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 2tnf_1_B DATA FIRST_RESID 9 DATA SEQUENCE SDKPVAHVVA NHQVEEQLEW LSQRANALLA NGMDLKDNQL VVPADGLYLV DATA SEQUENCE YSQVLFKGQG cPDYXVLLTH TVSRFAISYQ EKVNLLSAVK SPcPKDTPEG DATA SEQUENCE AELKPWYEPI YLGGVFQLEK GDQLSAEVNL PKYLDFAESG QVYFGVIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.601 174.600 0.001 0.000 1.055 9 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 9 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 10 D N 1.619 122.019 120.400 -0.000 0.000 2.449 10 D HA 0.208 4.848 4.640 0.001 0.000 0.210 10 D C -0.076 176.226 176.300 0.004 0.000 1.094 10 D CA 0.005 54.006 54.000 0.002 0.000 0.846 10 D CB 0.437 41.236 40.800 -0.002 0.000 1.003 10 D HN 0.469 nan 8.370 nan 0.000 0.504 11 K N 2.346 122.747 120.400 0.002 0.000 2.379 11 K HA 0.201 4.521 4.320 0.001 0.000 0.284 11 K C -2.550 174.068 176.600 0.029 0.000 1.044 11 K CA -1.433 54.856 56.287 0.003 0.000 0.974 11 K CB 0.494 32.989 32.500 -0.008 0.000 0.962 11 K HN -0.149 nan 8.250 nan 0.000 0.474 12 P HA -0.068 nan 4.420 nan 0.000 0.262 12 P C -0.867 176.491 177.300 0.097 0.000 1.182 12 P CA 0.097 63.252 63.100 0.093 0.000 0.761 12 P CB 0.623 32.438 31.700 0.191 0.000 0.795 13 V N 2.764 122.711 119.914 0.056 0.000 2.932 13 V HA 0.831 4.952 4.120 0.001 0.000 0.307 13 V C -1.626 174.470 176.094 0.003 0.000 1.147 13 V CA -0.617 61.711 62.300 0.047 0.000 0.951 13 V CB 2.055 33.907 31.823 0.049 0.000 1.031 13 V HN 0.627 nan 8.190 nan 0.000 0.426 14 A N 3.979 126.784 122.820 -0.024 0.000 2.547 14 A HA 0.830 5.150 4.320 0.001 0.000 0.297 14 A C -1.617 175.928 177.584 -0.066 0.000 1.056 14 A CA -0.351 51.632 52.037 -0.089 0.000 0.688 14 A CB 1.610 20.472 19.000 -0.231 0.000 1.282 14 A HN 1.607 nan 8.150 nan 0.000 0.400 15 H N 0.889 119.884 119.070 -0.126 0.000 3.021 15 H HA 0.515 5.072 4.556 0.001 0.000 0.293 15 H C -0.931 174.363 175.328 -0.056 0.000 1.244 15 H CA -0.240 55.761 56.048 -0.078 0.000 1.596 15 H CB 0.989 30.776 29.762 0.042 0.000 1.720 15 H HN 0.922 nan 8.280 nan 0.000 0.537 16 V N 2.872 122.589 119.914 -0.328 0.000 2.713 16 V HA 0.832 4.953 4.120 0.001 0.000 0.307 16 V C -0.032 176.064 176.094 0.004 0.000 1.052 16 V CA -0.368 61.855 62.300 -0.128 0.000 0.967 16 V CB 1.381 33.141 31.823 -0.106 0.000 1.019 16 V HN 0.538 nan 8.190 nan 0.000 0.459 17 V N 0.139 120.198 119.914 0.243 0.000 3.001 17 V HA 0.998 5.119 4.120 0.001 0.000 0.314 17 V C 0.377 176.688 176.094 0.361 0.000 1.099 17 V CA -0.550 61.969 62.300 0.365 0.000 0.989 17 V CB 1.329 33.285 31.823 0.222 0.000 1.040 17 V HN 1.784 nan 8.190 nan 0.000 0.434 18 A N 2.203 125.130 122.820 0.179 0.000 2.462 18 A HA 0.376 4.696 4.320 0.001 0.000 0.243 18 A C 0.438 177.815 177.584 -0.345 0.000 1.076 18 A CA 0.015 51.879 52.037 -0.289 0.000 0.773 18 A CB -0.297 18.393 19.000 -0.516 0.000 1.010 18 A HN 1.095 nan 8.150 nan 0.000 0.493 19 N N 1.216 119.658 118.700 -0.431 0.000 2.416 19 N HA 0.025 4.766 4.740 0.001 0.000 0.265 19 N C 0.871 176.048 175.510 -0.554 0.000 1.195 19 N CA 0.167 53.033 53.050 -0.306 0.000 0.943 19 N CB 0.241 38.574 38.487 -0.257 0.000 1.115 19 N HN 0.739 nan 8.380 nan 0.000 0.481 20 H N 1.277 120.099 119.070 -0.413 0.000 2.555 20 H HA 0.132 4.689 4.556 0.001 0.000 0.269 20 H C 0.511 175.826 175.328 -0.023 0.000 0.988 20 H CA 0.501 56.410 56.048 -0.233 0.000 1.178 20 H CB 0.320 30.079 29.762 -0.004 0.000 1.373 20 H HN 0.531 nan 8.280 nan 0.000 0.588 21 Q N 0.945 120.466 119.800 -0.464 0.000 2.360 21 Q HA 0.136 4.477 4.340 0.001 0.000 0.202 21 Q C -0.043 175.878 176.000 -0.132 0.000 0.915 21 Q CA 0.153 55.765 55.803 -0.319 0.000 0.943 21 Q CB 1.397 29.908 28.738 -0.378 0.000 1.064 21 Q HN 0.374 nan 8.270 nan 0.000 0.511 22 V N 2.502 122.357 119.914 -0.099 0.000 2.233 22 V HA 0.127 4.248 4.120 0.001 0.000 0.261 22 V C -0.177 175.988 176.094 0.119 0.000 1.076 22 V CA -0.351 61.929 62.300 -0.032 0.000 1.001 22 V CB 0.395 32.164 31.823 -0.091 0.000 1.206 22 V HN 0.167 nan 8.190 nan 0.000 0.468 23 E N 2.360 122.643 120.200 0.139 0.000 2.467 23 E HA 0.065 4.415 4.350 0.001 0.000 0.264 23 E C 0.605 177.240 176.600 0.057 0.000 1.020 23 E CA 0.421 56.905 56.400 0.141 0.000 0.945 23 E CB 0.165 29.882 29.700 0.028 0.000 0.942 23 E HN 0.649 nan 8.360 nan 0.000 0.449 24 E N 0.310 120.502 120.200 -0.014 0.000 3.170 24 E HA -0.293 4.057 4.350 0.001 0.000 0.284 24 E C -0.531 176.066 176.600 -0.005 0.000 0.967 24 E CA 0.620 56.980 56.400 -0.066 0.000 0.919 24 E CB -1.046 28.590 29.700 -0.108 0.000 1.469 24 E HN 0.509 nan 8.360 nan 0.000 0.444 25 Q N -0.312 119.543 119.800 0.091 0.000 2.418 25 Q HA 0.589 4.930 4.340 0.001 0.000 0.282 25 Q C -1.443 174.573 176.000 0.026 0.000 1.044 25 Q CA -0.999 54.822 55.803 0.029 0.000 0.813 25 Q CB 2.084 30.811 28.738 -0.018 0.000 1.428 25 Q HN 0.058 nan 8.270 nan 0.000 0.402 26 L N 1.880 123.033 121.223 -0.116 0.000 2.301 26 L HA 0.390 4.731 4.340 0.001 0.000 0.278 26 L C -1.082 175.492 176.870 -0.492 0.000 1.022 26 L CA 0.214 54.853 54.840 -0.335 0.000 0.854 26 L CB 1.077 42.910 42.059 -0.377 0.000 1.226 26 L HN 0.630 nan 8.230 nan 0.000 0.429 27 E N 4.505 124.398 120.200 -0.512 0.000 2.185 27 E HA 0.232 4.583 4.350 0.001 0.000 0.261 27 E C -1.492 174.890 176.600 -0.362 0.000 0.879 27 E CA -0.667 55.508 56.400 -0.374 0.000 0.756 27 E CB 0.750 30.324 29.700 -0.210 0.000 1.152 27 E HN 0.594 nan 8.360 nan 0.000 0.416 28 W N 5.166 126.455 121.300 -0.018 0.000 2.266 28 W HA 0.326 4.987 4.660 0.001 0.000 0.317 28 W C -0.161 176.349 176.519 -0.015 0.000 1.310 28 W CA -0.593 56.754 57.345 0.004 0.000 1.207 28 W CB 0.641 30.150 29.460 0.081 0.000 1.199 28 W HN 0.279 nan 8.180 nan 0.000 0.544 29 L N 2.519 123.893 121.223 0.251 0.000 2.370 29 L HA 0.369 4.709 4.340 0.001 0.000 0.266 29 L C 0.945 177.881 176.870 0.111 0.000 1.002 29 L CA -0.659 54.259 54.840 0.130 0.000 0.818 29 L CB 2.229 44.336 42.059 0.080 0.000 1.325 29 L HN 0.577 nan 8.230 nan 0.000 0.418 30 S N -0.970 114.772 115.700 0.070 0.000 2.506 30 S HA 0.060 4.531 4.470 0.001 0.000 0.219 30 S C 0.668 175.298 174.600 0.049 0.000 1.031 30 S CA -0.318 57.911 58.200 0.050 0.000 0.911 30 S CB 0.244 63.459 63.200 0.025 0.000 0.812 30 S HN 0.598 nan 8.310 nan 0.000 0.497 31 Q N 2.275 122.103 119.800 0.047 0.000 3.223 31 Q HA 0.336 4.677 4.340 0.001 0.000 0.299 31 Q C -0.604 175.426 176.000 0.050 0.000 1.385 31 Q CA 0.372 56.200 55.803 0.042 0.000 0.942 31 Q CB -0.151 28.608 28.738 0.034 0.000 1.748 31 Q HN 0.355 nan 8.270 nan 0.000 0.523 32 R N -0.869 119.663 120.500 0.053 0.000 2.698 32 R HA 0.420 4.761 4.340 0.001 0.000 0.275 32 R C 0.439 176.766 176.300 0.046 0.000 1.001 32 R CA -0.391 55.739 56.100 0.051 0.000 0.896 32 R CB 1.165 31.503 30.300 0.063 0.000 1.218 32 R HN 0.196 nan 8.270 nan 0.000 0.462 33 A N 1.779 124.619 122.820 0.033 0.000 1.948 33 A HA -0.167 4.154 4.320 0.001 0.000 0.220 33 A C 0.822 178.422 177.584 0.027 0.000 1.177 33 A CA 1.538 53.590 52.037 0.025 0.000 0.636 33 A CB -0.124 18.885 19.000 0.015 0.000 0.815 33 A HN 0.604 nan 8.150 nan 0.000 0.449 34 N N -0.401 118.322 118.700 0.038 0.000 2.380 34 N HA 0.416 5.157 4.740 0.001 0.000 0.255 34 N C -0.214 175.353 175.510 0.094 0.000 1.158 34 N CA 0.645 53.716 53.050 0.035 0.000 0.878 34 N CB 0.624 39.119 38.487 0.012 0.000 1.138 34 N HN 0.475 nan 8.380 nan 0.000 0.509 35 A N 0.380 123.267 122.820 0.113 0.000 2.322 35 A HA 0.880 5.201 4.320 0.001 0.000 0.327 35 A C -0.542 177.105 177.584 0.104 0.000 1.134 35 A CA -0.375 51.763 52.037 0.168 0.000 0.831 35 A CB 1.294 20.370 19.000 0.127 0.000 1.288 35 A HN 0.192 nan 8.150 nan 0.000 0.472 36 L N -0.068 121.217 121.223 0.104 0.000 2.466 36 L HA 0.624 4.965 4.340 0.001 0.000 0.258 36 L C -1.651 175.230 176.870 0.017 0.000 0.973 36 L CA -0.651 54.222 54.840 0.055 0.000 0.826 36 L CB 2.457 44.552 42.059 0.059 0.000 1.372 36 L HN 0.598 nan 8.230 nan 0.000 0.409 37 L N 2.767 123.991 121.223 0.002 0.000 2.564 37 L HA 0.786 5.127 4.340 0.001 0.000 0.259 37 L C -1.047 175.817 176.870 -0.010 0.000 1.101 37 L CA 0.244 55.071 54.840 -0.022 0.000 0.900 37 L CB 1.142 43.185 42.059 -0.025 0.000 1.110 37 L HN 0.693 nan 8.230 nan 0.000 0.468 38 A N 2.204 125.021 122.820 -0.006 0.000 2.564 38 A HA 0.746 5.067 4.320 0.001 0.000 0.288 38 A C -0.048 177.541 177.584 0.008 0.000 1.164 38 A CA -0.377 51.662 52.037 0.002 0.000 0.712 38 A CB 1.048 20.052 19.000 0.007 0.000 1.303 38 A HN 0.563 nan 8.150 nan 0.000 0.418 39 N N -0.632 118.074 118.700 0.010 0.000 2.721 39 N HA -0.213 4.528 4.740 0.001 0.000 0.249 39 N C 0.919 176.442 175.510 0.022 0.000 1.072 39 N CA 2.686 55.746 53.050 0.016 0.000 0.710 39 N CB -1.307 37.192 38.487 0.020 0.000 0.993 39 N HN 2.254 nan 8.380 nan 0.000 0.547 40 G N -2.167 106.641 108.800 0.013 0.000 2.259 40 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 40 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 40 G C 0.114 175.014 174.900 -0.000 0.000 1.001 40 G CA 0.220 45.328 45.100 0.013 0.000 0.627 40 G HN 0.232 nan 8.290 nan 0.000 0.501 41 M N 2.085 121.680 119.600 -0.008 0.000 2.238 41 M HA 0.375 4.855 4.480 0.001 0.000 0.350 41 M C -0.322 175.947 176.300 -0.053 0.000 1.321 41 M CA 0.372 55.644 55.300 -0.046 0.000 1.097 41 M CB 0.357 32.918 32.600 -0.065 0.000 1.713 41 M HN 0.184 nan 8.290 nan 0.000 0.455 42 D N 2.534 122.894 120.400 -0.066 0.000 2.433 42 D HA 0.548 5.188 4.640 0.001 0.000 0.236 42 D C -1.155 175.106 176.300 -0.065 0.000 1.026 42 D CA -0.478 53.491 54.000 -0.051 0.000 0.884 42 D CB 2.553 43.332 40.800 -0.034 0.000 1.384 42 D HN 0.348 nan 8.370 nan 0.000 0.477 43 L N 1.486 122.685 121.223 -0.040 0.000 2.342 43 L HA 0.443 4.783 4.340 0.001 0.000 0.276 43 L C -0.959 175.916 176.870 0.007 0.000 0.997 43 L CA -0.174 54.653 54.840 -0.022 0.000 0.838 43 L CB 0.763 42.818 42.059 -0.007 0.000 1.224 43 L HN 0.236 nan 8.230 nan 0.000 0.416 44 K N 3.770 124.180 120.400 0.017 0.000 2.513 44 K HA 0.354 4.675 4.320 0.001 0.000 0.251 44 K C -0.988 175.633 176.600 0.035 0.000 0.939 44 K CA -0.487 55.812 56.287 0.021 0.000 0.793 44 K CB 1.387 33.892 32.500 0.009 0.000 1.241 44 K HN 0.660 nan 8.250 nan 0.000 0.431 45 D N 2.991 123.411 120.400 0.032 0.000 2.689 45 D HA -0.217 4.424 4.640 0.001 0.000 0.237 45 D C -0.164 176.173 176.300 0.061 0.000 1.148 45 D CA 1.336 55.355 54.000 0.030 0.000 0.656 45 D CB -0.868 39.939 40.800 0.012 0.000 1.050 45 D HN 0.910 nan 8.370 nan 0.000 0.426 46 N N -0.860 117.901 118.700 0.102 0.000 2.828 46 N HA -0.251 4.490 4.740 0.001 0.000 0.248 46 N C -0.746 174.940 175.510 0.294 0.000 1.044 46 N CA 1.682 54.854 53.050 0.203 0.000 0.851 46 N CB -0.444 38.130 38.487 0.144 0.000 1.136 46 N HN 0.640 nan 8.380 nan 0.000 0.572 47 Q N -0.194 119.712 119.800 0.177 0.000 2.377 47 Q HA 0.578 4.918 4.340 0.001 0.000 0.271 47 Q C -0.397 175.640 176.000 0.062 0.000 1.077 47 Q CA -0.779 55.124 55.803 0.168 0.000 0.820 47 Q CB 1.856 30.653 28.738 0.098 0.000 1.347 47 Q HN 0.177 nan 8.270 nan 0.000 0.444 48 L N 2.115 123.337 121.223 -0.002 0.000 2.290 48 L HA 0.392 4.732 4.340 0.001 0.000 0.284 48 L C -0.776 176.009 176.870 -0.142 0.000 1.078 48 L CA -0.742 53.978 54.840 -0.201 0.000 0.815 48 L CB 0.895 42.623 42.059 -0.551 0.000 1.162 48 L HN 0.321 nan 8.230 nan 0.000 0.435 49 V N 4.689 124.525 119.914 -0.130 0.000 2.398 49 V HA 0.279 4.400 4.120 0.001 0.000 0.286 49 V C 0.272 176.274 176.094 -0.153 0.000 1.026 49 V CA -0.710 61.520 62.300 -0.115 0.000 0.868 49 V CB 1.944 33.728 31.823 -0.065 0.000 0.982 49 V HN 0.378 nan 8.190 nan 0.000 0.443 50 V N 8.174 127.964 119.914 -0.205 0.000 2.583 50 V HA 0.232 4.353 4.120 0.001 0.000 0.287 50 V C -0.890 175.147 176.094 -0.095 0.000 1.051 50 V CA -0.787 61.356 62.300 -0.260 0.000 1.010 50 V CB 2.067 33.576 31.823 -0.523 0.000 0.988 50 V HN 0.842 nan 8.190 nan 0.000 0.478 51 P HA 0.235 nan 4.420 nan 0.000 0.251 51 P C -0.144 177.194 177.300 0.064 0.000 1.223 51 P CA 0.452 63.570 63.100 0.029 0.000 0.796 51 P CB 0.775 32.498 31.700 0.038 0.000 1.068 52 A N -0.385 122.513 122.820 0.131 0.000 2.604 52 A HA 0.487 4.808 4.320 0.001 0.000 0.295 52 A C -1.402 176.303 177.584 0.201 0.000 1.067 52 A CA -0.613 51.502 52.037 0.131 0.000 0.683 52 A CB 0.534 19.597 19.000 0.106 0.000 1.281 52 A HN -0.212 nan 8.150 nan 0.000 0.407 53 D N 0.258 120.736 120.400 0.130 0.000 2.443 53 D HA 0.502 5.143 4.640 0.001 0.000 0.239 53 D C 0.655 177.040 176.300 0.142 0.000 1.136 53 D CA 2.107 56.191 54.000 0.140 0.000 0.879 53 D CB 1.140 41.987 40.800 0.078 0.000 1.195 53 D HN 1.253 nan 8.370 nan 0.000 0.443 54 G N 0.013 108.918 108.800 0.176 0.000 2.337 54 G HA2 0.227 4.187 3.960 0.001 0.000 0.298 54 G HA3 0.227 4.187 3.960 0.001 0.000 0.298 54 G C -1.550 173.359 174.900 0.015 0.000 1.335 54 G CA -1.035 44.069 45.100 0.006 0.000 0.875 54 G HN 0.371 nan 8.290 nan 0.000 0.579 55 L N 0.262 121.400 121.223 -0.141 0.000 2.326 55 L HA 0.629 4.969 4.340 0.001 0.000 0.278 55 L C -0.817 175.913 176.870 -0.233 0.000 1.092 55 L CA -0.558 54.249 54.840 -0.054 0.000 0.810 55 L CB 0.925 42.952 42.059 -0.052 0.000 1.153 55 L HN 0.537 nan 8.230 nan 0.000 0.439 56 Y N 2.649 123.005 120.300 0.094 0.000 2.457 56 Y HA 0.388 4.939 4.550 0.001 0.000 0.343 56 Y C -0.416 175.575 175.900 0.152 0.000 0.994 56 Y CA -0.870 57.294 58.100 0.106 0.000 1.031 56 Y CB 2.060 40.581 38.460 0.101 0.000 1.246 56 Y HN 0.316 nan 8.280 nan 0.000 0.449 57 L N 4.267 125.668 121.223 0.296 0.000 2.281 57 L HA 0.687 5.028 4.340 0.001 0.000 0.285 57 L C -1.160 175.927 176.870 0.362 0.000 1.074 57 L CA -0.300 54.716 54.840 0.294 0.000 0.817 57 L CB 0.414 42.626 42.059 0.254 0.000 1.168 57 L HN 0.428 nan 8.230 nan 0.000 0.434 58 V N 6.900 127.050 119.914 0.392 0.000 2.495 58 V HA 0.576 4.696 4.120 0.001 0.000 0.298 58 V C -0.734 175.553 176.094 0.322 0.000 1.031 58 V CA -0.533 61.933 62.300 0.276 0.000 0.871 58 V CB 1.106 33.082 31.823 0.255 0.000 0.988 58 V HN 0.775 nan 8.190 nan 0.000 0.432 59 Y N 1.824 122.235 120.300 0.184 0.000 2.625 59 Y HA 0.898 5.449 4.550 0.001 0.000 0.338 59 Y C -0.555 175.386 175.900 0.069 0.000 1.123 59 Y CA -1.121 57.023 58.100 0.073 0.000 1.046 59 Y CB 1.995 40.536 38.460 0.136 0.000 1.299 59 Y HN 0.576 nan 8.280 nan 0.000 0.464 60 S N 1.028 116.713 115.700 -0.024 0.000 2.558 60 S HA 0.405 4.875 4.470 0.001 0.000 0.277 60 S C -2.228 172.274 174.600 -0.163 0.000 1.143 60 S CA -0.674 57.498 58.200 -0.045 0.000 0.865 60 S CB 1.823 64.968 63.200 -0.092 0.000 1.102 60 S HN 1.052 nan 8.310 nan 0.000 0.454 61 Q N 2.626 122.193 119.800 -0.388 0.000 2.372 61 Q HA 0.760 5.100 4.340 0.001 0.000 0.273 61 Q C -1.426 174.316 176.000 -0.430 0.000 1.078 61 Q CA -0.832 54.723 55.803 -0.414 0.000 0.806 61 Q CB 2.000 30.329 28.738 -0.682 0.000 1.332 61 Q HN 0.824 nan 8.270 nan 0.000 0.435 62 V N 0.903 120.534 119.914 -0.472 0.000 2.962 62 V HA 0.805 4.925 4.120 0.001 0.000 0.313 62 V C -1.553 174.286 176.094 -0.426 0.000 1.099 62 V CA -1.011 60.951 62.300 -0.563 0.000 0.971 62 V CB 1.873 33.099 31.823 -0.995 0.000 1.028 62 V HN 0.753 nan 8.190 nan 0.000 0.430 63 L N 2.939 123.931 121.223 -0.386 0.000 2.381 63 L HA 0.819 5.160 4.340 0.001 0.000 0.274 63 L C -1.347 175.383 176.870 -0.234 0.000 0.988 63 L CA -0.183 54.555 54.840 -0.171 0.000 0.824 63 L CB 1.513 43.579 42.059 0.011 0.000 1.263 63 L HN 0.680 nan 8.230 nan 0.000 0.410 64 F N 4.088 124.101 119.950 0.105 0.000 2.507 64 F HA 0.698 5.225 4.527 0.001 0.000 0.327 64 F C 0.110 175.887 175.800 -0.038 0.000 1.068 64 F CA -0.516 57.540 58.000 0.094 0.000 0.965 64 F CB 1.754 40.912 39.000 0.263 0.000 1.192 64 F HN 0.377 nan 8.300 nan 0.000 0.476 65 K N 0.850 121.129 120.400 -0.202 0.000 2.502 65 K HA 0.805 5.125 4.320 0.001 0.000 0.257 65 K C -1.277 174.496 176.600 -1.378 0.000 0.938 65 K CA -0.730 54.992 56.287 -0.941 0.000 0.819 65 K CB 2.463 34.505 32.500 -0.762 0.000 1.333 65 K HN 0.872 nan 8.250 nan 0.000 0.434 66 G N 2.032 109.517 108.800 -2.191 0.000 2.720 66 G HA2 0.311 4.271 3.960 0.001 0.000 0.295 66 G HA3 0.311 4.271 3.960 0.001 0.000 0.295 66 G C -1.769 172.496 174.900 -1.058 0.000 1.437 66 G CA -0.506 43.720 45.100 -1.456 0.000 0.886 66 G HN 0.372 nan 8.290 nan 0.000 0.509 67 Q N 0.460 120.037 119.800 -0.372 0.000 2.333 67 Q HA 0.581 4.922 4.340 0.001 0.000 0.265 67 Q C 0.572 176.584 176.000 0.021 0.000 0.989 67 Q CA 0.272 55.971 55.803 -0.173 0.000 0.842 67 Q CB 1.820 30.482 28.738 -0.127 0.000 1.262 67 Q HN 1.724 nan 8.270 nan 0.000 0.451 68 G N 1.127 109.984 108.800 0.095 0.000 2.750 68 G HA2 -0.249 3.711 3.960 0.001 0.000 0.228 68 G HA3 -0.249 3.711 3.960 0.001 0.000 0.228 68 G C -0.456 174.582 174.900 0.231 0.000 1.367 68 G CA -0.396 44.785 45.100 0.135 0.000 0.871 68 G HN 0.683 nan 8.290 nan 0.000 0.560 69 c N 1.591 120.278 118.600 0.144 0.000 3.482 69 c HA 0.452 5.022 4.570 0.001 0.000 0.208 69 c C -0.581 173.549 174.090 0.067 0.000 1.306 69 c CA 0.030 56.423 56.329 0.106 0.000 1.254 69 c CB 1.003 43.526 42.510 0.021 0.000 1.832 69 c HN 0.702 nan 8.230 nan 0.000 0.554 70 P HA 0.018 nan 4.420 nan 0.000 0.229 70 P C -0.190 177.144 177.300 0.058 0.000 1.160 70 P CA 1.507 64.645 63.100 0.062 0.000 0.777 70 P CB 0.576 32.316 31.700 0.066 0.000 0.814 71 D N -1.032 119.403 120.400 0.058 0.000 2.738 71 D HA 0.156 4.797 4.640 0.001 0.000 0.237 71 D C -0.687 175.620 176.300 0.012 0.000 1.123 71 D CA -0.593 53.438 54.000 0.051 0.000 0.856 71 D CB 1.863 42.700 40.800 0.062 0.000 1.552 71 D HN -0.054 nan 8.370 nan 0.000 0.480 75 L N 4.599 125.516 121.223 -0.510 0.000 2.294 75 L HA 0.605 4.946 4.340 0.001 0.000 0.283 75 L C -0.810 175.870 176.870 -0.318 0.000 1.015 75 L CA -0.415 54.194 54.840 -0.385 0.000 0.831 75 L CB 1.435 43.378 42.059 -0.192 0.000 1.217 75 L HN 0.469 nan 8.230 nan 0.000 0.420 76 L N 3.560 124.551 121.223 -0.387 0.000 2.289 76 L HA 0.564 4.905 4.340 0.001 0.000 0.285 76 L C 0.386 177.149 176.870 -0.177 0.000 1.049 76 L CA -0.348 54.229 54.840 -0.439 0.000 0.804 76 L CB 1.721 43.249 42.059 -0.885 0.000 1.195 76 L HN 0.574 nan 8.230 nan 0.000 0.428 77 T N -1.485 113.054 114.554 -0.025 0.000 2.907 77 T HA 0.452 4.802 4.350 0.001 0.000 0.292 77 T C -0.956 173.922 174.700 0.296 0.000 1.043 77 T CA -0.737 61.431 62.100 0.113 0.000 1.003 77 T CB 1.932 70.839 68.868 0.065 0.000 1.084 77 T HN 0.700 nan 8.240 nan 0.000 0.483 78 H N 0.391 119.548 119.070 0.145 0.000 2.782 78 H HA 0.534 5.090 4.556 0.001 0.000 0.347 78 H C -1.518 173.836 175.328 0.043 0.000 1.038 78 H CA -0.728 55.394 56.048 0.123 0.000 1.255 78 H CB 1.843 31.684 29.762 0.132 0.000 1.623 78 H HN 0.801 nan 8.280 nan 0.000 0.525 79 T N 4.777 119.302 114.554 -0.049 0.000 2.952 79 T HA 0.230 4.581 4.350 0.001 0.000 0.305 79 T C -0.842 173.716 174.700 -0.236 0.000 1.064 79 T CA -0.613 61.391 62.100 -0.161 0.000 1.008 79 T CB 1.824 70.663 68.868 -0.048 0.000 1.078 79 T HN 0.280 nan 8.240 nan 0.000 0.459 80 V N 3.082 122.828 119.914 -0.280 0.000 2.370 80 V HA 0.623 4.744 4.120 0.001 0.000 0.283 80 V C -0.054 175.923 176.094 -0.196 0.000 1.023 80 V CA -0.415 61.714 62.300 -0.285 0.000 0.857 80 V CB 1.515 33.163 31.823 -0.290 0.000 0.985 80 V HN 1.013 nan 8.190 nan 0.000 0.443 81 S N 4.487 120.100 115.700 -0.144 0.000 2.638 81 S HA 0.702 5.173 4.470 0.001 0.000 0.302 81 S C -0.479 174.096 174.600 -0.042 0.000 1.096 81 S CA -0.831 57.323 58.200 -0.077 0.000 0.953 81 S CB 2.154 65.344 63.200 -0.017 0.000 1.107 81 S HN 0.730 nan 8.310 nan 0.000 0.503 82 R N 0.843 121.353 120.500 0.016 0.000 2.562 82 R HA 0.665 5.006 4.340 0.001 0.000 0.298 82 R C -1.977 174.446 176.300 0.205 0.000 0.961 82 R CA -0.466 55.670 56.100 0.059 0.000 0.881 82 R CB 0.918 31.242 30.300 0.040 0.000 1.159 82 R HN 0.623 nan 8.270 nan 0.000 0.450 83 F N 2.317 122.184 119.950 -0.138 0.000 2.591 83 F HA 0.712 5.239 4.527 0.001 0.000 0.309 83 F C -1.692 173.775 175.800 -0.555 0.000 1.098 83 F CA -0.348 57.467 58.000 -0.310 0.000 0.937 83 F CB 2.352 41.275 39.000 -0.128 0.000 1.250 83 F HN 0.679 nan 8.300 nan 0.000 0.447 84 A N 4.451 126.155 122.820 -1.860 0.000 2.515 84 A HA 0.580 4.900 4.320 0.001 0.000 0.298 84 A C 0.237 176.975 177.584 -1.411 0.000 1.059 84 A CA -0.638 50.639 52.037 -1.266 0.000 0.698 84 A CB 0.725 19.084 19.000 -1.068 0.000 1.289 84 A HN 0.856 nan 8.150 nan 0.000 0.404 85 I N 1.309 121.496 120.570 -0.637 0.000 2.236 85 I HA -0.266 3.905 4.170 0.001 0.000 0.249 85 I C 2.116 178.095 176.117 -0.231 0.000 1.102 85 I CA 2.606 63.724 61.300 -0.302 0.000 1.365 85 I CB -1.424 36.527 38.000 -0.081 0.000 1.051 85 I HN 0.641 nan 8.210 nan 0.000 0.420 86 S N -1.351 114.226 115.700 -0.205 0.000 2.555 86 S HA -0.010 4.461 4.470 0.001 0.000 0.230 86 S C 0.723 175.373 174.600 0.083 0.000 0.978 86 S CA -0.114 58.067 58.200 -0.031 0.000 0.934 86 S CB -0.804 62.403 63.200 0.012 0.000 0.766 86 S HN 0.346 nan 8.310 nan 0.000 0.533 87 Y N 2.753 122.870 120.300 -0.305 0.000 2.397 87 Y HA 0.331 4.881 4.550 0.001 0.000 0.335 87 Y C 1.718 177.608 175.900 -0.016 0.000 1.213 87 Y CA -1.401 56.577 58.100 -0.203 0.000 1.391 87 Y CB 0.388 38.643 38.460 -0.342 0.000 1.293 87 Y HN 0.187 nan 8.280 nan 0.000 0.557 88 Q N 1.162 121.056 119.800 0.158 0.000 2.046 88 Q HA -0.074 4.267 4.340 0.001 0.000 0.200 88 Q C -0.193 175.949 176.000 0.236 0.000 0.975 88 Q CA 1.796 57.682 55.803 0.138 0.000 0.836 88 Q CB 0.132 28.906 28.738 0.060 0.000 0.896 88 Q HN 0.789 nan 8.270 nan 0.000 0.428 89 E N -0.986 119.393 120.200 0.298 0.000 2.439 89 E HA 0.277 4.628 4.350 0.001 0.000 0.279 89 E C -1.352 175.533 176.600 0.475 0.000 1.077 89 E CA -1.214 55.402 56.400 0.360 0.000 0.849 89 E CB 0.698 30.496 29.700 0.165 0.000 1.408 89 E HN 0.013 nan 8.360 nan 0.000 0.457 90 K N 0.490 121.132 120.400 0.403 0.000 2.355 90 K HA 0.362 4.683 4.320 0.001 0.000 0.270 90 K C 0.181 176.915 176.600 0.224 0.000 1.003 90 K CA -0.615 55.913 56.287 0.401 0.000 0.957 90 K CB 0.909 33.524 32.500 0.192 0.000 0.939 90 K HN 0.424 nan 8.250 nan 0.000 0.482 91 V N -0.732 119.308 119.914 0.210 0.000 2.555 91 V HA 0.299 4.420 4.120 0.001 0.000 0.302 91 V C -0.455 175.658 176.094 0.031 0.000 1.038 91 V CA -1.077 61.274 62.300 0.085 0.000 0.887 91 V CB 1.294 33.138 31.823 0.034 0.000 0.991 91 V HN 0.859 nan 8.190 nan 0.000 0.434 92 N N 3.254 121.956 118.700 0.002 0.000 2.454 92 N HA 0.238 4.979 4.740 0.001 0.000 0.260 92 N C 0.461 175.931 175.510 -0.067 0.000 1.218 92 N CA -0.142 52.888 53.050 -0.032 0.000 0.904 92 N CB 1.241 39.721 38.487 -0.012 0.000 1.065 92 N HN 0.702 nan 8.380 nan 0.000 0.462 93 L N 2.428 123.556 121.223 -0.159 0.000 2.362 93 L HA 0.298 4.638 4.340 0.001 0.000 0.204 93 L C 0.005 176.835 176.870 -0.065 0.000 1.060 93 L CA 0.611 55.267 54.840 -0.306 0.000 0.827 93 L CB 0.221 41.770 42.059 -0.851 0.000 1.027 93 L HN 0.397 nan 8.230 nan 0.000 0.474 94 L N -1.382 119.794 121.223 -0.079 0.000 2.472 94 L HA 0.546 4.887 4.340 0.001 0.000 0.260 94 L C -0.780 176.045 176.870 -0.076 0.000 0.963 94 L CA -0.238 54.597 54.840 -0.009 0.000 0.829 94 L CB 2.201 44.257 42.059 -0.006 0.000 1.348 94 L HN -0.211 nan 8.230 nan 0.000 0.408 95 S N 0.936 116.615 115.700 -0.035 0.000 2.552 95 S HA 0.937 5.408 4.470 0.001 0.000 0.272 95 S C -1.823 172.785 174.600 0.013 0.000 1.150 95 S CA 0.066 58.242 58.200 -0.040 0.000 0.849 95 S CB 1.986 65.177 63.200 -0.016 0.000 1.113 95 S HN 0.973 nan 8.310 nan 0.000 0.458 96 A N 1.909 124.756 122.820 0.044 0.000 2.609 96 A HA 0.873 5.194 4.320 0.001 0.000 0.291 96 A C -1.675 175.966 177.584 0.094 0.000 1.096 96 A CA -0.586 51.499 52.037 0.081 0.000 0.684 96 A CB 1.507 20.576 19.000 0.115 0.000 1.282 96 A HN 1.074 nan 8.150 nan 0.000 0.412 97 V N 0.532 120.487 119.914 0.068 0.000 2.876 97 V HA 0.663 4.784 4.120 0.001 0.000 0.312 97 V C -0.393 175.704 176.094 0.006 0.000 1.085 97 V CA -0.754 61.564 62.300 0.029 0.000 0.945 97 V CB 2.071 33.895 31.823 0.002 0.000 1.017 97 V HN 0.884 nan 8.190 nan 0.000 0.428 98 K N 1.401 121.763 120.400 -0.062 0.000 2.469 98 K HA 0.694 5.015 4.320 0.001 0.000 0.254 98 K C -1.043 175.402 176.600 -0.258 0.000 0.939 98 K CA -0.564 55.655 56.287 -0.114 0.000 0.812 98 K CB 2.413 34.877 32.500 -0.061 0.000 1.301 98 K HN 0.840 nan 8.250 nan 0.000 0.433 99 S N 0.853 116.385 115.700 -0.280 0.000 2.539 99 S HA 0.265 4.736 4.470 0.001 0.000 0.235 99 S C -1.590 172.738 174.600 -0.454 0.000 1.326 99 S CA -0.957 56.993 58.200 -0.417 0.000 1.183 99 S CB 1.072 64.114 63.200 -0.263 0.000 1.073 99 S HN 0.489 nan 8.310 nan 0.000 0.480 100 P HA 0.167 nan 4.420 nan 0.000 0.225 100 P C -0.117 176.730 177.300 -0.754 0.000 1.156 100 P CA 0.184 62.766 63.100 -0.865 0.000 0.787 100 P CB 0.003 30.641 31.700 -1.770 0.000 0.802 101 c N 1.431 119.653 118.600 -0.631 0.000 2.614 101 c HA 0.597 5.168 4.570 0.001 0.000 0.320 101 c C -2.326 171.710 174.090 -0.091 0.000 1.200 101 c CA -1.688 54.420 56.329 -0.369 0.000 1.700 101 c CB 2.310 44.601 42.510 -0.364 0.000 2.275 101 c HN 0.213 nan 8.230 nan 0.000 0.492 102 P HA 0.285 nan 4.420 nan 0.000 0.282 102 P C -0.055 177.305 177.300 0.100 0.000 1.259 102 P CA -0.341 62.795 63.100 0.060 0.000 0.826 102 P CB 1.001 32.703 31.700 0.004 0.000 1.064 103 K N 0.722 121.151 120.400 0.048 0.000 2.063 103 K HA -0.122 4.199 4.320 0.001 0.000 0.208 103 K C 0.707 177.313 176.600 0.009 0.000 1.048 103 K CA 1.227 57.510 56.287 -0.005 0.000 0.928 103 K CB -0.670 31.746 32.500 -0.141 0.000 0.713 103 K HN 0.513 nan 8.250 nan 0.000 0.442 104 D N 1.771 122.170 120.400 -0.003 0.000 2.383 104 D HA -0.017 4.624 4.640 0.001 0.000 0.252 104 D C -0.738 175.570 176.300 0.013 0.000 1.166 104 D CA -0.151 53.849 54.000 0.000 0.000 0.879 104 D CB 0.891 41.687 40.800 -0.006 0.000 1.164 104 D HN -0.050 nan 8.370 nan 0.000 0.462 105 T N 4.240 118.804 114.554 0.016 0.000 2.751 105 T HA 0.182 4.533 4.350 0.001 0.000 0.290 105 T C -2.043 172.669 174.700 0.020 0.000 0.919 105 T CA -0.782 61.332 62.100 0.023 0.000 1.136 105 T CB 0.379 69.263 68.868 0.026 0.000 0.875 105 T HN 0.325 nan 8.240 nan 0.000 0.532 106 P HA 0.066 nan 4.420 nan 0.000 0.264 106 P C 0.310 177.623 177.300 0.023 0.000 1.183 106 P CA -0.071 63.042 63.100 0.022 0.000 0.763 106 P CB 0.476 32.193 31.700 0.029 0.000 0.807 107 E N 1.618 121.829 120.200 0.018 0.000 2.398 107 E HA 0.383 4.734 4.350 0.001 0.000 0.263 107 E C 0.531 177.142 176.600 0.019 0.000 1.046 107 E CA 0.360 56.770 56.400 0.017 0.000 0.908 107 E CB 0.261 29.969 29.700 0.013 0.000 0.963 107 E HN 0.726 nan 8.360 nan 0.000 0.431 108 G N 0.262 109.073 108.800 0.017 0.000 2.697 108 G HA2 0.124 4.085 3.960 0.001 0.000 0.686 108 G HA3 0.124 4.085 3.960 0.001 0.000 0.686 108 G C -0.618 174.293 174.900 0.019 0.000 1.179 108 G CA -0.544 44.567 45.100 0.018 0.000 0.765 108 G HN 0.664 nan 8.290 nan 0.000 0.649 109 A N 0.286 123.116 122.820 0.016 0.000 2.274 109 A HA 0.935 5.256 4.320 0.001 0.000 0.297 109 A C 1.058 178.651 177.584 0.016 0.000 1.191 109 A CA 1.158 53.204 52.037 0.015 0.000 0.889 109 A CB 0.432 19.439 19.000 0.011 0.000 1.294 109 A HN 2.449 nan 8.150 nan 0.000 0.506 110 E N -1.476 118.732 120.200 0.013 0.000 2.246 110 E HA -0.144 4.207 4.350 0.001 0.000 0.211 110 E C -0.973 175.637 176.600 0.017 0.000 1.278 110 E CA 0.519 56.927 56.400 0.012 0.000 0.694 110 E CB -2.249 27.458 29.700 0.013 0.000 1.166 110 E HN 0.511 nan 8.360 nan 0.000 0.370 111 L N 1.243 122.476 121.223 0.017 0.000 2.490 111 L HA 0.162 4.502 4.340 0.001 0.000 0.274 111 L C 1.255 178.137 176.870 0.020 0.000 1.201 111 L CA 0.284 55.139 54.840 0.025 0.000 0.869 111 L CB 0.369 42.444 42.059 0.027 0.000 1.123 111 L HN -0.024 nan 8.230 nan 0.000 0.484 112 K N 4.000 124.422 120.400 0.038 0.000 2.172 112 K HA 0.408 4.728 4.320 0.001 0.000 0.276 112 K C -2.181 174.436 176.600 0.028 0.000 1.013 112 K CA -1.637 54.675 56.287 0.041 0.000 0.913 112 K CB 1.333 33.872 32.500 0.065 0.000 1.055 112 K HN 0.363 nan 8.250 nan 0.000 0.461 113 P HA 0.169 nan 4.420 nan 0.000 0.274 113 P C -0.455 176.790 177.300 -0.092 0.000 1.231 113 P CA -0.360 62.621 63.100 -0.197 0.000 0.790 113 P CB 0.531 32.033 31.700 -0.330 0.000 0.951 114 W N 1.526 122.722 121.300 -0.172 0.000 2.578 114 W HA 0.561 5.221 4.660 0.001 0.000 0.346 114 W C -1.926 174.459 176.519 -0.223 0.000 1.075 114 W CA -1.021 56.275 57.345 -0.083 0.000 1.233 114 W CB 0.292 29.711 29.460 -0.069 0.000 1.358 114 W HN 0.286 nan 8.180 nan 0.000 0.574 115 Y N 0.981 121.508 120.300 0.377 0.000 2.442 115 Y HA 0.297 4.847 4.550 0.001 0.000 0.344 115 Y C -0.163 175.955 175.900 0.363 0.000 0.976 115 Y CA -0.875 57.392 58.100 0.278 0.000 1.040 115 Y CB 2.256 40.789 38.460 0.122 0.000 1.228 115 Y HN 0.278 nan 8.280 nan 0.000 0.451 116 E N 4.860 125.390 120.200 0.549 0.000 2.283 116 E HA 0.317 4.668 4.350 0.001 0.000 0.258 116 E C -3.029 173.793 176.600 0.369 0.000 0.893 116 E CA -1.967 54.681 56.400 0.413 0.000 0.798 116 E CB 2.590 32.512 29.700 0.369 0.000 1.242 116 E HN 0.261 nan 8.360 nan 0.000 0.414 117 P HA 0.574 nan 4.420 nan 0.000 0.287 117 P C -0.353 177.062 177.300 0.191 0.000 1.279 117 P CA -0.694 62.512 63.100 0.177 0.000 0.867 117 P CB 1.810 33.602 31.700 0.154 0.000 1.127 118 I N 1.621 122.282 120.570 0.152 0.000 2.571 118 I HA 0.321 4.492 4.170 0.001 0.000 0.289 118 I C -1.153 175.120 176.117 0.260 0.000 1.115 118 I CA -0.871 60.567 61.300 0.230 0.000 1.045 118 I CB 2.395 40.579 38.000 0.306 0.000 1.238 118 I HN 0.342 nan 8.210 nan 0.000 0.424 119 Y N 6.976 127.382 120.300 0.177 0.000 2.376 119 Y HA 0.738 5.289 4.550 0.001 0.000 0.340 119 Y C -1.482 174.525 175.900 0.179 0.000 0.965 119 Y CA -0.571 57.638 58.100 0.180 0.000 1.078 119 Y CB 1.388 39.944 38.460 0.159 0.000 1.193 119 Y HN 0.363 nan 8.280 nan 0.000 0.452 120 L N 5.278 126.292 121.223 -0.348 0.000 2.370 120 L HA 0.951 5.291 4.340 0.001 0.000 0.266 120 L C -0.341 176.420 176.870 -0.182 0.000 1.002 120 L CA -1.089 53.663 54.840 -0.147 0.000 0.818 120 L CB 2.469 44.399 42.059 -0.215 0.000 1.325 120 L HN 0.859 nan 8.230 nan 0.000 0.418 121 G N 0.484 109.362 108.800 0.131 0.000 2.657 121 G HA2 0.598 4.559 3.960 0.001 0.000 0.303 121 G HA3 0.598 4.559 3.960 0.001 0.000 0.303 121 G C -1.319 173.752 174.900 0.285 0.000 1.457 121 G CA -0.018 45.247 45.100 0.275 0.000 0.982 121 G HN 0.905 nan 8.290 nan 0.000 0.583 122 G N -0.941 108.053 108.800 0.323 0.000 2.576 122 G HA2 0.671 4.631 3.960 0.001 0.000 0.290 122 G HA3 0.671 4.631 3.960 0.001 0.000 0.290 122 G C -1.566 173.327 174.900 -0.011 0.000 1.442 122 G CA -0.453 44.717 45.100 0.116 0.000 0.792 122 G HN 1.156 nan 8.290 nan 0.000 0.491 123 V N 0.434 120.139 119.914 -0.348 0.000 2.439 123 V HA 0.730 4.851 4.120 0.001 0.000 0.282 123 V C -0.863 174.822 176.094 -0.682 0.000 1.039 123 V CA -0.221 61.921 62.300 -0.263 0.000 0.913 123 V CB 0.643 32.385 31.823 -0.134 0.000 0.983 123 V HN 0.510 nan 8.190 nan 0.000 0.460 124 F N 2.043 122.068 119.950 0.126 0.000 2.578 124 F HA 0.487 5.015 4.527 0.001 0.000 0.311 124 F C -0.084 175.807 175.800 0.152 0.000 1.094 124 F CA -0.909 57.163 58.000 0.121 0.000 0.923 124 F CB 2.055 41.123 39.000 0.114 0.000 1.230 124 F HN 0.375 nan 8.300 nan 0.000 0.450 125 Q N 3.410 123.378 119.800 0.280 0.000 2.307 125 Q HA 0.590 4.930 4.340 0.001 0.000 0.259 125 Q C -1.731 174.419 176.000 0.250 0.000 0.998 125 Q CA 0.309 56.245 55.803 0.222 0.000 0.923 125 Q CB 0.482 29.304 28.738 0.140 0.000 1.196 125 Q HN 0.673 nan 8.270 nan 0.000 0.416 126 L N 2.483 123.880 121.223 0.290 0.000 2.286 126 L HA 0.633 4.974 4.340 0.001 0.000 0.265 126 L C 0.067 177.032 176.870 0.157 0.000 1.012 126 L CA -1.065 53.886 54.840 0.185 0.000 0.818 126 L CB 2.061 44.160 42.059 0.068 0.000 1.337 126 L HN 0.602 nan 8.230 nan 0.000 0.438 127 E N 0.334 120.575 120.200 0.068 0.000 2.221 127 E HA 0.262 4.613 4.350 0.001 0.000 0.268 127 E C -1.079 175.528 176.600 0.011 0.000 0.933 127 E CA -1.036 55.395 56.400 0.051 0.000 0.809 127 E CB 2.377 32.093 29.700 0.026 0.000 1.190 127 E HN 0.305 nan 8.360 nan 0.000 0.406 128 K N 0.439 120.854 120.400 0.026 0.000 2.530 128 K HA -0.065 4.255 4.320 0.001 0.000 0.280 128 K C 0.720 177.300 176.600 -0.033 0.000 1.004 128 K CA 1.398 57.689 56.287 0.006 0.000 1.071 128 K CB -0.078 32.432 32.500 0.017 0.000 0.876 128 K HN 0.776 nan 8.250 nan 0.000 0.487 129 G N 3.072 111.842 108.800 -0.050 0.000 2.199 129 G HA2 -0.224 3.737 3.960 0.001 0.000 0.254 129 G HA3 -0.224 3.737 3.960 0.001 0.000 0.254 129 G C -0.319 174.526 174.900 -0.091 0.000 0.982 129 G CA 0.234 45.296 45.100 -0.062 0.000 0.632 129 G HN 0.747 nan 8.290 nan 0.000 0.529 130 D N 1.195 121.526 120.400 -0.116 0.000 2.455 130 D HA 0.432 5.073 4.640 0.001 0.000 0.241 130 D C 0.799 177.035 176.300 -0.107 0.000 1.138 130 D CA 0.622 54.535 54.000 -0.145 0.000 0.877 130 D CB 0.575 41.289 40.800 -0.144 0.000 1.187 130 D HN 0.505 nan 8.370 nan 0.000 0.451 131 Q N 1.299 121.067 119.800 -0.053 0.000 2.325 131 Q HA 0.497 4.838 4.340 0.001 0.000 0.262 131 Q C -0.583 175.433 176.000 0.028 0.000 0.968 131 Q CA -0.387 55.421 55.803 0.008 0.000 0.877 131 Q CB 1.567 30.358 28.738 0.088 0.000 1.253 131 Q HN 0.284 nan 8.270 nan 0.000 0.448 132 L N 2.037 123.276 121.223 0.027 0.000 2.295 132 L HA 0.595 4.935 4.340 0.001 0.000 0.285 132 L C -0.198 176.802 176.870 0.217 0.000 1.035 132 L CA -0.577 54.323 54.840 0.100 0.000 0.806 132 L CB 1.385 43.515 42.059 0.118 0.000 1.214 132 L HN 0.643 nan 8.230 nan 0.000 0.426 133 S N 1.688 117.432 115.700 0.073 0.000 2.536 133 S HA 0.886 5.356 4.470 0.001 0.000 0.298 133 S C -0.613 173.773 174.600 -0.357 0.000 1.083 133 S CA -0.818 57.368 58.200 -0.022 0.000 0.995 133 S CB 2.283 65.488 63.200 0.008 0.000 1.058 133 S HN 0.681 nan 8.310 nan 0.000 0.488 134 A N 2.122 124.614 122.820 -0.547 0.000 2.340 134 A HA 0.752 5.072 4.320 0.001 0.000 0.297 134 A C -0.496 177.119 177.584 0.052 0.000 1.195 134 A CA -0.663 51.043 52.037 -0.551 0.000 0.769 134 A CB 0.600 18.788 19.000 -1.352 0.000 1.163 134 A HN 0.863 nan 8.150 nan 0.000 0.472 135 E N 0.645 120.889 120.200 0.074 0.000 2.410 135 E HA 0.707 5.057 4.350 0.001 0.000 0.269 135 E C -1.245 175.469 176.600 0.190 0.000 0.937 135 E CA -0.977 55.493 56.400 0.117 0.000 0.793 135 E CB 2.508 32.240 29.700 0.053 0.000 1.314 135 E HN 0.335 nan 8.360 nan 0.000 0.447 136 V N 1.840 121.845 119.914 0.151 0.000 2.914 136 V HA 0.116 4.236 4.120 0.001 0.000 0.314 136 V C 0.609 176.799 176.094 0.159 0.000 1.084 136 V CA -0.707 61.729 62.300 0.227 0.000 0.963 136 V CB 1.917 33.912 31.823 0.287 0.000 1.025 136 V HN 0.829 nan 8.190 nan 0.000 0.432 137 N N 2.942 121.732 118.700 0.150 0.000 2.270 137 N HA -0.024 4.716 4.740 0.001 0.000 0.181 137 N C 0.206 175.768 175.510 0.087 0.000 1.016 137 N CA 1.169 54.270 53.050 0.085 0.000 0.870 137 N CB 0.043 38.560 38.487 0.049 0.000 0.979 137 N HN 0.557 nan 8.380 nan 0.000 0.431 138 L N 1.480 122.785 121.223 0.136 0.000 2.495 138 L HA 0.379 4.719 4.340 0.001 0.000 0.248 138 L C -1.791 175.205 176.870 0.210 0.000 1.229 138 L CA -1.387 53.546 54.840 0.155 0.000 0.942 138 L CB 2.164 44.368 42.059 0.242 0.000 1.242 138 L HN -0.094 nan 8.230 nan 0.000 0.484 139 P HA -0.184 nan 4.420 nan 0.000 0.228 139 P C 1.096 178.387 177.300 -0.015 0.000 1.151 139 P CA 0.922 64.077 63.100 0.091 0.000 0.770 139 P CB 0.087 31.806 31.700 0.032 0.000 0.786 140 K N -0.579 119.736 120.400 -0.142 0.000 2.280 140 K HA -0.143 4.178 4.320 0.001 0.000 0.202 140 K C 0.984 177.314 176.600 -0.450 0.000 1.047 140 K CA 1.210 57.291 56.287 -0.345 0.000 0.942 140 K CB -0.803 31.402 32.500 -0.492 0.000 0.739 140 K HN 0.134 nan 8.250 nan 0.000 0.457 141 Y N 1.431 121.749 120.300 0.030 0.000 2.457 141 Y HA 0.293 4.844 4.550 0.001 0.000 0.263 141 Y C 0.447 176.381 175.900 0.057 0.000 1.164 141 Y CA -0.651 57.475 58.100 0.043 0.000 1.274 141 Y CB 0.093 38.650 38.460 0.162 0.000 1.097 141 Y HN -0.109 nan 8.280 nan 0.000 0.523 142 L N 1.213 122.443 121.223 0.012 0.000 2.456 142 L HA 0.066 4.406 4.340 0.001 0.000 0.272 142 L C -0.107 176.417 176.870 -0.575 0.000 1.189 142 L CA 0.175 54.844 54.840 -0.284 0.000 0.846 142 L CB 0.420 42.260 42.059 -0.365 0.000 1.111 142 L HN 0.072 nan 8.230 nan 0.000 0.475 143 D N 2.866 122.994 120.400 -0.453 0.000 2.462 143 D HA 0.308 4.948 4.640 0.001 0.000 0.245 143 D C -0.707 175.470 176.300 -0.205 0.000 1.122 143 D CA -0.443 53.346 54.000 -0.352 0.000 0.864 143 D CB 0.629 41.383 40.800 -0.077 0.000 1.098 143 D HN 0.236 nan 8.370 nan 0.000 0.541 144 F N 1.922 121.882 119.950 0.017 0.000 2.818 144 F HA 0.557 5.085 4.527 0.001 0.000 0.369 144 F C 1.172 177.009 175.800 0.061 0.000 1.327 144 F CA -1.055 56.968 58.000 0.038 0.000 1.211 144 F CB -0.398 38.618 39.000 0.028 0.000 1.036 144 F HN 0.274 nan 8.300 nan 0.000 0.510 145 A N -0.799 122.140 122.820 0.198 0.000 1.968 145 A HA 0.075 4.396 4.320 0.001 0.000 0.217 145 A C 1.067 178.720 177.584 0.115 0.000 1.169 145 A CA 1.168 53.295 52.037 0.150 0.000 0.638 145 A CB -0.110 18.943 19.000 0.089 0.000 0.812 145 A HN 0.322 nan 8.150 nan 0.000 0.446 146 E N 0.068 120.331 120.200 0.105 0.000 2.227 146 E HA 0.487 4.837 4.350 0.001 0.000 0.268 146 E C -0.729 175.919 176.600 0.081 0.000 0.907 146 E CA -0.498 55.942 56.400 0.068 0.000 0.786 146 E CB 1.505 31.238 29.700 0.055 0.000 1.191 146 E HN 0.134 nan 8.360 nan 0.000 0.411 147 S N -0.086 115.640 115.700 0.044 0.000 2.584 147 S HA 0.386 4.857 4.470 0.001 0.000 0.270 147 S C 1.128 175.800 174.600 0.121 0.000 1.346 147 S CA 0.612 58.849 58.200 0.062 0.000 1.018 147 S CB 0.553 63.766 63.200 0.022 0.000 0.899 147 S HN 0.802 nan 8.310 nan 0.000 0.542 148 G N 1.036 109.947 108.800 0.185 0.000 2.159 148 G HA2 -0.264 3.696 3.960 0.001 0.000 0.256 148 G HA3 -0.264 3.696 3.960 0.001 0.000 0.256 148 G C 0.509 175.642 174.900 0.387 0.000 0.977 148 G CA 0.594 45.850 45.100 0.261 0.000 0.652 148 G HN 0.684 nan 8.290 nan 0.000 0.531 149 Q N -1.149 118.842 119.800 0.318 0.000 2.339 149 Q HA 0.368 4.709 4.340 0.001 0.000 0.205 149 Q C 0.496 176.613 176.000 0.195 0.000 0.925 149 Q CA 1.106 57.063 55.803 0.255 0.000 0.898 149 Q CB 1.108 29.951 28.738 0.175 0.000 1.013 149 Q HN 0.472 nan 8.270 nan 0.000 0.504 150 V N 1.530 121.605 119.914 0.268 0.000 2.482 150 V HA 0.396 4.517 4.120 0.001 0.000 0.295 150 V C -1.253 175.096 176.094 0.425 0.000 1.026 150 V CA -0.958 61.452 62.300 0.183 0.000 0.856 150 V CB 0.819 32.760 31.823 0.196 0.000 1.001 150 V HN 0.229 nan 8.190 nan 0.000 0.424 151 Y N 3.432 123.958 120.300 0.377 0.000 2.670 151 Y HA 0.885 5.436 4.550 0.001 0.000 0.334 151 Y C -1.758 174.078 175.900 -0.108 0.000 1.185 151 Y CA -1.999 56.202 58.100 0.168 0.000 1.053 151 Y CB 1.732 40.185 38.460 -0.010 0.000 1.298 151 Y HN 0.459 nan 8.280 nan 0.000 0.459 152 F N 1.103 120.717 119.950 -0.560 0.000 2.630 152 F HA 0.841 5.368 4.527 0.001 0.000 0.325 152 F C -0.880 174.447 175.800 -0.788 0.000 1.184 152 F CA -1.186 56.300 58.000 -0.858 0.000 1.011 152 F CB 1.809 39.771 39.000 -1.731 0.000 1.268 152 F HN 0.991 nan 8.300 nan 0.000 0.480 153 G N 3.360 111.582 108.800 -0.964 0.000 2.642 153 G HA2 0.696 4.657 3.960 0.001 0.000 0.293 153 G HA3 0.696 4.657 3.960 0.001 0.000 0.293 153 G C -2.383 172.007 174.900 -0.850 0.000 1.341 153 G CA -0.975 43.475 45.100 -1.083 0.000 0.916 153 G HN 0.651 nan 8.290 nan 0.000 0.474 154 V N 0.623 120.295 119.914 -0.403 0.000 2.851 154 V HA 0.647 4.767 4.120 0.001 0.000 0.307 154 V C -1.309 174.836 176.094 0.086 0.000 1.129 154 V CA -0.617 61.608 62.300 -0.126 0.000 0.932 154 V CB 1.862 33.552 31.823 -0.221 0.000 1.024 154 V HN 0.878 nan 8.190 nan 0.000 0.426 155 I N 3.521 124.228 120.570 0.229 0.000 2.548 155 I HA 0.831 5.002 4.170 0.001 0.000 0.287 155 I C 0.165 176.392 176.117 0.184 0.000 1.103 155 I CA -0.381 61.042 61.300 0.205 0.000 1.049 155 I CB 1.640 39.749 38.000 0.182 0.000 1.232 155 I HN 0.824 nan 8.210 nan 0.000 0.429 156 A N 7.211 130.086 122.820 0.092 0.000 2.520 156 A HA 0.503 4.824 4.320 0.001 0.000 0.245 156 A C -0.252 177.227 177.584 -0.176 0.000 1.072 156 A CA -0.076 51.790 52.037 -0.284 0.000 0.761 156 A CB -0.130 18.692 19.000 -0.297 0.000 1.004 156 A HN 0.680 nan 8.150 nan 0.000 0.499 157 L N 0.000 121.088 121.223 -0.226 0.000 2.949 157 L HA 0.000 4.341 4.340 0.001 0.000 0.249 157 L CA 0.000 54.771 54.840 -0.115 0.000 0.813 157 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502