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 1r5j_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIRSLFGGLR EKILGKNXKI VFPEGNDERV VRAAARLKFE GLLEPIILGQ DATA SEQUENCE SEEVRNLLTK LGFADQDYTI INPNEYADFD KXKEAFVEVR KGKATLEDAD DATA SEQUENCE KXLRDVNYFG VXLVKXGLAD GXVSGAIHST ADTVRPALQI IKTKPGISRT DATA SEQUENCE SGVFLXNREN TSERYVFADC AINIDPTAQE LAEIAVNTAE TAKIFDIDPK DATA SEQUENCE IAXLSFSTKG SGKAPQVDKV REATEIATGL NPDLALDGEL QFDAAFVPET DATA SEQUENCE AAIKAPDSAV AGQANTFVFP DLQSGNIGYK IAQRLGXFDA IGPILQGLNK DATA SEQUENCE PVNDLSRGSS AEDIYKLAII TAAQAIES 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.650 174.600 0.083 0.000 1.055 2 S CA 0.000 58.227 58.200 0.045 0.000 1.107 2 S CB 0.000 63.228 63.200 0.047 0.000 0.593 3 I N 0.906 121.540 120.570 0.106 0.000 2.394 3 I HA -0.109 4.059 4.170 -0.002 0.000 0.251 3 I C 2.671 178.966 176.117 0.296 0.000 1.136 3 I CA 0.821 62.243 61.300 0.203 0.000 1.425 3 I CB -0.285 37.824 38.000 0.183 0.000 1.079 3 I HN 0.539 nan 8.210 nan 0.000 0.425 4 R N 0.300 120.913 120.500 0.187 0.000 2.075 4 R HA -0.079 4.260 4.340 -0.002 0.000 0.232 4 R C 2.458 178.874 176.300 0.192 0.000 1.126 4 R CA 1.275 57.488 56.100 0.188 0.000 0.963 4 R CB -0.574 29.791 30.300 0.108 0.000 0.858 4 R HN 0.282 nan 8.270 nan 0.000 0.435 5 S N 1.786 117.565 115.700 0.133 0.000 2.356 5 S HA -0.129 4.339 4.470 -0.002 0.000 0.223 5 S C 1.986 176.647 174.600 0.101 0.000 1.032 5 S CA 1.066 59.326 58.200 0.100 0.000 1.005 5 S CB -0.312 62.928 63.200 0.067 0.000 0.867 5 S HN 0.294 nan 8.310 nan 0.000 0.449 6 L N 0.052 121.335 121.223 0.100 0.000 2.079 6 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 6 L C 1.789 178.633 176.870 -0.044 0.000 1.081 6 L CA 1.700 56.555 54.840 0.026 0.000 0.752 6 L CB -0.256 41.802 42.059 -0.002 0.000 0.896 6 L HN 0.229 nan 8.230 nan 0.000 0.433 7 F N -0.364 119.642 119.950 0.093 0.000 2.615 7 F HA 0.108 4.634 4.527 -0.000 0.000 0.297 7 F C 2.315 178.161 175.800 0.077 0.000 1.124 7 F CA 0.824 58.880 58.000 0.094 0.000 1.451 7 F CB -0.398 38.670 39.000 0.114 0.000 1.103 7 F HN 0.125 nan 8.300 nan 0.000 0.569 8 G N -0.584 108.340 108.800 0.206 0.000 2.572 8 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.216 8 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.216 8 G C 1.909 176.858 174.900 0.082 0.000 1.133 8 G CA 0.742 45.926 45.100 0.140 0.000 0.791 8 G HN 0.468 nan 8.290 nan 0.000 0.538 9 G N 0.764 109.595 108.800 0.051 0.000 2.441 9 G HA2 -0.001 3.957 3.960 -0.002 0.000 0.212 9 G HA3 -0.001 3.957 3.960 -0.002 0.000 0.212 9 G C 1.699 176.589 174.900 -0.016 0.000 1.164 9 G CA 0.192 45.299 45.100 0.012 0.000 0.811 9 G HN 0.366 nan 8.290 nan 0.000 0.535 10 L N -0.226 120.968 121.223 -0.048 0.000 2.093 10 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 10 L C 3.005 179.864 176.870 -0.017 0.000 1.085 10 L CA 0.682 55.474 54.840 -0.079 0.000 0.755 10 L CB -0.319 41.640 42.059 -0.166 0.000 0.904 10 L HN 0.127 nan 8.230 nan 0.000 0.435 11 R N -0.065 120.460 120.500 0.042 0.000 2.120 11 R HA -0.184 4.154 4.340 -0.002 0.000 0.234 11 R C 2.186 178.506 176.300 0.034 0.000 1.123 11 R CA 1.238 57.372 56.100 0.057 0.000 0.975 11 R CB -0.019 30.349 30.300 0.113 0.000 0.866 11 R HN 0.393 nan 8.270 nan 0.000 0.446 12 E N 0.526 120.742 120.200 0.026 0.000 2.112 12 E HA -0.148 4.201 4.350 -0.002 0.000 0.190 12 E C 1.425 178.025 176.600 -0.001 0.000 0.979 12 E CA 0.917 57.327 56.400 0.017 0.000 0.814 12 E CB 0.258 29.968 29.700 0.017 0.000 0.762 12 E HN 0.160 nan 8.360 nan 0.000 0.460 13 K N 0.253 120.644 120.400 -0.015 0.000 2.280 13 K HA -0.106 4.212 4.320 -0.002 0.000 0.202 13 K C 1.921 178.503 176.600 -0.030 0.000 1.047 13 K CA 1.300 57.569 56.287 -0.031 0.000 0.942 13 K CB -0.032 32.435 32.500 -0.055 0.000 0.739 13 K HN 0.379 nan 8.250 nan 0.000 0.457 14 I N -2.349 118.207 120.570 -0.023 0.000 4.154 14 I HA 0.167 4.335 4.170 -0.002 0.000 0.334 14 I C 0.019 176.130 176.117 -0.011 0.000 1.371 14 I CA -0.735 60.551 61.300 -0.022 0.000 1.110 14 I CB 0.274 38.258 38.000 -0.027 0.000 1.085 14 I HN -0.163 nan 8.210 nan 0.000 0.398 15 L N 3.610 124.832 121.223 -0.001 0.000 2.410 15 L HA 0.565 4.904 4.340 -0.002 0.000 0.273 15 L C 1.116 177.986 176.870 -0.001 0.000 1.144 15 L CA 1.306 56.150 54.840 0.006 0.000 0.863 15 L CB 0.213 42.283 42.059 0.018 0.000 1.140 15 L HN 0.552 nan 8.230 nan 0.000 0.463 16 G N 3.807 112.604 108.800 -0.005 0.000 2.320 16 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.242 16 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.242 16 G C 1.035 175.927 174.900 -0.014 0.000 1.033 16 G CA 0.406 45.500 45.100 -0.010 0.000 0.620 16 G HN 0.591 nan 8.290 nan 0.000 0.517 17 K N 1.825 122.216 120.400 -0.015 0.000 2.611 17 K HA 0.165 4.483 4.320 -0.002 0.000 0.193 17 K C 1.361 177.949 176.600 -0.020 0.000 1.026 17 K CA 0.231 56.507 56.287 -0.018 0.000 1.063 17 K CB -0.493 31.995 32.500 -0.021 0.000 0.839 17 K HN 0.637 nan 8.250 nan 0.000 0.505 21 I N 2.382 122.917 120.570 -0.058 0.000 2.441 21 I HA 0.317 4.486 4.170 -0.002 0.000 0.295 21 I C -0.276 175.667 176.117 -0.290 0.000 0.994 21 I CA -0.854 60.321 61.300 -0.208 0.000 1.144 21 I CB 2.024 39.830 38.000 -0.323 0.000 1.314 21 I HN 0.230 nan 8.210 nan 0.000 0.445 22 V N 6.145 125.863 119.914 -0.327 0.000 2.498 22 V HA 0.278 4.397 4.120 -0.002 0.000 0.279 22 V C -0.531 175.293 176.094 -0.450 0.000 1.048 22 V CA -0.291 61.867 62.300 -0.235 0.000 0.967 22 V CB 0.582 32.341 31.823 -0.107 0.000 0.988 22 V HN 0.399 nan 8.190 nan 0.000 0.473 23 F N 5.855 125.810 119.950 0.007 0.000 2.359 23 F HA 0.379 4.904 4.527 -0.002 0.000 0.370 23 F C -1.569 174.230 175.800 -0.001 0.000 1.077 23 F CA -1.903 56.102 58.000 0.009 0.000 1.136 23 F CB 1.431 40.437 39.000 0.011 0.000 1.387 23 F HN 0.402 nan 8.300 nan 0.000 0.468 24 P HA -0.190 nan 4.420 nan 0.000 0.216 24 P C -0.152 177.206 177.300 0.098 0.000 1.150 24 P CA 1.380 64.516 63.100 0.060 0.000 0.843 24 P CB 0.166 31.885 31.700 0.032 0.000 0.787 25 E N -0.513 119.782 120.200 0.159 0.000 1.892 25 E HA 0.218 4.567 4.350 -0.002 0.000 0.271 25 E C 1.405 178.050 176.600 0.074 0.000 1.146 25 E CA -0.181 56.300 56.400 0.135 0.000 1.096 25 E CB -0.669 29.112 29.700 0.135 0.000 1.155 25 E HN 0.136 nan 8.360 nan 0.000 0.458 26 G N 2.345 111.167 108.800 0.037 0.000 2.744 26 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.211 26 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.211 26 G C 1.193 176.079 174.900 -0.023 0.000 1.143 26 G CA 0.032 45.128 45.100 -0.007 0.000 0.788 26 G HN 0.272 nan 8.290 nan 0.000 0.534 27 N N 1.037 119.733 118.700 -0.007 0.000 2.093 27 N HA -0.065 4.673 4.740 -0.002 0.000 0.191 27 N C 0.594 176.090 175.510 -0.023 0.000 1.062 27 N CA 0.476 53.516 53.050 -0.016 0.000 0.854 27 N CB -0.653 37.828 38.487 -0.010 0.000 1.043 27 N HN 0.249 nan 8.380 nan 0.000 0.438 28 D N 1.229 121.618 120.400 -0.019 0.000 2.662 28 D HA -0.106 4.533 4.640 -0.002 0.000 0.233 28 D C 1.138 177.421 176.300 -0.028 0.000 1.129 28 D CA 0.318 54.305 54.000 -0.022 0.000 0.851 28 D CB 0.513 41.303 40.800 -0.017 0.000 1.152 28 D HN 0.349 nan 8.370 nan 0.000 0.507 29 E N 3.370 123.557 120.200 -0.023 0.000 2.268 29 E HA -0.208 4.140 4.350 -0.002 0.000 0.195 29 E C 1.502 178.091 176.600 -0.019 0.000 0.995 29 E CA 0.587 56.976 56.400 -0.018 0.000 0.836 29 E CB 0.081 29.781 29.700 -0.000 0.000 0.763 29 E HN 0.454 nan 8.360 nan 0.000 0.491 30 R N 0.926 121.416 120.500 -0.017 0.000 2.070 30 R HA -0.092 4.246 4.340 -0.002 0.000 0.233 30 R C 2.516 178.788 176.300 -0.046 0.000 1.137 30 R CA 1.639 57.730 56.100 -0.014 0.000 0.945 30 R CB -0.619 29.680 30.300 -0.001 0.000 0.845 30 R HN 0.072 nan 8.270 nan 0.000 0.430 31 V N 0.871 120.753 119.914 -0.053 0.000 2.282 31 V HA -0.253 3.866 4.120 -0.002 0.000 0.249 31 V C 2.424 178.376 176.094 -0.236 0.000 1.057 31 V CA 1.818 64.047 62.300 -0.120 0.000 1.032 31 V CB -0.525 31.273 31.823 -0.042 0.000 0.645 31 V HN 0.142 nan 8.190 nan 0.000 0.447 32 V N -0.108 119.701 119.914 -0.174 0.000 2.255 32 V HA -0.316 3.802 4.120 -0.002 0.000 0.247 32 V C 2.569 178.482 176.094 -0.302 0.000 1.051 32 V CA 2.589 64.749 62.300 -0.234 0.000 1.018 32 V CB -0.777 30.944 31.823 -0.171 0.000 0.641 32 V HN 0.472 nan 8.190 nan 0.000 0.445 33 R N -0.242 120.155 120.500 -0.171 0.000 2.152 33 R HA -0.133 4.205 4.340 -0.002 0.000 0.232 33 R C 2.168 178.381 176.300 -0.144 0.000 1.117 33 R CA 1.412 57.435 56.100 -0.127 0.000 0.981 33 R CB -0.316 30.074 30.300 0.149 0.000 0.870 33 R HN 0.545 nan 8.270 nan 0.000 0.451 34 A N 0.333 123.069 122.820 -0.140 0.000 1.874 34 A HA 0.035 4.353 4.320 -0.002 0.000 0.214 34 A C 2.288 179.779 177.584 -0.154 0.000 1.189 34 A CA 1.158 53.145 52.037 -0.084 0.000 0.615 34 A CB -0.679 18.282 19.000 -0.065 0.000 0.830 34 A HN 0.454 nan 8.150 nan 0.000 0.443 35 A N 0.287 122.875 122.820 -0.386 0.000 1.851 35 A HA 0.071 4.390 4.320 -0.002 0.000 0.216 35 A C 2.557 180.073 177.584 -0.112 0.000 1.195 35 A CA 2.583 54.362 52.037 -0.430 0.000 0.622 35 A CB -1.337 17.345 19.000 -0.530 0.000 0.831 35 A HN 1.194 nan 8.150 nan 0.000 0.444 36 A N -0.409 122.315 122.820 -0.159 0.000 1.903 36 A HA -0.292 4.026 4.320 -0.002 0.000 0.219 36 A C 2.287 179.926 177.584 0.091 0.000 1.191 36 A CA 2.334 54.312 52.037 -0.099 0.000 0.638 36 A CB -0.616 17.780 19.000 -1.008 0.000 0.823 36 A HN 0.608 nan 8.150 nan 0.000 0.451 37 R N -0.586 119.934 120.500 0.033 0.000 2.070 37 R HA -0.072 4.267 4.340 -0.002 0.000 0.233 37 R C 2.121 178.563 176.300 0.236 0.000 1.137 37 R CA 1.676 57.868 56.100 0.154 0.000 0.945 37 R CB -0.434 29.917 30.300 0.084 0.000 0.845 37 R HN 0.520 nan 8.270 nan 0.000 0.430 38 L N 0.996 122.355 121.223 0.226 0.000 2.079 38 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 38 L C 2.739 179.675 176.870 0.109 0.000 1.081 38 L CA 1.753 56.710 54.840 0.196 0.000 0.752 38 L CB -0.447 41.695 42.059 0.138 0.000 0.896 38 L HN 0.279 nan 8.230 nan 0.000 0.433 39 K N 0.423 120.866 120.400 0.071 0.000 1.985 39 K HA -0.187 4.132 4.320 -0.002 0.000 0.210 39 K C 1.655 178.147 176.600 -0.180 0.000 1.047 39 K CA 1.769 57.995 56.287 -0.102 0.000 0.932 39 K CB -0.209 32.168 32.500 -0.206 0.000 0.716 39 K HN 0.110 nan 8.250 nan 0.000 0.439 40 F N 0.926 120.874 119.950 -0.004 0.000 2.769 40 F HA 0.109 4.634 4.527 -0.002 0.000 0.304 40 F C 1.720 177.546 175.800 0.044 0.000 1.158 40 F CA 0.386 58.396 58.000 0.017 0.000 1.398 40 F CB 0.217 39.242 39.000 0.043 0.000 1.094 40 F HN 0.282 nan 8.300 nan 0.000 0.553 41 E N -0.165 120.139 120.200 0.173 0.000 2.489 41 E HA 0.210 4.559 4.350 -0.002 0.000 0.204 41 E C 1.460 178.112 176.600 0.086 0.000 1.006 41 E CA 0.578 57.067 56.400 0.149 0.000 0.936 41 E CB 0.288 30.106 29.700 0.197 0.000 1.002 41 E HN 0.245 nan 8.360 nan 0.000 0.488 42 G N 1.566 110.388 108.800 0.036 0.000 2.212 42 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.255 42 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.255 42 G C 0.514 175.420 174.900 0.010 0.000 1.062 42 G CA 0.521 45.620 45.100 -0.000 0.000 0.815 42 G HN 0.303 nan 8.290 nan 0.000 0.497 43 L N -1.535 119.702 121.223 0.022 0.000 2.357 43 L HA 0.515 4.854 4.340 -0.002 0.000 0.211 43 L C 1.101 177.974 176.870 0.004 0.000 1.075 43 L CA 1.132 55.982 54.840 0.016 0.000 0.830 43 L CB -0.015 42.055 42.059 0.018 0.000 0.996 43 L HN 0.558 nan 8.230 nan 0.000 0.467 44 L N -5.346 115.882 121.223 0.008 0.000 2.947 44 L HA 0.512 4.851 4.340 -0.002 0.000 0.267 44 L C -1.194 175.683 176.870 0.011 0.000 1.004 44 L CA -0.734 54.114 54.840 0.012 0.000 0.937 44 L CB 1.278 43.361 42.059 0.039 0.000 1.496 44 L HN -0.342 nan 8.230 nan 0.000 0.409 45 E N 1.542 121.748 120.200 0.009 0.000 2.134 45 E HA 0.543 4.891 4.350 -0.002 0.000 0.278 45 E C -2.529 174.120 176.600 0.082 0.000 0.959 45 E CA -1.651 54.749 56.400 -0.000 0.000 0.783 45 E CB 1.831 31.513 29.700 -0.030 0.000 1.095 45 E HN 0.484 nan 8.360 nan 0.000 0.399 46 P HA 0.334 nan 4.420 nan 0.000 0.282 46 P C -0.347 177.084 177.300 0.218 0.000 1.249 46 P CA -0.213 63.075 63.100 0.313 0.000 0.806 46 P CB 0.801 32.660 31.700 0.265 0.000 0.984 47 I N 3.442 124.157 120.570 0.242 0.000 2.537 47 I HA 0.250 4.419 4.170 -0.002 0.000 0.276 47 I C -0.387 175.827 176.117 0.161 0.000 1.063 47 I CA -0.636 60.745 61.300 0.133 0.000 1.144 47 I CB 0.586 38.623 38.000 0.062 0.000 1.252 47 I HN 0.134 nan 8.210 nan 0.000 0.480 48 I N 6.266 126.925 120.570 0.149 0.000 2.474 48 I HA 0.235 4.404 4.170 -0.002 0.000 0.287 48 I C 0.063 176.179 176.117 -0.001 0.000 1.048 48 I CA 0.101 61.467 61.300 0.110 0.000 1.383 48 I CB 0.590 38.627 38.000 0.062 0.000 1.412 48 I HN 0.286 nan 8.210 nan 0.000 0.531 49 L N 5.430 126.634 121.223 -0.032 0.000 2.325 49 L HA 0.922 5.261 4.340 -0.002 0.000 0.278 49 L C 0.416 177.208 176.870 -0.130 0.000 1.023 49 L CA -0.483 54.265 54.840 -0.154 0.000 0.811 49 L CB 1.353 43.293 42.059 -0.199 0.000 1.249 49 L HN 0.854 nan 8.230 nan 0.000 0.431 50 G N 1.576 110.267 108.800 -0.181 0.000 2.339 50 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.381 50 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.381 50 G C -1.424 173.405 174.900 -0.118 0.000 1.400 50 G CA -1.030 43.992 45.100 -0.129 0.000 1.002 50 G HN 0.482 nan 8.290 nan 0.000 0.633 51 Q N 0.869 120.616 119.800 -0.089 0.000 2.292 51 Q HA 0.268 4.606 4.340 -0.002 0.000 0.290 51 Q C 1.666 177.633 176.000 -0.055 0.000 1.161 51 Q CA 0.605 56.367 55.803 -0.068 0.000 0.974 51 Q CB 0.925 29.634 28.738 -0.049 0.000 1.136 51 Q HN 0.729 nan 8.270 nan 0.000 0.398 52 S N 2.968 118.638 115.700 -0.050 0.000 2.406 52 S HA -0.369 4.100 4.470 -0.002 0.000 0.242 52 S C 1.655 176.239 174.600 -0.025 0.000 1.079 52 S CA 2.237 60.418 58.200 -0.031 0.000 1.133 52 S CB 0.003 63.195 63.200 -0.013 0.000 1.005 52 S HN 0.819 nan 8.310 nan 0.000 0.443 53 E N -0.102 120.085 120.200 -0.021 0.000 2.072 53 E HA -0.140 4.208 4.350 -0.002 0.000 0.191 53 E C 2.118 178.702 176.600 -0.027 0.000 0.985 53 E CA 1.079 57.468 56.400 -0.018 0.000 0.801 53 E CB -0.114 29.579 29.700 -0.011 0.000 0.750 53 E HN 0.517 nan 8.360 nan 0.000 0.452 54 E N 0.393 120.574 120.200 -0.032 0.000 2.013 54 E HA -0.200 4.149 4.350 -0.002 0.000 0.202 54 E C 2.285 178.857 176.600 -0.045 0.000 1.018 54 E CA 1.376 57.755 56.400 -0.035 0.000 0.834 54 E CB -0.597 29.081 29.700 -0.037 0.000 0.770 54 E HN 0.185 nan 8.360 nan 0.000 0.459 55 V N 1.432 121.312 119.914 -0.056 0.000 2.380 55 V HA -0.275 3.844 4.120 -0.002 0.000 0.251 55 V C 2.612 178.645 176.094 -0.101 0.000 1.063 55 V CA 2.026 64.280 62.300 -0.077 0.000 1.055 55 V CB -0.539 31.236 31.823 -0.080 0.000 0.657 55 V HN 0.246 nan 8.190 nan 0.000 0.455 56 R N -0.193 120.257 120.500 -0.083 0.000 2.152 56 R HA -0.158 4.181 4.340 -0.002 0.000 0.232 56 R C 2.147 178.406 176.300 -0.067 0.000 1.117 56 R CA 1.777 57.824 56.100 -0.088 0.000 0.981 56 R CB -0.278 29.999 30.300 -0.039 0.000 0.870 56 R HN 0.682 nan 8.270 nan 0.000 0.451 57 N N 0.169 118.840 118.700 -0.048 0.000 2.062 57 N HA -0.169 4.570 4.740 -0.002 0.000 0.191 57 N C 1.857 177.347 175.510 -0.033 0.000 1.042 57 N CA 1.004 54.035 53.050 -0.033 0.000 0.845 57 N CB -0.092 38.379 38.487 -0.027 0.000 1.024 57 N HN 0.158 nan 8.380 nan 0.000 0.424 58 L N 1.468 122.666 121.223 -0.041 0.000 2.129 58 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 58 L C 2.117 178.978 176.870 -0.016 0.000 1.087 58 L CA 0.930 55.752 54.840 -0.030 0.000 0.757 58 L CB -0.183 41.850 42.059 -0.043 0.000 0.896 58 L HN 0.310 nan 8.230 nan 0.000 0.434 59 L N -0.745 120.438 121.223 -0.066 0.000 2.131 59 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 59 L C 2.573 179.495 176.870 0.087 0.000 1.092 59 L CA 1.976 56.780 54.840 -0.060 0.000 0.759 59 L CB -0.468 41.425 42.059 -0.277 0.000 0.903 59 L HN 0.494 nan 8.230 nan 0.000 0.435 60 T N -3.921 110.648 114.554 0.024 0.000 3.010 60 T HA -0.111 4.238 4.350 -0.002 0.000 0.252 60 T C 1.768 176.465 174.700 -0.006 0.000 1.047 60 T CA 0.547 62.658 62.100 0.017 0.000 1.140 60 T CB -0.079 68.789 68.868 -0.000 0.000 0.885 60 T HN -0.019 nan 8.240 nan 0.000 0.464 61 K N 1.561 121.958 120.400 -0.005 0.000 2.286 61 K HA 0.064 4.383 4.320 -0.002 0.000 0.203 61 K C 1.612 178.197 176.600 -0.025 0.000 1.045 61 K CA 1.210 57.486 56.287 -0.017 0.000 0.935 61 K CB -0.802 31.691 32.500 -0.013 0.000 0.737 61 K HN 0.481 nan 8.250 nan 0.000 0.460 62 L N -0.730 120.495 121.223 0.004 0.000 2.700 62 L HA 0.280 4.619 4.340 -0.002 0.000 0.234 62 L C 0.813 177.518 176.870 -0.274 0.000 1.156 62 L CA 0.163 54.983 54.840 -0.033 0.000 0.946 62 L CB 0.059 42.228 42.059 0.184 0.000 1.216 62 L HN 0.519 nan 8.230 nan 0.000 0.493 63 G N 0.198 108.874 108.800 -0.206 0.000 2.147 63 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.244 63 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.244 63 G C -0.025 174.641 174.900 -0.391 0.000 1.005 63 G CA -0.114 44.807 45.100 -0.299 0.000 0.713 63 G HN 0.232 nan 8.290 nan 0.000 0.515 64 F N 0.578 120.476 119.950 -0.086 0.000 2.450 64 F HA 0.745 5.271 4.527 -0.002 0.000 0.328 64 F C 1.035 176.798 175.800 -0.062 0.000 1.068 64 F CA -0.448 57.495 58.000 -0.095 0.000 1.007 64 F CB 1.262 40.206 39.000 -0.093 0.000 1.251 64 F HN 0.282 nan 8.300 nan 0.000 0.492 65 A N 0.934 123.871 122.820 0.196 0.000 2.507 65 A HA 0.007 4.325 4.320 -0.002 0.000 0.235 65 A C 0.628 178.355 177.584 0.238 0.000 1.070 65 A CA 0.119 52.263 52.037 0.177 0.000 0.768 65 A CB -0.091 19.023 19.000 0.191 0.000 1.011 65 A HN 0.901 nan 8.150 nan 0.000 0.502 66 D N -0.428 120.080 120.400 0.180 0.000 2.366 66 D HA 0.098 4.736 4.640 -0.002 0.000 0.205 66 D C 0.581 177.008 176.300 0.211 0.000 1.022 66 D CA 0.794 54.872 54.000 0.129 0.000 0.868 66 D CB 0.196 41.039 40.800 0.073 0.000 0.953 66 D HN 0.684 nan 8.370 nan 0.000 0.514 67 Q N -0.539 119.434 119.800 0.289 0.000 2.297 67 Q HA 0.439 4.777 4.340 -0.002 0.000 0.269 67 Q C -0.567 175.608 176.000 0.293 0.000 1.051 67 Q CA -0.656 55.306 55.803 0.266 0.000 0.869 67 Q CB 1.794 30.625 28.738 0.155 0.000 1.346 67 Q HN -0.149 nan 8.270 nan 0.000 0.457 68 D N -1.409 119.088 120.400 0.162 0.000 2.981 68 D HA -0.153 4.485 4.640 -0.002 0.000 0.203 68 D C -1.406 174.836 176.300 -0.096 0.000 1.049 68 D CA 0.900 54.900 54.000 -0.000 0.000 1.003 68 D CB -1.035 39.705 40.800 -0.100 0.000 1.085 68 D HN 0.371 nan 8.370 nan 0.000 0.432 69 Y N 0.158 120.473 120.300 0.025 0.000 2.299 69 Y HA 0.412 4.961 4.550 -0.002 0.000 0.326 69 Y C 1.296 177.199 175.900 0.005 0.000 1.164 69 Y CA -0.258 57.847 58.100 0.008 0.000 1.234 69 Y CB 1.122 39.590 38.460 0.013 0.000 1.219 69 Y HN -0.249 nan 8.280 nan 0.000 0.497 70 T N 5.251 119.874 114.554 0.116 0.000 3.688 70 T HA 0.324 4.673 4.350 -0.002 0.000 0.307 70 T C 0.277 175.022 174.700 0.075 0.000 1.382 70 T CA -0.191 61.955 62.100 0.076 0.000 1.136 70 T CB -1.240 67.656 68.868 0.046 0.000 1.207 70 T HN 0.321 nan 8.240 nan 0.000 0.854 71 I N 2.852 123.463 120.570 0.070 0.000 2.519 71 I HA 0.426 4.595 4.170 -0.002 0.000 0.287 71 I C 0.170 176.268 176.117 -0.032 0.000 1.047 71 I CA -0.498 60.813 61.300 0.018 0.000 1.381 71 I CB 0.939 38.946 38.000 0.012 0.000 1.417 71 I HN 0.318 nan 8.210 nan 0.000 0.540 72 I N 5.257 125.760 120.570 -0.112 0.000 2.619 72 I HA 0.256 4.425 4.170 -0.002 0.000 0.292 72 I C -0.513 175.398 176.117 -0.343 0.000 1.100 72 I CA -0.708 60.468 61.300 -0.207 0.000 1.043 72 I CB 2.159 39.993 38.000 -0.276 0.000 1.239 72 I HN 0.499 nan 8.210 nan 0.000 0.420 73 N N 6.982 125.502 118.700 -0.301 0.000 2.437 73 N HA 0.357 5.095 4.740 -0.002 0.000 0.259 73 N C -2.158 173.063 175.510 -0.482 0.000 0.983 73 N CA -2.160 50.695 53.050 -0.325 0.000 0.937 73 N CB 2.295 40.687 38.487 -0.157 0.000 1.122 73 N HN 0.198 nan 8.380 nan 0.000 0.499 74 P HA -0.071 nan 4.420 nan 0.000 0.215 74 P C 0.486 177.563 177.300 -0.372 0.000 1.157 74 P CA 1.503 64.183 63.100 -0.700 0.000 0.868 74 P CB 0.403 31.778 31.700 -0.542 0.000 0.788 75 N N -0.446 118.097 118.700 -0.262 0.000 2.039 75 N HA -0.127 4.612 4.740 -0.002 0.000 0.193 75 N C 0.499 175.940 175.510 -0.116 0.000 1.044 75 N CA 1.043 53.985 53.050 -0.180 0.000 0.847 75 N CB -0.659 37.775 38.487 -0.088 0.000 1.030 75 N HN 0.265 nan 8.380 nan 0.000 0.422 76 E N 0.124 120.289 120.200 -0.058 0.000 1.964 76 E HA 0.056 4.405 4.350 -0.002 0.000 0.264 76 E C -1.227 175.449 176.600 0.126 0.000 1.120 76 E CA -0.173 56.246 56.400 0.032 0.000 1.061 76 E CB 0.028 29.741 29.700 0.023 0.000 1.190 76 E HN 0.439 nan 8.360 nan 0.000 0.459 77 Y N 0.388 120.685 120.300 -0.004 0.000 2.328 77 Y HA 0.334 4.883 4.550 -0.002 0.000 0.337 77 Y C 0.969 176.954 175.900 0.142 0.000 1.008 77 Y CA -1.019 57.137 58.100 0.094 0.000 1.129 77 Y CB 1.081 39.659 38.460 0.197 0.000 1.185 77 Y HN 0.423 nan 8.280 nan 0.000 0.476 78 A N 4.093 127.040 122.820 0.212 0.000 2.247 78 A HA -0.020 4.299 4.320 -0.002 0.000 0.205 78 A C 0.245 177.635 177.584 -0.325 0.000 1.261 78 A CA 1.224 53.243 52.037 -0.030 0.000 0.853 78 A CB -0.408 18.647 19.000 0.092 0.000 0.793 78 A HN 0.892 nan 8.150 nan 0.000 0.487 79 D N -2.715 117.228 120.400 -0.761 0.000 2.912 79 D HA -0.020 4.618 4.640 -0.002 0.000 0.297 79 D C 0.340 176.350 176.300 -0.484 0.000 1.636 79 D CA -0.371 53.242 54.000 -0.645 0.000 0.868 79 D CB -0.907 39.474 40.800 -0.699 0.000 1.484 79 D HN 0.489 nan 8.370 nan 0.000 0.423 80 F N 1.070 120.761 119.950 -0.433 0.000 2.605 80 F HA -0.159 4.367 4.527 -0.002 0.000 0.296 80 F C 1.293 177.053 175.800 -0.066 0.000 1.146 80 F CA 0.859 58.815 58.000 -0.072 0.000 1.478 80 F CB 0.502 39.557 39.000 0.092 0.000 1.107 80 F HN -0.130 nan 8.300 nan 0.000 0.600 81 D N 0.138 120.495 120.400 -0.072 0.000 2.355 81 D HA -0.025 4.613 4.640 -0.002 0.000 0.233 81 D C 0.893 177.136 176.300 -0.095 0.000 0.997 81 D CA 0.506 54.432 54.000 -0.124 0.000 0.920 81 D CB -0.008 40.739 40.800 -0.088 0.000 1.063 81 D HN 0.214 nan 8.370 nan 0.000 0.465 85 E N 0.854 121.043 120.200 -0.018 0.000 2.042 85 E HA 0.024 4.373 4.350 -0.002 0.000 0.189 85 E C 1.722 178.348 176.600 0.043 0.000 0.974 85 E CA 0.892 57.294 56.400 0.004 0.000 0.806 85 E CB 0.032 29.718 29.700 -0.022 0.000 0.769 85 E HN 0.336 nan 8.360 nan 0.000 0.451 86 A N 1.063 123.912 122.820 0.049 0.000 2.148 86 A HA -0.225 4.094 4.320 -0.002 0.000 0.222 86 A C 1.829 179.480 177.584 0.112 0.000 1.161 86 A CA 1.171 53.244 52.037 0.060 0.000 0.662 86 A CB -0.671 18.364 19.000 0.058 0.000 0.799 86 A HN 0.286 nan 8.150 nan 0.000 0.466 87 F N 0.595 120.537 119.950 -0.013 0.000 2.094 87 F HA -0.078 4.448 4.527 -0.002 0.000 0.291 87 F C 2.405 178.204 175.800 -0.001 0.000 1.109 87 F CA 1.852 59.855 58.000 0.005 0.000 1.221 87 F CB -0.629 38.377 39.000 0.010 0.000 1.014 87 F HN 0.125 nan 8.300 nan 0.000 0.473 88 V N -1.147 118.702 119.914 -0.108 0.000 2.490 88 V HA -0.188 3.931 4.120 -0.002 0.000 0.250 88 V C 1.876 177.868 176.094 -0.170 0.000 1.061 88 V CA 2.106 64.280 62.300 -0.209 0.000 1.064 88 V CB -1.067 30.715 31.823 -0.068 0.000 0.670 88 V HN 0.402 nan 8.190 nan 0.000 0.461 89 E N 0.126 120.268 120.200 -0.095 0.000 2.527 89 E HA -0.029 4.319 4.350 -0.002 0.000 0.204 89 E C 1.106 177.654 176.600 -0.087 0.000 1.132 89 E CA 0.976 57.335 56.400 -0.069 0.000 0.905 89 E CB 0.287 29.969 29.700 -0.031 0.000 0.875 89 E HN 0.714 nan 8.360 nan 0.000 0.548 90 V N -1.205 118.616 119.914 -0.156 0.000 3.309 90 V HA 0.138 4.257 4.120 -0.002 0.000 0.268 90 V C 1.314 177.293 176.094 -0.192 0.000 1.631 90 V CA -0.182 62.031 62.300 -0.145 0.000 1.018 90 V CB 0.354 32.108 31.823 -0.115 0.000 0.841 90 V HN 0.034 nan 8.190 nan 0.000 0.418 91 R N 0.962 121.288 120.500 -0.289 0.000 2.509 91 R HA 0.185 4.523 4.340 -0.002 0.000 0.300 91 R C 1.221 177.420 176.300 -0.167 0.000 0.985 91 R CA -0.234 55.711 56.100 -0.258 0.000 1.092 91 R CB 0.459 30.501 30.300 -0.430 0.000 1.237 91 R HN 0.416 nan 8.270 nan 0.000 0.546 92 K N 0.299 120.618 120.400 -0.135 0.000 2.391 92 K HA -0.337 3.981 4.320 -0.002 0.000 0.176 92 K C 1.529 178.083 176.600 -0.077 0.000 0.702 92 K CA 2.303 58.536 56.287 -0.090 0.000 0.958 92 K CB -2.013 30.448 32.500 -0.064 0.000 0.547 92 K HN 0.259 nan 8.250 nan 0.000 0.891 93 G N 1.557 110.323 108.800 -0.058 0.000 2.631 93 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.219 93 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.219 93 G C 1.528 176.402 174.900 -0.044 0.000 1.214 93 G CA 2.209 47.283 45.100 -0.042 0.000 0.785 93 G HN 0.587 nan 8.290 nan 0.000 0.596 94 K N 1.179 121.548 120.400 -0.052 0.000 2.365 94 K HA 0.372 4.691 4.320 -0.002 0.000 0.199 94 K C 1.419 177.973 176.600 -0.077 0.000 1.045 94 K CA 0.438 56.697 56.287 -0.046 0.000 0.962 94 K CB -0.205 32.275 32.500 -0.033 0.000 0.759 94 K HN 0.378 nan 8.250 nan 0.000 0.469 95 A N 1.540 124.283 122.820 -0.129 0.000 2.566 95 A HA 0.138 4.456 4.320 -0.002 0.000 0.245 95 A C -0.269 177.271 177.584 -0.073 0.000 1.056 95 A CA 0.551 52.486 52.037 -0.171 0.000 0.757 95 A CB -0.123 18.776 19.000 -0.168 0.000 0.979 95 A HN 0.182 nan 8.150 nan 0.000 0.508 96 T N 3.882 118.423 114.554 -0.022 0.000 3.578 96 T HA 0.220 4.569 4.350 -0.002 0.000 0.329 96 T C 0.903 175.627 174.700 0.041 0.000 0.913 96 T CA -0.496 61.611 62.100 0.013 0.000 1.029 96 T CB 0.838 69.717 68.868 0.019 0.000 1.045 96 T HN 0.549 nan 8.240 nan 0.000 0.460 97 L N 2.270 123.499 121.223 0.010 0.000 2.129 97 L HA -0.126 4.213 4.340 -0.002 0.000 0.212 97 L C 2.433 179.290 176.870 -0.023 0.000 1.087 97 L CA 1.671 56.505 54.840 -0.010 0.000 0.757 97 L CB 0.022 42.060 42.059 -0.036 0.000 0.896 97 L HN 0.640 nan 8.230 nan 0.000 0.434 98 E N -0.456 119.739 120.200 -0.009 0.000 2.208 98 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 98 E C 1.515 178.116 176.600 0.002 0.000 0.988 98 E CA 1.152 57.546 56.400 -0.010 0.000 0.828 98 E CB 0.006 29.703 29.700 -0.004 0.000 0.763 98 E HN 0.649 nan 8.360 nan 0.000 0.478 99 D N 0.976 121.392 120.400 0.026 0.000 2.106 99 D HA -0.051 4.587 4.640 -0.002 0.000 0.203 99 D C 1.960 178.278 176.300 0.030 0.000 0.977 99 D CA 1.230 55.255 54.000 0.041 0.000 0.844 99 D CB -0.571 40.279 40.800 0.084 0.000 1.002 99 D HN 0.075 nan 8.370 nan 0.000 0.461 100 A N 1.071 123.950 122.820 0.098 0.000 2.009 100 A HA -0.286 4.033 4.320 -0.002 0.000 0.222 100 A C 1.895 179.416 177.584 -0.104 0.000 1.175 100 A CA 2.378 54.428 52.037 0.023 0.000 0.651 100 A CB -0.863 18.270 19.000 0.220 0.000 0.815 100 A HN 0.260 nan 8.150 nan 0.000 0.459 101 D N -1.198 119.137 120.400 -0.108 0.000 2.264 101 D HA -0.040 4.598 4.640 -0.002 0.000 0.208 101 D C 1.156 177.552 176.300 0.160 0.000 0.966 101 D CA 1.092 55.022 54.000 -0.116 0.000 0.864 101 D CB 0.037 40.765 40.800 -0.120 0.000 0.933 101 D HN 0.528 nan 8.370 nan 0.000 0.499 105 R N 1.167 121.721 120.500 0.090 0.000 2.066 105 R HA 0.025 4.364 4.340 -0.002 0.000 0.224 105 R C 0.971 177.279 176.300 0.014 0.000 1.122 105 R CA 0.725 56.829 56.100 0.007 0.000 0.974 105 R CB 0.222 30.537 30.300 0.025 0.000 0.871 105 R HN 0.245 nan 8.270 nan 0.000 0.435 106 D N 0.782 121.201 120.400 0.031 0.000 2.502 106 D HA -0.071 4.567 4.640 -0.002 0.000 0.249 106 D C 1.325 177.674 176.300 0.081 0.000 1.188 106 D CA 0.121 54.151 54.000 0.049 0.000 0.890 106 D CB 1.179 42.036 40.800 0.094 0.000 1.140 106 D HN 0.046 nan 8.370 nan 0.000 0.505 107 V N 4.148 124.056 119.914 -0.009 0.000 2.357 107 V HA -0.337 3.782 4.120 -0.002 0.000 0.257 107 V C 2.162 178.266 176.094 0.016 0.000 1.082 107 V CA 1.705 63.985 62.300 -0.033 0.000 1.078 107 V CB -0.718 31.063 31.823 -0.071 0.000 0.663 107 V HN 0.588 nan 8.190 nan 0.000 0.455 108 N N -0.669 118.007 118.700 -0.040 0.000 2.109 108 N HA -0.110 4.629 4.740 -0.002 0.000 0.188 108 N C 1.870 177.356 175.510 -0.039 0.000 1.034 108 N CA 1.826 54.830 53.050 -0.077 0.000 0.846 108 N CB -0.446 37.935 38.487 -0.177 0.000 1.010 108 N HN 0.571 nan 8.380 nan 0.000 0.425 109 Y N 0.775 121.058 120.300 -0.028 0.000 2.081 109 Y HA -0.236 4.313 4.550 -0.002 0.000 0.280 109 Y C 2.333 178.224 175.900 -0.014 0.000 1.163 109 Y CA 1.409 59.485 58.100 -0.040 0.000 1.135 109 Y CB -0.711 37.684 38.460 -0.108 0.000 0.970 109 Y HN -0.016 nan 8.280 nan 0.000 0.498 110 F N 0.306 120.288 119.950 0.054 0.000 2.063 110 F HA -0.264 4.262 4.527 -0.002 0.000 0.298 110 F C 2.378 178.153 175.800 -0.041 0.000 1.109 110 F CA 1.925 59.916 58.000 -0.016 0.000 1.212 110 F CB -0.979 37.966 39.000 -0.093 0.000 0.973 110 F HN 0.023 nan 8.300 nan 0.000 0.480 111 G N 0.273 109.234 108.800 0.267 0.000 2.459 111 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.217 111 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.217 111 G C 0.895 175.802 174.900 0.012 0.000 1.183 111 G CA 1.036 46.213 45.100 0.129 0.000 0.776 111 G HN 0.305 nan 8.290 nan 0.000 0.552 115 V N 0.833 120.733 119.914 -0.024 0.000 2.488 115 V HA -0.063 4.056 4.120 -0.002 0.000 0.246 115 V C 1.452 177.537 176.094 -0.015 0.000 1.046 115 V CA 1.379 63.664 62.300 -0.024 0.000 1.053 115 V CB -0.144 31.656 31.823 -0.038 0.000 0.679 115 V HN 0.230 nan 8.190 nan 0.000 0.458 119 L N 0.680 121.913 121.223 0.017 0.000 2.554 119 L HA 0.559 4.897 4.340 -0.002 0.000 0.226 119 L C 1.053 177.933 176.870 0.017 0.000 1.137 119 L CA 0.997 55.854 54.840 0.029 0.000 0.863 119 L CB 0.288 42.378 42.059 0.051 0.000 0.985 119 L HN 0.357 nan 8.230 nan 0.000 0.451 120 A N -1.228 121.592 122.820 0.000 0.000 2.532 120 A HA 0.271 4.590 4.320 -0.002 0.000 0.296 120 A C -0.238 177.329 177.584 -0.028 0.000 1.058 120 A CA -0.656 51.372 52.037 -0.015 0.000 0.729 120 A CB 0.776 19.763 19.000 -0.021 0.000 1.285 120 A HN 0.008 nan 8.150 nan 0.000 0.396 121 D N 1.088 121.467 120.400 -0.035 0.000 2.219 121 D HA 0.181 4.820 4.640 -0.002 0.000 0.205 121 D C 1.006 177.273 176.300 -0.056 0.000 0.970 121 D CA 2.223 56.198 54.000 -0.041 0.000 0.851 121 D CB 0.420 41.197 40.800 -0.039 0.000 0.943 121 D HN 0.942 nan 8.370 nan 0.000 0.488 125 S N 2.362 118.072 115.700 0.017 0.000 2.752 125 S HA 0.883 5.352 4.470 -0.002 0.000 0.284 125 S C 0.504 175.164 174.600 0.100 0.000 1.189 125 S CA 0.648 58.899 58.200 0.084 0.000 0.835 125 S CB 1.882 65.116 63.200 0.057 0.000 1.192 125 S HN 2.654 nan 8.310 nan 0.000 0.506 126 G N 0.008 108.898 108.800 0.149 0.000 2.138 126 G HA2 -0.000 3.958 3.960 -0.002 0.000 0.193 126 G HA3 -0.000 3.958 3.960 -0.002 0.000 0.193 126 G C 0.598 175.546 174.900 0.079 0.000 0.998 126 G CA 0.384 45.557 45.100 0.122 0.000 0.668 126 G HN 1.388 nan 8.290 nan 0.000 0.516 127 A N -0.663 122.198 122.820 0.068 0.000 2.238 127 A HA 0.713 5.031 4.320 -0.002 0.000 0.210 127 A C 1.655 179.208 177.584 -0.052 0.000 1.179 127 A CA 1.412 53.464 52.037 0.024 0.000 0.827 127 A CB 0.013 19.039 19.000 0.043 0.000 0.856 127 A HN 0.859 nan 8.150 nan 0.000 0.488 128 I N -1.524 118.955 120.570 -0.151 0.000 4.665 128 I HA 0.164 4.333 4.170 -0.002 0.000 0.360 128 I C -0.439 175.332 176.117 -0.576 0.000 1.259 128 I CA -0.226 60.857 61.300 -0.362 0.000 1.301 128 I CB 0.439 38.159 38.000 -0.466 0.000 1.746 128 I HN 0.186 nan 8.210 nan 0.000 0.598 129 H N 0.426 119.513 119.070 0.028 0.000 2.834 129 H HA 0.470 5.025 4.556 -0.002 0.000 0.369 129 H C -0.002 175.343 175.328 0.028 0.000 1.174 129 H CA -0.550 55.515 56.048 0.028 0.000 1.165 129 H CB 1.852 31.630 29.762 0.027 0.000 1.820 129 H HN -0.006 nan 8.280 nan 0.000 0.558 130 S N -0.167 115.629 115.700 0.161 0.000 2.596 130 S HA -0.000 4.468 4.470 -0.002 0.000 0.260 130 S C 1.013 175.667 174.600 0.089 0.000 1.336 130 S CA -0.005 58.254 58.200 0.098 0.000 0.993 130 S CB 0.542 63.791 63.200 0.081 0.000 0.923 130 S HN 0.629 nan 8.310 nan 0.000 0.567 131 T N 1.443 116.036 114.554 0.064 0.000 2.821 131 T HA -0.019 4.329 4.350 -0.002 0.000 0.267 131 T C 2.194 176.915 174.700 0.035 0.000 1.046 131 T CA 1.259 63.387 62.100 0.047 0.000 1.139 131 T CB -0.916 67.977 68.868 0.042 0.000 0.871 131 T HN 0.800 nan 8.240 nan 0.000 0.454 132 A N 2.404 125.248 122.820 0.041 0.000 1.892 132 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 132 A C 1.926 179.523 177.584 0.021 0.000 1.188 132 A CA 1.820 53.877 52.037 0.034 0.000 0.631 132 A CB -0.752 18.276 19.000 0.046 0.000 0.822 132 A HN 0.355 nan 8.150 nan 0.000 0.447 133 D N -1.145 119.276 120.400 0.035 0.000 2.403 133 D HA -0.010 4.629 4.640 -0.002 0.000 0.227 133 D C 1.333 177.594 176.300 -0.064 0.000 0.995 133 D CA 1.452 55.454 54.000 0.004 0.000 0.928 133 D CB -0.060 40.757 40.800 0.028 0.000 0.887 133 D HN 0.483 nan 8.370 nan 0.000 0.529 134 T N -1.311 113.216 114.554 -0.045 0.000 3.075 134 T HA 0.034 4.383 4.350 -0.002 0.000 0.251 134 T C 1.771 176.421 174.700 -0.083 0.000 0.979 134 T CA -0.208 61.847 62.100 -0.074 0.000 1.033 134 T CB 0.168 69.021 68.868 -0.026 0.000 1.104 134 T HN -0.064 nan 8.240 nan 0.000 0.473 135 V N 1.846 121.732 119.914 -0.048 0.000 2.809 135 V HA 0.014 4.133 4.120 -0.002 0.000 0.256 135 V C 2.489 178.552 176.094 -0.050 0.000 1.080 135 V CA 1.723 63.998 62.300 -0.041 0.000 1.102 135 V CB -0.331 31.483 31.823 -0.015 0.000 0.705 135 V HN 0.246 nan 8.190 nan 0.000 0.475 136 R N 0.404 120.869 120.500 -0.059 0.000 2.056 136 R HA -0.043 4.296 4.340 -0.002 0.000 0.227 136 R C -0.082 176.149 176.300 -0.116 0.000 1.149 136 R CA 1.941 58.014 56.100 -0.045 0.000 0.937 136 R CB -1.264 29.038 30.300 0.004 0.000 0.835 136 R HN 0.403 nan 8.270 nan 0.000 0.430 137 P HA -0.139 nan 4.420 nan 0.000 0.216 137 P C 0.702 177.873 177.300 -0.215 0.000 1.153 137 P CA 2.062 64.846 63.100 -0.526 0.000 0.858 137 P CB -0.096 31.004 31.700 -1.001 0.000 0.789 138 A N -0.806 121.913 122.820 -0.168 0.000 1.940 138 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 138 A C 2.191 179.745 177.584 -0.049 0.000 1.176 138 A CA 1.552 53.534 52.037 -0.092 0.000 0.631 138 A CB -1.611 17.342 19.000 -0.078 0.000 0.814 138 A HN 0.139 nan 8.150 nan 0.000 0.446 139 L N -1.239 119.961 121.223 -0.038 0.000 2.095 139 L HA -0.183 4.156 4.340 -0.002 0.000 0.204 139 L C 2.903 179.778 176.870 0.008 0.000 1.080 139 L CA 1.223 56.056 54.840 -0.011 0.000 0.759 139 L CB -0.639 41.418 42.059 -0.003 0.000 0.914 139 L HN 0.513 nan 8.230 nan 0.000 0.439 140 Q N 0.009 119.826 119.800 0.029 0.000 1.965 140 Q HA -0.176 4.162 4.340 -0.002 0.000 0.200 140 Q C 2.132 178.167 176.000 0.059 0.000 0.981 140 Q CA 1.336 57.178 55.803 0.065 0.000 0.834 140 Q CB -0.131 28.702 28.738 0.158 0.000 0.900 140 Q HN 0.298 nan 8.270 nan 0.000 0.426 141 I N 0.839 121.465 120.570 0.094 0.000 2.087 141 I HA -0.168 4.001 4.170 -0.002 0.000 0.231 141 I C 1.446 177.584 176.117 0.036 0.000 1.058 141 I CA 1.031 62.388 61.300 0.096 0.000 1.328 141 I CB -0.488 37.596 38.000 0.142 0.000 1.079 141 I HN 0.088 nan 8.210 nan 0.000 0.397 142 I N 0.036 120.615 120.570 0.014 0.000 3.138 142 I HA 0.112 4.281 4.170 -0.002 0.000 0.288 142 I C 0.291 176.405 176.117 -0.005 0.000 1.148 142 I CA 0.127 61.425 61.300 -0.003 0.000 1.315 142 I CB 0.295 38.284 38.000 -0.018 0.000 1.426 142 I HN 0.194 nan 8.210 nan 0.000 0.615 143 K N 0.366 120.761 120.400 -0.009 0.000 2.367 143 K HA 0.372 4.691 4.320 -0.002 0.000 0.272 143 K C -0.878 175.716 176.600 -0.010 0.000 1.046 143 K CA -0.853 55.429 56.287 -0.008 0.000 0.895 143 K CB 1.395 33.891 32.500 -0.006 0.000 1.512 143 K HN 0.707 nan 8.250 nan 0.000 0.433 144 T N -0.219 114.330 114.554 -0.008 0.000 2.906 144 T HA 0.078 4.427 4.350 -0.002 0.000 0.320 144 T C 0.285 174.980 174.700 -0.008 0.000 1.088 144 T CA -0.188 61.908 62.100 -0.007 0.000 1.120 144 T CB 0.347 69.213 68.868 -0.003 0.000 1.000 144 T HN 0.304 nan 8.240 nan 0.000 0.550 145 K N 2.567 122.961 120.400 -0.009 0.000 2.230 145 K HA 0.125 4.443 4.320 -0.002 0.000 0.253 145 K C -1.465 175.130 176.600 -0.008 0.000 1.008 145 K CA -1.597 54.684 56.287 -0.010 0.000 0.910 145 K CB 0.081 32.575 32.500 -0.011 0.000 0.994 145 K HN 0.374 nan 8.250 nan 0.000 0.495 146 P HA -0.165 nan 4.420 nan 0.000 0.216 146 P C 0.902 178.198 177.300 -0.006 0.000 1.153 146 P CA 1.337 64.432 63.100 -0.008 0.000 0.858 146 P CB 0.152 31.846 31.700 -0.009 0.000 0.789 147 G N -2.278 106.518 108.800 -0.006 0.000 2.712 147 G HA2 0.093 4.051 3.960 -0.002 0.000 0.212 147 G HA3 0.093 4.051 3.960 -0.002 0.000 0.212 147 G C 0.409 175.309 174.900 -0.002 0.000 1.142 147 G CA 0.201 45.299 45.100 -0.004 0.000 0.789 147 G HN 0.175 nan 8.290 nan 0.000 0.535 148 I N -0.095 120.475 120.570 -0.001 0.000 2.693 148 I HA 0.320 4.488 4.170 -0.002 0.000 0.303 148 I C 1.147 177.265 176.117 0.002 0.000 1.025 148 I CA -0.553 60.748 61.300 0.002 0.000 1.086 148 I CB 2.375 40.377 38.000 0.003 0.000 1.268 148 I HN -0.024 nan 8.210 nan 0.000 0.440 149 S N 3.152 118.855 115.700 0.005 0.000 2.506 149 S HA 0.410 4.879 4.470 -0.002 0.000 0.219 149 S C 0.712 175.316 174.600 0.007 0.000 1.031 149 S CA -0.135 58.068 58.200 0.005 0.000 0.911 149 S CB 0.282 63.486 63.200 0.006 0.000 0.812 149 S HN 0.591 nan 8.310 nan 0.000 0.497 150 R N 1.033 121.538 120.500 0.009 0.000 2.740 150 R HA 0.505 4.844 4.340 -0.002 0.000 0.273 150 R C -1.149 175.157 176.300 0.011 0.000 0.998 150 R CA -0.435 55.672 56.100 0.011 0.000 0.900 150 R CB 1.931 32.241 30.300 0.017 0.000 1.223 150 R HN 0.303 nan 8.270 nan 0.000 0.466 151 T N -0.151 114.409 114.554 0.009 0.000 2.874 151 T HA 0.506 4.854 4.350 -0.002 0.000 0.281 151 T C 0.139 174.846 174.700 0.012 0.000 0.994 151 T CA -0.761 61.342 62.100 0.006 0.000 1.015 151 T CB 1.265 70.131 68.868 -0.003 0.000 1.028 151 T HN 0.629 nan 8.240 nan 0.000 0.523 152 S N -0.919 114.788 115.700 0.011 0.000 2.579 152 S HA 0.734 5.203 4.470 -0.002 0.000 0.272 152 S C -0.470 174.129 174.600 -0.002 0.000 1.141 152 S CA -1.152 57.059 58.200 0.019 0.000 0.843 152 S CB 1.690 64.915 63.200 0.041 0.000 1.122 152 S HN 1.151 nan 8.310 nan 0.000 0.468 153 G N 0.550 109.342 108.800 -0.012 0.000 2.522 153 G HA2 0.551 4.510 3.960 -0.002 0.000 0.318 153 G HA3 0.551 4.510 3.960 -0.002 0.000 0.318 153 G C -0.604 174.233 174.900 -0.105 0.000 1.192 153 G CA -0.625 44.422 45.100 -0.089 0.000 0.988 153 G HN 0.911 nan 8.290 nan 0.000 0.480 154 V N 3.322 123.180 119.914 -0.094 0.000 2.785 154 V HA 0.772 4.891 4.120 -0.002 0.000 0.300 154 V C -0.992 174.968 176.094 -0.224 0.000 1.062 154 V CA -0.823 61.468 62.300 -0.015 0.000 1.029 154 V CB 1.241 33.123 31.823 0.100 0.000 1.024 154 V HN 0.451 nan 8.190 nan 0.000 0.477 155 F N 5.811 125.744 119.950 -0.028 0.000 2.477 155 F HA 0.473 4.998 4.527 -0.003 0.000 0.335 155 F C 0.058 175.770 175.800 -0.147 0.000 1.130 155 F CA -0.611 57.298 58.000 -0.150 0.000 0.948 155 F CB 1.730 40.543 39.000 -0.312 0.000 1.154 155 F HN 0.408 nan 8.300 nan 0.000 0.439 159 R N 2.889 123.292 120.500 -0.162 0.000 2.718 159 R HA 0.148 4.487 4.340 -0.002 0.000 0.266 159 R C 0.460 176.616 176.300 -0.240 0.000 1.776 159 R CA -0.173 55.671 56.100 -0.426 0.000 1.567 159 R CB 0.302 29.855 30.300 -1.246 0.000 1.336 159 R HN 0.872 nan 8.270 nan 0.000 0.619 160 E N 0.954 121.077 120.200 -0.129 0.000 2.130 160 E HA -0.247 4.101 4.350 -0.002 0.000 0.196 160 E C 0.276 176.834 176.600 -0.070 0.000 0.998 160 E CA 1.896 58.252 56.400 -0.075 0.000 0.806 160 E CB -0.131 29.549 29.700 -0.034 0.000 0.738 160 E HN 0.453 nan 8.360 nan 0.000 0.459 161 N N 0.251 118.901 118.700 -0.084 0.000 2.588 161 N HA -0.078 4.661 4.740 -0.002 0.000 0.190 161 N C 0.684 176.161 175.510 -0.054 0.000 1.094 161 N CA 1.609 54.623 53.050 -0.061 0.000 0.921 161 N CB 0.023 38.471 38.487 -0.065 0.000 0.959 161 N HN 0.206 nan 8.380 nan 0.000 0.448 162 T N -1.647 112.861 114.554 -0.076 0.000 3.040 162 T HA 0.174 4.522 4.350 -0.002 0.000 0.266 162 T C 0.269 174.962 174.700 -0.012 0.000 1.005 162 T CA -0.264 61.813 62.100 -0.038 0.000 0.906 162 T CB 0.261 69.099 68.868 -0.050 0.000 1.082 162 T HN 0.030 nan 8.240 nan 0.000 0.531 163 S N 1.705 117.385 115.700 -0.032 0.000 3.812 163 S HA -0.141 4.327 4.470 -0.002 0.000 0.341 163 S C -0.256 174.333 174.600 -0.020 0.000 1.057 163 S CA 0.474 58.665 58.200 -0.016 0.000 1.015 163 S CB -1.412 61.793 63.200 0.008 0.000 0.893 163 S HN 0.704 nan 8.310 nan 0.000 0.476 164 E N 0.229 120.389 120.200 -0.067 0.000 2.224 164 E HA 0.633 4.981 4.350 -0.002 0.000 0.265 164 E C -0.193 176.235 176.600 -0.287 0.000 0.878 164 E CA -0.725 55.575 56.400 -0.167 0.000 0.759 164 E CB 1.731 31.423 29.700 -0.014 0.000 1.164 164 E HN 0.302 nan 8.360 nan 0.000 0.414 165 R N 3.277 123.520 120.500 -0.428 0.000 2.514 165 R HA 0.419 4.758 4.340 -0.002 0.000 0.296 165 R C -1.749 174.422 176.300 -0.215 0.000 1.012 165 R CA -0.238 55.715 56.100 -0.246 0.000 0.897 165 R CB 0.808 31.068 30.300 -0.068 0.000 1.184 165 R HN 0.555 nan 8.270 nan 0.000 0.440 166 Y N 2.105 122.529 120.300 0.208 0.000 2.665 166 Y HA 0.669 5.217 4.550 -0.004 0.000 0.336 166 Y C -0.433 175.573 175.900 0.178 0.000 1.085 166 Y CA -1.462 56.805 58.100 0.277 0.000 1.096 166 Y CB 2.346 41.047 38.460 0.401 0.000 1.301 166 Y HN 0.263 nan 8.280 nan 0.000 0.493 167 V N -0.958 119.292 119.914 0.560 0.000 2.789 167 V HA 0.569 4.688 4.120 -0.002 0.000 0.311 167 V C -1.265 175.330 176.094 0.836 0.000 1.073 167 V CA -1.208 61.360 62.300 0.445 0.000 0.921 167 V CB 1.919 33.950 31.823 0.346 0.000 1.009 167 V HN 0.648 nan 8.190 nan 0.000 0.426 168 F N 1.441 121.602 119.950 0.352 0.000 2.495 168 F HA 0.716 5.241 4.527 -0.003 0.000 0.327 168 F C 0.927 176.930 175.800 0.340 0.000 1.103 168 F CA -1.182 57.069 58.000 0.420 0.000 0.949 168 F CB 2.284 41.479 39.000 0.325 0.000 1.142 168 F HN 0.763 nan 8.300 nan 0.000 0.457 169 A N 3.005 126.163 122.820 0.563 0.000 2.897 169 A HA 0.092 4.410 4.320 -0.002 0.000 0.287 169 A C -0.099 177.647 177.584 0.270 0.000 1.748 169 A CA 0.112 52.382 52.037 0.389 0.000 1.397 169 A CB -1.159 18.089 19.000 0.413 0.000 1.049 169 A HN 0.805 nan 8.150 nan 0.000 0.592 170 D N 0.379 120.893 120.400 0.189 0.000 3.845 170 D HA -0.173 4.465 4.640 -0.002 0.000 0.227 170 D C 0.031 176.398 176.300 0.113 0.000 1.092 170 D CA 1.080 55.154 54.000 0.123 0.000 1.148 170 D CB -1.168 39.692 40.800 0.101 0.000 0.803 170 D HN 0.535 nan 8.370 nan 0.000 0.395 171 C N 2.732 122.107 119.300 0.126 0.000 2.741 171 C HA 0.815 5.274 4.460 -0.002 0.000 0.267 171 C C 1.414 176.505 174.990 0.167 0.000 1.549 171 C CA 0.155 59.248 59.018 0.123 0.000 1.772 171 C CB -0.712 27.114 27.740 0.143 0.000 2.962 171 C HN 0.679 nan 8.230 nan 0.000 0.514 172 A N -0.433 122.450 122.820 0.105 0.000 1.806 172 A HA 0.364 4.683 4.320 -0.002 0.000 0.193 172 A C 1.052 178.670 177.584 0.056 0.000 1.883 172 A CA 0.381 52.471 52.037 0.087 0.000 1.434 172 A CB -0.203 18.826 19.000 0.048 0.000 1.505 172 A HN 0.219 nan 8.150 nan 0.000 0.364 173 I N 0.943 121.539 120.570 0.043 0.000 2.834 173 I HA 0.148 4.317 4.170 -0.002 0.000 0.239 173 I C 0.130 176.271 176.117 0.040 0.000 1.073 173 I CA 0.453 61.774 61.300 0.035 0.000 1.459 173 I CB -0.273 37.740 38.000 0.022 0.000 1.288 173 I HN 0.128 nan 8.210 nan 0.000 0.455 174 N N 2.188 120.914 118.700 0.044 0.000 2.399 174 N HA 0.080 4.819 4.740 -0.002 0.000 0.259 174 N C 0.999 176.539 175.510 0.049 0.000 1.160 174 N CA 0.055 53.132 53.050 0.044 0.000 0.946 174 N CB 1.306 39.820 38.487 0.046 0.000 1.156 174 N HN 0.080 nan 8.380 nan 0.000 0.489 175 I N 1.048 121.644 120.570 0.043 0.000 2.118 175 I HA -0.230 3.939 4.170 -0.002 0.000 0.241 175 I C 1.008 177.153 176.117 0.048 0.000 1.070 175 I CA 1.678 63.004 61.300 0.043 0.000 1.327 175 I CB -0.132 37.890 38.000 0.037 0.000 1.034 175 I HN 0.447 nan 8.210 nan 0.000 0.405 176 D N -0.380 120.047 120.400 0.046 0.000 2.337 176 D HA 0.266 4.904 4.640 -0.002 0.000 0.238 176 D C -2.571 173.756 176.300 0.044 0.000 1.331 176 D CA -1.536 52.493 54.000 0.048 0.000 0.967 176 D CB 1.175 42.002 40.800 0.044 0.000 1.382 176 D HN -0.117 nan 8.370 nan 0.000 0.549 177 P HA 0.133 nan 4.420 nan 0.000 0.268 177 P C -0.158 177.162 177.300 0.034 0.000 1.208 177 P CA -0.006 63.119 63.100 0.042 0.000 0.777 177 P CB 0.747 32.477 31.700 0.050 0.000 0.875 178 T N 1.278 115.849 114.554 0.027 0.000 2.913 178 T HA 0.299 4.648 4.350 -0.002 0.000 0.287 178 T C 1.527 176.237 174.700 0.018 0.000 1.008 178 T CA 0.150 62.263 62.100 0.021 0.000 1.067 178 T CB 1.016 69.894 68.868 0.017 0.000 0.996 178 T HN 0.377 nan 8.240 nan 0.000 0.513 179 A N 2.140 124.967 122.820 0.012 0.000 1.997 179 A HA -0.169 4.150 4.320 -0.002 0.000 0.221 179 A C 2.270 179.858 177.584 0.007 0.000 1.172 179 A CA 1.468 53.509 52.037 0.006 0.000 0.645 179 A CB -0.466 18.534 19.000 0.000 0.000 0.813 179 A HN 0.716 nan 8.150 nan 0.000 0.454 180 Q N -0.325 119.480 119.800 0.008 0.000 1.990 180 Q HA -0.164 4.175 4.340 -0.002 0.000 0.200 180 Q C 2.032 178.038 176.000 0.011 0.000 0.980 180 Q CA 1.925 57.732 55.803 0.008 0.000 0.832 180 Q CB -0.397 28.345 28.738 0.007 0.000 0.897 180 Q HN 0.851 nan 8.270 nan 0.000 0.427 181 E N 0.498 120.708 120.200 0.016 0.000 2.058 181 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 181 E C 2.055 178.670 176.600 0.026 0.000 0.997 181 E CA 0.921 57.334 56.400 0.020 0.000 0.801 181 E CB -0.239 29.475 29.700 0.024 0.000 0.746 181 E HN 0.087 nan 8.360 nan 0.000 0.450 182 L N 1.174 122.413 121.223 0.027 0.000 2.043 182 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 182 L C 2.232 179.117 176.870 0.025 0.000 1.075 182 L CA 2.091 56.950 54.840 0.032 0.000 0.752 182 L CB -0.683 41.392 42.059 0.027 0.000 0.891 182 L HN 0.091 nan 8.230 nan 0.000 0.432 183 A N -1.165 121.664 122.820 0.015 0.000 1.930 183 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 183 A C 2.120 179.712 177.584 0.013 0.000 1.175 183 A CA 1.499 53.541 52.037 0.009 0.000 0.627 183 A CB -0.497 18.505 19.000 0.003 0.000 0.815 183 A HN 0.595 nan 8.150 nan 0.000 0.443 184 E N -0.146 120.063 120.200 0.015 0.000 2.031 184 E HA -0.170 4.178 4.350 -0.002 0.000 0.193 184 E C 1.903 178.517 176.600 0.024 0.000 0.994 184 E CA 1.257 57.666 56.400 0.016 0.000 0.800 184 E CB -0.369 29.340 29.700 0.014 0.000 0.752 184 E HN 0.657 nan 8.360 nan 0.000 0.447 185 I N 1.376 121.965 120.570 0.032 0.000 2.185 185 I HA -0.348 3.820 4.170 -0.002 0.000 0.246 185 I C 2.568 178.716 176.117 0.052 0.000 1.088 185 I CA 1.241 62.569 61.300 0.047 0.000 1.347 185 I CB -0.318 37.719 38.000 0.061 0.000 1.041 185 I HN 0.113 nan 8.210 nan 0.000 0.415 186 A N 0.084 122.930 122.820 0.043 0.000 1.873 186 A HA -0.139 4.180 4.320 -0.002 0.000 0.215 186 A C 2.386 179.988 177.584 0.030 0.000 1.186 186 A CA 1.668 53.728 52.037 0.039 0.000 0.616 186 A CB -0.943 18.069 19.000 0.020 0.000 0.823 186 A HN 0.234 nan 8.150 nan 0.000 0.442 187 V N 1.124 121.050 119.914 0.020 0.000 2.407 187 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 187 V C 2.510 178.616 176.094 0.019 0.000 1.055 187 V CA 2.142 64.450 62.300 0.014 0.000 1.049 187 V CB -0.996 30.831 31.823 0.007 0.000 0.662 187 V HN 0.641 nan 8.190 nan 0.000 0.455 188 N N 0.290 119.005 118.700 0.024 0.000 2.058 188 N HA -0.159 4.580 4.740 -0.002 0.000 0.191 188 N C 1.937 177.470 175.510 0.038 0.000 1.037 188 N CA 2.180 55.245 53.050 0.025 0.000 0.848 188 N CB -0.386 38.116 38.487 0.026 0.000 1.021 188 N HN 0.452 nan 8.380 nan 0.000 0.422 189 T N 1.062 115.651 114.554 0.058 0.000 2.665 189 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 189 T C 1.840 176.589 174.700 0.082 0.000 1.035 189 T CA 1.824 63.977 62.100 0.087 0.000 1.151 189 T CB -0.611 68.325 68.868 0.113 0.000 0.862 189 T HN 0.438 nan 8.240 nan 0.000 0.438 190 A N 0.998 123.854 122.820 0.059 0.000 1.986 190 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 190 A C 2.182 179.788 177.584 0.036 0.000 1.171 190 A CA 2.131 54.196 52.037 0.047 0.000 0.640 190 A CB -0.542 18.473 19.000 0.025 0.000 0.811 190 A HN 0.479 nan 8.150 nan 0.000 0.451 191 E N -0.553 119.661 120.200 0.023 0.000 2.046 191 E HA -0.073 4.276 4.350 -0.002 0.000 0.190 191 E C 2.084 178.679 176.600 -0.009 0.000 0.982 191 E CA 1.810 58.211 56.400 0.001 0.000 0.800 191 E CB -0.591 29.105 29.700 -0.007 0.000 0.756 191 E HN 0.483 nan 8.360 nan 0.000 0.449 192 T N 0.398 114.959 114.554 0.011 0.000 2.708 192 T HA -0.151 4.198 4.350 -0.002 0.000 0.266 192 T C 1.812 176.539 174.700 0.045 0.000 1.037 192 T CA 1.605 63.707 62.100 0.003 0.000 1.146 192 T CB -0.590 68.321 68.868 0.072 0.000 0.865 192 T HN 0.339 nan 8.240 nan 0.000 0.435 193 A N 1.658 124.558 122.820 0.133 0.000 2.032 193 A HA -0.201 4.118 4.320 -0.002 0.000 0.221 193 A C 2.216 179.878 177.584 0.130 0.000 1.165 193 A CA 1.666 53.823 52.037 0.201 0.000 0.645 193 A CB -0.468 18.631 19.000 0.165 0.000 0.807 193 A HN 0.497 nan 8.150 nan 0.000 0.453 194 K N -0.622 119.800 120.400 0.038 0.000 2.103 194 K HA 0.066 4.385 4.320 -0.002 0.000 0.204 194 K C 1.690 178.250 176.600 -0.066 0.000 1.052 194 K CA 1.136 57.423 56.287 -0.000 0.000 0.945 194 K CB -0.282 32.208 32.500 -0.017 0.000 0.722 194 K HN 0.527 nan 8.250 nan 0.000 0.443 195 I N 0.394 120.854 120.570 -0.184 0.000 2.423 195 I HA -0.244 3.925 4.170 -0.002 0.000 0.254 195 I C 1.076 176.929 176.117 -0.439 0.000 1.151 195 I CA 1.459 62.532 61.300 -0.378 0.000 1.421 195 I CB -0.114 37.515 38.000 -0.619 0.000 1.079 195 I HN 0.070 nan 8.210 nan 0.000 0.431 196 F N 0.184 120.106 119.950 -0.047 0.000 2.660 196 F HA 0.107 4.632 4.527 -0.003 0.000 0.297 196 F C 0.688 176.467 175.800 -0.034 0.000 1.132 196 F CA -0.236 57.727 58.000 -0.061 0.000 1.372 196 F CB -0.155 38.819 39.000 -0.044 0.000 1.003 196 F HN -0.010 nan 8.300 nan 0.000 0.524 197 D N 1.051 121.500 120.400 0.081 0.000 3.012 197 D HA -0.224 4.415 4.640 -0.002 0.000 0.222 197 D C -0.026 176.321 176.300 0.079 0.000 1.167 197 D CA 0.599 54.635 54.000 0.059 0.000 0.854 197 D CB -1.058 39.772 40.800 0.050 0.000 1.107 197 D HN 0.269 nan 8.370 nan 0.000 0.421 198 I N 0.136 120.771 120.570 0.109 0.000 2.499 198 I HA 0.235 4.404 4.170 -0.002 0.000 0.296 198 I C 0.568 176.733 176.117 0.079 0.000 0.992 198 I CA -0.596 60.770 61.300 0.111 0.000 1.297 198 I CB 1.300 39.395 38.000 0.157 0.000 1.410 198 I HN -0.099 nan 8.210 nan 0.000 0.507 199 D N 7.469 127.910 120.400 0.069 0.000 2.493 199 D HA 0.324 4.963 4.640 -0.002 0.000 0.235 199 D C -2.417 173.909 176.300 0.044 0.000 1.117 199 D CA -2.007 52.020 54.000 0.045 0.000 0.930 199 D CB 0.639 41.459 40.800 0.034 0.000 1.010 199 D HN 0.062 nan 8.370 nan 0.000 0.514 200 P HA -0.053 nan 4.420 nan 0.000 0.263 200 P C -0.875 176.421 177.300 -0.008 0.000 1.162 200 P CA 0.481 63.596 63.100 0.026 0.000 0.758 200 P CB 0.348 32.062 31.700 0.024 0.000 0.773 201 K N 3.247 123.623 120.400 -0.041 0.000 2.803 201 K HA 0.287 4.605 4.320 -0.002 0.000 0.229 201 K C -0.790 175.713 176.600 -0.162 0.000 1.084 201 K CA -0.549 55.687 56.287 -0.085 0.000 1.063 201 K CB 0.659 33.112 32.500 -0.079 0.000 1.254 201 K HN 0.268 nan 8.250 nan 0.000 0.551 202 I N 1.972 122.463 120.570 -0.132 0.000 2.474 202 I HA 0.316 4.485 4.170 -0.002 0.000 0.287 202 I C 0.539 176.539 176.117 -0.194 0.000 1.048 202 I CA 0.067 61.271 61.300 -0.160 0.000 1.383 202 I CB 1.333 39.286 38.000 -0.078 0.000 1.412 202 I HN 0.517 nan 8.210 nan 0.000 0.531 206 S N -0.227 115.402 115.700 -0.119 0.000 2.672 206 S HA 0.636 5.105 4.470 -0.002 0.000 0.271 206 S C -0.522 174.023 174.600 -0.092 0.000 1.171 206 S CA -0.444 57.655 58.200 -0.169 0.000 0.817 206 S CB 1.289 64.299 63.200 -0.316 0.000 1.150 206 S HN 0.547 nan 8.310 nan 0.000 0.478 207 F N 1.040 120.989 119.950 -0.000 0.000 2.765 207 F HA 0.587 5.113 4.527 -0.001 0.000 0.302 207 F C 0.595 176.398 175.800 0.005 0.000 1.111 207 F CA -0.258 57.746 58.000 0.006 0.000 1.359 207 F CB -0.325 38.680 39.000 0.008 0.000 1.097 207 F HN 0.262 nan 8.300 nan 0.000 0.577 208 S N -0.170 115.384 115.700 -0.243 0.000 2.566 208 S HA 0.709 5.178 4.470 -0.002 0.000 0.298 208 S C -0.622 173.913 174.600 -0.108 0.000 1.083 208 S CA -0.339 57.770 58.200 -0.152 0.000 0.978 208 S CB 1.640 64.656 63.200 -0.306 0.000 1.073 208 S HN 0.132 nan 8.310 nan 0.000 0.491 209 T N 5.022 119.545 114.554 -0.053 0.000 2.864 209 T HA 0.430 4.778 4.350 -0.002 0.000 0.299 209 T C -1.054 173.619 174.700 -0.045 0.000 1.011 209 T CA -0.754 61.317 62.100 -0.049 0.000 0.975 209 T CB 0.969 69.823 68.868 -0.024 0.000 0.962 209 T HN 0.754 nan 8.240 nan 0.000 0.448 210 K N 2.277 122.643 120.400 -0.056 0.000 3.278 210 K HA -0.261 4.058 4.320 -0.002 0.000 0.270 210 K C 1.034 177.612 176.600 -0.037 0.000 0.955 210 K CA 0.909 57.169 56.287 -0.045 0.000 0.723 210 K CB -2.002 30.477 32.500 -0.035 0.000 1.382 210 K HN 1.379 nan 8.250 nan 0.000 0.461 211 G N -0.455 108.318 108.800 -0.045 0.000 2.176 211 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.253 211 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.253 211 G C 0.837 175.730 174.900 -0.011 0.000 0.979 211 G CA 1.176 46.258 45.100 -0.030 0.000 0.641 211 G HN 0.868 nan 8.290 nan 0.000 0.530 212 S N -0.413 115.283 115.700 -0.007 0.000 2.447 212 S HA 0.429 4.898 4.470 -0.002 0.000 0.233 212 S C 1.302 175.934 174.600 0.052 0.000 1.006 212 S CA 1.446 59.658 58.200 0.020 0.000 0.957 212 S CB 0.196 63.411 63.200 0.025 0.000 0.773 212 S HN 1.849 nan 8.310 nan 0.000 0.507 213 G N -0.051 108.780 108.800 0.052 0.000 2.519 213 G HA2 0.660 4.619 3.960 -0.002 0.000 0.307 213 G HA3 0.660 4.619 3.960 -0.002 0.000 0.307 213 G C -1.596 173.355 174.900 0.084 0.000 1.266 213 G CA -1.031 44.154 45.100 0.141 0.000 0.970 213 G HN 0.255 nan 8.290 nan 0.000 0.481 214 K N -0.035 120.449 120.400 0.141 0.000 2.507 214 K HA 0.731 5.049 4.320 -0.002 0.000 0.252 214 K C -0.702 175.977 176.600 0.132 0.000 0.943 214 K CA -0.458 55.881 56.287 0.087 0.000 0.808 214 K CB 2.343 34.878 32.500 0.057 0.000 1.142 214 K HN 0.913 nan 8.250 nan 0.000 0.426 215 A N 3.211 126.092 122.820 0.102 0.000 2.549 215 A HA 0.395 4.714 4.320 -0.002 0.000 0.291 215 A C -2.700 174.928 177.584 0.075 0.000 1.034 215 A CA -1.024 51.090 52.037 0.127 0.000 0.655 215 A CB 0.658 19.822 19.000 0.274 0.000 1.299 215 A HN 0.405 nan 8.150 nan 0.000 0.427 216 P HA -0.209 nan 4.420 nan 0.000 0.215 216 P C 1.351 178.673 177.300 0.037 0.000 1.153 216 P CA 2.032 65.159 63.100 0.044 0.000 0.853 216 P CB 0.139 31.867 31.700 0.046 0.000 0.788 217 Q N -0.584 119.258 119.800 0.070 0.000 2.226 217 Q HA -0.075 4.264 4.340 -0.002 0.000 0.204 217 Q C 2.056 178.029 176.000 -0.045 0.000 0.975 217 Q CA 1.307 57.140 55.803 0.050 0.000 0.866 217 Q CB -1.732 27.088 28.738 0.137 0.000 0.915 217 Q HN 0.168 nan 8.270 nan 0.000 0.440 218 V N 2.615 122.468 119.914 -0.103 0.000 2.358 218 V HA -0.215 3.903 4.120 -0.002 0.000 0.246 218 V C 1.790 177.814 176.094 -0.117 0.000 1.047 218 V CA 2.115 64.282 62.300 -0.223 0.000 1.035 218 V CB -0.542 31.137 31.823 -0.241 0.000 0.658 218 V HN 0.254 nan 8.190 nan 0.000 0.452 219 D N -0.059 120.305 120.400 -0.058 0.000 2.144 219 D HA -0.203 4.435 4.640 -0.002 0.000 0.199 219 D C 2.128 178.407 176.300 -0.034 0.000 0.984 219 D CA 1.318 55.295 54.000 -0.038 0.000 0.834 219 D CB -0.237 40.553 40.800 -0.015 0.000 0.955 219 D HN 0.407 nan 8.370 nan 0.000 0.465 220 K N 0.820 121.205 120.400 -0.026 0.000 2.152 220 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 220 K C 1.874 178.458 176.600 -0.026 0.000 1.048 220 K CA 0.740 57.018 56.287 -0.016 0.000 0.933 220 K CB 0.179 32.678 32.500 -0.001 0.000 0.721 220 K HN -0.035 nan 8.250 nan 0.000 0.447 221 V N 0.757 120.641 119.914 -0.049 0.000 2.446 221 V HA -0.105 4.014 4.120 -0.002 0.000 0.244 221 V C 2.497 178.558 176.094 -0.056 0.000 1.039 221 V CA 1.300 63.566 62.300 -0.058 0.000 1.045 221 V CB -0.453 31.313 31.823 -0.095 0.000 0.681 221 V HN 0.337 nan 8.190 nan 0.000 0.459 222 R N 0.011 120.473 120.500 -0.063 0.000 2.073 222 R HA -0.209 4.130 4.340 -0.002 0.000 0.234 222 R C 2.333 178.611 176.300 -0.038 0.000 1.134 222 R CA 2.079 58.147 56.100 -0.054 0.000 0.952 222 R CB -0.186 30.081 30.300 -0.055 0.000 0.850 222 R HN 0.603 nan 8.270 nan 0.000 0.433 223 E N -0.291 119.891 120.200 -0.031 0.000 2.033 223 E HA -0.228 4.121 4.350 -0.002 0.000 0.199 223 E C 1.898 178.487 176.600 -0.018 0.000 1.011 223 E CA 1.672 58.060 56.400 -0.021 0.000 0.815 223 E CB -0.180 29.511 29.700 -0.015 0.000 0.755 223 E HN 0.427 nan 8.360 nan 0.000 0.451 224 A N 0.321 123.130 122.820 -0.017 0.000 1.869 224 A HA -0.315 4.004 4.320 -0.002 0.000 0.218 224 A C 2.414 179.988 177.584 -0.017 0.000 1.203 224 A CA 2.733 54.763 52.037 -0.013 0.000 0.638 224 A CB -1.470 17.524 19.000 -0.010 0.000 0.831 224 A HN 0.374 nan 8.150 nan 0.000 0.450 225 T N -0.541 113.997 114.554 -0.027 0.000 2.649 225 T HA -0.238 4.111 4.350 -0.002 0.000 0.268 225 T C 1.847 176.532 174.700 -0.026 0.000 1.036 225 T CA 2.028 64.109 62.100 -0.031 0.000 1.157 225 T CB -0.361 68.483 68.868 -0.041 0.000 0.861 225 T HN 0.580 nan 8.240 nan 0.000 0.445 226 E N 0.736 120.922 120.200 -0.024 0.000 2.017 226 E HA -0.036 4.312 4.350 -0.002 0.000 0.193 226 E C 2.135 178.726 176.600 -0.015 0.000 0.997 226 E CA 0.971 57.359 56.400 -0.020 0.000 0.804 226 E CB -0.512 29.177 29.700 -0.018 0.000 0.757 226 E HN 0.534 nan 8.360 nan 0.000 0.448 227 I N 0.322 120.884 120.570 -0.013 0.000 2.315 227 I HA -0.322 3.846 4.170 -0.002 0.000 0.251 227 I C 2.226 178.338 176.117 -0.008 0.000 1.125 227 I CA 1.032 62.327 61.300 -0.009 0.000 1.392 227 I CB -0.440 37.557 38.000 -0.006 0.000 1.065 227 I HN 0.109 nan 8.210 nan 0.000 0.424 228 A N 0.776 123.590 122.820 -0.010 0.000 1.855 228 A HA -0.170 4.149 4.320 -0.002 0.000 0.215 228 A C 2.390 179.967 177.584 -0.012 0.000 1.191 228 A CA 2.267 54.298 52.037 -0.010 0.000 0.613 228 A CB -1.141 17.851 19.000 -0.013 0.000 0.829 228 A HN 0.354 nan 8.150 nan 0.000 0.442 229 T N 0.027 114.572 114.554 -0.016 0.000 2.822 229 T HA -0.075 4.274 4.350 -0.002 0.000 0.270 229 T C 1.798 176.490 174.700 -0.013 0.000 1.064 229 T CA 1.419 63.509 62.100 -0.016 0.000 1.131 229 T CB -0.522 68.335 68.868 -0.019 0.000 0.858 229 T HN 0.598 nan 8.240 nan 0.000 0.483 230 G N 1.324 110.117 108.800 -0.011 0.000 2.454 230 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.214 230 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.214 230 G C 1.436 176.331 174.900 -0.008 0.000 1.217 230 G CA 0.262 45.357 45.100 -0.010 0.000 0.799 230 G HN 0.435 nan 8.290 nan 0.000 0.538 231 L N -0.066 121.153 121.223 -0.007 0.000 2.103 231 L HA -0.125 4.214 4.340 -0.002 0.000 0.215 231 L C 1.094 177.960 176.870 -0.006 0.000 1.080 231 L CA 1.363 56.200 54.840 -0.006 0.000 0.764 231 L CB -0.163 41.894 42.059 -0.004 0.000 0.890 231 L HN 0.398 nan 8.230 nan 0.000 0.435 232 N N -2.087 116.609 118.700 -0.007 0.000 2.747 232 N HA 0.137 4.876 4.740 -0.002 0.000 0.262 232 N C -2.307 173.197 175.510 -0.010 0.000 1.261 232 N CA -0.907 52.139 53.050 -0.008 0.000 0.809 232 N CB 1.439 39.922 38.487 -0.006 0.000 1.450 232 N HN -0.288 nan 8.380 nan 0.000 0.560 233 P HA -0.051 nan 4.420 nan 0.000 0.222 233 P C 0.229 177.522 177.300 -0.013 0.000 1.147 233 P CA 0.782 63.874 63.100 -0.012 0.000 0.790 233 P CB 0.267 31.960 31.700 -0.011 0.000 0.780 234 D N -1.147 119.246 120.400 -0.011 0.000 2.355 234 D HA 0.040 4.678 4.640 -0.002 0.000 0.218 234 D C 0.778 177.071 176.300 -0.012 0.000 1.004 234 D CA 0.374 54.367 54.000 -0.011 0.000 0.880 234 D CB 0.044 40.839 40.800 -0.009 0.000 0.911 234 D HN 0.222 nan 8.370 nan 0.000 0.528 235 L N 0.784 122.000 121.223 -0.013 0.000 2.417 235 L HA 0.256 4.595 4.340 -0.002 0.000 0.268 235 L C 0.706 177.563 176.870 -0.021 0.000 1.158 235 L CA -0.614 54.218 54.840 -0.014 0.000 0.819 235 L CB 0.884 42.935 42.059 -0.013 0.000 1.112 235 L HN -0.154 nan 8.230 nan 0.000 0.458 236 A N 4.863 127.668 122.820 -0.026 0.000 2.798 236 A HA 0.430 4.748 4.320 -0.002 0.000 0.316 236 A C -0.425 177.129 177.584 -0.050 0.000 1.506 236 A CA -0.244 51.772 52.037 -0.036 0.000 1.162 236 A CB -0.335 18.643 19.000 -0.036 0.000 1.138 236 A HN 0.414 nan 8.150 nan 0.000 0.532 237 L N 1.936 123.130 121.223 -0.047 0.000 2.329 237 L HA 0.609 4.948 4.340 -0.002 0.000 0.279 237 L C -1.095 175.739 176.870 -0.060 0.000 1.014 237 L CA -0.049 54.757 54.840 -0.056 0.000 0.814 237 L CB 1.803 43.837 42.059 -0.041 0.000 1.257 237 L HN 0.576 nan 8.230 nan 0.000 0.424 238 D N 1.729 122.084 120.400 -0.075 0.000 2.896 238 D HA 0.541 5.179 4.640 -0.002 0.000 0.241 238 D C -0.434 175.821 176.300 -0.076 0.000 1.188 238 D CA -0.150 53.807 54.000 -0.071 0.000 0.879 238 D CB 2.780 43.534 40.800 -0.076 0.000 1.553 238 D HN 0.657 nan 8.370 nan 0.000 0.515 239 G N 1.445 110.205 108.800 -0.065 0.000 2.371 239 G HA2 0.484 4.443 3.960 -0.002 0.000 0.326 239 G HA3 0.484 4.443 3.960 -0.002 0.000 0.326 239 G C -0.199 174.656 174.900 -0.075 0.000 1.127 239 G CA -0.335 44.724 45.100 -0.068 0.000 0.885 239 G HN 0.589 nan 8.290 nan 0.000 0.477 240 E N 0.571 120.717 120.200 -0.089 0.000 2.484 240 E HA -0.164 4.185 4.350 -0.002 0.000 0.181 240 E C -1.237 175.303 176.600 -0.099 0.000 1.458 240 E CA 0.058 56.392 56.400 -0.109 0.000 0.667 240 E CB -1.005 28.630 29.700 -0.109 0.000 1.125 240 E HN 0.436 nan 8.360 nan 0.000 0.384 241 L N 2.857 124.022 121.223 -0.097 0.000 2.362 241 L HA 0.399 4.737 4.340 -0.002 0.000 0.275 241 L C 0.699 177.531 176.870 -0.064 0.000 0.998 241 L CA -0.807 53.985 54.840 -0.079 0.000 0.820 241 L CB 1.825 43.831 42.059 -0.089 0.000 1.270 241 L HN 0.316 nan 8.230 nan 0.000 0.415 242 Q N 0.831 120.612 119.800 -0.031 0.000 2.368 242 Q HA 0.083 4.421 4.340 -0.002 0.000 0.237 242 Q C 0.556 176.579 176.000 0.039 0.000 0.987 242 Q CA -0.188 55.627 55.803 0.019 0.000 0.896 242 Q CB 1.267 30.034 28.738 0.048 0.000 1.241 242 Q HN 0.508 nan 8.270 nan 0.000 0.485 243 F N 2.424 122.347 119.950 -0.045 0.000 2.065 243 F HA -0.310 4.217 4.527 -0.001 0.000 0.298 243 F C 1.763 177.600 175.800 0.061 0.000 1.112 243 F CA 2.518 60.495 58.000 -0.038 0.000 1.212 243 F CB -0.174 38.746 39.000 -0.133 0.000 0.975 243 F HN 0.780 nan 8.300 nan 0.000 0.476 244 D N 0.421 120.876 120.400 0.091 0.000 2.123 244 D HA -0.227 4.412 4.640 -0.002 0.000 0.196 244 D C 2.064 178.361 176.300 -0.005 0.000 0.992 244 D CA 1.513 55.555 54.000 0.070 0.000 0.833 244 D CB -1.395 39.478 40.800 0.121 0.000 0.954 244 D HN 0.336 nan 8.370 nan 0.000 0.455 245 A N 0.501 123.311 122.820 -0.017 0.000 2.070 245 A HA 0.219 4.538 4.320 -0.002 0.000 0.220 245 A C 2.338 179.875 177.584 -0.078 0.000 1.159 245 A CA 1.945 53.959 52.037 -0.038 0.000 0.656 245 A CB -0.643 18.338 19.000 -0.031 0.000 0.800 245 A HN 0.406 nan 8.150 nan 0.000 0.453 246 A N -2.193 120.554 122.820 -0.121 0.000 2.030 246 A HA 0.288 4.607 4.320 -0.002 0.000 0.215 246 A C 1.807 179.320 177.584 -0.117 0.000 1.164 246 A CA 1.103 53.055 52.037 -0.143 0.000 0.697 246 A CB -0.348 18.567 19.000 -0.143 0.000 0.827 246 A HN 0.586 nan 8.150 nan 0.000 0.457 247 F N -0.170 119.563 119.950 -0.363 0.000 2.505 247 F HA 0.277 4.803 4.527 -0.000 0.000 0.289 247 F C 0.641 176.371 175.800 -0.117 0.000 1.101 247 F CA 0.707 58.531 58.000 -0.294 0.000 1.446 247 F CB 0.668 39.289 39.000 -0.632 0.000 1.123 247 F HN 0.031 nan 8.300 nan 0.000 0.564 248 V N 0.190 120.052 119.914 -0.086 0.000 2.417 248 V HA 0.451 4.570 4.120 -0.002 0.000 0.291 248 V C -2.061 173.983 176.094 -0.084 0.000 1.024 248 V CA -1.997 60.235 62.300 -0.113 0.000 0.861 248 V CB 1.718 33.571 31.823 0.051 0.000 0.985 248 V HN -0.075 nan 8.190 nan 0.000 0.436 249 P HA -0.125 nan 4.420 nan 0.000 0.215 249 P C 1.408 178.687 177.300 -0.035 0.000 1.153 249 P CA 1.694 64.754 63.100 -0.066 0.000 0.853 249 P CB 0.259 31.919 31.700 -0.066 0.000 0.788 250 E N -0.537 119.651 120.200 -0.020 0.000 2.038 250 E HA -0.193 4.155 4.350 -0.002 0.000 0.195 250 E C 2.006 178.606 176.600 -0.000 0.000 1.000 250 E CA 2.226 58.624 56.400 -0.004 0.000 0.803 250 E CB -1.937 27.769 29.700 0.010 0.000 0.750 250 E HN 0.383 nan 8.360 nan 0.000 0.448 251 T N -0.449 114.108 114.554 0.005 0.000 2.857 251 T HA 0.116 4.464 4.350 -0.002 0.000 0.266 251 T C 2.188 176.885 174.700 -0.006 0.000 1.048 251 T CA 1.448 63.553 62.100 0.008 0.000 1.139 251 T CB -0.241 68.642 68.868 0.025 0.000 0.874 251 T HN 0.190 nan 8.240 nan 0.000 0.455 252 A N 2.363 125.171 122.820 -0.020 0.000 1.873 252 A HA 0.175 4.494 4.320 -0.002 0.000 0.218 252 A C 2.939 180.508 177.584 -0.024 0.000 1.193 252 A CA 2.545 54.564 52.037 -0.030 0.000 0.629 252 A CB -1.679 17.293 19.000 -0.047 0.000 0.826 252 A HN 0.919 nan 8.150 nan 0.000 0.447 253 A N -0.257 122.550 122.820 -0.022 0.000 1.929 253 A HA -0.230 4.089 4.320 -0.002 0.000 0.221 253 A C 2.162 179.739 177.584 -0.012 0.000 1.211 253 A CA 2.017 54.044 52.037 -0.017 0.000 0.657 253 A CB -0.671 18.321 19.000 -0.013 0.000 0.827 253 A HN 0.557 nan 8.150 nan 0.000 0.462 254 I N -1.304 119.261 120.570 -0.007 0.000 2.244 254 I HA -0.178 3.990 4.170 -0.002 0.000 0.231 254 I C 2.448 178.562 176.117 -0.005 0.000 1.065 254 I CA 1.445 62.743 61.300 -0.003 0.000 1.358 254 I CB -0.477 37.525 38.000 0.003 0.000 1.130 254 I HN 0.257 nan 8.210 nan 0.000 0.411 255 K N 0.827 121.225 120.400 -0.004 0.000 2.152 255 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 255 K C 0.547 177.138 176.600 -0.015 0.000 1.048 255 K CA 1.350 57.634 56.287 -0.006 0.000 0.933 255 K CB -0.074 32.425 32.500 -0.002 0.000 0.721 255 K HN 0.373 nan 8.250 nan 0.000 0.447 256 A N 1.407 124.215 122.820 -0.021 0.000 3.409 256 A HA 0.313 4.631 4.320 -0.002 0.000 0.282 256 A C -2.757 174.810 177.584 -0.029 0.000 1.064 256 A CA -1.229 50.792 52.037 -0.028 0.000 0.889 256 A CB 0.396 19.373 19.000 -0.037 0.000 1.251 256 A HN -0.090 nan 8.150 nan 0.000 0.538 257 P HA 0.225 nan 4.420 nan 0.000 0.272 257 P C -0.240 177.045 177.300 -0.025 0.000 1.254 257 P CA 0.395 63.482 63.100 -0.022 0.000 0.795 257 P CB 0.332 32.022 31.700 -0.017 0.000 1.022 258 D N -2.803 117.583 120.400 -0.024 0.000 2.811 258 D HA -0.158 4.481 4.640 -0.002 0.000 0.231 258 D C -0.287 175.996 176.300 -0.029 0.000 1.157 258 D CA 1.108 55.094 54.000 -0.024 0.000 0.716 258 D CB -1.567 39.220 40.800 -0.021 0.000 1.077 258 D HN 0.275 nan 8.370 nan 0.000 0.428 259 S N -1.078 114.601 115.700 -0.035 0.000 2.451 259 S HA 0.594 5.062 4.470 -0.002 0.000 0.301 259 S C 1.089 175.662 174.600 -0.045 0.000 1.116 259 S CA 0.111 58.286 58.200 -0.042 0.000 1.093 259 S CB 1.787 64.957 63.200 -0.050 0.000 1.017 259 S HN 0.229 nan 8.310 nan 0.000 0.482 260 A N 4.160 126.953 122.820 -0.045 0.000 2.168 260 A HA 0.146 4.464 4.320 -0.002 0.000 0.215 260 A C 1.310 178.860 177.584 -0.057 0.000 1.152 260 A CA 1.064 53.074 52.037 -0.045 0.000 0.716 260 A CB -0.171 18.805 19.000 -0.040 0.000 0.794 260 A HN 0.723 nan 8.150 nan 0.000 0.465 261 V N -1.372 118.499 119.914 -0.072 0.000 3.058 261 V HA 0.290 4.409 4.120 -0.002 0.000 0.233 261 V C 1.461 177.490 176.094 -0.109 0.000 1.255 261 V CA 0.201 62.443 62.300 -0.097 0.000 1.267 261 V CB -0.889 30.863 31.823 -0.118 0.000 1.049 261 V HN 0.501 nan 8.190 nan 0.000 0.486 262 A N 0.809 123.571 122.820 -0.097 0.000 2.609 262 A HA 0.331 4.649 4.320 -0.002 0.000 0.232 262 A C 1.712 179.240 177.584 -0.093 0.000 1.041 262 A CA 1.212 53.192 52.037 -0.094 0.000 0.753 262 A CB -0.868 18.090 19.000 -0.071 0.000 0.966 262 A HN 1.749 nan 8.150 nan 0.000 0.510 263 G N 0.744 109.482 108.800 -0.105 0.000 2.212 263 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.266 263 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.266 263 G C 0.377 175.190 174.900 -0.145 0.000 0.978 263 G CA 1.155 46.185 45.100 -0.117 0.000 0.632 263 G HN 2.039 nan 8.290 nan 0.000 0.537 264 Q N -1.347 118.374 119.800 -0.131 0.000 1.986 264 Q HA 0.714 5.053 4.340 -0.002 0.000 0.225 264 Q C 0.496 176.435 176.000 -0.101 0.000 0.836 264 Q CA 0.341 56.079 55.803 -0.108 0.000 1.008 264 Q CB 0.191 28.886 28.738 -0.071 0.000 1.253 264 Q HN 1.329 nan 8.270 nan 0.000 0.415 265 A N 1.938 124.649 122.820 -0.182 0.000 2.386 265 A HA 0.311 4.630 4.320 -0.002 0.000 0.246 265 A C 0.523 177.934 177.584 -0.288 0.000 1.089 265 A CA 0.409 52.236 52.037 -0.350 0.000 0.790 265 A CB 0.046 18.633 19.000 -0.688 0.000 1.042 265 A HN 0.734 nan 8.150 nan 0.000 0.497 266 N N -1.714 116.804 118.700 -0.304 0.000 2.011 266 N HA 0.063 4.802 4.740 -0.002 0.000 0.228 266 N C -0.792 174.814 175.510 0.160 0.000 1.378 266 N CA -0.052 53.105 53.050 0.179 0.000 0.852 266 N CB 0.943 39.636 38.487 0.344 0.000 1.111 266 N HN 0.383 nan 8.380 nan 0.000 0.497 267 T N 1.287 115.677 114.554 -0.273 0.000 2.847 267 T HA 0.428 4.777 4.350 -0.002 0.000 0.291 267 T C -1.539 172.985 174.700 -0.294 0.000 0.998 267 T CA -0.332 61.748 62.100 -0.033 0.000 0.967 267 T CB 0.768 69.645 68.868 0.015 0.000 0.954 267 T HN 0.063 nan 8.240 nan 0.000 0.441 268 F N 1.959 122.015 119.950 0.178 0.000 2.427 268 F HA 0.532 5.059 4.527 0.000 0.000 0.348 268 F C 0.030 175.826 175.800 -0.008 0.000 1.125 268 F CA -1.197 56.784 58.000 -0.031 0.000 0.989 268 F CB 1.303 40.162 39.000 -0.235 0.000 1.165 268 F HN 0.180 nan 8.300 nan 0.000 0.442 269 V N 4.840 124.786 119.914 0.054 0.000 2.350 269 V HA 0.297 4.416 4.120 -0.002 0.000 0.276 269 V C -0.225 175.859 176.094 -0.016 0.000 1.028 269 V CA -0.703 61.656 62.300 0.098 0.000 0.860 269 V CB 0.536 32.395 31.823 0.060 0.000 0.990 269 V HN 0.435 nan 8.190 nan 0.000 0.453 270 F N 6.538 126.506 119.950 0.030 0.000 2.375 270 F HA 0.382 4.908 4.527 -0.002 0.000 0.333 270 F C -1.024 174.790 175.800 0.022 0.000 1.104 270 F CA -1.965 56.042 58.000 0.010 0.000 1.149 270 F CB 0.790 39.786 39.000 -0.007 0.000 1.190 270 F HN 0.360 nan 8.300 nan 0.000 0.533 271 P HA -0.116 nan 4.420 nan 0.000 0.215 271 P C -0.557 176.814 177.300 0.118 0.000 1.157 271 P CA 1.568 64.729 63.100 0.101 0.000 0.868 271 P CB 0.105 31.856 31.700 0.085 0.000 0.788 272 D N -3.462 117.028 120.400 0.149 0.000 2.615 272 D HA 0.039 4.677 4.640 -0.002 0.000 0.267 272 D C 0.537 176.902 176.300 0.108 0.000 1.236 272 D CA -0.661 53.407 54.000 0.113 0.000 0.839 272 D CB 0.805 41.659 40.800 0.090 0.000 1.380 272 D HN -0.217 nan 8.370 nan 0.000 0.433 273 L N 0.865 122.134 121.223 0.076 0.000 2.079 273 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 273 L C 2.524 179.415 176.870 0.035 0.000 1.081 273 L CA 2.052 56.925 54.840 0.056 0.000 0.752 273 L CB -0.737 41.354 42.059 0.053 0.000 0.896 273 L HN 0.481 nan 8.230 nan 0.000 0.433 274 Q N -0.980 118.846 119.800 0.042 0.000 2.030 274 Q HA -0.213 4.125 4.340 -0.002 0.000 0.204 274 Q C 2.252 178.261 176.000 0.015 0.000 0.986 274 Q CA 2.403 58.222 55.803 0.026 0.000 0.843 274 Q CB -0.234 28.525 28.738 0.035 0.000 0.904 274 Q HN 0.762 nan 8.270 nan 0.000 0.420 275 S N -0.259 115.481 115.700 0.065 0.000 2.383 275 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 275 S C 2.009 176.569 174.600 -0.066 0.000 1.026 275 S CA 0.980 59.246 58.200 0.111 0.000 0.981 275 S CB -0.698 62.659 63.200 0.263 0.000 0.818 275 S HN 0.485 nan 8.310 nan 0.000 0.472 276 G N 2.483 111.162 108.800 -0.202 0.000 2.404 276 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.215 276 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.215 276 G C 1.469 176.118 174.900 -0.418 0.000 1.174 276 G CA 0.759 45.390 45.100 -0.783 0.000 0.780 276 G HN 0.561 nan 8.290 nan 0.000 0.537 277 N N 0.534 119.167 118.700 -0.111 0.000 2.106 277 N HA -0.051 4.688 4.740 -0.002 0.000 0.188 277 N C 2.351 177.792 175.510 -0.116 0.000 1.029 277 N CA 0.965 54.044 53.050 0.048 0.000 0.848 277 N CB -0.117 38.412 38.487 0.070 0.000 1.007 277 N HN 0.348 nan 8.380 nan 0.000 0.423 278 I N 0.817 121.298 120.570 -0.148 0.000 2.179 278 I HA -0.165 4.004 4.170 -0.002 0.000 0.242 278 I C 2.561 178.524 176.117 -0.255 0.000 1.088 278 I CA 1.237 62.427 61.300 -0.184 0.000 1.357 278 I CB -0.672 37.261 38.000 -0.112 0.000 1.051 278 I HN 0.200 nan 8.210 nan 0.000 0.409 279 G N 0.771 109.417 108.800 -0.258 0.000 2.476 279 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.218 279 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.218 279 G C 1.602 176.372 174.900 -0.218 0.000 1.164 279 G CA 1.366 46.313 45.100 -0.255 0.000 0.768 279 G HN 0.571 nan 8.290 nan 0.000 0.560 280 Y N 0.958 121.090 120.300 -0.281 0.000 2.314 280 Y HA 0.181 4.730 4.550 -0.002 0.000 0.293 280 Y C 2.514 178.274 175.900 -0.233 0.000 1.129 280 Y CA 1.483 59.519 58.100 -0.107 0.000 1.201 280 Y CB -0.211 38.109 38.460 -0.233 0.000 0.999 280 Y HN 0.117 nan 8.280 nan 0.000 0.541 281 K N 0.687 120.412 120.400 -1.125 0.000 2.148 281 K HA -0.057 4.261 4.320 -0.002 0.000 0.204 281 K C 2.012 178.355 176.600 -0.429 0.000 1.050 281 K CA 1.674 57.408 56.287 -0.921 0.000 0.942 281 K CB -0.170 31.878 32.500 -0.753 0.000 0.724 281 K HN 0.426 nan 8.250 nan 0.000 0.446 282 I N 0.912 121.290 120.570 -0.320 0.000 2.163 282 I HA -0.233 3.935 4.170 -0.002 0.000 0.240 282 I C 2.499 178.521 176.117 -0.160 0.000 1.081 282 I CA 0.971 62.148 61.300 -0.205 0.000 1.353 282 I CB -0.412 37.474 38.000 -0.190 0.000 1.054 282 I HN 0.115 nan 8.210 nan 0.000 0.407 283 A N 0.122 122.842 122.820 -0.167 0.000 1.978 283 A HA -0.291 4.028 4.320 -0.002 0.000 0.220 283 A C 2.295 179.879 177.584 -0.001 0.000 1.170 283 A CA 1.970 53.930 52.037 -0.128 0.000 0.636 283 A CB -0.679 18.208 19.000 -0.189 0.000 0.810 283 A HN 0.567 nan 8.150 nan 0.000 0.448 284 Q N -1.153 118.602 119.800 -0.075 0.000 1.994 284 Q HA -0.183 4.156 4.340 -0.002 0.000 0.198 284 Q C 2.264 178.262 176.000 -0.003 0.000 0.976 284 Q CA 1.394 57.191 55.803 -0.011 0.000 0.828 284 Q CB -0.085 28.585 28.738 -0.114 0.000 0.894 284 Q HN 0.436 nan 8.270 nan 0.000 0.432 285 R N 0.221 120.677 120.500 -0.073 0.000 2.062 285 R HA 0.051 4.389 4.340 -0.002 0.000 0.229 285 R C 2.211 178.494 176.300 -0.028 0.000 1.128 285 R CA 1.250 57.317 56.100 -0.055 0.000 0.960 285 R CB -0.454 29.792 30.300 -0.090 0.000 0.855 285 R HN 0.339 nan 8.270 nan 0.000 0.432 286 L N -1.170 120.033 121.223 -0.032 0.000 2.202 286 L HA 0.235 4.573 4.340 -0.002 0.000 0.205 286 L C 1.474 178.363 176.870 0.032 0.000 1.083 286 L CA 0.536 55.368 54.840 -0.013 0.000 0.790 286 L CB -0.650 41.387 42.059 -0.036 0.000 0.942 286 L HN 0.194 nan 8.230 nan 0.000 0.452 290 D N 1.986 122.466 120.400 0.133 0.000 2.304 290 D HA 0.552 5.191 4.640 -0.002 0.000 0.250 290 D C -0.541 175.837 176.300 0.130 0.000 1.107 290 D CA 0.005 54.064 54.000 0.099 0.000 0.885 290 D CB 1.920 42.761 40.800 0.069 0.000 1.192 290 D HN 0.620 nan 8.370 nan 0.000 0.436 291 A N 3.459 126.361 122.820 0.136 0.000 2.293 291 A HA 0.323 4.641 4.320 -0.002 0.000 0.312 291 A C -0.160 177.572 177.584 0.247 0.000 1.309 291 A CA -0.729 51.412 52.037 0.174 0.000 0.839 291 A CB 0.299 19.400 19.000 0.168 0.000 1.155 291 A HN 0.386 nan 8.150 nan 0.000 0.501 292 I N 3.249 123.932 120.570 0.189 0.000 2.483 292 I HA 0.118 4.286 4.170 -0.002 0.000 0.291 292 I C 1.497 177.694 176.117 0.132 0.000 1.112 292 I CA 0.264 61.651 61.300 0.146 0.000 1.350 292 I CB -0.778 37.255 38.000 0.055 0.000 1.419 292 I HN 0.809 nan 8.210 nan 0.000 0.523 293 G N 9.490 118.387 108.800 0.162 0.000 4.099 293 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.309 293 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.309 293 G C -2.431 172.196 174.900 -0.456 0.000 1.297 293 G CA -0.628 44.507 45.100 0.059 0.000 0.878 293 G HN 0.466 nan 8.290 nan 0.000 0.607 294 P HA 0.123 nan 4.420 nan 0.000 0.261 294 P C -0.129 176.940 177.300 -0.385 0.000 1.183 294 P CA 0.494 63.112 63.100 -0.804 0.000 0.761 294 P CB 0.337 31.798 31.700 -0.398 0.000 0.785 295 I N 4.376 124.737 120.570 -0.350 0.000 2.355 295 I HA 0.230 4.399 4.170 -0.002 0.000 0.288 295 I C 0.308 176.362 176.117 -0.105 0.000 0.999 295 I CA -0.753 60.469 61.300 -0.130 0.000 1.163 295 I CB 0.982 38.977 38.000 -0.008 0.000 1.316 295 I HN 0.109 nan 8.210 nan 0.000 0.454 296 L N 7.208 128.388 121.223 -0.072 0.000 2.367 296 L HA 0.258 4.596 4.340 -0.002 0.000 0.275 296 L C 0.041 176.894 176.870 -0.029 0.000 1.129 296 L CA -0.095 54.715 54.840 -0.050 0.000 0.839 296 L CB 0.766 42.798 42.059 -0.044 0.000 1.133 296 L HN 0.635 nan 8.230 nan 0.000 0.453 297 Q N 2.062 121.852 119.800 -0.017 0.000 2.394 297 Q HA 0.673 5.012 4.340 -0.002 0.000 0.273 297 Q C 0.012 176.009 176.000 -0.006 0.000 1.089 297 Q CA -0.628 55.170 55.803 -0.008 0.000 0.812 297 Q CB 2.209 30.953 28.738 0.010 0.000 1.353 297 Q HN 0.738 nan 8.270 nan 0.000 0.438 298 G N 1.589 110.383 108.800 -0.010 0.000 2.356 298 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.233 298 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.233 298 G C -0.776 174.116 174.900 -0.013 0.000 1.105 298 G CA -0.277 44.819 45.100 -0.008 0.000 0.861 298 G HN 0.433 nan 8.290 nan 0.000 0.493 299 L N -0.680 120.531 121.223 -0.019 0.000 2.350 299 L HA 0.482 4.821 4.340 -0.002 0.000 0.260 299 L C 1.074 177.930 176.870 -0.023 0.000 1.015 299 L CA -1.357 53.469 54.840 -0.022 0.000 0.821 299 L CB 1.460 43.502 42.059 -0.028 0.000 1.370 299 L HN 0.041 nan 8.230 nan 0.000 0.416 300 N N 0.197 118.884 118.700 -0.022 0.000 2.171 300 N HA -0.017 4.722 4.740 -0.002 0.000 0.184 300 N C -0.083 175.411 175.510 -0.027 0.000 1.021 300 N CA 1.150 54.188 53.050 -0.022 0.000 0.854 300 N CB 0.238 38.714 38.487 -0.018 0.000 0.994 300 N HN 0.384 nan 8.380 nan 0.000 0.426 301 K N 0.828 121.210 120.400 -0.030 0.000 2.318 301 K HA 0.467 4.785 4.320 -0.002 0.000 0.249 301 K C -2.633 173.941 176.600 -0.044 0.000 0.942 301 K CA -2.044 54.221 56.287 -0.037 0.000 0.808 301 K CB 1.789 34.268 32.500 -0.035 0.000 1.189 301 K HN -0.152 nan 8.250 nan 0.000 0.428 302 P HA 0.209 nan 4.420 nan 0.000 0.276 302 P C -0.892 176.370 177.300 -0.064 0.000 1.235 302 P CA -0.414 62.652 63.100 -0.056 0.000 0.772 302 P CB 0.643 32.306 31.700 -0.060 0.000 0.871 303 V N 4.414 124.292 119.914 -0.060 0.000 2.532 303 V HA 0.304 4.423 4.120 -0.002 0.000 0.294 303 V C -0.406 175.654 176.094 -0.056 0.000 1.036 303 V CA -0.590 61.669 62.300 -0.068 0.000 0.876 303 V CB 1.530 33.312 31.823 -0.068 0.000 1.012 303 V HN 0.486 nan 8.190 nan 0.000 0.432 304 N N 2.269 120.937 118.700 -0.054 0.000 2.443 304 N HA 0.501 5.240 4.740 -0.002 0.000 0.293 304 N C -1.206 174.292 175.510 -0.020 0.000 1.159 304 N CA -0.534 52.495 53.050 -0.036 0.000 0.904 304 N CB 2.659 41.133 38.487 -0.022 0.000 1.214 304 N HN 0.721 nan 8.380 nan 0.000 0.513 305 D N 0.742 121.135 120.400 -0.012 0.000 2.391 305 D HA 0.389 5.027 4.640 -0.002 0.000 0.245 305 D C -0.267 176.047 176.300 0.024 0.000 1.069 305 D CA -0.435 53.572 54.000 0.011 0.000 0.831 305 D CB 1.036 41.841 40.800 0.008 0.000 1.204 305 D HN 0.265 nan 8.370 nan 0.000 0.503 306 L N 1.544 122.797 121.223 0.051 0.000 2.479 306 L HA 0.397 4.736 4.340 -0.002 0.000 0.248 306 L C 0.766 177.672 176.870 0.060 0.000 1.205 306 L CA -0.487 54.390 54.840 0.063 0.000 0.817 306 L CB 0.815 42.922 42.059 0.081 0.000 1.162 306 L HN 0.341 nan 8.230 nan 0.000 0.486 307 S N -0.490 115.251 115.700 0.067 0.000 2.690 307 S HA 0.373 4.842 4.470 -0.002 0.000 0.291 307 S C -0.689 173.945 174.600 0.057 0.000 1.138 307 S CA -0.888 57.355 58.200 0.072 0.000 1.013 307 S CB 1.165 64.422 63.200 0.095 0.000 1.053 307 S HN 0.399 nan 8.310 nan 0.000 0.539 308 R N 1.278 121.810 120.500 0.055 0.000 2.457 308 R HA 0.264 4.602 4.340 -0.002 0.000 0.335 308 R C 0.584 176.905 176.300 0.035 0.000 1.003 308 R CA 0.373 56.495 56.100 0.038 0.000 1.003 308 R CB -1.789 28.534 30.300 0.038 0.000 0.950 308 R HN 0.998 nan 8.270 nan 0.000 0.428 309 G N 2.395 111.210 108.800 0.025 0.000 2.452 309 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.275 309 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.275 309 G C -0.459 174.459 174.900 0.031 0.000 1.131 309 G CA 0.082 45.196 45.100 0.023 0.000 1.031 309 G HN 0.633 nan 8.290 nan 0.000 0.511 310 S N -0.669 115.052 115.700 0.035 0.000 2.707 310 S HA 0.877 5.345 4.470 -0.002 0.000 0.276 310 S C 0.785 175.404 174.600 0.032 0.000 1.179 310 S CA 0.064 58.290 58.200 0.044 0.000 0.992 310 S CB 1.685 64.919 63.200 0.057 0.000 1.030 310 S HN 1.691 nan 8.310 nan 0.000 0.554 311 S N -0.117 115.603 115.700 0.033 0.000 2.704 311 S HA 0.710 5.178 4.470 -0.002 0.000 0.305 311 S C 0.943 175.558 174.600 0.025 0.000 1.107 311 S CA -0.315 57.897 58.200 0.020 0.000 0.993 311 S CB 1.144 64.349 63.200 0.009 0.000 1.110 311 S HN 0.768 nan 8.310 nan 0.000 0.534 312 A N 0.374 123.201 122.820 0.011 0.000 1.969 312 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 312 A C 2.074 179.675 177.584 0.028 0.000 1.169 312 A CA 1.243 53.288 52.037 0.014 0.000 0.635 312 A CB -0.887 18.111 19.000 -0.004 0.000 0.810 312 A HN 0.872 nan 8.150 nan 0.000 0.445 313 E N 0.260 120.459 120.200 -0.002 0.000 2.106 313 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 313 E C 1.254 177.894 176.600 0.067 0.000 0.984 313 E CA 1.095 57.488 56.400 -0.011 0.000 0.806 313 E CB -0.218 29.442 29.700 -0.066 0.000 0.750 313 E HN 0.540 nan 8.360 nan 0.000 0.458 314 D N 0.603 121.033 120.400 0.050 0.000 2.104 314 D HA -0.152 4.486 4.640 -0.002 0.000 0.194 314 D C 2.156 178.521 176.300 0.109 0.000 0.994 314 D CA 0.852 54.892 54.000 0.067 0.000 0.830 314 D CB -0.246 40.592 40.800 0.063 0.000 0.959 314 D HN 0.256 nan 8.370 nan 0.000 0.452 315 I N 0.207 120.848 120.570 0.120 0.000 2.163 315 I HA -0.314 3.854 4.170 -0.002 0.000 0.243 315 I C 2.472 178.710 176.117 0.201 0.000 1.085 315 I CA 1.028 62.422 61.300 0.157 0.000 1.347 315 I CB -0.496 37.582 38.000 0.130 0.000 1.044 315 I HN 0.018 nan 8.210 nan 0.000 0.408 316 Y N 2.188 122.511 120.300 0.038 0.000 2.102 316 Y HA -0.343 4.206 4.550 -0.002 0.000 0.280 316 Y C 2.534 178.476 175.900 0.070 0.000 1.178 316 Y CA 1.909 60.032 58.100 0.038 0.000 1.146 316 Y CB -0.251 38.199 38.460 -0.017 0.000 0.968 316 Y HN -0.000 nan 8.280 nan 0.000 0.504 317 K N -0.058 120.392 120.400 0.084 0.000 2.057 317 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 317 K C 2.214 178.962 176.600 0.248 0.000 1.050 317 K CA 1.376 57.690 56.287 0.045 0.000 0.935 317 K CB -0.344 32.066 32.500 -0.150 0.000 0.715 317 K HN 0.373 nan 8.250 nan 0.000 0.439 318 L N 0.623 121.954 121.223 0.180 0.000 1.989 318 L HA -0.226 4.113 4.340 -0.002 0.000 0.211 318 L C 2.474 179.418 176.870 0.124 0.000 1.071 318 L CA 1.500 56.436 54.840 0.161 0.000 0.749 318 L CB -0.561 41.573 42.059 0.126 0.000 0.890 318 L HN 0.234 nan 8.230 nan 0.000 0.431 319 A N 0.119 123.016 122.820 0.128 0.000 1.917 319 A HA -0.256 4.062 4.320 -0.002 0.000 0.219 319 A C 2.096 179.707 177.584 0.045 0.000 1.182 319 A CA 1.869 53.971 52.037 0.109 0.000 0.633 319 A CB -0.728 18.432 19.000 0.267 0.000 0.819 319 A HN 0.483 nan 8.150 nan 0.000 0.448 320 I N -0.733 119.851 120.570 0.022 0.000 2.179 320 I HA -0.254 3.914 4.170 -0.002 0.000 0.242 320 I C 2.391 178.525 176.117 0.029 0.000 1.088 320 I CA 1.383 62.686 61.300 0.005 0.000 1.357 320 I CB -0.379 37.640 38.000 0.032 0.000 1.051 320 I HN 0.326 nan 8.210 nan 0.000 0.409 321 I N 0.416 121.040 120.570 0.091 0.000 2.142 321 I HA -0.306 3.863 4.170 -0.002 0.000 0.240 321 I C 2.597 178.701 176.117 -0.022 0.000 1.078 321 I CA 1.655 62.979 61.300 0.039 0.000 1.343 321 I CB -0.472 37.628 38.000 0.166 0.000 1.046 321 I HN 0.243 nan 8.210 nan 0.000 0.405 322 T N 0.868 115.420 114.554 -0.002 0.000 2.597 322 T HA -0.301 4.047 4.350 -0.002 0.000 0.267 322 T C 2.013 176.679 174.700 -0.056 0.000 1.053 322 T CA 1.881 63.959 62.100 -0.037 0.000 1.165 322 T CB -0.542 68.297 68.868 -0.048 0.000 0.863 322 T HN 0.519 nan 8.240 nan 0.000 0.427 323 A N 1.564 124.356 122.820 -0.047 0.000 1.892 323 A HA -0.013 4.306 4.320 -0.002 0.000 0.218 323 A C 2.659 180.205 177.584 -0.064 0.000 1.188 323 A CA 2.296 54.303 52.037 -0.050 0.000 0.631 323 A CB -1.284 17.696 19.000 -0.034 0.000 0.822 323 A HN 0.575 nan 8.150 nan 0.000 0.447 324 A N -1.206 121.567 122.820 -0.079 0.000 2.024 324 A HA -0.217 4.101 4.320 -0.002 0.000 0.220 324 A C 2.100 179.609 177.584 -0.124 0.000 1.164 324 A CA 1.747 53.717 52.037 -0.112 0.000 0.643 324 A CB -0.465 18.439 19.000 -0.161 0.000 0.806 324 A HN 0.719 nan 8.150 nan 0.000 0.451 325 Q N -0.990 118.742 119.800 -0.113 0.000 2.033 325 Q HA 0.014 4.353 4.340 -0.002 0.000 0.196 325 Q C 2.391 178.343 176.000 -0.079 0.000 0.970 325 Q CA 1.063 56.803 55.803 -0.105 0.000 0.828 325 Q CB -0.332 28.352 28.738 -0.090 0.000 0.895 325 Q HN 0.647 nan 8.270 nan 0.000 0.440 326 A N 0.908 123.687 122.820 -0.068 0.000 2.186 326 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 326 A C 1.796 179.349 177.584 -0.052 0.000 1.159 326 A CA 0.925 52.929 52.037 -0.056 0.000 0.680 326 A CB -0.444 18.524 19.000 -0.053 0.000 0.787 326 A HN 0.265 nan 8.150 nan 0.000 0.467 327 I N -0.227 120.307 120.570 -0.059 0.000 2.406 327 I HA -0.063 4.106 4.170 -0.002 0.000 0.249 327 I C 1.460 177.546 176.117 -0.053 0.000 1.122 327 I CA 0.825 62.093 61.300 -0.053 0.000 1.431 327 I CB -1.239 36.726 38.000 -0.059 0.000 1.087 327 I HN 0.234 nan 8.210 nan 0.000 0.424 328 E N 1.189 121.351 120.200 -0.062 0.000 2.526 328 E HA 0.054 4.402 4.350 -0.002 0.000 0.198 328 E C 0.632 177.205 176.600 -0.045 0.000 1.091 328 E CA 0.096 56.462 56.400 -0.057 0.000 0.880 328 E CB -0.057 29.603 29.700 -0.067 0.000 0.873 328 E HN 0.298 nan 8.360 nan 0.000 0.527 329 S N 0.000 115.675 115.700 -0.042 0.000 2.498 329 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 329 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 329 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 329 S HN 0.000 nan 8.310 nan 0.000 0.517