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 1kk6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVIW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 G N 3.545 112.402 108.800 0.095 0.000 2.690 2 G HA2 0.024 3.984 3.960 0.001 0.000 0.686 2 G HA3 0.024 3.984 3.960 0.001 0.000 0.686 2 G C -3.152 171.861 174.900 0.188 0.000 1.277 2 G CA -0.511 44.666 45.100 0.130 0.000 0.799 2 G HN 0.688 nan 8.290 nan 0.000 0.613 3 P HA 0.290 nan 4.420 nan 0.000 0.274 3 P C -0.355 177.159 177.300 0.358 0.000 1.246 3 P CA -0.662 62.626 63.100 0.312 0.000 0.795 3 P CB 0.665 32.610 31.700 0.409 0.000 1.006 4 N N 2.221 121.089 118.700 0.280 0.000 2.411 4 N HA 0.066 4.807 4.740 0.001 0.000 0.259 4 N C -1.501 174.144 175.510 0.225 0.000 1.103 4 N CA -2.130 51.039 53.050 0.198 0.000 0.954 4 N CB 0.419 38.988 38.487 0.137 0.000 1.085 4 N HN 0.198 nan 8.380 nan 0.000 0.485 5 P HA -0.073 nan 4.420 nan 0.000 0.234 5 P C 0.905 178.095 177.300 -0.182 0.000 1.167 5 P CA 0.736 63.531 63.100 -0.509 0.000 0.763 5 P CB 0.307 31.413 31.700 -0.990 0.000 0.835 6 M N -0.881 118.713 119.600 -0.011 0.000 2.509 6 M HA 0.107 4.588 4.480 0.001 0.000 0.250 6 M C 0.794 177.149 176.300 0.092 0.000 1.132 6 M CA 0.093 55.404 55.300 0.018 0.000 1.080 6 M CB -0.770 31.833 32.600 0.005 0.000 1.408 6 M HN -0.104 nan 8.290 nan 0.000 0.484 7 K N 0.516 121.016 120.400 0.168 0.000 2.416 7 K HA 0.094 4.414 4.320 0.001 0.000 0.283 7 K C 1.101 177.753 176.600 0.087 0.000 1.037 7 K CA -0.071 56.288 56.287 0.121 0.000 0.995 7 K CB 1.039 33.599 32.500 0.100 0.000 0.938 7 K HN 0.128 nan 8.250 nan 0.000 0.475 8 M N 1.855 121.460 119.600 0.008 0.000 2.132 8 M HA -0.130 4.351 4.480 0.001 0.000 0.263 8 M C -0.123 175.921 176.300 -0.426 0.000 1.065 8 M CA 1.662 56.857 55.300 -0.174 0.000 1.122 8 M CB 0.191 32.672 32.600 -0.199 0.000 1.365 8 M HN 0.482 nan 8.290 nan 0.000 0.411 9 Y N -0.397 119.873 120.300 -0.050 0.000 2.842 9 Y HA 0.251 4.801 4.550 0.001 0.000 0.334 9 Y C -1.676 174.112 175.900 -0.185 0.000 1.019 9 Y CA -2.322 55.709 58.100 -0.114 0.000 1.258 9 Y CB -0.088 38.337 38.460 -0.057 0.000 1.106 9 Y HN 0.080 nan 8.280 nan 0.000 0.545 10 P HA -0.173 nan 4.420 nan 0.000 0.216 10 P C 0.227 177.424 177.300 -0.171 0.000 1.150 10 P CA 1.316 64.203 63.100 -0.354 0.000 0.837 10 P CB 0.690 31.807 31.700 -0.972 0.000 0.786 11 I N 1.699 122.179 120.570 -0.150 0.000 2.308 11 I HA 0.062 4.232 4.170 0.001 0.000 0.293 11 I C 1.062 177.158 176.117 -0.036 0.000 1.078 11 I CA -0.759 60.491 61.300 -0.084 0.000 1.292 11 I CB 0.119 38.062 38.000 -0.095 0.000 1.423 11 I HN -0.032 nan 8.210 nan 0.000 0.493 12 E N 7.370 127.554 120.200 -0.027 0.000 2.652 12 E HA 0.005 4.356 4.350 0.001 0.000 0.255 12 E C 0.740 177.323 176.600 -0.029 0.000 0.952 12 E CA 0.425 56.814 56.400 -0.018 0.000 0.947 12 E CB 0.255 29.948 29.700 -0.012 0.000 0.912 12 E HN 0.916 nan 8.360 nan 0.000 0.489 13 G N 4.160 112.937 108.800 -0.039 0.000 2.370 13 G HA2 -0.277 3.683 3.960 0.001 0.000 0.295 13 G HA3 -0.277 3.683 3.960 0.001 0.000 0.295 13 G C -0.456 174.412 174.900 -0.053 0.000 1.045 13 G CA 0.357 45.426 45.100 -0.051 0.000 1.199 13 G HN 0.799 nan 8.290 nan 0.000 0.513 14 N N -0.371 118.289 118.700 -0.066 0.000 3.193 14 N HA 0.091 4.831 4.740 0.001 0.000 0.234 14 N C 0.513 176.000 175.510 -0.039 0.000 1.267 14 N CA -0.697 52.326 53.050 -0.046 0.000 0.875 14 N CB 0.552 39.023 38.487 -0.027 0.000 1.592 14 N HN 0.084 nan 8.380 nan 0.000 0.648 15 K N 1.145 121.483 120.400 -0.104 0.000 2.469 15 K HA 0.208 4.528 4.320 0.001 0.000 0.201 15 K C 0.785 177.476 176.600 0.152 0.000 1.028 15 K CA -0.165 56.019 56.287 -0.172 0.000 1.170 15 K CB 0.466 32.737 32.500 -0.381 0.000 0.874 15 K HN 0.317 nan 8.250 nan 0.000 0.507 16 S N 0.176 115.948 115.700 0.119 0.000 2.398 16 S HA 0.070 4.540 4.470 0.001 0.000 0.220 16 S C 0.756 175.423 174.600 0.112 0.000 1.046 16 S CA 0.018 58.278 58.200 0.100 0.000 0.953 16 S CB 0.454 63.672 63.200 0.029 0.000 0.856 16 S HN -0.006 nan 8.310 nan 0.000 0.506 17 V N 3.163 123.131 119.914 0.090 0.000 2.498 17 V HA 0.377 4.497 4.120 0.001 0.000 0.279 17 V C -0.582 175.542 176.094 0.049 0.000 1.048 17 V CA -0.079 62.261 62.300 0.065 0.000 0.967 17 V CB 1.019 32.816 31.823 -0.044 0.000 0.988 17 V HN 0.433 nan 8.190 nan 0.000 0.473 18 Q N 3.816 123.659 119.800 0.071 0.000 2.397 18 Q HA 0.555 4.895 4.340 0.001 0.000 0.275 18 Q C -1.191 174.871 176.000 0.102 0.000 1.090 18 Q CA -0.583 55.182 55.803 -0.065 0.000 0.809 18 Q CB 2.670 31.351 28.738 -0.095 0.000 1.362 18 Q HN 0.631 nan 8.270 nan 0.000 0.431 19 F N 1.998 121.917 119.950 -0.051 0.000 2.421 19 F HA 0.221 4.749 4.527 0.001 0.000 0.358 19 F C 1.266 177.017 175.800 -0.083 0.000 1.115 19 F CA -0.613 57.364 58.000 -0.040 0.000 1.160 19 F CB 0.684 39.633 39.000 -0.085 0.000 1.123 19 F HN 0.571 nan 8.300 nan 0.000 0.508 20 I N 2.986 123.617 120.570 0.101 0.000 2.208 20 I HA -0.326 3.845 4.170 0.001 0.000 0.245 20 I C 2.482 178.599 176.117 -0.000 0.000 1.097 20 I CA 1.319 62.615 61.300 -0.007 0.000 1.363 20 I CB -0.340 37.573 38.000 -0.146 0.000 1.051 20 I HN 0.632 nan 8.210 nan 0.000 0.413 21 K N 1.434 121.801 120.400 -0.054 0.000 2.000 21 K HA -0.195 4.125 4.320 0.001 0.000 0.218 21 K C -0.452 176.125 176.600 -0.039 0.000 1.053 21 K CA 2.311 58.553 56.287 -0.076 0.000 0.946 21 K CB -1.053 31.348 32.500 -0.165 0.000 0.723 21 K HN 0.177 nan 8.250 nan 0.000 0.446 22 P HA -0.183 nan 4.420 nan 0.000 0.216 22 P C 1.390 178.685 177.300 -0.008 0.000 1.150 22 P CA 1.377 64.469 63.100 -0.013 0.000 0.837 22 P CB -0.208 31.496 31.700 0.007 0.000 0.786 23 I N -0.960 119.605 120.570 -0.007 0.000 2.614 23 I HA -0.112 4.058 4.170 0.001 0.000 0.258 23 I C 1.989 178.116 176.117 0.017 0.000 1.189 23 I CA 1.288 62.586 61.300 -0.004 0.000 1.462 23 I CB -0.625 37.374 38.000 -0.002 0.000 1.092 23 I HN 0.002 nan 8.210 nan 0.000 0.442 24 L N -0.051 121.185 121.223 0.021 0.000 2.857 24 L HA 0.125 4.465 4.340 0.001 0.000 0.249 24 L C 2.099 178.973 176.870 0.006 0.000 1.172 24 L CA -0.023 54.828 54.840 0.019 0.000 0.980 24 L CB -0.079 42.005 42.059 0.042 0.000 1.299 24 L HN 0.171 nan 8.230 nan 0.000 0.535 25 E N 2.426 122.626 120.200 -0.001 0.000 2.130 25 E HA -0.266 4.084 4.350 0.001 0.000 0.196 25 E C 1.730 178.329 176.600 -0.002 0.000 0.998 25 E CA 1.815 58.211 56.400 -0.005 0.000 0.806 25 E CB 0.237 29.933 29.700 -0.007 0.000 0.738 25 E HN 0.653 nan 8.360 nan 0.000 0.459 26 K N 0.484 120.884 120.400 0.000 0.000 2.148 26 K HA -0.018 4.302 4.320 0.001 0.000 0.204 26 K C 1.350 177.948 176.600 -0.003 0.000 1.050 26 K CA 0.543 56.830 56.287 -0.001 0.000 0.942 26 K CB -0.511 31.989 32.500 0.000 0.000 0.724 26 K HN 0.070 nan 8.250 nan 0.000 0.446 27 L N 1.799 123.022 121.223 -0.001 0.000 2.473 27 L HA 0.165 4.505 4.340 0.001 0.000 0.268 27 L C 0.354 177.228 176.870 0.005 0.000 1.215 27 L CA -0.306 54.535 54.840 0.002 0.000 0.823 27 L CB 0.198 42.266 42.059 0.016 0.000 1.099 27 L HN 0.240 nan 8.230 nan 0.000 0.483 28 E N 0.795 120.990 120.200 -0.009 0.000 2.202 28 E HA 0.199 4.549 4.350 0.001 0.000 0.272 28 E C -0.426 176.179 176.600 0.008 0.000 0.951 28 E CA -0.516 55.874 56.400 -0.018 0.000 0.813 28 E CB 0.874 30.542 29.700 -0.052 0.000 1.151 28 E HN 0.659 nan 8.360 nan 0.000 0.398 29 N N 0.568 119.285 118.700 0.029 0.000 2.747 29 N HA -0.173 4.568 4.740 0.001 0.000 0.249 29 N C -1.590 174.012 175.510 0.153 0.000 1.107 29 N CA 0.346 53.444 53.050 0.080 0.000 0.707 29 N CB -0.565 37.962 38.487 0.067 0.000 1.054 29 N HN 0.069 nan 8.380 nan 0.000 0.555 30 V N 0.428 120.395 119.914 0.090 0.000 2.577 30 V HA 0.392 4.512 4.120 0.001 0.000 0.303 30 V C -0.238 175.865 176.094 0.016 0.000 1.042 30 V CA -0.492 61.840 62.300 0.054 0.000 0.872 30 V CB 2.136 33.992 31.823 0.054 0.000 0.998 30 V HN 0.089 nan 8.190 nan 0.000 0.423 31 E N 3.045 123.243 120.200 -0.004 0.000 2.224 31 E HA 0.727 5.077 4.350 0.001 0.000 0.265 31 E C -1.613 174.966 176.600 -0.035 0.000 0.878 31 E CA -0.441 55.948 56.400 -0.018 0.000 0.759 31 E CB 2.621 32.310 29.700 -0.019 0.000 1.164 31 E HN 0.444 nan 8.360 nan 0.000 0.414 32 V N 1.593 121.478 119.914 -0.048 0.000 2.876 32 V HA 0.562 4.682 4.120 0.001 0.000 0.312 32 V C 0.474 176.503 176.094 -0.108 0.000 1.085 32 V CA -0.955 61.302 62.300 -0.072 0.000 0.945 32 V CB 2.084 33.871 31.823 -0.060 0.000 1.017 32 V HN 0.774 nan 8.190 nan 0.000 0.428 33 G N 1.166 109.883 108.800 -0.139 0.000 2.539 33 G HA2 0.378 4.339 3.960 0.001 0.000 0.258 33 G HA3 0.378 4.339 3.960 0.001 0.000 0.258 33 G C 0.701 175.433 174.900 -0.280 0.000 1.202 33 G CA -0.199 44.795 45.100 -0.176 0.000 0.851 33 G HN 0.770 nan 8.290 nan 0.000 0.556 34 E N 0.488 120.477 120.200 -0.353 0.000 2.058 34 E HA -0.192 4.158 4.350 0.001 0.000 0.194 34 E C 1.084 177.057 176.600 -1.046 0.000 0.997 34 E CA 1.610 57.619 56.400 -0.652 0.000 0.801 34 E CB -0.226 29.065 29.700 -0.682 0.000 0.746 34 E HN 0.699 nan 8.360 nan 0.000 0.450 35 Y N 1.054 120.872 120.300 -0.803 0.000 2.507 35 Y HA 0.249 4.799 4.550 0.000 0.000 0.254 35 Y C 0.653 176.310 175.900 -0.404 0.000 1.171 35 Y CA -0.360 57.222 58.100 -0.863 0.000 1.238 35 Y CB 0.462 38.346 38.460 -0.960 0.000 1.148 35 Y HN -0.227 nan 8.280 nan 0.000 0.525 36 S N 1.627 117.201 115.700 -0.210 0.000 2.549 36 S HA 0.150 4.621 4.470 0.001 0.000 0.286 36 S C -0.566 174.097 174.600 0.105 0.000 1.314 36 S CA -0.154 58.017 58.200 -0.048 0.000 1.062 36 S CB -0.242 62.871 63.200 -0.145 0.000 0.865 36 S HN 0.437 nan 8.310 nan 0.000 0.498 37 Y N 1.226 121.568 120.300 0.071 0.000 2.605 37 Y HA 0.760 5.311 4.550 0.001 0.000 0.343 37 Y C -1.275 174.640 175.900 0.026 0.000 1.036 37 Y CA -1.754 56.423 58.100 0.128 0.000 1.065 37 Y CB 0.772 39.374 38.460 0.237 0.000 1.288 37 Y HN 0.536 nan 8.280 nan 0.000 0.481 38 Y N 1.595 121.804 120.300 -0.152 0.000 2.429 38 Y HA 0.501 5.052 4.550 0.001 0.000 0.342 38 Y C -1.337 174.605 175.900 0.071 0.000 1.004 38 Y CA -1.620 56.319 58.100 -0.268 0.000 1.075 38 Y CB 1.802 40.056 38.460 -0.343 0.000 1.214 38 Y HN 0.822 nan 8.280 nan 0.000 0.455 39 D N 3.727 123.783 120.400 -0.572 0.000 2.472 39 D HA 0.142 4.782 4.640 0.001 0.000 0.234 39 D C -0.701 175.143 176.300 -0.759 0.000 1.088 39 D CA 0.052 53.839 54.000 -0.355 0.000 0.882 39 D CB 0.875 41.625 40.800 -0.082 0.000 1.037 39 D HN 0.516 nan 8.370 nan 0.000 0.520 40 S N 3.250 118.613 115.700 -0.561 0.000 2.558 40 S HA -0.046 4.424 4.470 0.001 0.000 0.293 40 S C 1.336 175.853 174.600 -0.139 0.000 1.292 40 S CA 0.056 58.070 58.200 -0.311 0.000 1.063 40 S CB 0.745 63.970 63.200 0.041 0.000 0.831 40 S HN 0.523 nan 8.310 nan 0.000 0.499 41 K N 3.236 123.617 120.400 -0.032 0.000 2.021 41 K HA 0.089 4.409 4.320 0.001 0.000 0.205 41 K C 0.685 177.306 176.600 0.036 0.000 1.047 41 K CA 0.772 57.069 56.287 0.018 0.000 0.943 41 K CB 0.006 32.549 32.500 0.072 0.000 0.725 41 K HN 0.588 nan 8.250 nan 0.000 0.439 42 N N -1.310 117.429 118.700 0.065 0.000 2.305 42 N HA 0.106 4.847 4.740 0.001 0.000 0.248 42 N C -0.186 175.364 175.510 0.066 0.000 1.290 42 N CA 0.737 53.820 53.050 0.055 0.000 0.873 42 N CB 1.789 40.306 38.487 0.051 0.000 1.261 42 N HN 0.442 nan 8.380 nan 0.000 0.504 43 G N 1.220 110.073 108.800 0.088 0.000 2.213 43 G HA2 -0.257 3.703 3.960 0.001 0.000 0.226 43 G HA3 -0.257 3.703 3.960 0.001 0.000 0.226 43 G C 0.066 175.057 174.900 0.152 0.000 0.992 43 G CA 0.203 45.366 45.100 0.105 0.000 0.632 43 G HN 0.447 nan 8.290 nan 0.000 0.511 44 E N 2.177 122.475 120.200 0.164 0.000 2.418 44 E HA 0.367 4.717 4.350 0.001 0.000 0.261 44 E C 0.466 177.216 176.600 0.251 0.000 1.070 44 E CA 0.744 57.248 56.400 0.173 0.000 0.931 44 E CB 0.225 30.013 29.700 0.146 0.000 0.954 44 E HN 0.649 nan 8.360 nan 0.000 0.439 45 T N 0.417 115.077 114.554 0.177 0.000 2.913 45 T HA 0.206 4.556 4.350 0.001 0.000 0.287 45 T C 0.724 175.481 174.700 0.094 0.000 1.008 45 T CA -0.762 61.445 62.100 0.178 0.000 1.067 45 T CB 0.457 69.393 68.868 0.112 0.000 0.996 45 T HN 0.443 nan 8.240 nan 0.000 0.513 46 F N 1.932 121.794 119.950 -0.146 0.000 2.333 46 F HA -0.094 4.433 4.527 0.000 0.000 0.300 46 F C 2.134 177.768 175.800 -0.276 0.000 1.083 46 F CA 1.405 59.139 58.000 -0.443 0.000 1.395 46 F CB -0.459 38.246 39.000 -0.492 0.000 1.056 46 F HN 0.798 nan 8.300 nan 0.000 0.529 47 D N -0.404 119.883 120.400 -0.188 0.000 2.263 47 D HA -0.204 4.436 4.640 0.001 0.000 0.208 47 D C 1.366 177.501 176.300 -0.274 0.000 0.971 47 D CA 0.865 54.730 54.000 -0.225 0.000 0.867 47 D CB -0.474 40.271 40.800 -0.091 0.000 0.929 47 D HN 0.319 nan 8.370 nan 0.000 0.492 48 K N -0.048 120.209 120.400 -0.238 0.000 2.486 48 K HA 0.011 4.332 4.320 0.001 0.000 0.194 48 K C 1.678 178.107 176.600 -0.286 0.000 1.033 48 K CA 0.301 56.466 56.287 -0.202 0.000 1.004 48 K CB 0.225 32.663 32.500 -0.103 0.000 0.798 48 K HN 0.216 nan 8.250 nan 0.000 0.495 49 Q N 0.216 119.725 119.800 -0.485 0.000 2.392 49 Q HA 0.192 4.532 4.340 0.001 0.000 0.203 49 Q C 0.515 176.199 176.000 -0.525 0.000 0.917 49 Q CA 0.240 55.732 55.803 -0.519 0.000 0.939 49 Q CB 0.370 28.668 28.738 -0.733 0.000 1.063 49 Q HN 0.297 nan 8.270 nan 0.000 0.516 50 I N 1.959 122.212 120.570 -0.529 0.000 2.312 50 I HA 0.208 4.378 4.170 0.001 0.000 0.290 50 I C -0.337 175.580 176.117 -0.333 0.000 1.008 50 I CA -0.304 60.747 61.300 -0.415 0.000 1.226 50 I CB 0.754 38.513 38.000 -0.402 0.000 1.371 50 I HN -0.165 nan 8.210 nan 0.000 0.468 51 L N 6.197 127.224 121.223 -0.328 0.000 2.334 51 L HA 0.467 4.807 4.340 0.001 0.000 0.270 51 L C -0.534 176.096 176.870 -0.400 0.000 1.018 51 L CA -1.083 53.468 54.840 -0.482 0.000 0.811 51 L CB 0.529 42.194 42.059 -0.657 0.000 1.271 51 L HN 0.478 nan 8.230 nan 0.000 0.443 52 Y N -0.018 120.123 120.300 -0.265 0.000 3.108 52 Y HA -0.290 4.260 4.550 0.001 0.000 0.208 52 Y C 0.297 175.771 175.900 -0.709 0.000 1.245 52 Y CA 0.525 58.310 58.100 -0.523 0.000 1.171 52 Y CB -2.464 35.856 38.460 -0.233 0.000 1.331 52 Y HN 0.540 nan 8.280 nan 0.000 0.534 53 H N 0.545 119.196 119.070 -0.699 0.000 2.690 53 H HA 0.397 4.953 4.556 0.000 0.000 0.280 53 H C -0.810 174.261 175.328 -0.428 0.000 1.138 53 H CA -0.704 55.067 56.048 -0.462 0.000 1.241 53 H CB 0.200 29.811 29.762 -0.253 0.000 1.394 53 H HN 0.310 nan 8.280 nan 0.000 0.489 54 Y N 5.540 125.811 120.300 -0.048 0.000 2.328 54 Y HA 0.204 4.754 4.550 0.000 0.000 0.337 54 Y C -1.714 174.074 175.900 -0.186 0.000 0.966 54 Y CA -2.549 55.480 58.100 -0.118 0.000 1.136 54 Y CB 1.342 39.784 38.460 -0.031 0.000 1.170 54 Y HN 0.602 nan 8.280 nan 0.000 0.470 55 P HA -0.265 nan 4.420 nan 0.000 0.217 55 P C 1.740 179.027 177.300 -0.022 0.000 1.151 55 P CA 1.725 64.760 63.100 -0.109 0.000 0.849 55 P CB 0.118 31.767 31.700 -0.085 0.000 0.787 56 I N -1.298 119.284 120.570 0.020 0.000 2.143 56 I HA -0.250 3.920 4.170 0.001 0.000 0.245 56 I C 2.439 178.576 176.117 0.034 0.000 1.068 56 I CA 1.395 62.708 61.300 0.021 0.000 1.326 56 I CB -2.220 35.791 38.000 0.018 0.000 1.028 56 I HN 0.024 nan 8.210 nan 0.000 0.412 57 L N -0.310 120.955 121.223 0.070 0.000 2.275 57 L HA -0.116 4.224 4.340 0.001 0.000 0.215 57 L C 1.740 178.640 176.870 0.049 0.000 1.119 57 L CA 1.390 56.272 54.840 0.071 0.000 0.790 57 L CB -0.908 41.220 42.059 0.114 0.000 0.919 57 L HN 0.619 nan 8.230 nan 0.000 0.443 58 N N 0.484 119.202 118.700 0.030 0.000 2.800 58 N HA -0.154 4.587 4.740 0.001 0.000 0.250 58 N C -0.519 175.025 175.510 0.056 0.000 1.078 58 N CA 0.710 53.776 53.050 0.026 0.000 0.804 58 N CB -0.561 37.938 38.487 0.020 0.000 1.135 58 N HN 0.541 nan 8.380 nan 0.000 0.565 59 D N 0.877 121.335 120.400 0.096 0.000 2.313 59 D HA 0.304 4.944 4.640 0.001 0.000 0.247 59 D C 0.130 176.547 176.300 0.195 0.000 1.094 59 D CA 0.370 54.437 54.000 0.111 0.000 0.925 59 D CB 0.858 41.715 40.800 0.095 0.000 1.188 59 D HN 0.202 nan 8.370 nan 0.000 0.430 60 K N 0.293 120.755 120.400 0.102 0.000 2.328 60 K HA 0.587 4.907 4.320 0.001 0.000 0.246 60 K C -0.980 175.606 176.600 -0.024 0.000 0.955 60 K CA -1.310 55.032 56.287 0.092 0.000 0.817 60 K CB 2.140 34.674 32.500 0.057 0.000 1.208 60 K HN 0.312 nan 8.250 nan 0.000 0.432 61 L N 1.415 122.595 121.223 -0.071 0.000 2.305 61 L HA 0.434 4.774 4.340 0.001 0.000 0.284 61 L C -1.357 175.478 176.870 -0.059 0.000 1.013 61 L CA -0.238 54.531 54.840 -0.119 0.000 0.819 61 L CB 1.045 42.972 42.059 -0.220 0.000 1.227 61 L HN 0.491 nan 8.230 nan 0.000 0.417 62 K N 5.687 126.054 120.400 -0.055 0.000 2.323 62 K HA 0.695 5.015 4.320 0.001 0.000 0.259 62 K C -1.298 175.265 176.600 -0.061 0.000 0.947 62 K CA -0.101 56.157 56.287 -0.048 0.000 0.819 62 K CB 1.774 34.248 32.500 -0.043 0.000 1.109 62 K HN 0.596 nan 8.250 nan 0.000 0.429 63 I N 2.442 122.973 120.570 -0.065 0.000 2.447 63 I HA 0.353 4.523 4.170 0.001 0.000 0.287 63 I C 0.745 176.794 176.117 -0.114 0.000 1.023 63 I CA -0.784 60.465 61.300 -0.085 0.000 1.083 63 I CB 2.078 40.038 38.000 -0.067 0.000 1.245 63 I HN 0.720 nan 8.210 nan 0.000 0.434 64 G N 5.434 114.143 108.800 -0.153 0.000 2.468 64 G HA2 0.288 4.248 3.960 0.001 0.000 0.264 64 G HA3 0.288 4.248 3.960 0.001 0.000 0.264 64 G C -0.243 174.543 174.900 -0.190 0.000 1.460 64 G CA -0.417 44.569 45.100 -0.190 0.000 1.060 64 G HN 0.532 nan 8.290 nan 0.000 0.543 65 K N -1.552 118.725 120.400 -0.206 0.000 2.095 65 K HA 0.466 4.786 4.320 0.001 0.000 0.252 65 K C -0.715 175.864 176.600 -0.035 0.000 0.977 65 K CA -0.643 55.544 56.287 -0.166 0.000 0.900 65 K CB 1.049 33.516 32.500 -0.055 0.000 1.060 65 K HN 0.255 nan 8.250 nan 0.000 0.449 66 F N -0.717 119.263 119.950 0.049 0.000 3.027 66 F HA -0.276 4.251 4.527 0.000 0.000 0.276 66 F C -0.219 175.619 175.800 0.063 0.000 0.967 66 F CA -0.154 57.926 58.000 0.133 0.000 0.929 66 F CB -1.951 37.176 39.000 0.211 0.000 0.873 66 F HN 0.366 nan 8.300 nan 0.000 0.787 67 C N 0.318 119.670 119.300 0.088 0.000 2.365 67 C HA 0.697 5.157 4.460 0.001 0.000 0.349 67 C C 0.773 175.743 174.990 -0.033 0.000 1.191 67 C CA -0.536 58.489 59.018 0.011 0.000 2.114 67 C CB 1.661 29.346 27.740 -0.092 0.000 2.367 67 C HN 0.461 nan 8.230 nan 0.000 0.530 68 S N 3.086 118.759 115.700 -0.044 0.000 2.601 68 S HA 0.463 4.934 4.470 0.001 0.000 0.312 68 S C -0.467 174.033 174.600 -0.166 0.000 1.107 68 S CA -0.307 57.747 58.200 -0.243 0.000 1.129 68 S CB 0.072 63.276 63.200 0.007 0.000 0.982 68 S HN 0.479 nan 8.310 nan 0.000 0.469 69 I N 3.051 123.383 120.570 -0.397 0.000 2.304 69 I HA 0.333 4.504 4.170 0.001 0.000 0.291 69 I C 1.162 177.237 176.117 -0.070 0.000 1.018 69 I CA -0.299 60.911 61.300 -0.149 0.000 1.260 69 I CB 0.212 38.090 38.000 -0.203 0.000 1.390 69 I HN 0.618 nan 8.210 nan 0.000 0.475 70 G N 8.151 116.987 108.800 0.060 0.000 2.667 70 G HA2 0.323 4.283 3.960 0.001 0.000 0.250 70 G HA3 0.323 4.283 3.960 0.001 0.000 0.250 70 G C -2.508 172.418 174.900 0.042 0.000 1.212 70 G CA -0.713 44.426 45.100 0.066 0.000 0.874 70 G HN 0.421 nan 8.290 nan 0.000 0.561 71 P HA 0.168 nan 4.420 nan 0.000 0.271 71 P C 0.832 178.215 177.300 0.138 0.000 1.216 71 P CA 1.134 64.201 63.100 -0.056 0.000 0.776 71 P CB 1.078 32.731 31.700 -0.078 0.000 0.881 72 G N 1.270 110.240 108.800 0.285 0.000 2.179 72 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 72 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 72 G C 0.104 175.119 174.900 0.192 0.000 0.977 72 G CA -0.031 45.200 45.100 0.218 0.000 0.641 72 G HN 0.539 nan 8.290 nan 0.000 0.533 73 V N 1.424 121.502 119.914 0.273 0.000 2.673 73 V HA 0.410 4.530 4.120 0.001 0.000 0.303 73 V C 0.889 177.046 176.094 0.106 0.000 1.046 73 V CA 1.224 63.635 62.300 0.185 0.000 1.126 73 V CB 1.266 33.230 31.823 0.235 0.000 0.934 73 V HN 0.345 nan 8.190 nan 0.000 0.487 74 T N 6.648 121.218 114.554 0.027 0.000 2.812 74 T HA 0.610 4.960 4.350 0.001 0.000 0.282 74 T C -0.331 174.329 174.700 -0.066 0.000 0.990 74 T CA -0.208 61.862 62.100 -0.050 0.000 0.960 74 T CB 0.948 69.795 68.868 -0.035 0.000 0.948 74 T HN 0.391 nan 8.240 nan 0.000 0.438 75 I N 4.085 124.573 120.570 -0.138 0.000 2.330 75 I HA 0.425 4.595 4.170 0.001 0.000 0.289 75 I C -0.334 175.707 176.117 -0.127 0.000 1.001 75 I CA -0.648 60.575 61.300 -0.127 0.000 1.193 75 I CB 1.142 39.044 38.000 -0.164 0.000 1.345 75 I HN 0.471 nan 8.210 nan 0.000 0.461 76 I N 6.977 127.512 120.570 -0.058 0.000 2.315 76 I HA 0.262 4.433 4.170 0.001 0.000 0.291 76 I C 0.300 176.408 176.117 -0.014 0.000 1.006 76 I CA -0.325 60.985 61.300 0.017 0.000 1.265 76 I CB 0.858 38.904 38.000 0.076 0.000 1.387 76 I HN 0.466 nan 8.210 nan 0.000 0.475 77 M N 4.228 123.821 119.600 -0.011 0.000 2.310 77 M HA 0.260 4.740 4.480 0.001 0.000 0.241 77 M C 1.283 177.594 176.300 0.018 0.000 1.162 77 M CA -0.226 55.047 55.300 -0.045 0.000 0.958 77 M CB 0.100 32.638 32.600 -0.103 0.000 1.348 77 M HN 0.421 nan 8.290 nan 0.000 0.541 78 N N 0.280 118.995 118.700 0.026 0.000 2.494 78 N HA -0.021 4.720 4.740 0.001 0.000 0.182 78 N C 1.264 176.811 175.510 0.062 0.000 1.076 78 N CA 0.641 53.712 53.050 0.035 0.000 0.908 78 N CB -0.017 38.498 38.487 0.046 0.000 0.967 78 N HN 0.810 nan 8.380 nan 0.000 0.449 79 G N 0.420 109.265 108.800 0.075 0.000 2.653 79 G HA2 -0.026 3.934 3.960 0.001 0.000 0.212 79 G HA3 -0.026 3.934 3.960 0.001 0.000 0.212 79 G C 1.230 176.249 174.900 0.197 0.000 1.138 79 G CA 0.645 45.891 45.100 0.243 0.000 0.782 79 G HN 0.332 nan 8.290 nan 0.000 0.535 80 A N -0.089 122.684 122.820 -0.078 0.000 2.343 80 A HA 0.271 4.592 4.320 0.001 0.000 0.223 80 A C 0.885 178.410 177.584 -0.099 0.000 1.214 80 A CA -0.423 51.398 52.037 -0.359 0.000 0.900 80 A CB 0.150 18.561 19.000 -0.982 0.000 0.942 80 A HN 0.243 nan 8.150 nan 0.000 0.507 81 N N 1.349 120.040 118.700 -0.014 0.000 2.492 81 N HA 0.106 4.846 4.740 0.001 0.000 0.262 81 N C -0.483 175.105 175.510 0.129 0.000 1.202 81 N CA 0.455 53.529 53.050 0.040 0.000 0.926 81 N CB 0.207 38.709 38.487 0.026 0.000 1.078 81 N HN 0.486 nan 8.380 nan 0.000 0.454 82 H N 0.603 119.644 119.070 -0.048 0.000 2.517 82 H HA 0.249 4.805 4.556 0.000 0.000 0.346 82 H C 0.306 175.628 175.328 -0.011 0.000 1.222 82 H CA -0.746 55.282 56.048 -0.033 0.000 1.314 82 H CB 1.933 31.675 29.762 -0.034 0.000 1.609 82 H HN 0.255 nan 8.280 nan 0.000 0.571 83 R N 1.339 121.892 120.500 0.088 0.000 2.490 83 R HA 0.104 4.444 4.340 0.001 0.000 0.280 83 R C 0.021 176.371 176.300 0.084 0.000 1.077 83 R CA 0.054 56.191 56.100 0.062 0.000 1.065 83 R CB 0.504 30.828 30.300 0.039 0.000 1.003 83 R HN 0.646 nan 8.270 nan 0.000 0.470 84 M N 2.771 122.406 119.600 0.059 0.000 2.414 84 M HA 0.068 4.548 4.480 0.001 0.000 0.357 84 M C 0.232 176.555 176.300 0.037 0.000 1.059 84 M CA -0.194 55.137 55.300 0.051 0.000 0.959 84 M CB 0.907 33.530 32.600 0.038 0.000 1.522 84 M HN 0.573 nan 8.290 nan 0.000 0.551 85 D N 0.248 120.669 120.400 0.034 0.000 2.349 85 D HA 0.127 4.767 4.640 0.001 0.000 0.224 85 D C 0.895 177.210 176.300 0.026 0.000 1.029 85 D CA 0.595 54.610 54.000 0.024 0.000 0.879 85 D CB 0.489 41.300 40.800 0.019 0.000 0.906 85 D HN 0.360 nan 8.370 nan 0.000 0.528 86 G N 0.168 108.990 108.800 0.038 0.000 3.111 86 G HA2 0.267 4.227 3.960 0.001 0.000 0.158 86 G HA3 0.267 4.227 3.960 0.001 0.000 0.158 86 G C -1.050 173.888 174.900 0.064 0.000 1.161 86 G CA -0.107 45.017 45.100 0.041 0.000 1.025 86 G HN 0.171 nan 8.290 nan 0.000 0.619 87 S N -0.242 115.513 115.700 0.092 0.000 2.572 87 S HA 0.360 4.830 4.470 0.001 0.000 0.279 87 S C 1.547 176.238 174.600 0.152 0.000 1.341 87 S CA 0.903 59.180 58.200 0.129 0.000 1.043 87 S CB 0.893 64.214 63.200 0.202 0.000 0.887 87 S HN 1.145 nan 8.310 nan 0.000 0.516 88 T N 2.005 116.654 114.554 0.160 0.000 3.107 88 T HA 0.139 4.490 4.350 0.001 0.000 0.249 88 T C 0.301 175.176 174.700 0.290 0.000 1.096 88 T CA -0.169 62.060 62.100 0.214 0.000 1.012 88 T CB -0.460 68.507 68.868 0.164 0.000 0.977 88 T HN 0.607 nan 8.240 nan 0.000 0.527 89 Y N 4.592 124.913 120.300 0.034 0.000 2.465 89 Y HA 0.324 4.875 4.550 0.000 0.000 0.331 89 Y C -2.203 173.583 175.900 -0.190 0.000 1.102 89 Y CA -2.731 55.287 58.100 -0.136 0.000 1.358 89 Y CB 0.985 39.171 38.460 -0.458 0.000 1.213 89 Y HN 0.057 nan 8.280 nan 0.000 0.525 90 P HA 0.081 nan 4.420 nan 0.000 0.225 90 P C 0.160 177.326 177.300 -0.223 0.000 1.830 90 P CA 0.179 63.051 63.100 -0.381 0.000 1.051 90 P CB -0.550 30.878 31.700 -0.454 0.000 1.929 91 F N 2.187 122.114 119.950 -0.039 0.000 2.065 91 F HA -0.303 4.224 4.527 0.000 0.000 0.298 91 F C 2.405 178.464 175.800 0.432 0.000 1.112 91 F CA 2.466 60.548 58.000 0.137 0.000 1.212 91 F CB -1.513 37.211 39.000 -0.461 0.000 0.975 91 F HN 0.252 nan 8.300 nan 0.000 0.476 92 N N 0.697 119.641 118.700 0.408 0.000 2.184 92 N HA -0.257 4.483 4.740 0.001 0.000 0.190 92 N C 1.679 177.304 175.510 0.192 0.000 1.011 92 N CA 1.340 54.571 53.050 0.303 0.000 0.867 92 N CB -0.718 37.861 38.487 0.152 0.000 0.993 92 N HN 0.321 nan 8.380 nan 0.000 0.433 93 L N -0.699 120.550 121.223 0.042 0.000 2.131 93 L HA -0.013 4.328 4.340 0.001 0.000 0.210 93 L C 1.154 177.860 176.870 -0.273 0.000 1.092 93 L CA 1.493 56.200 54.840 -0.223 0.000 0.759 93 L CB -0.342 41.408 42.059 -0.514 0.000 0.903 93 L HN 0.195 nan 8.230 nan 0.000 0.435 94 F N -0.343 119.710 119.950 0.171 0.000 2.797 94 F HA 0.333 4.860 4.527 0.000 0.000 0.302 94 F C 1.869 177.706 175.800 0.061 0.000 1.130 94 F CA 0.368 58.436 58.000 0.114 0.000 1.387 94 F CB -0.989 38.091 39.000 0.133 0.000 1.107 94 F HN 0.209 nan 8.300 nan 0.000 0.577 95 G N 0.801 109.765 108.800 0.274 0.000 2.582 95 G HA2 -0.399 3.561 3.960 0.001 0.000 0.288 95 G HA3 -0.399 3.561 3.960 0.001 0.000 0.288 95 G C 0.486 175.441 174.900 0.092 0.000 1.247 95 G CA 0.206 45.412 45.100 0.177 0.000 0.972 95 G HN 0.425 nan 8.290 nan 0.000 0.557 96 N N 0.481 119.194 118.700 0.020 0.000 2.725 96 N HA -0.174 4.566 4.740 0.001 0.000 0.251 96 N C 1.450 176.952 175.510 -0.015 0.000 1.031 96 N CA 2.222 55.244 53.050 -0.047 0.000 0.720 96 N CB -1.258 37.136 38.487 -0.154 0.000 0.930 96 N HN 2.474 nan 8.380 nan 0.000 0.543 97 G N -1.528 107.327 108.800 0.092 0.000 2.234 97 G HA2 -0.298 3.662 3.960 0.001 0.000 0.235 97 G HA3 -0.298 3.662 3.960 0.001 0.000 0.235 97 G C 0.513 175.641 174.900 0.379 0.000 0.997 97 G CA 0.434 45.638 45.100 0.173 0.000 0.623 97 G HN 0.387 nan 8.290 nan 0.000 0.514 98 W N 1.664 123.067 121.300 0.171 0.000 2.658 98 W HA 0.333 4.993 4.660 0.001 0.000 0.263 98 W C 2.159 178.809 176.519 0.218 0.000 1.274 98 W CA 1.198 58.724 57.345 0.300 0.000 1.343 98 W CB -0.385 29.297 29.460 0.370 0.000 1.106 98 W HN 0.547 nan 8.180 nan 0.000 0.615 99 E N 1.086 121.477 120.200 0.319 0.000 2.171 99 E HA -0.274 4.076 4.350 0.001 0.000 0.197 99 E C 1.920 178.558 176.600 0.062 0.000 0.997 99 E CA 1.927 58.425 56.400 0.163 0.000 0.810 99 E CB -0.848 28.905 29.700 0.089 0.000 0.738 99 E HN 0.309 nan 8.360 nan 0.000 0.467 100 K N 0.909 121.292 120.400 -0.029 0.000 2.211 100 K HA -0.204 4.116 4.320 0.001 0.000 0.204 100 K C 0.742 177.178 176.600 -0.272 0.000 1.047 100 K CA 1.479 57.654 56.287 -0.187 0.000 0.935 100 K CB -0.322 31.999 32.500 -0.298 0.000 0.728 100 K HN 0.329 nan 8.250 nan 0.000 0.452 101 H N 0.550 119.637 119.070 0.029 0.000 2.592 101 H HA 0.156 4.712 4.556 0.000 0.000 0.291 101 H C 0.266 175.600 175.328 0.011 0.000 1.052 101 H CA -0.057 55.982 56.048 -0.015 0.000 1.175 101 H CB -0.311 29.399 29.762 -0.087 0.000 1.378 101 H HN 0.253 nan 8.280 nan 0.000 0.576 102 M N 2.712 122.351 119.600 0.065 0.000 2.217 102 M HA 0.152 4.632 4.480 0.001 0.000 0.352 102 M C -2.176 174.137 176.300 0.021 0.000 1.376 102 M CA -1.331 53.993 55.300 0.040 0.000 1.107 102 M CB 0.653 33.260 32.600 0.012 0.000 1.723 102 M HN -0.073 nan 8.290 nan 0.000 0.461 103 P HA 0.081 nan 4.420 nan 0.000 0.267 103 P C -1.459 175.841 177.300 0.001 0.000 1.200 103 P CA 0.213 63.319 63.100 0.009 0.000 0.772 103 P CB 0.316 32.017 31.700 0.002 0.000 0.855 104 K N 2.245 122.647 120.400 0.003 0.000 2.172 104 K HA 0.255 4.575 4.320 0.001 0.000 0.276 104 K C 1.381 177.982 176.600 0.002 0.000 1.013 104 K CA -0.661 55.626 56.287 -0.000 0.000 0.913 104 K CB 0.840 33.340 32.500 -0.000 0.000 1.055 104 K HN 0.321 nan 8.250 nan 0.000 0.461 105 L N 1.721 122.945 121.223 0.002 0.000 2.058 105 L HA -0.372 3.968 4.340 0.001 0.000 0.226 105 L C 1.714 178.591 176.870 0.011 0.000 1.089 105 L CA 2.144 56.989 54.840 0.008 0.000 0.799 105 L CB -0.961 41.103 42.059 0.008 0.000 0.900 105 L HN 0.805 nan 8.230 nan 0.000 0.442 106 D N -1.547 118.858 120.400 0.008 0.000 2.351 106 D HA -0.213 4.427 4.640 0.001 0.000 0.216 106 D C 1.956 178.262 176.300 0.010 0.000 0.968 106 D CA 0.784 54.790 54.000 0.009 0.000 0.899 106 D CB -0.152 40.652 40.800 0.007 0.000 0.907 106 D HN 0.432 nan 8.370 nan 0.000 0.514 107 Q N -0.505 119.302 119.800 0.010 0.000 2.398 107 Q HA 0.206 4.547 4.340 0.001 0.000 0.204 107 Q C 0.150 176.159 176.000 0.016 0.000 0.932 107 Q CA 0.068 55.879 55.803 0.013 0.000 0.916 107 Q CB 0.341 29.087 28.738 0.013 0.000 1.024 107 Q HN 0.382 nan 8.270 nan 0.000 0.504 108 L N 2.241 123.474 121.223 0.016 0.000 2.305 108 L HA 0.313 4.653 4.340 0.001 0.000 0.281 108 L C -2.126 174.757 176.870 0.023 0.000 1.085 108 L CA -2.160 52.692 54.840 0.020 0.000 0.813 108 L CB 0.607 42.679 42.059 0.022 0.000 1.157 108 L HN -0.101 nan 8.230 nan 0.000 0.436 109 P HA 0.161 nan 4.420 nan 0.000 0.267 109 P C -0.779 176.534 177.300 0.022 0.000 1.201 109 P CA 0.258 63.371 63.100 0.021 0.000 0.775 109 P CB 0.509 32.222 31.700 0.022 0.000 0.854 110 I N 1.702 122.283 120.570 0.018 0.000 2.580 110 I HA 0.045 4.215 4.170 0.001 0.000 0.268 110 I C 0.782 176.906 176.117 0.013 0.000 1.261 110 I CA -0.210 61.102 61.300 0.020 0.000 1.115 110 I CB 1.141 39.157 38.000 0.026 0.000 1.387 110 I HN 0.179 nan 8.210 nan 0.000 0.474 111 K N 3.445 123.849 120.400 0.007 0.000 2.585 111 K HA 0.249 4.570 4.320 0.001 0.000 0.194 111 K C 1.053 177.653 176.600 -0.001 0.000 1.037 111 K CA 0.565 56.852 56.287 0.001 0.000 0.964 111 K CB -0.038 32.459 32.500 -0.006 0.000 0.787 111 K HN 0.837 nan 8.250 nan 0.000 0.488 112 G N 1.408 110.211 108.800 0.004 0.000 2.466 112 G HA2 -0.167 3.793 3.960 0.001 0.000 0.316 112 G HA3 -0.167 3.793 3.960 0.001 0.000 0.316 112 G C -1.584 173.316 174.900 -0.001 0.000 1.270 112 G CA -0.856 44.246 45.100 0.003 0.000 0.982 112 G HN 0.112 nan 8.290 nan 0.000 0.506 113 D N 0.408 120.805 120.400 -0.004 0.000 2.304 113 D HA 0.576 5.216 4.640 0.001 0.000 0.247 113 D C 0.475 176.756 176.300 -0.032 0.000 1.089 113 D CA 0.440 54.432 54.000 -0.013 0.000 0.910 113 D CB 1.236 42.031 40.800 -0.008 0.000 1.199 113 D HN 0.403 nan 8.370 nan 0.000 0.426 114 T N 1.616 116.138 114.554 -0.054 0.000 2.799 114 T HA 0.541 4.891 4.350 0.001 0.000 0.286 114 T C 0.178 174.842 174.700 -0.059 0.000 0.973 114 T CA -0.373 61.689 62.100 -0.062 0.000 1.035 114 T CB 0.332 69.147 68.868 -0.089 0.000 0.932 114 T HN 0.140 nan 8.240 nan 0.000 0.469 115 I N 4.338 124.876 120.570 -0.054 0.000 2.468 115 I HA 0.443 4.613 4.170 0.001 0.000 0.285 115 I C -0.677 175.399 176.117 -0.069 0.000 1.039 115 I CA -0.610 60.655 61.300 -0.057 0.000 1.074 115 I CB 1.700 39.672 38.000 -0.047 0.000 1.228 115 I HN 0.457 nan 8.210 nan 0.000 0.436 116 I N 5.115 125.636 120.570 -0.081 0.000 2.339 116 I HA 0.415 4.585 4.170 0.001 0.000 0.290 116 I C 1.135 177.169 176.117 -0.140 0.000 0.994 116 I CA -0.085 61.155 61.300 -0.100 0.000 1.191 116 I CB 1.636 39.584 38.000 -0.086 0.000 1.343 116 I HN 0.670 nan 8.210 nan 0.000 0.458 117 G N 5.823 114.518 108.800 -0.175 0.000 2.447 117 G HA2 0.094 4.054 3.960 0.001 0.000 0.269 117 G HA3 0.094 4.054 3.960 0.001 0.000 0.269 117 G C -0.069 174.608 174.900 -0.372 0.000 1.455 117 G CA -0.477 44.466 45.100 -0.261 0.000 1.061 117 G HN 0.632 nan 8.290 nan 0.000 0.545 118 N N -0.112 118.202 118.700 -0.643 0.000 2.456 118 N HA 0.248 4.988 4.740 0.001 0.000 0.296 118 N C -0.576 174.445 175.510 -0.815 0.000 1.102 118 N CA -0.295 52.217 53.050 -0.896 0.000 0.924 118 N CB 1.696 39.056 38.487 -1.877 0.000 1.186 118 N HN 0.530 nan 8.380 nan 0.000 0.492 119 D N -0.016 120.120 120.400 -0.439 0.000 2.772 119 D HA -0.159 4.481 4.640 0.001 0.000 0.233 119 D C -1.198 175.035 176.300 -0.111 0.000 1.143 119 D CA 0.529 54.449 54.000 -0.134 0.000 0.700 119 D CB -0.778 39.984 40.800 -0.062 0.000 1.076 119 D HN 0.147 nan 8.370 nan 0.000 0.430 120 V N 1.034 120.878 119.914 -0.117 0.000 2.439 120 V HA 0.409 4.530 4.120 0.001 0.000 0.282 120 V C 0.202 176.357 176.094 0.102 0.000 1.039 120 V CA -0.598 61.666 62.300 -0.059 0.000 0.913 120 V CB 1.368 33.119 31.823 -0.120 0.000 0.983 120 V HN 0.338 nan 8.190 nan 0.000 0.460 121 W N 7.490 128.747 121.300 -0.072 0.000 2.294 121 W HA 0.643 5.304 4.660 0.000 0.000 0.314 121 W C -0.915 175.572 176.519 -0.053 0.000 1.044 121 W CA -1.809 55.510 57.345 -0.044 0.000 1.284 121 W CB 0.760 30.217 29.460 -0.004 0.000 1.231 121 W HN 0.380 nan 8.180 nan 0.000 0.419 122 I N 7.221 127.837 120.570 0.076 0.000 2.330 122 I HA 0.355 4.525 4.170 0.001 0.000 0.289 122 I C 1.275 177.301 176.117 -0.151 0.000 1.001 122 I CA -0.741 60.486 61.300 -0.122 0.000 1.193 122 I CB 0.836 38.813 38.000 -0.039 0.000 1.345 122 I HN 0.572 nan 8.210 nan 0.000 0.461 123 G N 5.220 113.809 108.800 -0.352 0.000 2.712 123 G HA2 0.069 4.029 3.960 0.001 0.000 0.258 123 G HA3 0.069 4.029 3.960 0.001 0.000 0.258 123 G C -0.084 174.784 174.900 -0.053 0.000 1.241 123 G CA -0.505 44.454 45.100 -0.236 0.000 0.923 123 G HN 0.608 nan 8.290 nan 0.000 0.548 124 K N -0.022 120.374 120.400 -0.006 0.000 2.485 124 K HA -0.014 4.306 4.320 0.001 0.000 0.277 124 K C 0.029 176.639 176.600 0.016 0.000 0.990 124 K CA 0.306 56.610 56.287 0.028 0.000 0.994 124 K CB 0.150 32.670 32.500 0.034 0.000 0.906 124 K HN 0.520 nan 8.250 nan 0.000 0.488 125 D N 0.611 121.038 120.400 0.045 0.000 2.860 125 D HA -0.176 4.464 4.640 0.001 0.000 0.229 125 D C -0.377 175.934 176.300 0.018 0.000 1.169 125 D CA 0.657 54.680 54.000 0.039 0.000 0.737 125 D CB -1.187 39.628 40.800 0.025 0.000 1.080 125 D HN 0.148 nan 8.370 nan 0.000 0.424 126 V N 0.332 120.253 119.914 0.012 0.000 2.686 126 V HA 0.199 4.319 4.120 0.001 0.000 0.295 126 V C 0.953 177.049 176.094 0.002 0.000 1.055 126 V CA -0.386 61.907 62.300 -0.011 0.000 1.050 126 V CB 1.965 33.767 31.823 -0.035 0.000 0.984 126 V HN -0.058 nan 8.190 nan 0.000 0.482 127 V N 6.293 126.201 119.914 -0.010 0.000 2.384 127 V HA 0.458 4.578 4.120 0.001 0.000 0.287 127 V C -0.154 175.929 176.094 -0.019 0.000 1.020 127 V CA -0.365 61.930 62.300 -0.009 0.000 0.850 127 V CB 1.554 33.374 31.823 -0.006 0.000 0.987 127 V HN 0.639 nan 8.190 nan 0.000 0.436 128 I N 5.978 126.535 120.570 -0.022 0.000 2.328 128 I HA 0.338 4.509 4.170 0.001 0.000 0.287 128 I C 0.276 176.374 176.117 -0.032 0.000 1.012 128 I CA -0.281 61.001 61.300 -0.031 0.000 1.195 128 I CB 1.285 39.265 38.000 -0.034 0.000 1.350 128 I HN 0.438 nan 8.210 nan 0.000 0.464 129 M N 7.384 126.967 119.600 -0.029 0.000 2.103 129 M HA 0.318 4.798 4.480 0.001 0.000 0.291 129 M C -2.257 174.024 176.300 -0.033 0.000 1.216 129 M CA -2.264 53.021 55.300 -0.026 0.000 1.132 129 M CB -0.778 31.807 32.600 -0.024 0.000 1.396 129 M HN 0.137 nan 8.290 nan 0.000 0.479 130 P HA 0.269 nan 4.420 nan 0.000 0.275 130 P C 0.454 177.738 177.300 -0.027 0.000 1.228 130 P CA 0.216 63.297 63.100 -0.031 0.000 0.786 130 P CB 0.402 32.089 31.700 -0.021 0.000 0.927 131 G N 0.549 109.332 108.800 -0.029 0.000 2.160 131 G HA2 -0.188 3.773 3.960 0.001 0.000 0.251 131 G HA3 -0.188 3.773 3.960 0.001 0.000 0.251 131 G C -0.014 174.871 174.900 -0.025 0.000 1.008 131 G CA -0.144 44.942 45.100 -0.023 0.000 0.724 131 G HN 0.530 nan 8.290 nan 0.000 0.514 132 V N -0.019 119.875 119.914 -0.033 0.000 2.617 132 V HA 0.684 4.804 4.120 0.001 0.000 0.298 132 V C 0.452 176.523 176.094 -0.038 0.000 1.048 132 V CA -0.156 62.124 62.300 -0.034 0.000 0.964 132 V CB 1.890 33.691 31.823 -0.037 0.000 1.004 132 V HN 0.464 nan 8.190 nan 0.000 0.466 133 K N 4.611 124.990 120.400 -0.036 0.000 2.376 133 K HA 0.640 4.960 4.320 0.001 0.000 0.257 133 K C -1.439 175.133 176.600 -0.047 0.000 0.939 133 K CA -0.465 55.797 56.287 -0.041 0.000 0.809 133 K CB 1.369 33.850 32.500 -0.031 0.000 1.121 133 K HN 0.604 nan 8.250 nan 0.000 0.425 134 I N 4.163 124.695 120.570 -0.063 0.000 2.354 134 I HA 0.301 4.471 4.170 0.001 0.000 0.286 134 I C 0.717 176.777 176.117 -0.095 0.000 1.007 134 I CA -0.974 60.282 61.300 -0.075 0.000 1.167 134 I CB 1.731 39.682 38.000 -0.083 0.000 1.320 134 I HN 0.811 nan 8.210 nan 0.000 0.458 135 G N 4.852 113.603 108.800 -0.083 0.000 2.554 135 G HA2 0.052 4.012 3.960 0.001 0.000 0.238 135 G HA3 0.052 4.012 3.960 0.001 0.000 0.238 135 G C -0.058 174.731 174.900 -0.185 0.000 1.259 135 G CA -0.481 44.563 45.100 -0.094 0.000 0.843 135 G HN 0.602 nan 8.290 nan 0.000 0.582 136 D N 0.048 120.310 120.400 -0.229 0.000 2.443 136 D HA 0.214 4.854 4.640 0.001 0.000 0.234 136 D C 1.512 177.427 176.300 -0.642 0.000 1.172 136 D CA 1.518 55.253 54.000 -0.442 0.000 0.878 136 D CB 0.566 41.102 40.800 -0.439 0.000 1.204 136 D HN 0.868 nan 8.370 nan 0.000 0.453 137 G N 0.108 108.454 108.800 -0.758 0.000 2.175 137 G HA2 -0.231 3.729 3.960 0.001 0.000 0.265 137 G HA3 -0.231 3.729 3.960 0.001 0.000 0.265 137 G C 0.518 175.136 174.900 -0.470 0.000 0.979 137 G CA 0.652 45.182 45.100 -0.951 0.000 0.663 137 G HN 0.865 nan 8.290 nan 0.000 0.533 138 A N -0.619 122.025 122.820 -0.294 0.000 2.332 138 A HA 0.756 5.077 4.320 0.001 0.000 0.258 138 A C 0.277 177.823 177.584 -0.065 0.000 1.087 138 A CA 0.104 52.057 52.037 -0.139 0.000 0.802 138 A CB 0.530 19.457 19.000 -0.122 0.000 1.042 138 A HN 0.826 nan 8.150 nan 0.000 0.489 139 I N 1.280 121.811 120.570 -0.064 0.000 2.478 139 I HA 0.298 4.468 4.170 0.001 0.000 0.287 139 I C -1.030 174.956 176.117 -0.219 0.000 1.042 139 I CA -0.610 60.627 61.300 -0.105 0.000 1.067 139 I CB 2.067 40.040 38.000 -0.046 0.000 1.233 139 I HN 0.270 nan 8.210 nan 0.000 0.431 140 V N 5.642 125.373 119.914 -0.304 0.000 2.370 140 V HA 0.523 4.643 4.120 0.001 0.000 0.283 140 V C 0.639 176.502 176.094 -0.386 0.000 1.023 140 V CA -0.634 61.504 62.300 -0.270 0.000 0.857 140 V CB 1.480 33.190 31.823 -0.188 0.000 0.985 140 V HN 0.830 nan 8.190 nan 0.000 0.443 141 A N 4.300 126.939 122.820 -0.301 0.000 2.445 141 A HA 0.683 5.004 4.320 0.001 0.000 0.242 141 A C 0.882 178.336 177.584 -0.216 0.000 1.075 141 A CA 0.289 52.150 52.037 -0.292 0.000 0.777 141 A CB 0.244 19.129 19.000 -0.191 0.000 1.013 141 A HN 1.454 nan 8.150 nan 0.000 0.493 142 A N 2.288 124.992 122.820 -0.193 0.000 2.555 142 A HA 0.327 4.647 4.320 0.001 0.000 0.233 142 A C 0.980 178.519 177.584 -0.075 0.000 1.060 142 A CA 0.582 52.553 52.037 -0.109 0.000 0.759 142 A CB -0.364 18.598 19.000 -0.063 0.000 0.995 142 A HN 1.311 nan 8.150 nan 0.000 0.506 143 N N -0.357 118.314 118.700 -0.048 0.000 2.782 143 N HA -0.144 4.596 4.740 0.001 0.000 0.251 143 N C -0.238 175.248 175.510 -0.040 0.000 1.101 143 N CA 1.217 54.247 53.050 -0.033 0.000 0.764 143 N CB -1.481 36.991 38.487 -0.026 0.000 1.122 143 N HN 0.624 nan 8.380 nan 0.000 0.561 144 S N 0.082 115.749 115.700 -0.054 0.000 2.646 144 S HA 0.556 5.026 4.470 0.001 0.000 0.276 144 S C 0.573 175.149 174.600 -0.040 0.000 1.222 144 S CA -0.541 57.627 58.200 -0.053 0.000 1.014 144 S CB 2.793 65.949 63.200 -0.073 0.000 0.991 144 S HN 0.074 nan 8.310 nan 0.000 0.533 145 V N 2.913 122.806 119.914 -0.036 0.000 2.325 145 V HA 0.251 4.372 4.120 0.001 0.000 0.280 145 V C -0.535 175.540 176.094 -0.033 0.000 1.016 145 V CA -0.650 61.633 62.300 -0.029 0.000 0.818 145 V CB 1.315 33.124 31.823 -0.023 0.000 1.019 145 V HN 0.691 nan 8.190 nan 0.000 0.434 146 V N 6.505 126.397 119.914 -0.035 0.000 2.387 146 V HA 0.110 4.230 4.120 0.001 0.000 0.260 146 V C 1.067 177.142 176.094 -0.032 0.000 1.054 146 V CA 0.310 62.587 62.300 -0.037 0.000 0.967 146 V CB 1.146 32.943 31.823 -0.044 0.000 1.036 146 V HN 0.793 nan 8.190 nan 0.000 0.481 147 V N 2.003 121.900 119.914 -0.029 0.000 3.621 147 V HA 0.328 4.448 4.120 0.001 0.000 0.263 147 V C 0.642 176.722 176.094 -0.024 0.000 1.272 147 V CA 0.455 62.739 62.300 -0.025 0.000 1.080 147 V CB -0.364 31.445 31.823 -0.023 0.000 0.816 147 V HN 0.819 nan 8.190 nan 0.000 0.451 148 K N -0.340 120.045 120.400 -0.025 0.000 2.409 148 K HA 0.484 4.804 4.320 0.001 0.000 0.252 148 K C -1.532 175.053 176.600 -0.025 0.000 1.036 148 K CA -0.801 55.473 56.287 -0.022 0.000 0.871 148 K CB 1.395 33.884 32.500 -0.018 0.000 1.374 148 K HN -0.007 nan 8.250 nan 0.000 0.459 149 D N 0.921 121.308 120.400 -0.021 0.000 2.423 149 D HA 0.174 4.814 4.640 0.001 0.000 0.238 149 D C -0.293 175.993 176.300 -0.024 0.000 1.142 149 D CA 0.345 54.331 54.000 -0.023 0.000 0.884 149 D CB 0.477 41.267 40.800 -0.016 0.000 1.199 149 D HN 0.357 nan 8.370 nan 0.000 0.438 150 I N 1.580 122.133 120.570 -0.030 0.000 2.410 150 I HA 0.330 4.500 4.170 0.001 0.000 0.286 150 I C 0.385 176.488 176.117 -0.023 0.000 1.009 150 I CA -0.844 60.438 61.300 -0.031 0.000 1.111 150 I CB 1.600 39.572 38.000 -0.047 0.000 1.262 150 I HN 0.323 nan 8.210 nan 0.000 0.443 151 A N 8.211 131.028 122.820 -0.005 0.000 2.492 151 A HA 0.383 4.703 4.320 0.001 0.000 0.236 151 A C -2.402 175.195 177.584 0.022 0.000 1.078 151 A CA -0.771 51.276 52.037 0.017 0.000 0.773 151 A CB -0.567 18.453 19.000 0.034 0.000 1.023 151 A HN 0.411 nan 8.150 nan 0.000 0.504 152 P HA 0.177 nan 4.420 nan 0.000 0.266 152 P C -0.666 176.749 177.300 0.192 0.000 1.195 152 P CA 0.611 63.756 63.100 0.076 0.000 0.768 152 P CB -0.129 31.678 31.700 0.178 0.000 0.838 153 Y N -1.089 119.254 120.300 0.071 0.000 3.491 153 Y HA -0.227 4.324 4.550 0.000 0.000 0.215 153 Y C 0.521 176.415 175.900 -0.009 0.000 1.219 153 Y CA 0.373 58.517 58.100 0.072 0.000 1.485 153 Y CB -1.621 36.951 38.460 0.186 0.000 1.450 153 Y HN 0.351 nan 8.280 nan 0.000 0.603 154 M N 0.278 119.906 119.600 0.048 0.000 2.578 154 M HA 0.494 4.974 4.480 0.001 0.000 0.321 154 M C -0.418 175.863 176.300 -0.032 0.000 1.182 154 M CA -1.084 54.222 55.300 0.009 0.000 0.965 154 M CB 1.792 34.395 32.600 0.006 0.000 1.694 154 M HN 0.162 nan 8.290 nan 0.000 0.461 155 L N 2.169 123.366 121.223 -0.043 0.000 2.272 155 L HA 0.786 5.126 4.340 0.001 0.000 0.289 155 L C -0.779 176.051 176.870 -0.066 0.000 1.032 155 L CA 0.039 54.841 54.840 -0.065 0.000 0.810 155 L CB 0.961 42.983 42.059 -0.061 0.000 1.205 155 L HN 0.812 nan 8.230 nan 0.000 0.422 156 A N 3.107 125.874 122.820 -0.087 0.000 2.469 156 A HA 1.021 5.342 4.320 0.001 0.000 0.299 156 A C -0.404 177.123 177.584 -0.095 0.000 1.098 156 A CA 0.003 51.993 52.037 -0.078 0.000 0.737 156 A CB 1.696 20.654 19.000 -0.070 0.000 1.312 156 A HN 1.082 nan 8.150 nan 0.000 0.414 157 G N -1.481 107.274 108.800 -0.076 0.000 2.466 157 G HA2 0.811 4.771 3.960 0.001 0.000 0.291 157 G HA3 0.811 4.771 3.960 0.001 0.000 0.291 157 G C -0.070 174.796 174.900 -0.057 0.000 1.460 157 G CA 0.555 45.608 45.100 -0.078 0.000 0.791 157 G HN 2.668 nan 8.290 nan 0.000 0.505 158 G N -0.260 108.508 108.800 -0.053 0.000 2.566 158 G HA2 0.378 4.339 3.960 0.001 0.000 0.599 158 G HA3 0.378 4.339 3.960 0.001 0.000 0.599 158 G C -0.978 173.900 174.900 -0.036 0.000 1.292 158 G CA 0.141 45.218 45.100 -0.040 0.000 0.922 158 G HN 2.001 nan 8.290 nan 0.000 0.514 159 N N 1.120 119.803 118.700 -0.028 0.000 2.581 159 N HA 0.556 5.296 4.740 0.001 0.000 0.279 159 N C -2.119 173.378 175.510 -0.022 0.000 1.124 159 N CA -1.078 51.957 53.050 -0.025 0.000 0.833 159 N CB 1.422 39.897 38.487 -0.022 0.000 1.338 159 N HN 0.679 nan 8.380 nan 0.000 0.533 160 P HA 0.362 nan 4.420 nan 0.000 0.275 160 P C -0.482 176.800 177.300 -0.029 0.000 1.228 160 P CA -0.543 62.543 63.100 -0.025 0.000 0.786 160 P CB 0.866 32.553 31.700 -0.022 0.000 0.927 161 A N 3.141 125.941 122.820 -0.034 0.000 2.511 161 A HA 0.225 4.545 4.320 0.001 0.000 0.242 161 A C 0.235 177.798 177.584 -0.035 0.000 1.069 161 A CA 0.026 52.039 52.037 -0.040 0.000 0.763 161 A CB -0.479 18.491 19.000 -0.050 0.000 1.001 161 A HN 0.622 nan 8.150 nan 0.000 0.498 162 N N 0.856 119.534 118.700 -0.036 0.000 2.265 162 N HA 0.309 5.050 4.740 0.001 0.000 0.300 162 N C -1.124 174.367 175.510 -0.032 0.000 1.148 162 N CA -0.567 52.465 53.050 -0.029 0.000 0.772 162 N CB 1.559 40.032 38.487 -0.024 0.000 1.434 162 N HN 0.698 nan 8.380 nan 0.000 0.481 163 E N 1.110 121.295 120.200 -0.026 0.000 2.265 163 E HA 0.140 4.490 4.350 0.001 0.000 0.272 163 E C 0.727 177.314 176.600 -0.023 0.000 1.067 163 E CA 0.121 56.506 56.400 -0.025 0.000 0.900 163 E CB 0.846 30.537 29.700 -0.015 0.000 1.017 163 E HN 0.488 nan 8.360 nan 0.000 0.431 164 I N 2.995 123.547 120.570 -0.030 0.000 2.585 164 I HA 0.003 4.173 4.170 0.001 0.000 0.254 164 I C 0.831 176.935 176.117 -0.022 0.000 1.129 164 I CA 0.666 61.950 61.300 -0.027 0.000 1.455 164 I CB 0.304 38.283 38.000 -0.035 0.000 1.111 164 I HN 0.319 nan 8.210 nan 0.000 0.433 165 K N 0.376 120.761 120.400 -0.024 0.000 2.578 165 K HA 0.249 4.570 4.320 0.001 0.000 0.269 165 K C -1.266 175.320 176.600 -0.024 0.000 0.941 165 K CA -0.618 55.656 56.287 -0.022 0.000 0.847 165 K CB 1.591 34.075 32.500 -0.027 0.000 1.397 165 K HN -0.160 nan 8.250 nan 0.000 0.422 166 Q N 3.092 122.883 119.800 -0.014 0.000 2.288 166 Q HA 0.180 4.521 4.340 0.001 0.000 0.258 166 Q C 0.628 176.584 176.000 -0.072 0.000 0.957 166 Q CA -0.044 55.755 55.803 -0.007 0.000 0.919 166 Q CB 1.037 29.790 28.738 0.024 0.000 1.185 166 Q HN 0.531 nan 8.270 nan 0.000 0.408 167 R N 2.438 122.841 120.500 -0.161 0.000 2.073 167 R HA -0.058 4.283 4.340 0.001 0.000 0.234 167 R C 0.010 175.959 176.300 -0.585 0.000 1.134 167 R CA 1.321 57.144 56.100 -0.461 0.000 0.952 167 R CB 0.182 30.041 30.300 -0.734 0.000 0.850 167 R HN 0.447 nan 8.270 nan 0.000 0.433 168 F N -0.110 119.878 119.950 0.064 0.000 2.679 168 F HA 0.199 4.726 4.527 0.000 0.000 0.341 168 F C 0.285 176.091 175.800 0.010 0.000 1.095 168 F CA -1.582 56.427 58.000 0.015 0.000 1.004 168 F CB 0.507 39.482 39.000 -0.041 0.000 1.388 168 F HN -0.036 nan 8.300 nan 0.000 0.505 169 D N 0.339 120.871 120.400 0.219 0.000 2.329 169 D HA 0.040 4.680 4.640 0.001 0.000 0.246 169 D C 0.628 176.985 176.300 0.096 0.000 1.111 169 D CA -0.226 53.842 54.000 0.114 0.000 0.941 169 D CB 1.385 42.231 40.800 0.077 0.000 1.169 169 D HN 0.516 nan 8.370 nan 0.000 0.441 170 Q N 0.430 120.270 119.800 0.068 0.000 2.133 170 Q HA -0.204 4.137 4.340 0.001 0.000 0.208 170 Q C 1.245 177.265 176.000 0.035 0.000 0.991 170 Q CA 1.980 57.817 55.803 0.056 0.000 0.867 170 Q CB -0.200 28.565 28.738 0.045 0.000 0.911 170 Q HN 0.508 nan 8.270 nan 0.000 0.417 171 D N -1.568 118.843 120.400 0.020 0.000 2.183 171 D HA -0.084 4.556 4.640 0.001 0.000 0.203 171 D C 1.570 177.850 176.300 -0.032 0.000 0.969 171 D CA 1.532 55.531 54.000 -0.001 0.000 0.842 171 D CB -0.045 40.753 40.800 -0.003 0.000 0.957 171 D HN 0.296 nan 8.370 nan 0.000 0.484 172 T N 1.283 115.809 114.554 -0.047 0.000 2.821 172 T HA -0.041 4.309 4.350 0.001 0.000 0.267 172 T C 2.244 176.831 174.700 -0.188 0.000 1.046 172 T CA 0.358 62.373 62.100 -0.141 0.000 1.139 172 T CB -0.021 68.729 68.868 -0.198 0.000 0.871 172 T HN 0.131 nan 8.240 nan 0.000 0.454 173 I N 1.537 122.049 120.570 -0.096 0.000 2.179 173 I HA -0.214 3.957 4.170 0.001 0.000 0.242 173 I C 2.379 178.465 176.117 -0.052 0.000 1.088 173 I CA 1.349 62.577 61.300 -0.121 0.000 1.357 173 I CB -0.397 37.640 38.000 0.061 0.000 1.051 173 I HN 0.348 nan 8.210 nan 0.000 0.409 174 N N 0.010 118.709 118.700 -0.002 0.000 2.120 174 N HA -0.244 4.496 4.740 0.001 0.000 0.188 174 N C 1.862 177.371 175.510 -0.001 0.000 1.024 174 N CA 1.065 54.128 53.050 0.022 0.000 0.852 174 N CB -0.088 38.412 38.487 0.021 0.000 1.003 174 N HN 0.429 nan 8.380 nan 0.000 0.424 175 Q N 0.778 120.554 119.800 -0.040 0.000 2.084 175 Q HA -0.062 4.279 4.340 0.001 0.000 0.202 175 Q C 2.182 178.147 176.000 -0.059 0.000 0.978 175 Q CA 0.981 56.756 55.803 -0.047 0.000 0.844 175 Q CB -0.009 28.688 28.738 -0.068 0.000 0.898 175 Q HN 0.386 nan 8.270 nan 0.000 0.426 176 L N 0.099 121.262 121.223 -0.100 0.000 2.083 176 L HA -0.206 4.134 4.340 0.001 0.000 0.209 176 L C 2.170 179.048 176.870 0.013 0.000 1.083 176 L CA 0.889 55.685 54.840 -0.074 0.000 0.752 176 L CB -0.302 41.633 42.059 -0.207 0.000 0.899 176 L HN 0.279 nan 8.230 nan 0.000 0.433 177 L N -0.705 120.578 121.223 0.099 0.000 2.201 177 L HA -0.187 4.153 4.340 0.001 0.000 0.212 177 L C 1.938 178.835 176.870 0.045 0.000 1.105 177 L CA 0.819 55.760 54.840 0.169 0.000 0.775 177 L CB -0.424 41.750 42.059 0.192 0.000 0.913 177 L HN 0.252 nan 8.230 nan 0.000 0.440 178 D N -0.127 120.275 120.400 0.003 0.000 2.183 178 D HA -0.037 4.603 4.640 0.001 0.000 0.205 178 D C 2.304 178.575 176.300 -0.048 0.000 0.962 178 D CA 0.928 54.923 54.000 -0.009 0.000 0.849 178 D CB 0.141 40.944 40.800 0.005 0.000 0.978 178 D HN 0.246 nan 8.370 nan 0.000 0.488 179 I N 0.623 121.140 120.570 -0.089 0.000 2.252 179 I HA -0.163 4.008 4.170 0.001 0.000 0.245 179 I C 0.347 176.266 176.117 -0.329 0.000 1.102 179 I CA 0.591 61.838 61.300 -0.089 0.000 1.385 179 I CB -0.216 37.749 38.000 -0.058 0.000 1.064 179 I HN -0.086 nan 8.210 nan 0.000 0.414 180 K N 1.686 121.646 120.400 -0.733 0.000 4.007 180 K HA -0.205 4.116 4.320 0.001 0.000 0.279 180 K C 0.656 176.278 176.600 -1.630 0.000 0.919 180 K CA 0.496 55.911 56.287 -1.454 0.000 0.800 180 K CB -1.297 30.759 32.500 -0.739 0.000 1.572 180 K HN 0.713 nan 8.250 nan 0.000 0.443 181 W N 0.095 120.330 121.300 -1.775 0.000 2.465 181 W HA -0.167 4.493 4.660 0.001 0.000 0.268 181 W C 1.037 176.831 176.519 -1.210 0.000 1.242 181 W CA 1.029 57.037 57.345 -2.230 0.000 1.248 181 W CB -1.007 27.379 29.460 -1.790 0.000 1.118 181 W HN 0.569 nan 8.180 nan 0.000 0.587 182 W N 1.635 122.232 121.300 -1.171 0.000 2.699 182 W HA 0.128 4.788 4.660 0.000 0.000 0.249 182 W C 1.034 177.468 176.519 -0.141 0.000 1.280 182 W CA 0.637 57.545 57.345 -0.729 0.000 1.345 182 W CB -1.663 27.297 29.460 -0.833 0.000 1.128 182 W HN -0.263 nan 8.180 nan 0.000 0.642 183 N N -0.532 118.048 118.700 -0.200 0.000 2.280 183 N HA 0.001 4.742 4.740 0.001 0.000 0.192 183 N C -0.356 175.291 175.510 0.227 0.000 1.109 183 N CA -0.040 53.056 53.050 0.076 0.000 0.855 183 N CB -0.250 38.246 38.487 0.015 0.000 0.974 183 N HN -0.005 nan 8.380 nan 0.000 0.482 184 W N 2.568 123.912 121.300 0.074 0.000 2.184 184 W HA 0.323 4.984 4.660 0.000 0.000 0.338 184 W C -1.754 174.839 176.519 0.124 0.000 1.257 184 W CA -2.495 54.898 57.345 0.080 0.000 1.243 184 W CB -0.658 28.851 29.460 0.082 0.000 1.122 184 W HN -0.069 nan 8.180 nan 0.000 0.585 185 P HA -0.039 nan 4.420 nan 0.000 0.267 185 P C 1.160 178.614 177.300 0.256 0.000 1.200 185 P CA 0.198 63.429 63.100 0.219 0.000 0.772 185 P CB 0.917 32.693 31.700 0.125 0.000 0.855 186 I N 1.535 122.252 120.570 0.246 0.000 2.264 186 I HA -0.333 3.838 4.170 0.001 0.000 0.248 186 I C 1.181 177.397 176.117 0.164 0.000 1.111 186 I CA 1.761 63.203 61.300 0.236 0.000 1.382 186 I CB -0.191 37.954 38.000 0.241 0.000 1.060 186 I HN 0.316 nan 8.210 nan 0.000 0.418 187 D N 0.876 121.352 120.400 0.126 0.000 2.133 187 D HA -0.273 4.367 4.640 0.001 0.000 0.192 187 D C 2.063 178.401 176.300 0.063 0.000 1.001 187 D CA 1.914 55.960 54.000 0.077 0.000 0.844 187 D CB -0.230 40.600 40.800 0.050 0.000 0.944 187 D HN 0.405 nan 8.370 nan 0.000 0.447 188 I N 0.033 120.644 120.570 0.069 0.000 2.439 188 I HA -0.157 4.014 4.170 0.001 0.000 0.251 188 I C 2.107 178.313 176.117 0.150 0.000 1.139 188 I CA 0.583 61.897 61.300 0.023 0.000 1.438 188 I CB -0.086 37.840 38.000 -0.123 0.000 1.085 188 I HN 0.042 nan 8.210 nan 0.000 0.427 189 I N 0.730 121.460 120.570 0.267 0.000 2.252 189 I HA -0.289 3.882 4.170 0.001 0.000 0.245 189 I C 2.216 178.385 176.117 0.087 0.000 1.102 189 I CA 1.179 62.638 61.300 0.265 0.000 1.385 189 I CB -0.453 37.688 38.000 0.236 0.000 1.064 189 I HN 0.273 nan 8.210 nan 0.000 0.414 190 N N 0.865 119.607 118.700 0.069 0.000 2.205 190 N HA -0.204 4.536 4.740 0.001 0.000 0.186 190 N C 1.478 176.992 175.510 0.005 0.000 1.015 190 N CA 1.337 54.403 53.050 0.025 0.000 0.862 190 N CB -0.196 38.315 38.487 0.039 0.000 0.986 190 N HN 0.485 nan 8.380 nan 0.000 0.429 191 E N -0.260 119.947 120.200 0.012 0.000 2.502 191 E HA 0.101 4.452 4.350 0.001 0.000 0.194 191 E C 0.267 176.858 176.600 -0.015 0.000 1.062 191 E CA 0.132 56.527 56.400 -0.008 0.000 0.867 191 E CB 0.200 29.889 29.700 -0.018 0.000 0.888 191 E HN 0.333 nan 8.360 nan 0.000 0.510 192 N N -0.025 118.672 118.700 -0.005 0.000 2.160 192 N HA 0.151 4.891 4.740 0.001 0.000 0.226 192 N C 1.236 176.682 175.510 -0.106 0.000 1.256 192 N CA 0.030 53.069 53.050 -0.018 0.000 0.890 192 N CB 0.750 39.291 38.487 0.090 0.000 1.116 192 N HN 0.111 nan 8.380 nan 0.000 0.517 193 I N 1.202 121.696 120.570 -0.127 0.000 2.236 193 I HA -0.297 3.873 4.170 0.001 0.000 0.249 193 I C 1.591 177.585 176.117 -0.204 0.000 1.102 193 I CA 1.453 62.627 61.300 -0.210 0.000 1.365 193 I CB 0.039 37.950 38.000 -0.147 0.000 1.051 193 I HN -0.009 nan 8.210 nan 0.000 0.420 194 D N 0.588 120.907 120.400 -0.134 0.000 2.183 194 D HA -0.108 4.532 4.640 0.001 0.000 0.203 194 D C 2.151 178.377 176.300 -0.122 0.000 0.969 194 D CA 1.049 54.981 54.000 -0.113 0.000 0.842 194 D CB -0.008 40.747 40.800 -0.075 0.000 0.957 194 D HN 0.361 nan 8.370 nan 0.000 0.484 195 K N 0.123 120.448 120.400 -0.125 0.000 2.228 195 K HA 0.078 4.398 4.320 0.001 0.000 0.202 195 K C 2.144 178.630 176.600 -0.190 0.000 1.051 195 K CA 0.269 56.484 56.287 -0.119 0.000 0.960 195 K CB 0.329 32.783 32.500 -0.076 0.000 0.743 195 K HN 0.107 nan 8.250 nan 0.000 0.458 196 I N 0.987 121.373 120.570 -0.307 0.000 2.439 196 I HA -0.227 3.943 4.170 0.001 0.000 0.251 196 I C 1.917 177.804 176.117 -0.384 0.000 1.139 196 I CA 1.001 61.973 61.300 -0.547 0.000 1.438 196 I CB 0.026 37.413 38.000 -1.022 0.000 1.085 196 I HN 0.104 nan 8.210 nan 0.000 0.427 197 L N 0.581 121.643 121.223 -0.269 0.000 2.156 197 L HA -0.163 4.177 4.340 0.001 0.000 0.208 197 L C 1.584 178.406 176.870 -0.079 0.000 1.095 197 L CA 1.100 55.847 54.840 -0.154 0.000 0.770 197 L CB -0.431 41.550 42.059 -0.129 0.000 0.914 197 L HN 0.416 nan 8.230 nan 0.000 0.439 198 D N -3.459 116.889 120.400 -0.087 0.000 2.398 198 D HA -0.035 4.605 4.640 0.001 0.000 0.210 198 D C 0.645 176.905 176.300 -0.066 0.000 1.094 198 D CA -0.142 53.830 54.000 -0.048 0.000 0.839 198 D CB -0.010 40.763 40.800 -0.044 0.000 0.963 198 D HN -0.015 nan 8.370 nan 0.000 0.506 199 N N -0.512 118.123 118.700 -0.109 0.000 2.965 199 N HA -0.218 4.522 4.740 0.001 0.000 0.232 199 N C 0.892 176.317 175.510 -0.142 0.000 0.913 199 N CA 1.165 54.120 53.050 -0.158 0.000 0.981 199 N CB -1.819 36.531 38.487 -0.228 0.000 1.077 199 N HN 0.366 nan 8.380 nan 0.000 0.589 200 S N -0.772 114.865 115.700 -0.105 0.000 2.547 200 S HA 0.024 4.495 4.470 0.001 0.000 0.235 200 S C 1.824 176.384 174.600 -0.067 0.000 0.980 200 S CA 0.782 58.935 58.200 -0.079 0.000 0.941 200 S CB -0.084 63.079 63.200 -0.062 0.000 0.763 200 S HN 0.435 nan 8.310 nan 0.000 0.532 201 I N 1.226 121.749 120.570 -0.078 0.000 2.361 201 I HA -0.079 4.091 4.170 0.001 0.000 0.251 201 I C 2.034 178.148 176.117 -0.006 0.000 1.133 201 I CA 1.086 62.370 61.300 -0.026 0.000 1.413 201 I CB -0.122 37.846 38.000 -0.054 0.000 1.073 201 I HN 0.316 nan 8.210 nan 0.000 0.424 202 I N 0.441 120.975 120.570 -0.059 0.000 2.179 202 I HA -0.337 3.834 4.170 0.001 0.000 0.242 202 I C 3.089 179.182 176.117 -0.040 0.000 1.088 202 I CA 1.636 62.900 61.300 -0.059 0.000 1.357 202 I CB -0.808 37.119 38.000 -0.122 0.000 1.051 202 I HN 0.207 nan 8.210 nan 0.000 0.409 203 R N 1.155 121.626 120.500 -0.049 0.000 2.091 203 R HA -0.188 4.153 4.340 0.001 0.000 0.238 203 R C 1.889 178.176 176.300 -0.022 0.000 1.136 203 R CA 1.915 57.993 56.100 -0.037 0.000 0.959 203 R CB -1.584 28.692 30.300 -0.040 0.000 0.856 203 R HN 0.578 nan 8.270 nan 0.000 0.437 204 E N 0.445 120.635 120.200 -0.016 0.000 2.072 204 E HA -0.071 4.280 4.350 0.001 0.000 0.190 204 E C 2.092 178.690 176.600 -0.002 0.000 0.982 204 E CA 1.332 57.725 56.400 -0.012 0.000 0.803 204 E CB -0.224 29.469 29.700 -0.012 0.000 0.755 204 E HN 0.397 nan 8.360 nan 0.000 0.453 205 V N 1.557 121.487 119.914 0.026 0.000 2.719 205 V HA -0.155 3.965 4.120 0.001 0.000 0.252 205 V C 2.627 178.735 176.094 0.023 0.000 1.065 205 V CA 1.529 63.855 62.300 0.042 0.000 1.086 205 V CB -0.552 31.356 31.823 0.141 0.000 0.700 205 V HN 0.333 nan 8.190 nan 0.000 0.467 206 I N -1.645 118.931 120.570 0.010 0.000 2.400 206 I HA 0.336 4.506 4.170 0.001 0.000 0.248 206 I C 1.493 177.606 176.117 -0.007 0.000 1.109 206 I CA 1.685 62.985 61.300 -0.000 0.000 1.425 206 I CB -0.979 37.014 38.000 -0.011 0.000 1.094 206 I HN 0.448 nan 8.210 nan 0.000 0.425 207 W N 0.000 121.293 121.300 -0.011 0.000 2.388 207 W HA 0.000 4.660 4.660 0.001 0.000 0.303 207 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 207 W CB 0.000 29.451 29.460 -0.015 0.000 1.126 207 W HN 0.000 nan 8.180 nan 0.000 0.535