581 61.300 0.022 0.000 1.078 439 I CB 1.789 39.807 38.000 0.030 0.000 1.249 439 I HN 0.644 nan 8.210 nan 0.000 0.429 440 G N 6.127 114.983 108.800 0.094 0.000 2.498 440 G HA2 0.806 4.769 3.960 0.004 0.000 0.312 440 G HA3 0.806 4.769 3.960 0.004 0.000 0.312 440 G C -1.140 173.785 174.900 0.042 0.000 1.230 440 G CA -0.613 44.547 45.100 0.100 0.000 0.968 440 G HN 0.397 nan 8.290 nan 0.000 0.481 441 L N 0.176 121.376 121.223 -0.038 0.000 2.330 441 L HA 0.705 5.047 4.340 0.004 0.000 0.271 441 L C 0.027 176.846 176.870 -0.085 0.000 1.013 441 L CA -0.833 53.989 54.840 -0.031 0.000 0.816 441 L CB 2.542 44.605 42.059 0.006 0.000 1.287 441 L HN 0.542 nan 8.230 nan 0.000 0.435 442 T N 1.089 115.610 114.554 -0.056 0.000 2.879 442 T HA 0.442 4.795 4.350 0.004 0.000 0.290 442 T C -0.792 173.842 174.700 -0.110 0.000 0.993 442 T CA -0.685 61.362 62.100 -0.087 0.000 0.975 442 T CB 0.746 69.581 68.868 -0.057 0.000 0.981 442 T HN 0.474 nan 8.240 nan 0.000 0.439 443 N N 2.562 121.150 118.700 -0.186 0.000 2.405 443 N HA 0.618 5.361 4.740 0.004 0.000 0.299 443 N C -1.195 173.975 175.510 -0.566 0.000 1.075 443 N CA -0.549 52.279 53.050 -0.370 0.000 0.884 443 N CB 1.976 40.179 38.487 -0.474 0.000 1.194 443 N HN 0.504 nan 8.380 nan 0.000 0.491 444 S N 1.415 116.689 115.700 -0.710 0.000 2.672 444 S HA 0.589 5.062 4.470 0.004 0.000 0.291 444 S C -1.357 172.764 174.600 -0.797 0.000 1.145 444 S CA -0.602 57.156 58.200 -0.736 0.000 1.013 444 S CB 0.437 63.427 63.200 -0.350 0.000 1.017 444 S HN 0.280 nan 8.310 nan 0.000 0.487 445 F N 1.250 120.584 119.950 -1.025 0.000 2.507 445 F HA 0.795 5.324 4.527 0.004 0.000 0.325 445 F C 0.721 176.225 175.800 -0.494 0.000 1.116 445 F CA -1.090 56.537 58.000 -0.621 0.000 0.930 445 F CB 1.653 40.386 39.000 -0.445 0.000 1.146 445 F HN 0.629 nan 8.300 nan 0.000 0.447 446 G N 1.037 109.826 108.800 -0.017 0.000 2.537 446 G HA2 0.610 4.573 3.960 0.004 0.000 0.308 446 G HA3 0.610 4.573 3.960 0.004 0.000 0.308 446 G C -1.330 173.608 174.900 0.063 0.000 1.237 446 G CA -0.824 44.313 45.100 0.061 0.000 0.968 446 G HN 0.285 nan 8.290 nan 0.000 0.481 447 F N 0.409 120.454 119.950 0.159 0.000 2.629 447 F HA 0.323 4.852 4.527 0.004 0.000 0.377 447 F C 1.678 177.544 175.800 0.110 0.000 1.101 447 F CA 1.908 60.000 58.000 0.154 0.000 1.301 447 F CB 0.796 39.902 39.000 0.177 0.000 1.062 447 F HN 0.919 nan 8.300 nan 0.000 0.583 448 G N 0.853 109.799 108.800 0.244 0.000 2.176 448 G HA2 0.022 3.984 3.960 0.004 0.000 0.232 448 G HA3 0.022 3.984 3.960 0.004 0.000 0.232 448 G C 0.960 175.917 174.900 0.095 0.000 0.986 448 G CA 0.062 45.249 45.100 0.145 0.000 0.643 448 G HN 1.876 nan 8.290 nan 0.000 0.522 449 G N -0.997 107.852 108.800 0.082 0.000 2.160 449 G HA2 0.040 4.002 3.960 0.004 0.000 0.251 449 G HA3 0.040 4.002 3.960 0.004 0.000 0.251 449 G C 0.510 175.432 174.900 0.036 0.000 1.008 449 G CA 1.504 46.626 45.100 0.035 0.000 0.724 449 G HN 2.064 nan 8.290 nan 0.000 0.514 450 T N 0.726 115.327 114.554 0.079 0.000 2.761 450 T HA 0.523 4.875 4.350 0.004 0.000 0.296 450 T C 0.129 174.895 174.700 0.109 0.000 0.934 450 T CA -0.299 61.869 62.100 0.114 0.000 1.091 450 T CB 0.163 69.142 68.868 0.185 0.000 0.896 450 T HN 0.317 nan 8.240 nan 0.000 0.515 451 N N 3.077 121.844 118.700 0.111 0.000 2.269 451 N HA 0.735 5.478 4.740 0.004 0.000 0.304 451 N C -1.146 174.431 175.510 0.111 0.000 1.072 451 N CA -0.611 52.540 53.050 0.168 0.000 0.802 451 N CB 2.101 40.659 38.487 0.118 0.000 1.348 451 N HN 0.777 nan 8.380 nan 0.000 0.484 452 A N 0.509 123.365 122.820 0.060 0.000 2.539 452 A HA 0.800 5.122 4.320 0.004 0.000 0.296 452 A C -0.918 176.691 177.584 0.041 0.000 1.073 452 A CA -0.505 51.548 52.037 0.026 0.000 0.700 452 A CB 1.513 20.454 19.000 -0.098 0.000 1.296 452 A HN 0.445 nan 8.150 nan 0.000 0.405 453 T N 1.618 116.231 114.554 0.099 0.000 2.916 453 T HA 0.603 4.955 4.350 0.004 0.000 0.298 453 T C -0.891 173.886 174.700 0.128 0.000 1.031 453 T CA -0.250 61.898 62.100 0.078 0.000 0.993 453 T CB 0.952 69.877 68.868 0.095 0.000 1.045 453 T HN 0.502 nan 8.240 nan 0.000 0.454 454 L N 1.696 122.951 121.223 0.053 0.000 2.329 454 L HA 0.656 4.999 4.340 0.004 0.000 0.279 454 L C -0.179 176.685 176.870 -0.010 0.000 1.014 454 L CA -0.936 53.914 54.840 0.018 0.000 0.814 454 L CB 1.713 43.735 42.059 -0.061 0.000 1.257 454 L HN 0.676 nan 8.230 nan 0.000 0.424 455 C N 5.343 124.620 119.300 -0.037 0.000 2.281 455 C HA 0.699 5.161 4.460 0.004 0.000 0.323 455 C C -0.191 174.756 174.990 -0.071 0.000 1.270 455 C CA -0.459 58.544 59.018 -0.025 0.000 1.559 455 C CB -0.811 26.930 27.740 0.002 0.000 2.239 455 C HN 0.665 nan 8.230 nan 0.000 0.488 456 I N 5.391 125.951 120.570 -0.018 0.000 2.608 456 I HA 0.725 4.897 4.170 0.004 0.000 0.295 456 I C 0.151 176.311 176.117 0.071 0.000 1.049 456 I CA -0.215 61.076 61.300 -0.015 0.000 1.063 456 I CB 1.922 39.915 38.000 -0.012 0.000 1.248 456 I HN 0.765 nan 8.210 nan 0.000 0.424 457 A N 3.506 126.364 122.820 0.064 0.000 2.475 457 A HA 0.822 5.144 4.320 0.004 0.000 0.301 457 A C -0.149 177.509 177.584 0.123 0.000 1.059 457 A CA -0.596 51.520 52.037 0.131 0.000 0.710 457 A CB 1.369 20.427 19.000 0.096 0.000 1.288 457 A HN 0.807 nan 8.150 nan 0.000 0.408 458 G N 0.040 108.954 108.800 0.190 0.000 2.614 458 G HA2 0.463 4.426 3.960 0.004 0.000 0.239 458 G HA3 0.463 4.426 3.960 0.004 0.000 0.239 458 G C -0.062 174.896 174.900 0.098 0.000 1.240 458 G CA -0.146 45.033 45.100 0.132 0.000 0.842 458 G HN 0.719 nan 8.290 nan 0.000 0.584 459 L N 0.000 121.267 121.223 0.073 0.000 2.949 459 L HA 0.000 4.342 4.340 0.004 0.000 0.249 459 L CA 0.000 54.885 54.840 0.075 0.000 0.813 459 L CB 0.000 42.091 42.059 0.054 0.000 0.961 459 L HN 0.000 nan 8.230 nan 0.000 0.502