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 1kk5_1_D 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 IIREVI 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 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 G N 3.485 112.337 108.800 0.086 0.000 2.828 2 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.463 2 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.463 2 G C -2.949 172.052 174.900 0.169 0.000 1.394 2 G CA -0.585 44.586 45.100 0.119 0.000 0.862 2 G HN 0.569 nan 8.290 nan 0.000 0.540 3 P HA 0.383 nan 4.420 nan 0.000 0.279 3 P C -0.648 176.868 177.300 0.360 0.000 1.276 3 P CA -0.823 62.452 63.100 0.291 0.000 0.801 3 P CB 0.742 32.641 31.700 0.332 0.000 1.127 4 N N 1.271 120.146 118.700 0.292 0.000 2.420 4 N HA 0.109 4.849 4.740 -0.000 0.000 0.249 4 N C -1.593 174.027 175.510 0.182 0.000 1.033 4 N CA -2.148 51.020 53.050 0.196 0.000 0.944 4 N CB 0.727 39.293 38.487 0.132 0.000 1.113 4 N HN 0.113 nan 8.380 nan 0.000 0.502 5 P HA -0.168 nan 4.420 nan 0.000 0.218 5 P C 1.335 178.498 177.300 -0.229 0.000 1.146 5 P CA 1.141 63.841 63.100 -0.667 0.000 0.820 5 P CB 0.285 31.307 31.700 -1.131 0.000 0.778 6 M N -0.900 118.661 119.600 -0.064 0.000 2.319 6 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 6 M C 1.048 177.405 176.300 0.095 0.000 1.068 6 M CA 0.544 55.845 55.300 0.002 0.000 1.118 6 M CB -1.251 31.349 32.600 0.001 0.000 1.395 6 M HN -0.082 nan 8.290 nan 0.000 0.435 7 K N 1.106 121.607 120.400 0.168 0.000 2.419 7 K HA 0.016 4.336 4.320 -0.000 0.000 0.282 7 K C 1.184 177.878 176.600 0.156 0.000 1.056 7 K CA -0.090 56.292 56.287 0.158 0.000 1.035 7 K CB 0.630 33.218 32.500 0.147 0.000 0.921 7 K HN 0.234 nan 8.250 nan 0.000 0.472 8 M N 2.431 122.084 119.600 0.088 0.000 2.144 8 M HA -0.202 4.277 4.480 -0.000 0.000 0.260 8 M C -0.036 176.088 176.300 -0.292 0.000 1.067 8 M CA 1.776 57.048 55.300 -0.046 0.000 1.095 8 M CB 0.049 32.639 32.600 -0.017 0.000 1.365 8 M HN 0.478 nan 8.290 nan 0.000 0.406 9 Y N -1.509 118.774 120.300 -0.028 0.000 2.842 9 Y HA 0.247 4.797 4.550 -0.000 0.000 0.334 9 Y C -0.914 174.879 175.900 -0.179 0.000 1.019 9 Y CA -1.423 56.617 58.100 -0.101 0.000 1.258 9 Y CB -0.160 38.269 38.460 -0.052 0.000 1.106 9 Y HN -0.054 nan 8.280 nan 0.000 0.545 10 P HA -0.217 nan 4.420 nan 0.000 0.212 10 P C 0.460 177.666 177.300 -0.157 0.000 1.174 10 P CA 1.610 64.459 63.100 -0.419 0.000 0.934 10 P CB 0.075 31.188 31.700 -0.979 0.000 0.791 11 I N -0.411 120.073 120.570 -0.143 0.000 2.588 11 I HA 0.134 4.304 4.170 -0.000 0.000 0.283 11 I C 0.888 176.992 176.117 -0.022 0.000 1.119 11 I CA 0.094 61.352 61.300 -0.071 0.000 1.419 11 I CB 1.066 39.017 38.000 -0.082 0.000 1.394 11 I HN 0.202 nan 8.210 nan 0.000 0.562 12 E N 4.188 124.375 120.200 -0.021 0.000 2.354 12 E HA 0.217 4.567 4.350 -0.000 0.000 0.269 12 E C 0.628 177.209 176.600 -0.031 0.000 1.036 12 E CA 0.279 56.667 56.400 -0.019 0.000 0.876 12 E CB 0.745 30.436 29.700 -0.014 0.000 1.009 12 E HN 0.900 nan 8.360 nan 0.000 0.416 13 G N 3.963 112.736 108.800 -0.045 0.000 2.372 13 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.297 13 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.297 13 G C -0.239 174.632 174.900 -0.049 0.000 1.005 13 G CA 0.767 45.835 45.100 -0.053 0.000 1.173 13 G HN 0.489 nan 8.290 nan 0.000 0.511 14 N N -0.463 118.203 118.700 -0.057 0.000 2.976 14 N HA 0.089 4.829 4.740 -0.000 0.000 0.249 14 N C 0.434 175.950 175.510 0.011 0.000 1.258 14 N CA -0.679 52.356 53.050 -0.024 0.000 0.864 14 N CB 0.555 39.037 38.487 -0.009 0.000 1.551 14 N HN 0.156 nan 8.380 nan 0.000 0.607 15 K N 1.112 121.491 120.400 -0.034 0.000 2.500 15 K HA 0.156 4.476 4.320 -0.000 0.000 0.206 15 K C 0.619 177.396 176.600 0.296 0.000 1.034 15 K CA -0.140 56.145 56.287 -0.004 0.000 1.179 15 K CB 0.561 32.934 32.500 -0.212 0.000 0.884 15 K HN 0.335 nan 8.250 nan 0.000 0.493 16 S N 0.110 115.920 115.700 0.184 0.000 2.433 16 S HA 0.073 4.543 4.470 -0.000 0.000 0.216 16 S C 0.724 175.367 174.600 0.072 0.000 1.031 16 S CA -0.069 58.194 58.200 0.104 0.000 0.931 16 S CB 0.411 63.627 63.200 0.028 0.000 0.875 16 S HN -0.012 nan 8.310 nan 0.000 0.553 17 V N 4.149 124.088 119.914 0.042 0.000 2.637 17 V HA 0.329 4.449 4.120 -0.000 0.000 0.296 17 V C -0.151 175.914 176.094 -0.048 0.000 1.046 17 V CA 0.165 62.465 62.300 -0.001 0.000 1.066 17 V CB 0.637 32.397 31.823 -0.104 0.000 0.968 17 V HN 0.626 nan 8.190 nan 0.000 0.483 18 Q N 4.047 123.817 119.800 -0.050 0.000 2.353 18 Q HA 0.436 4.776 4.340 -0.000 0.000 0.275 18 Q C -1.551 174.445 176.000 -0.005 0.000 1.029 18 Q CA -0.776 54.899 55.803 -0.214 0.000 0.848 18 Q CB 1.568 30.109 28.738 -0.329 0.000 1.390 18 Q HN 0.527 nan 8.270 nan 0.000 0.401 19 F N 2.817 122.718 119.950 -0.082 0.000 2.466 19 F HA 0.159 4.685 4.527 -0.000 0.000 0.363 19 F C 1.592 177.354 175.800 -0.064 0.000 1.109 19 F CA -0.586 57.388 58.000 -0.042 0.000 1.161 19 F CB 0.616 39.572 39.000 -0.073 0.000 1.117 19 F HN 0.586 nan 8.300 nan 0.000 0.539 20 I N 3.260 123.932 120.570 0.171 0.000 2.118 20 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 20 I C 2.649 178.790 176.117 0.040 0.000 1.070 20 I CA 1.348 62.690 61.300 0.070 0.000 1.327 20 I CB -0.376 37.625 38.000 0.002 0.000 1.034 20 I HN 0.614 nan 8.210 nan 0.000 0.405 21 K N 0.758 121.146 120.400 -0.021 0.000 2.077 21 K HA -0.233 4.087 4.320 -0.000 0.000 0.213 21 K C -0.499 176.085 176.600 -0.028 0.000 1.051 21 K CA 2.387 58.641 56.287 -0.055 0.000 0.929 21 K CB -1.201 31.213 32.500 -0.143 0.000 0.715 21 K HN 0.229 nan 8.250 nan 0.000 0.451 22 P HA -0.137 nan 4.420 nan 0.000 0.216 22 P C 1.455 178.762 177.300 0.011 0.000 1.150 22 P CA 1.390 64.491 63.100 0.001 0.000 0.837 22 P CB -0.092 31.623 31.700 0.024 0.000 0.786 23 I N -1.502 119.080 120.570 0.020 0.000 2.235 23 I HA -0.140 4.030 4.170 -0.000 0.000 0.241 23 I C 2.525 178.656 176.117 0.022 0.000 1.085 23 I CA 1.062 62.377 61.300 0.025 0.000 1.378 23 I CB -0.732 37.291 38.000 0.039 0.000 1.076 23 I HN -0.158 nan 8.210 nan 0.000 0.415 24 L N 0.532 121.772 121.223 0.029 0.000 2.027 24 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 24 L C 2.595 179.470 176.870 0.008 0.000 1.074 24 L CA 1.451 56.302 54.840 0.018 0.000 0.745 24 L CB -0.776 41.303 42.059 0.033 0.000 0.898 24 L HN 0.346 nan 8.230 nan 0.000 0.433 25 E N 1.332 121.533 120.200 0.001 0.000 2.164 25 E HA -0.327 4.023 4.350 -0.000 0.000 0.206 25 E C 1.862 178.463 176.600 0.001 0.000 1.032 25 E CA 2.364 58.762 56.400 -0.004 0.000 0.832 25 E CB -0.006 29.686 29.700 -0.013 0.000 0.742 25 E HN 0.438 nan 8.360 nan 0.000 0.460 26 K N 0.721 121.122 120.400 0.003 0.000 2.720 26 K HA 0.026 4.346 4.320 -0.000 0.000 0.206 26 K C 0.540 177.141 176.600 0.002 0.000 1.000 26 K CA 0.811 57.100 56.287 0.003 0.000 1.067 26 K CB -0.708 31.796 32.500 0.006 0.000 0.861 26 K HN 0.104 nan 8.250 nan 0.000 0.492 27 L N -0.317 120.908 121.223 0.005 0.000 2.354 27 L HA 0.413 4.753 4.340 -0.000 0.000 0.264 27 L C -0.152 176.723 176.870 0.008 0.000 1.008 27 L CA -0.922 53.922 54.840 0.007 0.000 0.819 27 L CB 2.415 44.487 42.059 0.022 0.000 1.339 27 L HN 0.331 nan 8.230 nan 0.000 0.420 28 E N 1.394 121.589 120.200 -0.008 0.000 2.277 28 E HA 0.147 4.497 4.350 -0.000 0.000 0.274 28 E C -0.358 176.242 176.600 0.000 0.000 1.022 28 E CA -0.349 56.040 56.400 -0.018 0.000 0.853 28 E CB 0.694 30.366 29.700 -0.047 0.000 1.086 28 E HN 0.505 nan 8.360 nan 0.000 0.397 29 N N 0.700 119.414 118.700 0.023 0.000 2.735 29 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 29 N C -1.564 174.053 175.510 0.177 0.000 1.083 29 N CA 0.620 53.717 53.050 0.079 0.000 0.703 29 N CB -0.925 37.589 38.487 0.044 0.000 1.005 29 N HN 0.121 nan 8.380 nan 0.000 0.550 30 V N 0.245 120.219 119.914 0.101 0.000 2.612 30 V HA 0.309 4.429 4.120 -0.000 0.000 0.301 30 V C -0.162 175.944 176.094 0.020 0.000 1.059 30 V CA -0.634 61.707 62.300 0.067 0.000 0.886 30 V CB 2.375 34.241 31.823 0.072 0.000 1.007 30 V HN 0.073 nan 8.190 nan 0.000 0.426 31 E N 3.131 123.331 120.200 -0.001 0.000 2.199 31 E HA 0.782 5.132 4.350 -0.000 0.000 0.269 31 E C -1.432 175.150 176.600 -0.030 0.000 0.899 31 E CA -0.558 55.832 56.400 -0.016 0.000 0.772 31 E CB 2.724 32.414 29.700 -0.017 0.000 1.155 31 E HN 0.442 nan 8.360 nan 0.000 0.408 32 V N 1.765 121.654 119.914 -0.041 0.000 2.709 32 V HA 0.528 4.648 4.120 -0.000 0.000 0.308 32 V C 0.491 176.529 176.094 -0.092 0.000 1.062 32 V CA -1.022 61.243 62.300 -0.058 0.000 0.901 32 V CB 1.995 33.793 31.823 -0.041 0.000 1.003 32 V HN 0.807 nan 8.190 nan 0.000 0.425 33 G N 1.793 110.524 108.800 -0.114 0.000 2.636 33 G HA2 0.328 4.288 3.960 -0.000 0.000 0.246 33 G HA3 0.328 4.288 3.960 -0.000 0.000 0.246 33 G C 0.734 175.494 174.900 -0.234 0.000 1.216 33 G CA -0.160 44.851 45.100 -0.148 0.000 0.854 33 G HN 0.775 nan 8.290 nan 0.000 0.572 34 E N 0.612 120.628 120.200 -0.308 0.000 2.023 34 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 34 E C 1.378 177.449 176.600 -0.883 0.000 1.003 34 E CA 1.586 57.651 56.400 -0.558 0.000 0.809 34 E CB -0.357 28.976 29.700 -0.612 0.000 0.755 34 E HN 0.690 nan 8.360 nan 0.000 0.449 35 Y N 1.460 121.306 120.300 -0.758 0.000 2.495 35 Y HA 0.185 4.734 4.550 -0.000 0.000 0.293 35 Y C 0.514 176.183 175.900 -0.385 0.000 1.186 35 Y CA -0.214 57.357 58.100 -0.880 0.000 1.266 35 Y CB 0.339 38.153 38.460 -1.076 0.000 1.101 35 Y HN -0.218 nan 8.280 nan 0.000 0.517 36 S N 1.463 117.063 115.700 -0.166 0.000 2.510 36 S HA 0.190 4.660 4.470 -0.000 0.000 0.279 36 S C -0.449 174.248 174.600 0.161 0.000 1.284 36 S CA -0.508 57.696 58.200 0.006 0.000 1.059 36 S CB -0.342 62.805 63.200 -0.087 0.000 0.901 36 S HN 0.450 nan 8.310 nan 0.000 0.491 37 Y N 1.574 121.952 120.300 0.129 0.000 2.650 37 Y HA 0.797 5.347 4.550 0.000 0.000 0.331 37 Y C -1.032 174.884 175.900 0.027 0.000 1.082 37 Y CA -1.716 56.474 58.100 0.149 0.000 1.171 37 Y CB 0.841 39.417 38.460 0.193 0.000 1.326 37 Y HN 0.518 nan 8.280 nan 0.000 0.513 38 Y N 1.250 121.479 120.300 -0.119 0.000 2.386 38 Y HA 0.350 4.900 4.550 -0.000 0.000 0.334 38 Y C -1.546 174.361 175.900 0.011 0.000 1.002 38 Y CA -1.645 56.270 58.100 -0.309 0.000 1.068 38 Y CB 1.522 39.670 38.460 -0.519 0.000 1.203 38 Y HN 0.815 nan 8.280 nan 0.000 0.443 39 D N 4.219 124.302 120.400 -0.530 0.000 2.393 39 D HA 0.110 4.750 4.640 -0.000 0.000 0.232 39 D C -0.262 175.566 176.300 -0.787 0.000 1.192 39 D CA 0.492 54.268 54.000 -0.373 0.000 0.882 39 D CB 0.934 41.665 40.800 -0.114 0.000 1.038 39 D HN 0.528 nan 8.370 nan 0.000 0.499 40 S N 3.298 118.676 115.700 -0.538 0.000 2.552 40 S HA -0.048 4.422 4.470 -0.000 0.000 0.289 40 S C 1.290 175.798 174.600 -0.155 0.000 1.304 40 S CA -0.077 57.928 58.200 -0.325 0.000 1.063 40 S CB 0.837 64.040 63.200 0.005 0.000 0.848 40 S HN 0.549 nan 8.310 nan 0.000 0.499 41 K N 3.368 123.749 120.400 -0.031 0.000 2.044 41 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 41 K C 0.660 177.281 176.600 0.036 0.000 1.045 41 K CA 1.102 57.401 56.287 0.020 0.000 0.951 41 K CB 0.051 32.601 32.500 0.082 0.000 0.738 41 K HN 0.621 nan 8.250 nan 0.000 0.443 42 N N -1.242 117.497 118.700 0.064 0.000 2.305 42 N HA 0.156 4.895 4.740 -0.000 0.000 0.248 42 N C -0.326 175.223 175.510 0.066 0.000 1.290 42 N CA 0.690 53.772 53.050 0.054 0.000 0.873 42 N CB 1.822 40.339 38.487 0.051 0.000 1.261 42 N HN 0.441 nan 8.380 nan 0.000 0.504 43 G N 1.446 110.296 108.800 0.085 0.000 2.176 43 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.232 43 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.232 43 G C 0.035 175.024 174.900 0.148 0.000 0.986 43 G CA 0.077 45.242 45.100 0.107 0.000 0.643 43 G HN 0.427 nan 8.290 nan 0.000 0.522 44 E N 1.797 122.095 120.200 0.164 0.000 2.390 44 E HA 0.458 4.808 4.350 -0.000 0.000 0.261 44 E C 0.489 177.242 176.600 0.254 0.000 1.076 44 E CA 0.440 56.946 56.400 0.177 0.000 0.905 44 E CB 0.565 30.355 29.700 0.150 0.000 0.984 44 E HN 0.650 nan 8.360 nan 0.000 0.427 45 T N -0.313 114.352 114.554 0.186 0.000 2.913 45 T HA 0.211 4.561 4.350 -0.000 0.000 0.287 45 T C 0.695 175.474 174.700 0.132 0.000 1.008 45 T CA -0.774 61.437 62.100 0.185 0.000 1.067 45 T CB 0.404 69.341 68.868 0.115 0.000 0.996 45 T HN 0.403 nan 8.240 nan 0.000 0.513 46 F N 1.847 121.718 119.950 -0.131 0.000 2.373 46 F HA -0.061 4.466 4.527 -0.001 0.000 0.300 46 F C 1.993 177.646 175.800 -0.244 0.000 1.080 46 F CA 1.063 58.834 58.000 -0.382 0.000 1.417 46 F CB -0.480 38.248 39.000 -0.452 0.000 1.070 46 F HN 0.774 nan 8.300 nan 0.000 0.546 47 D N -0.613 119.683 120.400 -0.173 0.000 2.264 47 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 47 D C 1.431 177.576 176.300 -0.259 0.000 0.966 47 D CA 0.696 54.562 54.000 -0.222 0.000 0.864 47 D CB -0.456 40.288 40.800 -0.092 0.000 0.933 47 D HN 0.259 nan 8.370 nan 0.000 0.499 48 K N 0.037 120.312 120.400 -0.209 0.000 2.432 48 K HA 0.023 4.343 4.320 -0.000 0.000 0.196 48 K C 1.727 178.173 176.600 -0.258 0.000 1.038 48 K CA 0.327 56.508 56.287 -0.176 0.000 0.986 48 K CB 0.154 32.607 32.500 -0.079 0.000 0.782 48 K HN 0.160 nan 8.250 nan 0.000 0.485 49 Q N 0.224 119.758 119.800 -0.443 0.000 2.424 49 Q HA 0.197 4.536 4.340 -0.000 0.000 0.204 49 Q C 0.647 176.327 176.000 -0.534 0.000 0.933 49 Q CA 0.259 55.761 55.803 -0.501 0.000 0.929 49 Q CB 0.286 28.589 28.738 -0.725 0.000 1.037 49 Q HN 0.302 nan 8.270 nan 0.000 0.511 50 I N 1.665 121.904 120.570 -0.551 0.000 2.331 50 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 50 I C -0.330 175.582 176.117 -0.341 0.000 0.998 50 I CA -0.321 60.720 61.300 -0.433 0.000 1.267 50 I CB 0.870 38.625 38.000 -0.408 0.000 1.386 50 I HN -0.138 nan 8.210 nan 0.000 0.476 51 L N 5.822 126.834 121.223 -0.352 0.000 2.301 51 L HA 0.466 4.806 4.340 -0.000 0.000 0.264 51 L C -0.500 176.129 176.870 -0.402 0.000 1.016 51 L CA -1.037 53.499 54.840 -0.507 0.000 0.821 51 L CB 0.840 42.412 42.059 -0.811 0.000 1.346 51 L HN 0.528 nan 8.230 nan 0.000 0.429 52 Y N -0.412 119.733 120.300 -0.259 0.000 3.152 52 Y HA -0.306 4.244 4.550 -0.000 0.000 0.212 52 Y C 0.469 175.998 175.900 -0.619 0.000 1.198 52 Y CA 0.380 58.139 58.100 -0.569 0.000 1.220 52 Y CB -1.878 36.364 38.460 -0.364 0.000 1.326 52 Y HN 0.528 nan 8.280 nan 0.000 0.562 53 H N 0.706 119.510 119.070 -0.443 0.000 2.746 53 H HA 0.293 4.849 4.556 0.000 0.000 0.269 53 H C -0.632 174.604 175.328 -0.153 0.000 1.248 53 H CA -0.609 55.278 56.048 -0.269 0.000 1.258 53 H CB 0.038 29.704 29.762 -0.159 0.000 1.441 53 H HN 0.351 nan 8.280 nan 0.000 0.508 54 Y N 5.753 126.040 120.300 -0.022 0.000 2.341 54 Y HA 0.148 4.698 4.550 0.000 0.000 0.340 54 Y C -1.444 174.352 175.900 -0.173 0.000 0.997 54 Y CA -2.577 55.469 58.100 -0.090 0.000 1.149 54 Y CB 1.160 39.608 38.460 -0.018 0.000 1.171 54 Y HN 0.634 nan 8.280 nan 0.000 0.494 55 P HA -0.285 nan 4.420 nan 0.000 0.216 55 P C 1.721 179.002 177.300 -0.031 0.000 1.154 55 P CA 1.484 64.519 63.100 -0.109 0.000 0.865 55 P CB 0.381 32.032 31.700 -0.081 0.000 0.789 56 I N -0.943 119.633 120.570 0.010 0.000 2.236 56 I HA -0.245 3.925 4.170 -0.000 0.000 0.249 56 I C 1.838 177.972 176.117 0.029 0.000 1.102 56 I CA 1.575 62.883 61.300 0.014 0.000 1.365 56 I CB -0.200 37.805 38.000 0.009 0.000 1.051 56 I HN -0.112 nan 8.210 nan 0.000 0.420 57 L N 0.123 121.380 121.223 0.058 0.000 2.478 57 L HA -0.047 4.293 4.340 -0.000 0.000 0.223 57 L C 0.931 177.824 176.870 0.039 0.000 1.140 57 L CA 0.395 55.267 54.840 0.055 0.000 0.842 57 L CB -0.651 41.457 42.059 0.081 0.000 0.953 57 L HN 0.373 nan 8.230 nan 0.000 0.452 58 N N 0.613 119.328 118.700 0.024 0.000 2.708 58 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 58 N C -0.594 174.949 175.510 0.054 0.000 1.097 58 N CA 0.949 54.013 53.050 0.023 0.000 0.710 58 N CB -0.910 37.587 38.487 0.016 0.000 1.032 58 N HN 0.533 nan 8.380 nan 0.000 0.551 59 D N -0.506 119.949 120.400 0.092 0.000 2.304 59 D HA 0.344 4.984 4.640 -0.000 0.000 0.250 59 D C 0.184 176.599 176.300 0.192 0.000 1.107 59 D CA 0.091 54.152 54.000 0.103 0.000 0.885 59 D CB 0.934 41.786 40.800 0.086 0.000 1.192 59 D HN 0.161 nan 8.370 nan 0.000 0.436 60 K N 0.441 120.903 120.400 0.103 0.000 2.156 60 K HA 0.539 4.859 4.320 -0.000 0.000 0.250 60 K C -0.793 175.796 176.600 -0.018 0.000 0.955 60 K CA -1.086 55.260 56.287 0.098 0.000 0.855 60 K CB 1.700 34.231 32.500 0.051 0.000 1.101 60 K HN 0.373 nan 8.250 nan 0.000 0.434 61 L N 1.949 123.133 121.223 -0.065 0.000 2.316 61 L HA 0.433 4.772 4.340 -0.000 0.000 0.280 61 L C -1.564 175.261 176.870 -0.074 0.000 1.006 61 L CA -0.150 54.603 54.840 -0.145 0.000 0.836 61 L CB 0.867 42.739 42.059 -0.313 0.000 1.221 61 L HN 0.425 nan 8.230 nan 0.000 0.418 62 K N 5.956 126.317 120.400 -0.064 0.000 2.270 62 K HA 0.720 5.040 4.320 -0.000 0.000 0.255 62 K C -1.190 175.372 176.600 -0.063 0.000 0.936 62 K CA -0.335 55.920 56.287 -0.052 0.000 0.809 62 K CB 2.276 34.749 32.500 -0.044 0.000 1.131 62 K HN 0.553 nan 8.250 nan 0.000 0.427 63 I N 1.487 122.020 120.570 -0.062 0.000 2.545 63 I HA 0.354 4.523 4.170 -0.000 0.000 0.292 63 I C 0.738 176.793 176.117 -0.103 0.000 1.040 63 I CA -0.698 60.556 61.300 -0.075 0.000 1.068 63 I CB 2.172 40.143 38.000 -0.048 0.000 1.251 63 I HN 0.753 nan 8.210 nan 0.000 0.424 64 G N 4.794 113.508 108.800 -0.144 0.000 2.485 64 G HA2 0.361 4.320 3.960 -0.000 0.000 0.260 64 G HA3 0.361 4.320 3.960 -0.000 0.000 0.260 64 G C -0.401 174.398 174.900 -0.168 0.000 1.459 64 G CA -0.452 44.533 45.100 -0.191 0.000 1.060 64 G HN 0.561 nan 8.290 nan 0.000 0.546 65 K N -1.543 118.747 120.400 -0.184 0.000 2.238 65 K HA 0.478 4.798 4.320 -0.000 0.000 0.239 65 K C -0.774 175.843 176.600 0.030 0.000 0.987 65 K CA -0.977 55.234 56.287 -0.127 0.000 0.857 65 K CB 1.600 34.053 32.500 -0.078 0.000 1.154 65 K HN 0.319 nan 8.250 nan 0.000 0.439 66 F N -0.774 119.220 119.950 0.074 0.000 3.091 66 F HA -0.264 4.263 4.527 -0.000 0.000 0.288 66 F C -0.069 175.786 175.800 0.093 0.000 0.907 66 F CA -0.146 57.947 58.000 0.155 0.000 1.028 66 F CB -1.689 37.437 39.000 0.210 0.000 1.022 66 F HN 0.403 nan 8.300 nan 0.000 0.665 67 C N 0.585 119.962 119.300 0.130 0.000 2.401 67 C HA 0.593 5.053 4.460 -0.000 0.000 0.365 67 C C 0.882 175.852 174.990 -0.033 0.000 1.250 67 C CA -0.417 58.621 59.018 0.033 0.000 2.131 67 C CB 1.322 29.022 27.740 -0.066 0.000 2.445 67 C HN 0.410 nan 8.230 nan 0.000 0.550 68 S N 3.073 118.748 115.700 -0.041 0.000 2.498 68 S HA 0.524 4.994 4.470 -0.000 0.000 0.324 68 S C -0.490 174.005 174.600 -0.175 0.000 1.071 68 S CA -0.203 57.841 58.200 -0.260 0.000 1.113 68 S CB 0.144 63.378 63.200 0.056 0.000 0.976 68 S HN 0.529 nan 8.310 nan 0.000 0.462 69 I N 3.174 123.469 120.570 -0.458 0.000 2.354 69 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 69 I C 1.077 177.116 176.117 -0.131 0.000 1.007 69 I CA -0.645 60.531 61.300 -0.206 0.000 1.167 69 I CB 1.194 39.023 38.000 -0.284 0.000 1.320 69 I HN 0.648 nan 8.210 nan 0.000 0.458 70 G N 7.367 116.168 108.800 0.001 0.000 2.684 70 G HA2 0.289 4.249 3.960 -0.000 0.000 0.255 70 G HA3 0.289 4.249 3.960 -0.000 0.000 0.255 70 G C -2.551 172.345 174.900 -0.006 0.000 1.219 70 G CA -0.847 44.261 45.100 0.013 0.000 0.901 70 G HN 0.341 nan 8.290 nan 0.000 0.548 71 P HA 0.206 nan 4.420 nan 0.000 0.271 71 P C 0.792 178.164 177.300 0.119 0.000 1.216 71 P CA 1.068 64.142 63.100 -0.044 0.000 0.771 71 P CB 1.232 32.887 31.700 -0.074 0.000 0.864 72 G N 1.577 110.527 108.800 0.249 0.000 2.234 72 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.235 72 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.235 72 G C 0.037 175.043 174.900 0.176 0.000 0.997 72 G CA -0.050 45.160 45.100 0.183 0.000 0.623 72 G HN 0.529 nan 8.290 nan 0.000 0.514 73 V N 2.482 122.539 119.914 0.238 0.000 2.583 73 V HA 0.323 4.443 4.120 -0.000 0.000 0.302 73 V C 0.849 177.019 176.094 0.126 0.000 1.033 73 V CA 1.536 63.941 62.300 0.176 0.000 1.194 73 V CB 0.662 32.614 31.823 0.215 0.000 0.879 73 V HN 0.406 nan 8.190 nan 0.000 0.482 74 T N 7.148 121.719 114.554 0.029 0.000 2.797 74 T HA 0.640 4.990 4.350 -0.000 0.000 0.279 74 T C -0.216 174.436 174.700 -0.081 0.000 0.991 74 T CA -0.260 61.806 62.100 -0.056 0.000 0.979 74 T CB 1.154 69.988 68.868 -0.057 0.000 0.943 74 T HN 0.402 nan 8.240 nan 0.000 0.444 75 I N 4.035 124.510 120.570 -0.158 0.000 2.355 75 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 75 I C -0.365 175.652 176.117 -0.167 0.000 0.999 75 I CA -0.608 60.600 61.300 -0.154 0.000 1.163 75 I CB 1.102 38.984 38.000 -0.196 0.000 1.316 75 I HN 0.465 nan 8.210 nan 0.000 0.454 76 I N 6.805 127.315 120.570 -0.100 0.000 2.312 76 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 76 I C 0.136 176.225 176.117 -0.047 0.000 1.008 76 I CA -0.516 60.758 61.300 -0.043 0.000 1.226 76 I CB 1.013 39.040 38.000 0.045 0.000 1.371 76 I HN 0.433 nan 8.210 nan 0.000 0.468 77 M N 4.164 123.731 119.600 -0.055 0.000 2.336 77 M HA 0.252 4.732 4.480 -0.000 0.000 0.256 77 M C 1.377 177.671 176.300 -0.011 0.000 1.176 77 M CA -0.343 54.917 55.300 -0.066 0.000 0.948 77 M CB 0.065 32.607 32.600 -0.097 0.000 1.393 77 M HN 0.411 nan 8.290 nan 0.000 0.528 78 N N 0.534 119.228 118.700 -0.010 0.000 2.573 78 N HA -0.069 4.671 4.740 -0.000 0.000 0.187 78 N C 1.376 176.864 175.510 -0.037 0.000 1.107 78 N CA 0.862 53.904 53.050 -0.014 0.000 0.918 78 N CB -0.159 38.333 38.487 0.008 0.000 0.966 78 N HN 0.837 nan 8.380 nan 0.000 0.448 79 G N 1.158 109.898 108.800 -0.100 0.000 2.475 79 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 79 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 79 G C 1.348 176.152 174.900 -0.160 0.000 1.125 79 G CA 0.881 45.861 45.100 -0.199 0.000 0.755 79 G HN 0.403 nan 8.290 nan 0.000 0.565 80 A N 0.093 122.703 122.820 -0.350 0.000 2.307 80 A HA 0.265 4.584 4.320 -0.000 0.000 0.218 80 A C 0.654 178.126 177.584 -0.187 0.000 1.228 80 A CA -0.398 51.310 52.037 -0.549 0.000 0.857 80 A CB -0.072 18.245 19.000 -1.138 0.000 0.897 80 A HN 0.251 nan 8.150 nan 0.000 0.495 81 N N 1.504 120.161 118.700 -0.071 0.000 2.470 81 N HA 0.122 4.862 4.740 -0.000 0.000 0.268 81 N C -0.537 175.041 175.510 0.113 0.000 1.136 81 N CA 0.267 53.316 53.050 -0.001 0.000 0.961 81 N CB 0.192 38.677 38.487 -0.003 0.000 1.067 81 N HN 0.492 nan 8.380 nan 0.000 0.468 82 H N 0.664 119.690 119.070 -0.073 0.000 2.551 82 H HA 0.141 4.698 4.556 0.000 0.000 0.358 82 H C 0.698 176.010 175.328 -0.027 0.000 1.151 82 H CA -0.673 55.342 56.048 -0.055 0.000 1.374 82 H CB 1.840 31.567 29.762 -0.058 0.000 1.473 82 H HN 0.367 nan 8.280 nan 0.000 0.574 83 R N 2.611 123.157 120.500 0.077 0.000 2.643 83 R HA 0.034 4.374 4.340 -0.000 0.000 0.270 83 R C 0.347 176.688 176.300 0.069 0.000 1.061 83 R CA 0.083 56.215 56.100 0.053 0.000 1.107 83 R CB 0.404 30.724 30.300 0.033 0.000 0.999 83 R HN 0.786 nan 8.270 nan 0.000 0.460 84 M N 2.165 121.795 119.600 0.049 0.000 3.039 84 M HA 0.187 4.667 4.480 -0.000 0.000 0.442 84 M C -0.763 175.556 176.300 0.032 0.000 1.408 84 M CA -0.481 54.847 55.300 0.046 0.000 0.804 84 M CB 0.956 33.579 32.600 0.038 0.000 1.471 84 M HN 0.559 nan 8.290 nan 0.000 0.516 85 D N 0.538 120.954 120.400 0.028 0.000 2.328 85 D HA 0.327 4.967 4.640 -0.000 0.000 0.226 85 D C 0.817 177.128 176.300 0.019 0.000 1.066 85 D CA 0.647 54.658 54.000 0.018 0.000 0.861 85 D CB 0.682 41.490 40.800 0.013 0.000 0.912 85 D HN 0.556 nan 8.370 nan 0.000 0.521 86 G N 0.136 108.954 108.800 0.030 0.000 3.046 86 G HA2 0.218 4.177 3.960 -0.000 0.000 0.137 86 G HA3 0.218 4.177 3.960 -0.000 0.000 0.137 86 G C -1.136 173.799 174.900 0.058 0.000 1.207 86 G CA -0.148 44.971 45.100 0.033 0.000 1.218 86 G HN 0.165 nan 8.290 nan 0.000 0.625 87 S N 0.117 115.869 115.700 0.088 0.000 2.565 87 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 87 S C 1.553 176.237 174.600 0.139 0.000 1.326 87 S CA 0.860 59.138 58.200 0.130 0.000 1.045 87 S CB 1.017 64.349 63.200 0.218 0.000 0.918 87 S HN 1.193 nan 8.310 nan 0.000 0.505 88 T N 2.346 116.983 114.554 0.139 0.000 3.107 88 T HA 0.128 4.478 4.350 -0.000 0.000 0.249 88 T C 0.330 175.133 174.700 0.173 0.000 1.096 88 T CA -0.126 62.077 62.100 0.172 0.000 1.012 88 T CB -0.477 68.496 68.868 0.175 0.000 0.977 88 T HN 0.616 nan 8.240 nan 0.000 0.527 89 Y N 4.567 124.840 120.300 -0.044 0.000 2.496 89 Y HA 0.299 4.849 4.550 -0.001 0.000 0.334 89 Y C -2.005 173.713 175.900 -0.303 0.000 1.080 89 Y CA -2.780 55.177 58.100 -0.238 0.000 1.355 89 Y CB 0.977 39.096 38.460 -0.568 0.000 1.193 89 Y HN 0.068 nan 8.280 nan 0.000 0.523 90 P HA -0.003 nan 4.420 nan 0.000 0.232 90 P C 0.501 177.699 177.300 -0.171 0.000 1.738 90 P CA 0.409 63.241 63.100 -0.447 0.000 0.948 90 P CB -0.755 30.619 31.700 -0.543 0.000 1.943 91 F N 2.109 122.105 119.950 0.077 0.000 2.082 91 F HA -0.336 4.191 4.527 -0.000 0.000 0.298 91 F C 2.260 178.334 175.800 0.456 0.000 1.091 91 F CA 2.526 60.654 58.000 0.214 0.000 1.230 91 F CB -1.390 37.468 39.000 -0.237 0.000 0.983 91 F HN 0.262 nan 8.300 nan 0.000 0.485 92 N N 0.551 119.506 118.700 0.425 0.000 2.381 92 N HA -0.182 4.558 4.740 -0.000 0.000 0.182 92 N C 1.547 177.161 175.510 0.174 0.000 1.025 92 N CA 0.922 54.164 53.050 0.319 0.000 0.888 92 N CB -0.565 38.028 38.487 0.176 0.000 0.965 92 N HN 0.375 nan 8.380 nan 0.000 0.438 93 L N -0.991 120.231 121.223 -0.001 0.000 2.456 93 L HA 0.140 4.480 4.340 -0.000 0.000 0.224 93 L C 0.519 177.175 176.870 -0.357 0.000 1.148 93 L CA 1.210 55.885 54.840 -0.275 0.000 0.825 93 L CB -0.237 41.492 42.059 -0.550 0.000 0.937 93 L HN 0.155 nan 8.230 nan 0.000 0.450 94 F N -0.260 119.801 119.950 0.185 0.000 2.695 94 F HA 0.441 4.968 4.527 -0.000 0.000 0.303 94 F C 1.801 177.641 175.800 0.067 0.000 1.091 94 F CA 0.168 58.245 58.000 0.128 0.000 1.300 94 F CB -0.668 38.430 39.000 0.163 0.000 1.071 94 F HN 0.159 nan 8.300 nan 0.000 0.578 95 G N 1.102 110.045 108.800 0.238 0.000 2.581 95 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.289 95 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.289 95 G C 0.492 175.441 174.900 0.082 0.000 1.303 95 G CA 0.243 45.430 45.100 0.145 0.000 0.931 95 G HN 0.500 nan 8.290 nan 0.000 0.555 96 N N -0.417 118.292 118.700 0.015 0.000 2.780 96 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 96 N C 1.430 176.918 175.510 -0.037 0.000 1.102 96 N CA 2.104 55.120 53.050 -0.058 0.000 0.697 96 N CB -1.323 37.063 38.487 -0.169 0.000 1.028 96 N HN 2.505 nan 8.380 nan 0.000 0.554 97 G N -1.321 107.517 108.800 0.063 0.000 2.234 97 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.235 97 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.235 97 G C 0.400 175.478 174.900 0.297 0.000 0.997 97 G CA 0.393 45.571 45.100 0.130 0.000 0.623 97 G HN 0.341 nan 8.290 nan 0.000 0.514 98 W N 1.816 123.185 121.300 0.115 0.000 3.047 98 W HA 0.384 5.045 4.660 0.000 0.000 0.250 98 W C 1.944 178.548 176.519 0.141 0.000 1.314 98 W CA 1.042 58.525 57.345 0.229 0.000 1.540 98 W CB -0.176 29.503 29.460 0.366 0.000 1.127 98 W HN 0.579 nan 8.180 nan 0.000 0.679 99 E N 0.383 120.726 120.200 0.238 0.000 2.268 99 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 99 E C 1.659 178.247 176.600 -0.021 0.000 0.995 99 E CA 1.120 57.584 56.400 0.108 0.000 0.836 99 E CB -0.468 29.271 29.700 0.066 0.000 0.763 99 E HN 0.235 nan 8.360 nan 0.000 0.491 100 K N 0.480 120.775 120.400 -0.176 0.000 2.360 100 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 100 K C 0.665 177.087 176.600 -0.297 0.000 1.046 100 K CA 1.030 57.151 56.287 -0.277 0.000 0.945 100 K CB -0.177 32.095 32.500 -0.379 0.000 0.750 100 K HN 0.334 nan 8.250 nan 0.000 0.464 101 H N 0.365 119.457 119.070 0.037 0.000 2.605 101 H HA 0.189 4.745 4.556 0.000 0.000 0.308 101 H C -0.089 175.252 175.328 0.023 0.000 1.080 101 H CA -0.369 55.682 56.048 0.005 0.000 1.119 101 H CB -0.588 29.150 29.762 -0.040 0.000 1.479 101 H HN 0.132 nan 8.280 nan 0.000 0.537 102 M N 3.327 122.973 119.600 0.077 0.000 2.245 102 M HA 0.122 4.602 4.480 -0.000 0.000 0.344 102 M C -1.968 174.359 176.300 0.044 0.000 1.170 102 M CA -1.139 54.191 55.300 0.051 0.000 1.135 102 M CB 0.679 33.289 32.600 0.017 0.000 1.574 102 M HN 0.039 nan 8.290 nan 0.000 0.452 103 P HA 0.243 nan 4.420 nan 0.000 0.279 103 P C -1.488 175.822 177.300 0.016 0.000 1.252 103 P CA -0.383 62.733 63.100 0.026 0.000 0.811 103 P CB 0.610 32.322 31.700 0.020 0.000 1.035 104 K N 0.648 121.057 120.400 0.016 0.000 2.168 104 K HA 0.220 4.540 4.320 -0.000 0.000 0.258 104 K C 1.525 178.132 176.600 0.012 0.000 1.010 104 K CA -0.597 55.697 56.287 0.011 0.000 0.929 104 K CB 0.434 32.940 32.500 0.010 0.000 0.998 104 K HN 0.353 nan 8.250 nan 0.000 0.479 105 L N 1.265 122.494 121.223 0.011 0.000 2.046 105 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 105 L C 1.448 178.326 176.870 0.015 0.000 1.077 105 L CA 1.408 56.256 54.840 0.014 0.000 0.747 105 L CB -0.362 41.705 42.059 0.012 0.000 0.896 105 L HN 0.747 nan 8.230 nan 0.000 0.432 106 D N -1.736 118.672 120.400 0.012 0.000 2.352 106 D HA -0.140 4.500 4.640 -0.000 0.000 0.232 106 D C 1.626 177.933 176.300 0.012 0.000 1.055 106 D CA 0.422 54.429 54.000 0.011 0.000 0.891 106 D CB -0.033 40.772 40.800 0.009 0.000 0.897 106 D HN 0.354 nan 8.370 nan 0.000 0.529 107 Q N -0.484 119.325 119.800 0.014 0.000 2.378 107 Q HA 0.269 4.609 4.340 -0.000 0.000 0.216 107 Q C 0.183 176.194 176.000 0.019 0.000 0.892 107 Q CA -0.042 55.770 55.803 0.016 0.000 0.931 107 Q CB 0.848 29.596 28.738 0.016 0.000 1.086 107 Q HN 0.309 nan 8.270 nan 0.000 0.528 108 L N 3.546 124.781 121.223 0.020 0.000 2.265 108 L HA 0.291 4.631 4.340 -0.000 0.000 0.288 108 L C -2.075 174.807 176.870 0.021 0.000 1.058 108 L CA -2.004 52.850 54.840 0.023 0.000 0.809 108 L CB 0.788 42.864 42.059 0.027 0.000 1.179 108 L HN -0.104 nan 8.230 nan 0.000 0.429 109 P HA 0.063 nan 4.420 nan 0.000 0.263 109 P C -0.547 176.759 177.300 0.010 0.000 1.276 109 P CA 0.186 63.293 63.100 0.013 0.000 0.986 109 P CB -0.033 31.673 31.700 0.010 0.000 1.105 110 I N 4.046 124.623 120.570 0.011 0.000 2.331 110 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 110 I C 1.499 177.619 176.117 0.005 0.000 0.998 110 I CA -0.402 60.905 61.300 0.011 0.000 1.267 110 I CB 1.650 39.660 38.000 0.017 0.000 1.386 110 I HN 0.244 nan 8.210 nan 0.000 0.476 111 K N 3.856 124.256 120.400 -0.001 0.000 2.314 111 K HA 0.239 4.559 4.320 -0.000 0.000 0.198 111 K C 0.859 177.456 176.600 -0.006 0.000 1.045 111 K CA 0.371 56.654 56.287 -0.006 0.000 0.988 111 K CB 0.517 33.010 32.500 -0.012 0.000 0.783 111 K HN 0.962 nan 8.250 nan 0.000 0.484 112 G N 1.061 109.859 108.800 -0.003 0.000 2.316 112 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.349 112 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.349 112 G C -1.785 173.110 174.900 -0.009 0.000 1.274 112 G CA -0.928 44.171 45.100 -0.003 0.000 1.018 112 G HN 0.015 nan 8.290 nan 0.000 0.486 113 D N 0.291 120.685 120.400 -0.011 0.000 2.344 113 D HA 0.559 5.199 4.640 -0.000 0.000 0.244 113 D C 0.213 176.489 176.300 -0.041 0.000 1.134 113 D CA 0.471 54.458 54.000 -0.022 0.000 0.930 113 D CB 1.130 41.921 40.800 -0.015 0.000 1.175 113 D HN 0.362 nan 8.370 nan 0.000 0.437 114 T N 1.393 115.908 114.554 -0.065 0.000 2.770 114 T HA 0.515 4.865 4.350 -0.000 0.000 0.297 114 T C 0.223 174.880 174.700 -0.072 0.000 0.997 114 T CA -0.427 61.627 62.100 -0.075 0.000 0.949 114 T CB 0.193 68.997 68.868 -0.107 0.000 0.941 114 T HN 0.127 nan 8.240 nan 0.000 0.457 115 I N 4.108 124.642 120.570 -0.061 0.000 2.406 115 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 115 I C -0.368 175.706 176.117 -0.071 0.000 0.999 115 I CA -0.756 60.507 61.300 -0.062 0.000 1.124 115 I CB 1.745 39.715 38.000 -0.050 0.000 1.289 115 I HN 0.435 nan 8.210 nan 0.000 0.441 116 I N 5.189 125.710 120.570 -0.082 0.000 2.382 116 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 116 I C 0.957 176.993 176.117 -0.135 0.000 1.002 116 I CA -0.363 60.878 61.300 -0.098 0.000 1.135 116 I CB 1.643 39.592 38.000 -0.085 0.000 1.288 116 I HN 0.693 nan 8.210 nan 0.000 0.448 117 G N 6.243 114.943 108.800 -0.166 0.000 2.527 117 G HA2 0.086 4.046 3.960 -0.000 0.000 0.279 117 G HA3 0.086 4.046 3.960 -0.000 0.000 0.279 117 G C -0.009 174.677 174.900 -0.356 0.000 1.374 117 G CA -0.500 44.450 45.100 -0.251 0.000 1.053 117 G HN 0.675 nan 8.290 nan 0.000 0.539 118 N N -0.165 118.164 118.700 -0.619 0.000 2.492 118 N HA 0.250 4.990 4.740 -0.000 0.000 0.289 118 N C -0.521 174.547 175.510 -0.738 0.000 1.133 118 N CA -0.321 52.242 53.050 -0.811 0.000 0.961 118 N CB 1.590 39.111 38.487 -1.610 0.000 1.186 118 N HN 0.519 nan 8.380 nan 0.000 0.493 119 D N -0.191 119.978 120.400 -0.385 0.000 2.772 119 D HA -0.153 4.487 4.640 -0.000 0.000 0.233 119 D C -1.263 174.972 176.300 -0.107 0.000 1.143 119 D CA 0.524 54.450 54.000 -0.123 0.000 0.700 119 D CB -0.866 39.894 40.800 -0.067 0.000 1.076 119 D HN 0.193 nan 8.370 nan 0.000 0.430 120 V N 0.811 120.666 119.914 -0.099 0.000 2.472 120 V HA 0.511 4.630 4.120 -0.000 0.000 0.290 120 V C 0.167 176.325 176.094 0.106 0.000 1.037 120 V CA -0.676 61.595 62.300 -0.049 0.000 0.908 120 V CB 1.528 33.286 31.823 -0.108 0.000 0.985 120 V HN 0.317 nan 8.190 nan 0.000 0.454 121 W N 6.983 128.234 121.300 -0.082 0.000 2.361 121 W HA 0.706 5.366 4.660 0.001 0.000 0.314 121 W C -1.092 175.389 176.519 -0.063 0.000 1.041 121 W CA -1.717 55.594 57.345 -0.057 0.000 1.241 121 W CB 0.947 30.396 29.460 -0.017 0.000 1.279 121 W HN 0.395 nan 8.180 nan 0.000 0.436 122 I N 6.895 127.444 120.570 -0.035 0.000 2.355 122 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 122 I C 1.237 177.203 176.117 -0.252 0.000 0.999 122 I CA -0.678 60.501 61.300 -0.202 0.000 1.163 122 I CB 1.020 38.971 38.000 -0.081 0.000 1.316 122 I HN 0.592 nan 8.210 nan 0.000 0.454 123 G N 5.385 113.939 108.800 -0.410 0.000 2.699 123 G HA2 0.113 4.073 3.960 -0.000 0.000 0.246 123 G HA3 0.113 4.073 3.960 -0.000 0.000 0.246 123 G C -0.074 174.769 174.900 -0.096 0.000 1.219 123 G CA -0.600 44.333 45.100 -0.279 0.000 0.866 123 G HN 0.727 nan 8.290 nan 0.000 0.572 124 K N -0.259 120.120 120.400 -0.035 0.000 2.276 124 K HA 0.083 4.403 4.320 -0.000 0.000 0.259 124 K C -0.410 176.191 176.600 0.002 0.000 1.001 124 K CA 0.276 56.567 56.287 0.008 0.000 0.927 124 K CB 0.483 32.995 32.500 0.020 0.000 0.969 124 K HN 0.443 nan 8.250 nan 0.000 0.490 125 D N -0.574 119.846 120.400 0.033 0.000 2.811 125 D HA -0.142 4.498 4.640 -0.000 0.000 0.231 125 D C -0.571 175.730 176.300 0.002 0.000 1.157 125 D CA 0.684 54.698 54.000 0.024 0.000 0.716 125 D CB -1.332 39.476 40.800 0.013 0.000 1.077 125 D HN 0.308 nan 8.370 nan 0.000 0.428 126 V N 0.756 120.668 119.914 -0.003 0.000 2.498 126 V HA 0.245 4.365 4.120 -0.000 0.000 0.279 126 V C 0.807 176.893 176.094 -0.012 0.000 1.048 126 V CA -0.539 61.745 62.300 -0.026 0.000 0.967 126 V CB 2.022 33.815 31.823 -0.051 0.000 0.988 126 V HN -0.057 nan 8.190 nan 0.000 0.473 127 V N 6.828 126.728 119.914 -0.023 0.000 2.435 127 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 127 V C -0.078 175.997 176.094 -0.032 0.000 1.030 127 V CA -0.404 61.883 62.300 -0.023 0.000 0.881 127 V CB 1.613 33.424 31.823 -0.020 0.000 0.983 127 V HN 0.620 nan 8.190 nan 0.000 0.445 128 I N 5.620 126.169 120.570 -0.036 0.000 2.389 128 I HA 0.400 4.570 4.170 -0.000 0.000 0.288 128 I C -0.087 176.003 176.117 -0.045 0.000 0.999 128 I CA -0.464 60.810 61.300 -0.043 0.000 1.129 128 I CB 1.731 39.703 38.000 -0.047 0.000 1.288 128 I HN 0.414 nan 8.210 nan 0.000 0.444 129 M N 6.615 126.191 119.600 -0.040 0.000 2.197 129 M HA 0.402 4.882 4.480 -0.000 0.000 0.305 129 M C -2.350 173.925 176.300 -0.042 0.000 1.162 129 M CA -2.416 52.863 55.300 -0.035 0.000 1.099 129 M CB -0.557 32.025 32.600 -0.031 0.000 1.430 129 M HN 0.113 nan 8.290 nan 0.000 0.481 130 P HA 0.189 nan 4.420 nan 0.000 0.268 130 P C 0.499 177.777 177.300 -0.037 0.000 1.205 130 P CA 0.490 63.566 63.100 -0.041 0.000 0.771 130 P CB 0.260 31.942 31.700 -0.031 0.000 0.858 131 G N 0.995 109.771 108.800 -0.040 0.000 2.249 131 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.273 131 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.273 131 G C 0.006 174.886 174.900 -0.033 0.000 1.036 131 G CA -0.216 44.865 45.100 -0.032 0.000 0.824 131 G HN 0.532 nan 8.290 nan 0.000 0.504 132 V N -0.115 119.775 119.914 -0.041 0.000 2.532 132 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 132 V C 0.488 176.556 176.094 -0.043 0.000 1.041 132 V CA -0.444 61.832 62.300 -0.040 0.000 0.926 132 V CB 1.914 33.711 31.823 -0.044 0.000 0.992 132 V HN 0.406 nan 8.190 nan 0.000 0.457 133 K N 4.479 124.856 120.400 -0.039 0.000 2.345 133 K HA 0.663 4.983 4.320 -0.000 0.000 0.255 133 K C -1.499 175.072 176.600 -0.048 0.000 0.934 133 K CA -0.581 55.680 56.287 -0.043 0.000 0.801 133 K CB 1.447 33.927 32.500 -0.032 0.000 1.137 133 K HN 0.582 nan 8.250 nan 0.000 0.424 134 I N 3.796 124.329 120.570 -0.062 0.000 2.390 134 I HA 0.268 4.438 4.170 -0.000 0.000 0.283 134 I C 0.735 176.798 176.117 -0.090 0.000 1.016 134 I CA -0.700 60.557 61.300 -0.072 0.000 1.151 134 I CB 1.737 39.688 38.000 -0.082 0.000 1.293 134 I HN 0.743 nan 8.210 nan 0.000 0.458 135 G N 4.675 113.431 108.800 -0.073 0.000 2.690 135 G HA2 0.046 4.006 3.960 -0.000 0.000 0.239 135 G HA3 0.046 4.006 3.960 -0.000 0.000 0.239 135 G C -0.138 174.665 174.900 -0.161 0.000 1.233 135 G CA -0.505 44.548 45.100 -0.078 0.000 0.847 135 G HN 0.606 nan 8.290 nan 0.000 0.588 136 D N -0.251 120.028 120.400 -0.202 0.000 2.382 136 D HA 0.299 4.939 4.640 -0.000 0.000 0.240 136 D C 1.384 177.331 176.300 -0.588 0.000 1.146 136 D CA 1.154 54.913 54.000 -0.401 0.000 0.897 136 D CB 0.773 41.276 40.800 -0.495 0.000 1.197 136 D HN 0.882 nan 8.370 nan 0.000 0.432 137 G N 0.078 108.473 108.800 -0.675 0.000 2.166 137 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 137 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 137 G C 0.419 175.039 174.900 -0.466 0.000 0.986 137 G CA 0.462 45.040 45.100 -0.869 0.000 0.683 137 G HN 0.851 nan 8.290 nan 0.000 0.527 138 A N -0.613 122.042 122.820 -0.274 0.000 2.340 138 A HA 0.783 5.103 4.320 -0.000 0.000 0.268 138 A C 0.162 177.707 177.584 -0.064 0.000 1.100 138 A CA -0.225 51.731 52.037 -0.135 0.000 0.803 138 A CB 0.648 19.580 19.000 -0.114 0.000 1.043 138 A HN 0.737 nan 8.150 nan 0.000 0.488 139 I N 1.862 122.399 120.570 -0.054 0.000 2.362 139 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 139 I C -0.773 175.223 176.117 -0.202 0.000 0.994 139 I CA -0.500 60.746 61.300 -0.089 0.000 1.158 139 I CB 2.029 40.016 38.000 -0.022 0.000 1.315 139 I HN 0.288 nan 8.210 nan 0.000 0.451 140 V N 6.452 126.192 119.914 -0.289 0.000 2.328 140 V HA 0.497 4.617 4.120 -0.000 0.000 0.278 140 V C 0.649 176.530 176.094 -0.355 0.000 1.021 140 V CA -0.782 61.365 62.300 -0.254 0.000 0.838 140 V CB 1.238 32.950 31.823 -0.185 0.000 0.999 140 V HN 0.842 nan 8.190 nan 0.000 0.447 141 A N 4.499 127.148 122.820 -0.285 0.000 2.520 141 A HA 0.591 4.911 4.320 -0.000 0.000 0.235 141 A C 1.017 178.465 177.584 -0.227 0.000 1.065 141 A CA 0.456 52.325 52.037 -0.280 0.000 0.764 141 A CB 0.129 19.021 19.000 -0.180 0.000 1.002 141 A HN 1.496 nan 8.150 nan 0.000 0.502 142 A N 1.944 124.635 122.820 -0.215 0.000 2.583 142 A HA 0.298 4.618 4.320 -0.000 0.000 0.231 142 A C 0.922 178.451 177.584 -0.091 0.000 1.065 142 A CA 0.783 52.738 52.037 -0.137 0.000 0.760 142 A CB -0.679 18.265 19.000 -0.094 0.000 1.001 142 A HN 1.523 nan 8.150 nan 0.000 0.509 143 N N -0.712 117.950 118.700 -0.064 0.000 2.714 143 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 143 N C -0.152 175.328 175.510 -0.049 0.000 1.117 143 N CA 1.205 54.228 53.050 -0.044 0.000 0.719 143 N CB -1.163 37.303 38.487 -0.034 0.000 1.081 143 N HN 0.582 nan 8.380 nan 0.000 0.557 144 S N -0.547 115.114 115.700 -0.064 0.000 2.632 144 S HA 0.623 5.093 4.470 -0.000 0.000 0.271 144 S C 0.162 174.732 174.600 -0.049 0.000 1.260 144 S CA -0.603 57.560 58.200 -0.062 0.000 1.010 144 S CB 1.821 64.972 63.200 -0.083 0.000 0.965 144 S HN 0.064 nan 8.310 nan 0.000 0.534 145 V N 3.052 122.939 119.914 -0.044 0.000 2.357 145 V HA 0.286 4.406 4.120 -0.000 0.000 0.281 145 V C -0.656 175.414 176.094 -0.040 0.000 1.015 145 V CA -0.643 61.635 62.300 -0.037 0.000 0.827 145 V CB 1.480 33.285 31.823 -0.030 0.000 1.018 145 V HN 0.655 nan 8.190 nan 0.000 0.432 146 V N 6.329 126.218 119.914 -0.043 0.000 2.389 146 V HA 0.162 4.282 4.120 -0.000 0.000 0.264 146 V C 0.939 177.010 176.094 -0.038 0.000 1.049 146 V CA 0.165 62.439 62.300 -0.043 0.000 0.932 146 V CB 1.279 33.072 31.823 -0.049 0.000 1.011 146 V HN 0.786 nan 8.190 nan 0.000 0.475 147 V N 1.992 121.886 119.914 -0.034 0.000 3.528 147 V HA 0.427 4.547 4.120 -0.000 0.000 0.294 147 V C 0.310 176.387 176.094 -0.028 0.000 1.404 147 V CA 0.186 62.468 62.300 -0.030 0.000 1.065 147 V CB -0.592 31.215 31.823 -0.027 0.000 0.904 147 V HN 0.898 nan 8.190 nan 0.000 0.435 148 K N -0.991 119.392 120.400 -0.029 0.000 2.551 148 K HA 0.511 4.831 4.320 -0.000 0.000 0.269 148 K C -1.659 174.924 176.600 -0.028 0.000 0.949 148 K CA -0.839 55.433 56.287 -0.026 0.000 0.849 148 K CB 1.313 33.800 32.500 -0.021 0.000 1.411 148 K HN -0.079 nan 8.250 nan 0.000 0.432 149 D N 1.480 121.865 120.400 -0.024 0.000 2.563 149 D HA 0.013 4.653 4.640 -0.000 0.000 0.229 149 D C -0.099 176.186 176.300 -0.025 0.000 1.159 149 D CA 0.629 54.614 54.000 -0.025 0.000 0.869 149 D CB 0.371 41.160 40.800 -0.018 0.000 1.203 149 D HN 0.415 nan 8.370 nan 0.000 0.478 150 I N 1.135 121.687 120.570 -0.030 0.000 2.436 150 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 150 I C 0.444 176.549 176.117 -0.020 0.000 1.010 150 I CA -1.071 60.211 61.300 -0.029 0.000 1.098 150 I CB 1.704 39.676 38.000 -0.046 0.000 1.266 150 I HN 0.308 nan 8.210 nan 0.000 0.434 151 A N 8.061 130.880 122.820 -0.002 0.000 2.406 151 A HA 0.496 4.816 4.320 -0.000 0.000 0.243 151 A C -2.381 175.221 177.584 0.031 0.000 1.082 151 A CA -0.914 51.136 52.037 0.021 0.000 0.786 151 A CB -0.486 18.536 19.000 0.037 0.000 1.029 151 A HN 0.419 nan 8.150 nan 0.000 0.495 152 P HA 0.086 nan 4.420 nan 0.000 0.269 152 P C -0.598 176.816 177.300 0.190 0.000 1.217 152 P CA 0.403 63.566 63.100 0.105 0.000 0.783 152 P CB -0.114 31.722 31.700 0.226 0.000 0.898 153 Y N -2.113 118.229 120.300 0.069 0.000 2.950 153 Y HA -0.226 4.323 4.550 -0.001 0.000 0.214 153 Y C 0.540 176.436 175.900 -0.006 0.000 1.153 153 Y CA 0.544 58.682 58.100 0.063 0.000 0.966 153 Y CB -1.548 37.009 38.460 0.162 0.000 1.195 153 Y HN 0.234 nan 8.280 nan 0.000 0.507 154 M N 0.389 120.016 119.600 0.045 0.000 2.598 154 M HA 0.469 4.949 4.480 -0.000 0.000 0.317 154 M C -0.633 175.649 176.300 -0.030 0.000 1.179 154 M CA -1.175 54.132 55.300 0.011 0.000 0.936 154 M CB 1.818 34.422 32.600 0.006 0.000 1.713 154 M HN 0.151 nan 8.290 nan 0.000 0.460 155 L N 2.276 123.476 121.223 -0.038 0.000 2.280 155 L HA 0.764 5.104 4.340 -0.000 0.000 0.287 155 L C -0.629 176.204 176.870 -0.061 0.000 1.023 155 L CA -0.111 54.695 54.840 -0.056 0.000 0.819 155 L CB 0.676 42.704 42.059 -0.052 0.000 1.212 155 L HN 0.812 nan 8.230 nan 0.000 0.420 156 A N 3.175 125.946 122.820 -0.082 0.000 2.322 156 A HA 1.020 5.340 4.320 -0.000 0.000 0.327 156 A C -0.188 177.338 177.584 -0.096 0.000 1.134 156 A CA 0.012 52.003 52.037 -0.077 0.000 0.831 156 A CB 1.531 20.487 19.000 -0.072 0.000 1.288 156 A HN 1.017 nan 8.150 nan 0.000 0.472 157 G N -1.556 107.197 108.800 -0.078 0.000 2.579 157 G HA2 0.781 4.741 3.960 -0.000 0.000 0.292 157 G HA3 0.781 4.741 3.960 -0.000 0.000 0.292 157 G C -0.222 174.642 174.900 -0.060 0.000 1.484 157 G CA 0.455 45.506 45.100 -0.081 0.000 0.813 157 G HN 2.568 nan 8.290 nan 0.000 0.515 158 G N -0.128 108.638 108.800 -0.058 0.000 2.541 158 G HA2 0.387 4.347 3.960 -0.000 0.000 0.686 158 G HA3 0.387 4.347 3.960 -0.000 0.000 0.686 158 G C -1.092 173.783 174.900 -0.041 0.000 1.286 158 G CA -0.028 45.045 45.100 -0.044 0.000 0.894 158 G HN 1.882 nan 8.290 nan 0.000 0.575 159 N N 1.131 119.812 118.700 -0.033 0.000 2.609 159 N HA 0.546 5.286 4.740 -0.000 0.000 0.268 159 N C -2.084 173.411 175.510 -0.025 0.000 1.106 159 N CA -1.248 51.785 53.050 -0.029 0.000 0.823 159 N CB 1.382 39.853 38.487 -0.026 0.000 1.263 159 N HN 0.662 nan 8.380 nan 0.000 0.533 160 P HA 0.325 nan 4.420 nan 0.000 0.276 160 P C -0.355 176.926 177.300 -0.032 0.000 1.235 160 P CA -0.494 62.589 63.100 -0.028 0.000 0.772 160 P CB 0.920 32.605 31.700 -0.025 0.000 0.871 161 A N 3.834 126.631 122.820 -0.038 0.000 2.565 161 A HA 0.100 4.420 4.320 -0.000 0.000 0.237 161 A C 0.306 177.867 177.584 -0.039 0.000 1.053 161 A CA 0.279 52.289 52.037 -0.045 0.000 0.755 161 A CB -0.495 18.472 19.000 -0.055 0.000 0.980 161 A HN 0.647 nan 8.150 nan 0.000 0.506 162 N N 0.974 119.651 118.700 -0.038 0.000 2.238 162 N HA 0.289 5.029 4.740 -0.000 0.000 0.302 162 N C -1.038 174.452 175.510 -0.033 0.000 1.072 162 N CA -0.528 52.503 53.050 -0.031 0.000 0.792 162 N CB 1.639 40.111 38.487 -0.025 0.000 1.425 162 N HN 0.728 nan 8.380 nan 0.000 0.478 163 E N 1.167 121.351 120.200 -0.027 0.000 2.417 163 E HA 0.051 4.400 4.350 -0.000 0.000 0.261 163 E C 0.709 177.296 176.600 -0.022 0.000 1.000 163 E CA 0.325 56.710 56.400 -0.025 0.000 0.919 163 E CB 0.778 30.470 29.700 -0.014 0.000 0.955 163 E HN 0.481 nan 8.360 nan 0.000 0.455 164 I N 3.481 124.035 120.570 -0.027 0.000 2.810 164 I HA 0.021 4.191 4.170 -0.000 0.000 0.262 164 I C 0.333 176.441 176.117 -0.016 0.000 1.131 164 I CA 0.596 61.882 61.300 -0.023 0.000 1.453 164 I CB 0.234 38.216 38.000 -0.030 0.000 1.161 164 I HN 0.441 nan 8.210 nan 0.000 0.444 165 K N 0.084 120.474 120.400 -0.018 0.000 2.639 165 K HA 0.274 4.594 4.320 -0.000 0.000 0.279 165 K C -1.373 175.218 176.600 -0.015 0.000 0.976 165 K CA -0.755 55.525 56.287 -0.012 0.000 0.861 165 K CB 1.019 33.511 32.500 -0.014 0.000 1.436 165 K HN -0.165 nan 8.250 nan 0.000 0.400 166 Q N 1.504 121.302 119.800 -0.003 0.000 2.373 166 Q HA 0.153 4.493 4.340 -0.000 0.000 0.255 166 Q C 0.689 176.655 176.000 -0.056 0.000 0.980 166 Q CA 0.026 55.830 55.803 0.002 0.000 0.882 166 Q CB 1.170 29.929 28.738 0.035 0.000 1.249 166 Q HN 0.505 nan 8.270 nan 0.000 0.438 167 R N 1.261 121.683 120.500 -0.130 0.000 2.075 167 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 167 R C 0.053 176.027 176.300 -0.544 0.000 1.114 167 R CA 1.066 56.916 56.100 -0.418 0.000 0.972 167 R CB 0.251 30.173 30.300 -0.629 0.000 0.869 167 R HN 0.400 nan 8.270 nan 0.000 0.437 168 F N 0.202 120.201 119.950 0.081 0.000 2.675 168 F HA 0.196 4.723 4.527 0.000 0.000 0.324 168 F C -0.012 175.795 175.800 0.013 0.000 1.106 168 F CA -1.749 56.269 58.000 0.030 0.000 0.970 168 F CB 0.497 39.491 39.000 -0.011 0.000 1.385 168 F HN -0.062 nan 8.300 nan 0.000 0.489 169 D N 0.643 121.174 120.400 0.219 0.000 2.390 169 D HA -0.069 4.571 4.640 -0.000 0.000 0.236 169 D C 0.528 176.883 176.300 0.092 0.000 1.189 169 D CA -0.145 53.922 54.000 0.112 0.000 0.887 169 D CB 0.889 41.732 40.800 0.072 0.000 1.198 169 D HN 0.428 nan 8.370 nan 0.000 0.444 170 Q N 0.858 120.695 119.800 0.062 0.000 2.124 170 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 170 Q C 2.111 178.127 176.000 0.026 0.000 0.977 170 Q CA 2.196 58.029 55.803 0.050 0.000 0.850 170 Q CB -0.975 27.788 28.738 0.041 0.000 0.901 170 Q HN 0.803 nan 8.270 nan 0.000 0.429 171 D N -0.636 119.773 120.400 0.016 0.000 2.087 171 D HA -0.171 4.469 4.640 -0.000 0.000 0.192 171 D C 1.923 178.203 176.300 -0.033 0.000 0.993 171 D CA 2.194 56.191 54.000 -0.005 0.000 0.828 171 D CB -0.952 39.844 40.800 -0.006 0.000 0.968 171 D HN 0.350 nan 8.370 nan 0.000 0.448 172 T N -0.055 114.469 114.554 -0.050 0.000 2.759 172 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 172 T C 2.228 176.822 174.700 -0.177 0.000 1.042 172 T CA 1.120 63.139 62.100 -0.135 0.000 1.140 172 T CB -0.300 68.446 68.868 -0.204 0.000 0.864 172 T HN 0.498 nan 8.240 nan 0.000 0.455 173 I N 1.360 121.867 120.570 -0.105 0.000 2.202 173 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 173 I C 2.466 178.532 176.117 -0.086 0.000 1.091 173 I CA 0.959 62.161 61.300 -0.164 0.000 1.368 173 I CB -0.385 37.615 38.000 0.001 0.000 1.058 173 I HN 0.163 nan 8.210 nan 0.000 0.410 174 N N 0.689 119.377 118.700 -0.021 0.000 2.166 174 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 174 N C 1.837 177.341 175.510 -0.010 0.000 1.019 174 N CA 1.144 54.199 53.050 0.008 0.000 0.856 174 N CB -0.244 38.252 38.487 0.015 0.000 0.993 174 N HN 0.486 nan 8.380 nan 0.000 0.426 175 Q N 0.730 120.504 119.800 -0.043 0.000 1.967 175 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 175 Q C 2.369 178.337 176.000 -0.053 0.000 0.985 175 Q CA 0.952 56.727 55.803 -0.045 0.000 0.839 175 Q CB -0.528 28.171 28.738 -0.064 0.000 0.906 175 Q HN 0.364 nan 8.270 nan 0.000 0.423 176 L N 0.709 121.878 121.223 -0.090 0.000 2.051 176 L HA -0.230 4.110 4.340 -0.000 0.000 0.214 176 L C 2.400 179.252 176.870 -0.029 0.000 1.076 176 L CA 1.007 55.808 54.840 -0.065 0.000 0.758 176 L CB -0.504 41.494 42.059 -0.102 0.000 0.890 176 L HN 0.230 nan 8.230 nan 0.000 0.433 177 L N -0.589 120.671 121.223 0.062 0.000 2.549 177 L HA -0.180 4.160 4.340 -0.000 0.000 0.230 177 L C 1.754 178.651 176.870 0.044 0.000 1.162 177 L CA 0.543 55.470 54.840 0.145 0.000 0.834 177 L CB -0.297 41.862 42.059 0.167 0.000 0.947 177 L HN 0.323 nan 8.230 nan 0.000 0.452 178 D N -0.592 119.796 120.400 -0.020 0.000 2.514 178 D HA 0.045 4.685 4.640 -0.000 0.000 0.249 178 D C 2.148 178.412 176.300 -0.060 0.000 1.036 178 D CA 0.387 54.373 54.000 -0.022 0.000 0.911 178 D CB 0.406 41.206 40.800 0.000 0.000 1.145 178 D HN 0.147 nan 8.370 nan 0.000 0.495 179 I N 0.796 121.310 120.570 -0.094 0.000 2.252 179 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 179 I C 0.612 176.527 176.117 -0.336 0.000 1.102 179 I CA 0.731 61.989 61.300 -0.069 0.000 1.385 179 I CB -0.175 37.811 38.000 -0.023 0.000 1.064 179 I HN -0.067 nan 8.210 nan 0.000 0.414 180 K N 1.282 121.229 120.400 -0.755 0.000 3.451 180 K HA -0.205 4.115 4.320 -0.000 0.000 0.273 180 K C 0.720 176.302 176.600 -1.697 0.000 0.944 180 K CA 0.426 55.814 56.287 -1.499 0.000 0.734 180 K CB -1.233 30.830 32.500 -0.728 0.000 1.437 180 K HN 0.717 nan 8.250 nan 0.000 0.454 181 W N -0.329 119.942 121.300 -1.715 0.000 2.538 181 W HA -0.183 4.476 4.660 -0.001 0.000 0.254 181 W C 0.895 176.701 176.519 -1.187 0.000 1.249 181 W CA 0.969 57.053 57.345 -2.103 0.000 1.253 181 W CB -1.009 27.451 29.460 -1.666 0.000 1.130 181 W HN 0.522 nan 8.180 nan 0.000 0.618 182 W N 1.478 122.056 121.300 -1.203 0.000 2.678 182 W HA 0.135 4.795 4.660 -0.000 0.000 0.256 182 W C 1.335 177.740 176.519 -0.190 0.000 1.280 182 W CA 0.688 57.571 57.345 -0.770 0.000 1.345 182 W CB -1.692 27.267 29.460 -0.836 0.000 1.118 182 W HN -0.270 nan 8.180 nan 0.000 0.629 183 N N -0.312 118.260 118.700 -0.213 0.000 2.412 183 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 183 N C -0.001 175.640 175.510 0.218 0.000 1.101 183 N CA 0.320 53.408 53.050 0.063 0.000 0.881 183 N CB -0.283 38.217 38.487 0.022 0.000 0.969 183 N HN 0.028 nan 8.380 nan 0.000 0.459 184 W N 2.344 123.704 121.300 0.100 0.000 2.184 184 W HA 0.308 4.968 4.660 0.000 0.000 0.338 184 W C -1.873 174.740 176.519 0.156 0.000 1.257 184 W CA -2.478 54.931 57.345 0.106 0.000 1.243 184 W CB -1.117 28.403 29.460 0.100 0.000 1.122 184 W HN -0.090 nan 8.180 nan 0.000 0.585 185 P HA 0.051 nan 4.420 nan 0.000 0.270 185 P C 1.014 178.489 177.300 0.291 0.000 1.223 185 P CA -0.093 63.166 63.100 0.265 0.000 0.785 185 P CB 0.829 32.632 31.700 0.172 0.000 0.923 186 I N 0.747 121.480 120.570 0.272 0.000 3.176 186 I HA -0.168 4.002 4.170 -0.000 0.000 0.275 186 I C 1.090 177.311 176.117 0.173 0.000 1.298 186 I CA 1.070 62.519 61.300 0.249 0.000 1.445 186 I CB -0.082 38.075 38.000 0.262 0.000 1.075 186 I HN 0.278 nan 8.210 nan 0.000 0.482 187 D N 0.783 121.271 120.400 0.147 0.000 2.117 187 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 187 D C 2.128 178.478 176.300 0.083 0.000 0.982 187 D CA 1.575 55.632 54.000 0.096 0.000 0.828 187 D CB 0.147 40.990 40.800 0.071 0.000 0.967 187 D HN 0.425 nan 8.370 nan 0.000 0.464 188 I N 0.788 121.422 120.570 0.106 0.000 2.296 188 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 188 I C 2.534 178.752 176.117 0.170 0.000 1.087 188 I CA 0.389 61.737 61.300 0.081 0.000 1.393 188 I CB -0.091 37.920 38.000 0.019 0.000 1.093 188 I HN -0.114 nan 8.210 nan 0.000 0.421 189 I N 1.164 121.908 120.570 0.290 0.000 2.145 189 I HA -0.376 3.794 4.170 -0.000 0.000 0.244 189 I C 2.223 178.397 176.117 0.095 0.000 1.075 189 I CA 1.380 62.837 61.300 0.261 0.000 1.332 189 I CB -0.609 37.540 38.000 0.249 0.000 1.033 189 I HN 0.333 nan 8.210 nan 0.000 0.410 190 N N 0.980 119.729 118.700 0.082 0.000 2.242 190 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 190 N C 0.916 176.433 175.510 0.011 0.000 1.005 190 N CA 1.385 54.456 53.050 0.036 0.000 0.877 190 N CB -0.199 38.318 38.487 0.050 0.000 0.983 190 N HN 0.577 nan 8.380 nan 0.000 0.439 191 E N -0.822 119.387 120.200 0.015 0.000 2.569 191 E HA 0.202 4.551 4.350 -0.000 0.000 0.205 191 E C -0.038 176.553 176.600 -0.016 0.000 1.006 191 E CA -0.125 56.271 56.400 -0.006 0.000 0.985 191 E CB 0.336 30.030 29.700 -0.010 0.000 1.060 191 E HN 0.290 nan 8.360 nan 0.000 0.460 192 N N 0.273 118.962 118.700 -0.018 0.000 2.081 192 N HA 0.156 4.895 4.740 -0.000 0.000 0.230 192 N C 1.280 176.711 175.510 -0.133 0.000 1.351 192 N CA 0.054 53.081 53.050 -0.038 0.000 0.840 192 N CB 0.814 39.336 38.487 0.058 0.000 1.189 192 N HN 0.110 nan 8.380 nan 0.000 0.503 193 I N 1.229 121.711 120.570 -0.148 0.000 2.248 193 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 193 I C 1.702 177.692 176.117 -0.212 0.000 1.107 193 I CA 1.493 62.657 61.300 -0.226 0.000 1.373 193 I CB -0.078 37.828 38.000 -0.156 0.000 1.055 193 I HN -0.010 nan 8.210 nan 0.000 0.418 194 D N 1.103 121.418 120.400 -0.141 0.000 2.117 194 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 194 D C 2.090 178.309 176.300 -0.135 0.000 0.982 194 D CA 1.201 55.130 54.000 -0.118 0.000 0.828 194 D CB -0.100 40.651 40.800 -0.081 0.000 0.967 194 D HN 0.364 nan 8.370 nan 0.000 0.464 195 K N -0.014 120.302 120.400 -0.140 0.000 2.439 195 K HA 0.039 4.359 4.320 -0.000 0.000 0.197 195 K C 1.948 178.418 176.600 -0.217 0.000 1.041 195 K CA 0.305 56.508 56.287 -0.140 0.000 0.970 195 K CB 0.406 32.848 32.500 -0.097 0.000 0.773 195 K HN 0.197 nan 8.250 nan 0.000 0.479 196 I N 0.319 120.695 120.570 -0.324 0.000 2.731 196 I HA -0.131 4.039 4.170 -0.000 0.000 0.260 196 I C 1.694 177.610 176.117 -0.334 0.000 1.138 196 I CA 0.581 61.567 61.300 -0.523 0.000 1.461 196 I CB 0.146 37.575 38.000 -0.951 0.000 1.128 196 I HN 0.029 nan 8.210 nan 0.000 0.438 197 L N 1.004 122.080 121.223 -0.244 0.000 2.551 197 L HA -0.108 4.232 4.340 -0.000 0.000 0.228 197 L C 1.057 177.878 176.870 -0.081 0.000 1.153 197 L CA 0.727 55.483 54.840 -0.139 0.000 0.851 197 L CB -0.357 41.630 42.059 -0.121 0.000 0.959 197 L HN 0.435 nan 8.230 nan 0.000 0.451 198 D N -3.463 116.878 120.400 -0.099 0.000 2.556 198 D HA -0.041 4.599 4.640 -0.000 0.000 0.237 198 D C 0.443 176.685 176.300 -0.095 0.000 1.296 198 D CA -0.277 53.683 54.000 -0.067 0.000 0.807 198 D CB -0.154 40.610 40.800 -0.061 0.000 1.084 198 D HN -0.094 nan 8.370 nan 0.000 0.510 199 N N 0.121 118.736 118.700 -0.141 0.000 2.708 199 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 199 N C 0.849 176.253 175.510 -0.177 0.000 1.123 199 N CA 1.144 54.069 53.050 -0.208 0.000 0.739 199 N CB -1.625 36.657 38.487 -0.341 0.000 1.113 199 N HN 0.467 nan 8.380 nan 0.000 0.561 200 S N -2.163 113.458 115.700 -0.131 0.000 2.528 200 S HA 0.083 4.553 4.470 -0.000 0.000 0.219 200 S C 1.920 176.468 174.600 -0.086 0.000 0.985 200 S CA 0.534 58.674 58.200 -0.100 0.000 0.914 200 S CB -0.093 63.061 63.200 -0.076 0.000 0.776 200 S HN 0.275 nan 8.310 nan 0.000 0.526 201 I N 1.824 122.333 120.570 -0.101 0.000 2.597 201 I HA -0.097 4.073 4.170 -0.000 0.000 0.262 201 I C 1.911 178.015 176.117 -0.021 0.000 1.194 201 I CA 1.082 62.350 61.300 -0.053 0.000 1.437 201 I CB -1.301 36.646 38.000 -0.089 0.000 1.096 201 I HN 0.592 nan 8.210 nan 0.000 0.451 202 I N -0.308 120.225 120.570 -0.062 0.000 2.286 202 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 202 I C 2.739 178.834 176.117 -0.037 0.000 1.104 202 I CA 1.339 62.608 61.300 -0.052 0.000 1.397 202 I CB -0.696 37.247 38.000 -0.095 0.000 1.072 202 I HN 0.160 nan 8.210 nan 0.000 0.417 203 R N 0.880 121.353 120.500 -0.044 0.000 2.115 203 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 203 R C 1.008 177.293 176.300 -0.024 0.000 1.111 203 R CA 0.870 56.949 56.100 -0.034 0.000 0.976 203 R CB -0.369 29.908 30.300 -0.038 0.000 0.870 203 R HN 0.318 nan 8.270 nan 0.000 0.445 204 E N 0.662 120.849 120.200 -0.021 0.000 2.365 204 E HA 0.031 4.380 4.350 -0.000 0.000 0.188 204 E C 0.715 177.309 176.600 -0.010 0.000 1.102 204 E CA 0.197 56.586 56.400 -0.018 0.000 0.927 204 E CB 0.319 30.006 29.700 -0.021 0.000 1.073 204 E HN 0.086 nan 8.360 nan 0.000 0.467 205 V N -0.714 119.200 119.914 -0.001 0.000 3.382 205 V HA 0.189 4.309 4.120 -0.000 0.000 0.296 205 V C 0.230 176.320 176.094 -0.006 0.000 1.529 205 V CA -0.120 62.181 62.300 0.002 0.000 1.048 205 V CB -0.008 31.844 31.823 0.048 0.000 0.878 205 V HN 0.123 nan 8.190 nan 0.000 0.442 206 I N 0.000 120.564 120.570 -0.010 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.292 61.300 -0.012 0.000 1.566 206 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494