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 1jso_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGTTN DATA SEQUENCE KVNSIIDKMN TQFEAVGKEF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVKNGTYDYP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.879 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 2 L N -0.790 120.400 121.223 -0.054 0.000 2.079 2 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 2 L C 2.004 178.615 176.870 -0.432 0.000 1.081 2 L CA 1.510 56.205 54.840 -0.243 0.000 0.752 2 L CB -0.236 41.630 42.059 -0.321 0.000 0.896 2 L HN 0.476 nan 8.230 nan 0.000 0.433 3 F N -0.785 119.154 119.950 -0.018 0.000 2.660 3 F HA 0.254 4.781 4.527 -0.000 0.000 0.302 3 F C 1.744 177.550 175.800 0.010 0.000 1.103 3 F CA 0.433 58.428 58.000 -0.007 0.000 1.340 3 F CB -0.085 38.901 39.000 -0.022 0.000 1.048 3 F HN 0.114 nan 8.300 nan 0.000 0.551 4 G N 0.495 109.341 108.800 0.078 0.000 2.200 4 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.268 4 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.268 4 G C 1.213 176.140 174.900 0.045 0.000 0.986 4 G CA 0.644 45.786 45.100 0.070 0.000 0.677 4 G HN 0.567 nan 8.290 nan 0.000 0.532 5 A N -0.070 122.715 122.820 -0.059 0.000 1.908 5 A HA 0.608 4.928 4.320 -0.000 0.000 0.217 5 A C 1.306 178.632 177.584 -0.430 0.000 1.378 5 A CA 0.709 52.486 52.037 -0.432 0.000 0.613 5 A CB -0.156 18.616 19.000 -0.381 0.000 1.053 5 A HN 0.762 nan 8.150 nan 0.000 0.484 6 I N 0.503 120.901 120.570 -0.286 0.000 2.821 6 I HA 0.086 4.256 4.170 -0.000 0.000 0.294 6 I C 1.270 177.275 176.117 -0.187 0.000 1.210 6 I CA 0.862 62.018 61.300 -0.241 0.000 1.430 6 I CB 0.172 38.072 38.000 -0.167 0.000 1.356 6 I HN 0.691 nan 8.210 nan 0.000 0.563 7 A N 4.355 127.060 122.820 -0.191 0.000 2.832 7 A HA -0.165 4.155 4.320 -0.000 0.000 0.280 7 A C 0.873 178.386 177.584 -0.119 0.000 1.464 7 A CA 1.089 53.045 52.037 -0.134 0.000 0.804 7 A CB -2.030 16.912 19.000 -0.096 0.000 1.020 7 A HN 1.068 nan 8.150 nan 0.000 0.563 8 G N -1.210 107.489 108.800 -0.168 0.000 3.088 8 G HA2 0.494 4.453 3.960 -0.000 0.000 0.197 8 G HA3 0.494 4.453 3.960 -0.000 0.000 0.197 8 G C 0.637 175.483 174.900 -0.089 0.000 1.611 8 G CA 0.240 45.275 45.100 -0.109 0.000 0.771 8 G HN 1.221 nan 8.290 nan 0.000 0.789 9 F N 0.561 120.432 119.950 -0.133 0.000 2.699 9 F HA 0.471 4.998 4.527 -0.000 0.000 0.298 9 F C 0.596 176.294 175.800 -0.170 0.000 1.154 9 F CA -0.088 57.819 58.000 -0.155 0.000 1.457 9 F CB -0.068 38.810 39.000 -0.202 0.000 1.106 9 F HN -0.102 nan 8.300 nan 0.000 0.585 10 I N 1.116 121.324 120.570 -0.602 0.000 2.557 10 I HA 0.110 4.280 4.170 -0.000 0.000 0.277 10 I C 0.862 176.801 176.117 -0.297 0.000 1.106 10 I CA -0.375 60.636 61.300 -0.481 0.000 1.180 10 I CB 0.856 38.423 38.000 -0.723 0.000 1.392 10 I HN -0.067 nan 8.210 nan 0.000 0.506 11 E N 2.990 123.099 120.200 -0.152 0.000 2.136 11 E HA -0.165 4.185 4.350 -0.000 0.000 0.202 11 E C 1.051 177.587 176.600 -0.107 0.000 1.019 11 E CA 1.480 57.820 56.400 -0.101 0.000 0.819 11 E CB -0.088 29.588 29.700 -0.040 0.000 0.739 11 E HN 0.875 nan 8.360 nan 0.000 0.458 12 G N -2.022 106.711 108.800 -0.112 0.000 2.798 12 G HA2 0.597 4.557 3.960 -0.000 0.000 0.286 12 G HA3 0.597 4.557 3.960 -0.000 0.000 0.286 12 G C -0.185 174.598 174.900 -0.194 0.000 1.389 12 G CA -0.274 44.762 45.100 -0.106 0.000 0.894 12 G HN 0.472 nan 8.290 nan 0.000 0.488 13 G N -1.630 107.078 108.800 -0.153 0.000 2.488 13 G HA2 0.509 4.469 3.960 -0.000 0.000 0.318 13 G HA3 0.509 4.469 3.960 -0.000 0.000 0.318 13 G C -1.148 173.727 174.900 -0.042 0.000 1.188 13 G CA -0.601 44.366 45.100 -0.221 0.000 0.944 13 G HN 0.384 nan 8.290 nan 0.000 0.495 14 W N 1.105 122.359 121.300 -0.077 0.000 2.278 14 W HA 0.368 5.028 4.660 -0.000 0.000 0.317 14 W C 0.996 177.367 176.519 -0.248 0.000 1.030 14 W CA -1.016 56.233 57.345 -0.160 0.000 1.334 14 W CB 0.880 30.244 29.460 -0.159 0.000 1.215 14 W HN 0.587 nan 8.180 nan 0.000 0.405 15 Q N 1.483 121.277 119.800 -0.010 0.000 2.226 15 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 15 Q C 1.946 177.830 176.000 -0.193 0.000 0.975 15 Q CA 1.503 57.258 55.803 -0.079 0.000 0.866 15 Q CB -0.029 28.676 28.738 -0.056 0.000 0.915 15 Q HN 0.719 nan 8.270 nan 0.000 0.440 16 G N 0.327 108.869 108.800 -0.431 0.000 2.744 16 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.211 16 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.211 16 G C 0.698 175.212 174.900 -0.644 0.000 1.143 16 G CA -0.251 44.460 45.100 -0.649 0.000 0.788 16 G HN 0.197 nan 8.290 nan 0.000 0.534 17 M N 1.473 120.800 119.600 -0.454 0.000 2.289 17 M HA 0.551 5.031 4.480 -0.000 0.000 0.354 17 M C 0.708 176.984 176.300 -0.039 0.000 1.210 17 M CA -0.449 54.777 55.300 -0.123 0.000 1.174 17 M CB 1.268 33.962 32.600 0.157 0.000 1.297 17 M HN -0.060 nan 8.290 nan 0.000 0.423 18 V N 2.433 122.321 119.914 -0.044 0.000 3.542 18 V HA 0.073 4.193 4.120 -0.000 0.000 0.296 18 V C 0.885 176.957 176.094 -0.037 0.000 1.364 18 V CA 1.015 63.290 62.300 -0.042 0.000 1.118 18 V CB -0.119 31.676 31.823 -0.046 0.000 0.972 18 V HN 0.813 nan 8.190 nan 0.000 0.430 19 D N 0.108 120.506 120.400 -0.004 0.000 2.347 19 D HA 0.389 5.029 4.640 -0.000 0.000 0.213 19 D C 0.913 177.184 176.300 -0.049 0.000 0.985 19 D CA 1.390 55.387 54.000 -0.004 0.000 0.879 19 D CB 0.451 41.283 40.800 0.054 0.000 0.919 19 D HN 0.622 nan 8.370 nan 0.000 0.526 20 G N -1.793 106.964 108.800 -0.071 0.000 2.321 20 G HA2 0.018 3.978 3.960 -0.000 0.000 0.296 20 G HA3 0.018 3.978 3.960 -0.000 0.000 0.296 20 G C -0.621 174.193 174.900 -0.144 0.000 1.287 20 G CA -0.555 44.443 45.100 -0.171 0.000 0.846 20 G HN 0.005 nan 8.290 nan 0.000 0.508 21 W N -0.190 120.889 121.300 -0.367 0.000 2.494 21 W HA 0.300 4.960 4.660 -0.000 0.000 0.286 21 W C 0.330 176.501 176.519 -0.580 0.000 1.218 21 W CA 0.651 57.624 57.345 -0.619 0.000 1.313 21 W CB -0.366 28.455 29.460 -1.064 0.000 1.105 21 W HN 0.368 nan 8.180 nan 0.000 0.561 22 Y N -0.732 119.666 120.300 0.164 0.000 2.499 22 Y HA 0.715 5.264 4.550 -0.000 0.000 0.347 22 Y C 0.693 176.604 175.900 0.019 0.000 0.987 22 Y CA -0.755 57.354 58.100 0.015 0.000 1.044 22 Y CB 1.620 40.062 38.460 -0.030 0.000 1.245 22 Y HN -0.140 nan 8.280 nan 0.000 0.461 23 G N 0.442 109.314 108.800 0.121 0.000 2.494 23 G HA2 0.513 4.473 3.960 -0.000 0.000 0.308 23 G HA3 0.513 4.473 3.960 -0.000 0.000 0.308 23 G C -2.329 172.647 174.900 0.127 0.000 1.263 23 G CA -0.837 44.322 45.100 0.099 0.000 0.840 23 G HN 0.403 nan 8.290 nan 0.000 0.479 24 Y N -1.079 119.538 120.300 0.529 0.000 2.630 24 Y HA 0.792 5.342 4.550 -0.000 0.000 0.337 24 Y C -0.272 175.793 175.900 0.274 0.000 1.051 24 Y CA -1.052 57.350 58.100 0.503 0.000 1.121 24 Y CB 2.197 40.840 38.460 0.306 0.000 1.299 24 Y HN 0.727 nan 8.280 nan 0.000 0.498 25 H N 0.679 119.792 119.070 0.072 0.000 3.239 25 H HA 0.348 4.904 4.556 -0.000 0.000 0.320 25 H C -1.214 173.965 175.328 -0.249 0.000 1.074 25 H CA -1.000 54.740 56.048 -0.513 0.000 1.553 25 H CB 0.073 29.113 29.762 -1.204 0.000 1.752 25 H HN 0.794 nan 8.280 nan 0.000 0.513 26 H N 1.509 120.323 119.070 -0.427 0.000 2.500 26 H HA 0.733 5.289 4.556 -0.000 0.000 0.351 26 H C -0.589 174.466 175.328 -0.454 0.000 1.281 26 H CA -0.958 54.911 56.048 -0.297 0.000 1.368 26 H CB 1.489 31.153 29.762 -0.163 0.000 1.616 26 H HN 0.367 nan 8.280 nan 0.000 0.591 27 S N 1.336 117.033 115.700 -0.004 0.000 2.545 27 S HA 0.338 4.808 4.470 -0.000 0.000 0.259 27 S C -1.600 173.001 174.600 0.002 0.000 1.092 27 S CA -0.745 57.422 58.200 -0.055 0.000 1.054 27 S CB -0.439 62.690 63.200 -0.119 0.000 1.146 27 S HN 1.083 nan 8.310 nan 0.000 0.447 28 N N 2.756 121.452 118.700 -0.007 0.000 3.550 28 N HA 0.548 5.287 4.740 -0.000 0.000 0.345 28 N C 1.070 176.555 175.510 -0.041 0.000 1.647 28 N CA 0.062 53.080 53.050 -0.052 0.000 0.737 28 N CB -0.456 37.955 38.487 -0.128 0.000 2.178 28 N HN 0.403 nan 8.380 nan 0.000 0.638 29 E N -0.002 120.166 120.200 -0.054 0.000 2.017 29 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 29 E C 1.745 178.324 176.600 -0.034 0.000 0.997 29 E CA 2.270 58.647 56.400 -0.039 0.000 0.804 29 E CB -1.532 28.143 29.700 -0.042 0.000 0.757 29 E HN 0.707 nan 8.360 nan 0.000 0.448 30 Q N -0.920 118.851 119.800 -0.048 0.000 2.197 30 Q HA 0.223 4.563 4.340 -0.000 0.000 0.207 30 Q C 1.263 177.253 176.000 -0.016 0.000 0.984 30 Q CA 1.118 56.898 55.803 -0.038 0.000 0.869 30 Q CB 0.055 28.757 28.738 -0.060 0.000 0.906 30 Q HN 0.718 nan 8.270 nan 0.000 0.426 31 G N -1.137 107.659 108.800 -0.006 0.000 2.373 31 G HA2 0.223 4.183 3.960 -0.000 0.000 0.250 31 G HA3 0.223 4.183 3.960 -0.000 0.000 0.250 31 G C -1.373 173.556 174.900 0.049 0.000 1.304 31 G CA -0.340 44.769 45.100 0.014 0.000 0.948 31 G HN 0.318 nan 8.290 nan 0.000 0.474 32 S N -1.695 114.000 115.700 -0.008 0.000 2.720 32 S HA 1.034 5.504 4.470 -0.000 0.000 0.287 32 S C -0.078 174.270 174.600 -0.420 0.000 1.168 32 S CA 0.434 58.479 58.200 -0.259 0.000 0.832 32 S CB 1.742 64.727 63.200 -0.359 0.000 1.166 32 S HN 2.795 nan 8.310 nan 0.000 0.493 33 G N -0.558 107.701 108.800 -0.902 0.000 2.328 33 G HA2 0.444 4.404 3.960 -0.000 0.000 0.299 33 G HA3 0.444 4.404 3.960 -0.000 0.000 0.299 33 G C -2.341 172.265 174.900 -0.489 0.000 1.435 33 G CA -0.897 43.903 45.100 -0.499 0.000 0.865 33 G HN 0.636 nan 8.290 nan 0.000 0.601 34 Y N -0.180 120.102 120.300 -0.031 0.000 2.387 34 Y HA 0.717 5.267 4.550 -0.000 0.000 0.330 34 Y C 0.695 176.654 175.900 0.098 0.000 1.133 34 Y CA 0.116 58.231 58.100 0.024 0.000 1.152 34 Y CB 2.444 40.898 38.460 -0.011 0.000 1.215 34 Y HN 1.006 nan 8.280 nan 0.000 0.466 35 A N 1.581 124.618 122.820 0.362 0.000 2.547 35 A HA 0.721 5.041 4.320 -0.000 0.000 0.279 35 A C -0.853 176.970 177.584 0.399 0.000 1.088 35 A CA -0.584 51.647 52.037 0.323 0.000 0.796 35 A CB 0.023 19.193 19.000 0.283 0.000 1.308 35 A HN 0.898 nan 8.150 nan 0.000 0.415 36 A N 1.899 124.890 122.820 0.285 0.000 2.462 36 A HA 0.480 4.799 4.320 -0.000 0.000 0.243 36 A C 0.067 177.807 177.584 0.260 0.000 1.076 36 A CA 0.178 52.359 52.037 0.241 0.000 0.773 36 A CB -0.006 19.069 19.000 0.125 0.000 1.010 36 A HN 0.823 nan 8.150 nan 0.000 0.493 37 D N 1.384 121.935 120.400 0.252 0.000 2.352 37 D HA 0.300 4.940 4.640 -0.000 0.000 0.245 37 D C 1.172 177.584 176.300 0.187 0.000 1.224 37 D CA -0.044 54.125 54.000 0.282 0.000 0.879 37 D CB 0.772 41.714 40.800 0.238 0.000 1.057 37 D HN 0.264 nan 8.370 nan 0.000 0.491 38 K N 2.285 122.778 120.400 0.155 0.000 2.217 38 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 38 K C 2.171 178.834 176.600 0.105 0.000 1.051 38 K CA 1.458 57.804 56.287 0.098 0.000 0.952 38 K CB -0.661 31.884 32.500 0.076 0.000 0.736 38 K HN 0.673 nan 8.250 nan 0.000 0.453 39 E N 1.309 121.587 120.200 0.130 0.000 2.006 39 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 39 E C 2.134 178.822 176.600 0.147 0.000 0.993 39 E CA 1.959 58.432 56.400 0.122 0.000 0.808 39 E CB -1.199 28.573 29.700 0.120 0.000 0.764 39 E HN 0.662 nan 8.360 nan 0.000 0.449 40 S N -0.038 115.772 115.700 0.184 0.000 2.368 40 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 40 S C 2.337 177.147 174.600 0.351 0.000 1.030 40 S CA 1.911 60.253 58.200 0.237 0.000 0.999 40 S CB -0.819 62.521 63.200 0.233 0.000 0.844 40 S HN 0.518 nan 8.310 nan 0.000 0.459 41 T N 1.929 116.657 114.554 0.291 0.000 2.684 41 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 41 T C 1.983 176.772 174.700 0.148 0.000 1.036 41 T CA 1.902 64.097 62.100 0.159 0.000 1.148 41 T CB -0.537 68.312 68.868 -0.031 0.000 0.863 41 T HN 0.478 nan 8.240 nan 0.000 0.436 42 Q N 1.163 121.022 119.800 0.099 0.000 2.167 42 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 42 Q C 2.343 178.432 176.000 0.147 0.000 0.970 42 Q CA 1.445 57.294 55.803 0.078 0.000 0.855 42 Q CB -0.351 28.419 28.738 0.054 0.000 0.911 42 Q HN 0.324 nan 8.270 nan 0.000 0.438 43 K N -0.921 119.590 120.400 0.185 0.000 2.148 43 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 43 K C 1.968 178.753 176.600 0.309 0.000 1.050 43 K CA 1.070 57.479 56.287 0.204 0.000 0.942 43 K CB -0.651 31.955 32.500 0.177 0.000 0.724 43 K HN 0.487 nan 8.250 nan 0.000 0.446 44 A N 0.491 123.551 122.820 0.401 0.000 1.897 44 A HA 0.103 4.423 4.320 -0.000 0.000 0.215 44 A C 2.201 180.158 177.584 0.622 0.000 1.181 44 A CA 1.486 53.874 52.037 0.585 0.000 0.620 44 A CB -0.422 18.975 19.000 0.662 0.000 0.821 44 A HN 0.474 nan 8.150 nan 0.000 0.443 45 I N 0.304 121.172 120.570 0.496 0.000 2.163 45 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 45 I C 1.837 178.090 176.117 0.226 0.000 1.085 45 I CA 1.654 63.147 61.300 0.320 0.000 1.347 45 I CB -0.544 37.473 38.000 0.028 0.000 1.044 45 I HN 0.304 nan 8.210 nan 0.000 0.408 46 D N 0.936 121.442 120.400 0.177 0.000 2.117 46 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 46 D C 2.159 178.522 176.300 0.106 0.000 0.987 46 D CA 1.661 55.731 54.000 0.118 0.000 0.829 46 D CB -0.632 40.227 40.800 0.099 0.000 0.961 46 D HN 0.425 nan 8.370 nan 0.000 0.460 47 G N 0.213 109.097 108.800 0.140 0.000 2.421 47 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 47 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 47 G C 1.747 176.622 174.900 -0.043 0.000 1.171 47 G CA 1.475 46.581 45.100 0.009 0.000 0.775 47 G HN 0.225 nan 8.290 nan 0.000 0.543 48 T N 0.820 115.422 114.554 0.081 0.000 2.746 48 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 48 T C 2.652 177.396 174.700 0.074 0.000 1.039 48 T CA 1.750 63.896 62.100 0.076 0.000 1.142 48 T CB -0.460 68.552 68.868 0.240 0.000 0.866 48 T HN 0.284 nan 8.240 nan 0.000 0.444 49 T N 2.498 117.111 114.554 0.100 0.000 2.746 49 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 49 T C 2.020 176.740 174.700 0.033 0.000 1.039 49 T CA 1.078 63.219 62.100 0.068 0.000 1.142 49 T CB -0.369 68.538 68.868 0.065 0.000 0.866 49 T HN 0.304 nan 8.240 nan 0.000 0.444 50 N N 0.929 119.640 118.700 0.018 0.000 2.223 50 N HA -0.051 4.689 4.740 -0.000 0.000 0.185 50 N C 1.741 177.241 175.510 -0.016 0.000 1.016 50 N CA 0.872 53.921 53.050 -0.001 0.000 0.863 50 N CB -0.242 38.238 38.487 -0.011 0.000 0.983 50 N HN 0.477 nan 8.380 nan 0.000 0.429 51 K N 0.989 121.368 120.400 -0.034 0.000 2.025 51 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 51 K C 1.726 178.317 176.600 -0.015 0.000 1.049 51 K CA 0.934 57.194 56.287 -0.045 0.000 0.933 51 K CB -0.038 32.412 32.500 -0.083 0.000 0.714 51 K HN -0.123 nan 8.250 nan 0.000 0.438 52 V N 2.467 122.384 119.914 0.004 0.000 2.287 52 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 52 V C 2.017 178.118 176.094 0.012 0.000 1.053 52 V CA 2.028 64.338 62.300 0.016 0.000 1.027 52 V CB -0.702 31.140 31.823 0.033 0.000 0.646 52 V HN 0.426 nan 8.190 nan 0.000 0.447 53 N N 0.125 118.832 118.700 0.011 0.000 2.166 53 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 53 N C 2.101 177.615 175.510 0.006 0.000 1.019 53 N CA 1.696 54.751 53.050 0.008 0.000 0.856 53 N CB -0.394 38.098 38.487 0.008 0.000 0.993 53 N HN 0.411 nan 8.380 nan 0.000 0.426 54 S N 1.197 116.898 115.700 0.002 0.000 2.356 54 S HA 0.031 4.501 4.470 -0.000 0.000 0.223 54 S C 2.118 176.725 174.600 0.012 0.000 1.032 54 S CA 0.534 58.736 58.200 0.004 0.000 1.005 54 S CB -0.157 63.041 63.200 -0.005 0.000 0.867 54 S HN 0.253 nan 8.310 nan 0.000 0.449 55 I N 1.395 121.972 120.570 0.011 0.000 2.127 55 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 55 I C 2.107 178.240 176.117 0.026 0.000 1.075 55 I CA 1.360 62.673 61.300 0.021 0.000 1.334 55 I CB -0.458 37.552 38.000 0.016 0.000 1.040 55 I HN 0.258 nan 8.210 nan 0.000 0.405 56 I N 0.707 121.287 120.570 0.016 0.000 2.099 56 I HA -0.331 3.839 4.170 -0.000 0.000 0.239 56 I C 2.121 178.240 176.117 0.003 0.000 1.066 56 I CA 1.618 62.923 61.300 0.009 0.000 1.324 56 I CB -0.633 37.369 38.000 0.004 0.000 1.037 56 I HN 0.239 nan 8.210 nan 0.000 0.401 57 D N 0.914 121.315 120.400 0.003 0.000 2.190 57 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 57 D C 2.031 178.335 176.300 0.007 0.000 0.992 57 D CA 1.079 55.079 54.000 -0.001 0.000 0.854 57 D CB -0.294 40.508 40.800 0.003 0.000 0.936 57 D HN 0.216 nan 8.370 nan 0.000 0.462 58 K N -0.276 120.140 120.400 0.027 0.000 2.366 58 K HA 0.071 4.391 4.320 -0.000 0.000 0.198 58 K C 0.872 177.514 176.600 0.070 0.000 1.044 58 K CA 0.315 56.637 56.287 0.058 0.000 0.973 58 K CB 0.204 32.751 32.500 0.077 0.000 0.767 58 K HN 0.201 nan 8.250 nan 0.000 0.475 59 M N 1.879 121.495 119.600 0.026 0.000 2.989 59 M HA 0.051 4.531 4.480 -0.000 0.000 0.307 59 M C 0.535 176.757 176.300 -0.131 0.000 1.224 59 M CA 0.160 55.441 55.300 -0.031 0.000 0.984 59 M CB -0.200 32.411 32.600 0.019 0.000 1.264 59 M HN 0.067 nan 8.290 nan 0.000 0.525 60 N N -0.389 118.234 118.700 -0.128 0.000 2.197 60 N HA -0.006 4.734 4.740 -0.000 0.000 0.201 60 N C 0.759 176.156 175.510 -0.189 0.000 1.148 60 N CA 0.502 53.470 53.050 -0.136 0.000 0.883 60 N CB 0.101 38.543 38.487 -0.075 0.000 1.012 60 N HN 0.265 nan 8.380 nan 0.000 0.507 61 T N -2.812 111.592 114.554 -0.249 0.000 3.129 61 T HA 0.202 4.552 4.350 -0.000 0.000 0.267 61 T C 0.470 174.870 174.700 -0.500 0.000 1.018 61 T CA -0.457 61.494 62.100 -0.249 0.000 0.903 61 T CB 0.234 69.050 68.868 -0.086 0.000 1.067 61 T HN 0.003 nan 8.240 nan 0.000 0.549 62 Q N 0.696 119.955 119.800 -0.901 0.000 2.539 62 Q HA 0.215 4.555 4.340 -0.000 0.000 0.268 62 Q C -0.209 175.358 176.000 -0.721 0.000 1.109 62 Q CA -0.193 54.658 55.803 -1.587 0.000 0.968 62 Q CB 0.381 28.386 28.738 -1.222 0.000 1.309 62 Q HN 0.511 nan 8.270 nan 0.000 0.497 63 F N 0.938 120.476 119.950 -0.688 0.000 2.490 63 F HA 0.014 4.541 4.527 -0.000 0.000 0.336 63 F C -0.061 175.644 175.800 -0.159 0.000 1.178 63 F CA 0.396 58.270 58.000 -0.211 0.000 1.301 63 F CB 0.620 39.656 39.000 0.060 0.000 1.175 63 F HN 0.380 nan 8.300 nan 0.000 0.593 64 E N 3.507 123.065 120.200 -1.070 0.000 2.265 64 E HA 0.482 4.832 4.350 -0.000 0.000 0.262 64 E C -0.973 175.102 176.600 -0.874 0.000 0.889 64 E CA -1.046 54.945 56.400 -0.682 0.000 0.789 64 E CB 1.547 30.986 29.700 -0.435 0.000 1.221 64 E HN 0.786 nan 8.360 nan 0.000 0.414 65 A N 2.487 125.112 122.820 -0.324 0.000 2.445 65 A HA 0.382 4.702 4.320 -0.000 0.000 0.242 65 A C -0.081 177.457 177.584 -0.076 0.000 1.075 65 A CA -0.112 51.902 52.037 -0.040 0.000 0.777 65 A CB 0.520 19.617 19.000 0.161 0.000 1.013 65 A HN 0.371 nan 8.150 nan 0.000 0.493 66 V N 1.402 121.320 119.914 0.008 0.000 2.638 66 V HA 0.561 4.681 4.120 -0.000 0.000 0.306 66 V C 0.819 176.942 176.094 0.048 0.000 1.052 66 V CA -0.224 62.076 62.300 -0.001 0.000 0.885 66 V CB 1.863 33.675 31.823 -0.018 0.000 0.999 66 V HN 1.248 nan 8.190 nan 0.000 0.424 67 G N 3.617 112.431 108.800 0.024 0.000 2.354 67 G HA2 0.492 4.452 3.960 -0.000 0.000 0.266 67 G HA3 0.492 4.452 3.960 -0.000 0.000 0.266 67 G C -0.441 174.461 174.900 0.004 0.000 1.242 67 G CA -0.121 44.997 45.100 0.030 0.000 0.923 67 G HN 0.640 nan 8.290 nan 0.000 0.476 68 K N 1.978 122.386 120.400 0.012 0.000 2.477 68 K HA 0.387 4.707 4.320 -0.000 0.000 0.255 68 K C -0.654 175.816 176.600 -0.217 0.000 0.952 68 K CA -0.714 55.499 56.287 -0.125 0.000 0.826 68 K CB 2.883 35.316 32.500 -0.113 0.000 1.331 68 K HN 0.573 nan 8.250 nan 0.000 0.437 69 E N 1.364 121.297 120.200 -0.445 0.000 2.277 69 E HA 0.512 4.862 4.350 -0.000 0.000 0.266 69 E C -1.206 174.947 176.600 -0.745 0.000 0.901 69 E CA -0.784 55.399 56.400 -0.360 0.000 0.782 69 E CB 1.649 31.256 29.700 -0.154 0.000 1.228 69 E HN 0.238 nan 8.360 nan 0.000 0.424 70 F N 1.077 121.038 119.950 0.017 0.000 2.588 70 F HA 0.242 4.769 4.527 -0.000 0.000 0.310 70 F C 0.333 176.140 175.800 0.013 0.000 1.082 70 F CA -1.170 56.840 58.000 0.016 0.000 0.929 70 F CB 1.327 40.337 39.000 0.018 0.000 1.254 70 F HN 0.415 nan 8.300 nan 0.000 0.455 71 N N 0.626 119.427 118.700 0.169 0.000 2.405 71 N HA 0.109 4.849 4.740 -0.000 0.000 0.269 71 N C 0.701 176.272 175.510 0.101 0.000 1.249 71 N CA -0.468 52.643 53.050 0.101 0.000 0.974 71 N CB 0.204 38.729 38.487 0.063 0.000 1.204 71 N HN 0.592 nan 8.380 nan 0.000 0.565 72 N N -0.186 118.552 118.700 0.064 0.000 2.348 72 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 72 N C 0.551 176.086 175.510 0.042 0.000 1.019 72 N CA 1.140 54.219 53.050 0.048 0.000 0.880 72 N CB -0.319 38.188 38.487 0.034 0.000 0.965 72 N HN 0.624 nan 8.380 nan 0.000 0.437 73 L N 0.055 121.306 121.223 0.048 0.000 2.872 73 L HA 0.277 4.617 4.340 -0.000 0.000 0.245 73 L C 0.227 177.125 176.870 0.047 0.000 1.211 73 L CA 0.041 54.904 54.840 0.038 0.000 1.013 73 L CB 0.135 42.213 42.059 0.032 0.000 1.326 73 L HN 0.021 nan 8.230 nan 0.000 0.525 74 E N -0.463 119.777 120.200 0.067 0.000 3.306 74 E HA 0.154 4.504 4.350 -0.000 0.000 0.197 74 E C 0.901 177.497 176.600 -0.007 0.000 0.980 74 E CA -0.298 56.147 56.400 0.076 0.000 1.259 74 E CB 0.620 30.449 29.700 0.215 0.000 1.112 74 E HN 0.163 nan 8.360 nan 0.000 0.458 75 R N 0.512 120.999 120.500 -0.021 0.000 2.115 75 R HA -0.005 4.335 4.340 -0.000 0.000 0.230 75 R C 1.867 178.098 176.300 -0.115 0.000 1.111 75 R CA 0.921 56.983 56.100 -0.063 0.000 0.976 75 R CB -0.142 30.140 30.300 -0.030 0.000 0.870 75 R HN 0.224 nan 8.270 nan 0.000 0.445 76 R N 0.675 121.121 120.500 -0.090 0.000 2.073 76 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 76 R C 2.435 178.640 176.300 -0.157 0.000 1.134 76 R CA 1.709 57.751 56.100 -0.097 0.000 0.952 76 R CB -0.516 29.750 30.300 -0.057 0.000 0.850 76 R HN 0.314 nan 8.270 nan 0.000 0.433 77 I N -1.348 119.108 120.570 -0.190 0.000 2.439 77 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 77 I C 2.236 177.962 176.117 -0.652 0.000 1.139 77 I CA 1.407 62.543 61.300 -0.272 0.000 1.438 77 I CB -0.446 37.485 38.000 -0.115 0.000 1.085 77 I HN 0.166 nan 8.210 nan 0.000 0.427 78 E N 2.291 121.953 120.200 -0.898 0.000 2.077 78 E HA -0.316 4.034 4.350 -0.000 0.000 0.193 78 E C 1.975 178.286 176.600 -0.481 0.000 0.989 78 E CA 1.858 57.566 56.400 -1.155 0.000 0.800 78 E CB -0.143 29.183 29.700 -0.622 0.000 0.746 78 E HN 0.596 nan 8.360 nan 0.000 0.452 79 N N 0.342 118.869 118.700 -0.288 0.000 2.188 79 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 79 N C 2.008 177.436 175.510 -0.137 0.000 1.018 79 N CA 0.852 53.806 53.050 -0.160 0.000 0.858 79 N CB -0.190 38.229 38.487 -0.113 0.000 0.989 79 N HN 0.261 nan 8.380 nan 0.000 0.426 80 L N 0.108 121.237 121.223 -0.156 0.000 2.046 80 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 80 L C 2.001 178.827 176.870 -0.074 0.000 1.077 80 L CA 1.559 56.338 54.840 -0.102 0.000 0.747 80 L CB -0.509 41.497 42.059 -0.088 0.000 0.896 80 L HN 0.308 nan 8.230 nan 0.000 0.432 81 N N 0.200 118.835 118.700 -0.109 0.000 2.084 81 N HA -0.284 4.456 4.740 -0.000 0.000 0.190 81 N C 1.908 177.439 175.510 0.035 0.000 1.030 81 N CA 1.747 54.799 53.050 0.003 0.000 0.849 81 N CB -0.133 38.370 38.487 0.027 0.000 1.012 81 N HN 0.216 nan 8.380 nan 0.000 0.423 82 K N 0.221 120.610 120.400 -0.017 0.000 2.025 82 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 82 K C 1.932 178.528 176.600 -0.006 0.000 1.049 82 K CA 1.105 57.400 56.287 0.012 0.000 0.933 82 K CB 0.021 32.514 32.500 -0.011 0.000 0.714 82 K HN -0.016 nan 8.250 nan 0.000 0.438 83 K N 0.630 121.003 120.400 -0.044 0.000 2.097 83 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 83 K C 2.008 178.543 176.600 -0.107 0.000 1.049 83 K CA 1.576 57.819 56.287 -0.072 0.000 0.933 83 K CB -0.411 32.038 32.500 -0.085 0.000 0.717 83 K HN 0.403 nan 8.250 nan 0.000 0.442 84 M N 0.599 120.151 119.600 -0.080 0.000 2.099 84 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 84 M C 2.059 178.296 176.300 -0.105 0.000 1.067 84 M CA 1.886 57.117 55.300 -0.115 0.000 1.124 84 M CB -0.183 32.433 32.600 0.026 0.000 1.353 84 M HN 0.294 nan 8.290 nan 0.000 0.410 85 E N 0.139 120.363 120.200 0.041 0.000 2.072 85 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 85 E C 1.595 178.236 176.600 0.068 0.000 0.985 85 E CA 1.327 57.802 56.400 0.125 0.000 0.801 85 E CB -0.211 29.663 29.700 0.289 0.000 0.750 85 E HN 0.585 nan 8.360 nan 0.000 0.452 86 D N 0.307 120.722 120.400 0.026 0.000 2.144 86 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 86 D C 2.019 178.286 176.300 -0.055 0.000 0.978 86 D CA 1.171 55.180 54.000 0.014 0.000 0.833 86 D CB -0.581 40.217 40.800 -0.004 0.000 0.961 86 D HN 0.241 nan 8.370 nan 0.000 0.470 87 G N 0.163 108.861 108.800 -0.171 0.000 2.491 87 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 87 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 87 G C 1.539 176.227 174.900 -0.354 0.000 1.180 87 G CA 0.438 45.347 45.100 -0.319 0.000 0.774 87 G HN 0.255 nan 8.290 nan 0.000 0.562 88 F N 0.690 120.499 119.950 -0.235 0.000 2.259 88 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 88 F C 3.145 179.000 175.800 0.092 0.000 1.088 88 F CA 0.856 58.740 58.000 -0.194 0.000 1.358 88 F CB -0.327 38.284 39.000 -0.649 0.000 1.040 88 F HN 0.194 nan 8.300 nan 0.000 0.505 89 L N -0.682 120.694 121.223 0.254 0.000 2.093 89 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 89 L C 1.908 178.906 176.870 0.212 0.000 1.085 89 L CA 2.494 57.509 54.840 0.292 0.000 0.755 89 L CB -1.325 40.866 42.059 0.220 0.000 0.904 89 L HN 0.041 nan 8.230 nan 0.000 0.435 90 D N -0.557 119.903 120.400 0.100 0.000 2.178 90 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 90 D C 2.315 178.652 176.300 0.062 0.000 0.974 90 D CA 1.466 55.503 54.000 0.062 0.000 0.841 90 D CB 0.027 40.819 40.800 -0.013 0.000 0.953 90 D HN 0.386 nan 8.370 nan 0.000 0.478 91 V N -0.251 119.661 119.914 -0.003 0.000 2.307 91 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 91 V C 2.038 178.105 176.094 -0.045 0.000 1.045 91 V CA 1.280 63.515 62.300 -0.107 0.000 1.024 91 V CB -0.552 31.110 31.823 -0.269 0.000 0.651 91 V HN 0.262 nan 8.190 nan 0.000 0.449 92 W N 0.115 121.515 121.300 0.167 0.000 2.436 92 W HA -0.106 4.554 4.660 -0.000 0.000 0.284 92 W C 2.589 179.187 176.519 0.133 0.000 1.225 92 W CA 1.326 58.766 57.345 0.158 0.000 1.271 92 W CB -0.597 28.960 29.460 0.163 0.000 1.114 92 W HN 0.114 nan 8.180 nan 0.000 0.559 93 T N -0.626 114.122 114.554 0.323 0.000 2.777 93 T HA -0.282 4.068 4.350 -0.000 0.000 0.266 93 T C 1.344 176.152 174.700 0.180 0.000 1.040 93 T CA 1.492 63.723 62.100 0.218 0.000 1.141 93 T CB -0.659 68.311 68.868 0.170 0.000 0.868 93 T HN 0.230 nan 8.240 nan 0.000 0.444 94 Y N 2.666 122.998 120.300 0.054 0.000 2.145 94 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 94 Y C 2.196 178.106 175.900 0.017 0.000 1.145 94 Y CA 1.307 59.414 58.100 0.012 0.000 1.148 94 Y CB -0.413 38.026 38.460 -0.035 0.000 0.981 94 Y HN 0.084 nan 8.280 nan 0.000 0.507 95 N N 0.657 119.437 118.700 0.134 0.000 2.084 95 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 95 N C 2.003 177.532 175.510 0.032 0.000 1.030 95 N CA 1.637 54.716 53.050 0.048 0.000 0.849 95 N CB -0.890 37.658 38.487 0.103 0.000 1.012 95 N HN 0.547 nan 8.380 nan 0.000 0.423 96 A N 1.282 124.173 122.820 0.118 0.000 1.858 96 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 96 A C 2.115 179.702 177.584 0.005 0.000 1.190 96 A CA 1.538 53.629 52.037 0.089 0.000 0.617 96 A CB -0.581 18.492 19.000 0.123 0.000 0.827 96 A HN 0.359 nan 8.150 nan 0.000 0.443 97 E N -0.827 119.354 120.200 -0.030 0.000 2.047 97 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 97 E C 1.978 178.496 176.600 -0.137 0.000 0.987 97 E CA 1.204 57.563 56.400 -0.069 0.000 0.799 97 E CB -0.253 29.412 29.700 -0.058 0.000 0.752 97 E HN 0.482 nan 8.360 nan 0.000 0.449 98 L N 1.032 122.089 121.223 -0.276 0.000 2.056 98 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 98 L C 2.192 178.966 176.870 -0.159 0.000 1.078 98 L CA 1.200 55.858 54.840 -0.303 0.000 0.749 98 L CB -0.399 41.306 42.059 -0.590 0.000 0.901 98 L HN 0.132 nan 8.230 nan 0.000 0.433 99 L N -1.257 119.897 121.223 -0.115 0.000 2.083 99 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 99 L C 2.311 179.160 176.870 -0.036 0.000 1.083 99 L CA 1.776 56.586 54.840 -0.051 0.000 0.752 99 L CB -0.678 41.376 42.059 -0.008 0.000 0.899 99 L HN 0.118 nan 8.230 nan 0.000 0.433 100 V N -0.935 118.959 119.914 -0.033 0.000 2.358 100 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 100 V C 2.489 178.568 176.094 -0.025 0.000 1.047 100 V CA 1.426 63.714 62.300 -0.019 0.000 1.035 100 V CB -0.482 31.335 31.823 -0.010 0.000 0.658 100 V HN 0.370 nan 8.190 nan 0.000 0.452 101 L N -0.760 120.438 121.223 -0.042 0.000 1.994 101 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 101 L C 2.364 179.216 176.870 -0.031 0.000 1.071 101 L CA 2.119 56.936 54.840 -0.038 0.000 0.745 101 L CB -0.566 41.459 42.059 -0.056 0.000 0.892 101 L HN 0.245 nan 8.230 nan 0.000 0.431 102 M N -1.607 117.969 119.600 -0.040 0.000 2.099 102 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 102 M C 2.029 178.318 176.300 -0.019 0.000 1.067 102 M CA 1.366 56.649 55.300 -0.028 0.000 1.124 102 M CB -0.494 32.086 32.600 -0.033 0.000 1.353 102 M HN 0.136 nan 8.290 nan 0.000 0.410 103 E N 0.482 120.669 120.200 -0.021 0.000 2.150 103 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 103 E C 1.647 178.240 176.600 -0.012 0.000 0.985 103 E CA 0.866 57.253 56.400 -0.022 0.000 0.814 103 E CB -0.510 29.175 29.700 -0.025 0.000 0.752 103 E HN 0.466 nan 8.360 nan 0.000 0.466 104 N N 1.177 119.874 118.700 -0.005 0.000 2.120 104 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 104 N C 1.770 177.288 175.510 0.015 0.000 1.024 104 N CA 0.991 54.045 53.050 0.007 0.000 0.852 104 N CB -0.230 38.260 38.487 0.005 0.000 1.003 104 N HN 0.364 nan 8.380 nan 0.000 0.424 105 E N 0.847 121.052 120.200 0.009 0.000 2.077 105 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 105 E C 1.828 178.448 176.600 0.035 0.000 0.989 105 E CA 0.848 57.258 56.400 0.017 0.000 0.800 105 E CB 0.139 29.844 29.700 0.007 0.000 0.746 105 E HN 0.274 nan 8.360 nan 0.000 0.452 106 R N -0.346 120.169 120.500 0.025 0.000 2.115 106 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 106 R C 2.403 178.735 176.300 0.053 0.000 1.111 106 R CA 1.603 57.725 56.100 0.038 0.000 0.976 106 R CB -0.313 29.986 30.300 -0.000 0.000 0.870 106 R HN 0.176 nan 8.270 nan 0.000 0.445 107 T N 1.657 116.226 114.554 0.025 0.000 2.746 107 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 107 T C 1.860 176.617 174.700 0.094 0.000 1.039 107 T CA 0.983 63.101 62.100 0.030 0.000 1.142 107 T CB -0.065 68.816 68.868 0.022 0.000 0.866 107 T HN 0.139 nan 8.240 nan 0.000 0.444 108 L N 0.733 122.017 121.223 0.103 0.000 2.093 108 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 108 L C 2.423 179.363 176.870 0.116 0.000 1.085 108 L CA 1.102 56.012 54.840 0.116 0.000 0.755 108 L CB -0.522 41.573 42.059 0.060 0.000 0.904 108 L HN 0.178 nan 8.230 nan 0.000 0.435 109 D N -0.268 120.213 120.400 0.135 0.000 2.183 109 D HA -0.175 4.465 4.640 -0.000 0.000 0.203 109 D C 1.911 178.317 176.300 0.176 0.000 0.969 109 D CA 0.955 55.086 54.000 0.218 0.000 0.842 109 D CB -0.021 40.939 40.800 0.268 0.000 0.957 109 D HN 0.187 nan 8.370 nan 0.000 0.484 110 F N 2.154 122.063 119.950 -0.068 0.000 2.075 110 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 110 F C 2.371 178.017 175.800 -0.257 0.000 1.113 110 F CA 1.607 59.486 58.000 -0.203 0.000 1.218 110 F CB -0.465 38.380 39.000 -0.258 0.000 0.984 110 F HN 0.018 nan 8.300 nan 0.000 0.472 111 H N -0.502 118.414 119.070 -0.257 0.000 2.352 111 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 111 H C 1.993 177.093 175.328 -0.379 0.000 1.097 111 H CA 1.762 57.593 56.048 -0.361 0.000 1.311 111 H CB -0.736 28.890 29.762 -0.226 0.000 1.377 111 H HN 0.321 nan 8.280 nan 0.000 0.504 112 D N 0.092 120.434 120.400 -0.097 0.000 2.117 112 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 112 D C 2.425 178.585 176.300 -0.232 0.000 0.987 112 D CA 1.391 55.335 54.000 -0.094 0.000 0.829 112 D CB -0.116 40.738 40.800 0.089 0.000 0.961 112 D HN 0.198 nan 8.370 nan 0.000 0.460 113 S N -0.558 114.861 115.700 -0.468 0.000 2.383 113 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 113 S C 1.776 176.008 174.600 -0.615 0.000 1.026 113 S CA 1.064 58.724 58.200 -0.900 0.000 0.981 113 S CB -0.275 62.122 63.200 -1.337 0.000 0.818 113 S HN 0.217 nan 8.310 nan 0.000 0.472 114 N N 1.226 119.517 118.700 -0.682 0.000 2.120 114 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 114 N C 1.815 176.911 175.510 -0.689 0.000 1.024 114 N CA 1.451 54.054 53.050 -0.746 0.000 0.852 114 N CB -0.848 36.989 38.487 -1.082 0.000 1.003 114 N HN 0.298 nan 8.380 nan 0.000 0.424 115 V N 1.894 121.396 119.914 -0.687 0.000 2.343 115 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 115 V C 2.532 178.510 176.094 -0.193 0.000 1.051 115 V CA 1.325 63.353 62.300 -0.454 0.000 1.036 115 V CB -0.403 31.198 31.823 -0.370 0.000 0.654 115 V HN 0.277 nan 8.190 nan 0.000 0.451 116 K N 0.456 120.767 120.400 -0.149 0.000 2.097 116 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 116 K C 1.881 178.538 176.600 0.095 0.000 1.049 116 K CA 1.562 57.883 56.287 0.057 0.000 0.933 116 K CB -0.345 32.200 32.500 0.075 0.000 0.717 116 K HN 0.456 nan 8.250 nan 0.000 0.442 117 N N 1.132 119.798 118.700 -0.056 0.000 2.300 117 N HA -0.132 4.608 4.740 -0.000 0.000 0.179 117 N C 1.715 177.230 175.510 0.008 0.000 1.016 117 N CA 0.484 53.516 53.050 -0.029 0.000 0.876 117 N CB -0.212 38.209 38.487 -0.110 0.000 0.979 117 N HN 0.120 nan 8.380 nan 0.000 0.432 118 L N 0.132 121.338 121.223 -0.028 0.000 2.056 118 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 118 L C 2.172 179.107 176.870 0.109 0.000 1.078 118 L CA 1.416 56.260 54.840 0.006 0.000 0.749 118 L CB -0.887 41.129 42.059 -0.072 0.000 0.901 118 L HN 0.092 nan 8.230 nan 0.000 0.433 119 Y N 0.525 120.860 120.300 0.060 0.000 2.114 119 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 119 Y C 2.260 178.277 175.900 0.194 0.000 1.143 119 Y CA 2.202 60.423 58.100 0.201 0.000 1.135 119 Y CB -0.369 38.281 38.460 0.316 0.000 0.980 119 Y HN 0.299 nan 8.280 nan 0.000 0.499 120 D N 0.202 120.754 120.400 0.253 0.000 2.149 120 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 120 D C 2.069 178.375 176.300 0.009 0.000 0.990 120 D CA 1.418 55.489 54.000 0.117 0.000 0.839 120 D CB -0.312 40.573 40.800 0.142 0.000 0.948 120 D HN 0.394 nan 8.370 nan 0.000 0.460 121 K N 0.632 121.045 120.400 0.021 0.000 2.026 121 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 121 K C 2.001 178.572 176.600 -0.049 0.000 1.048 121 K CA 0.818 57.108 56.287 0.004 0.000 0.929 121 K CB 0.010 32.530 32.500 0.034 0.000 0.713 121 K HN -0.063 nan 8.250 nan 0.000 0.439 122 V N 1.347 121.208 119.914 -0.088 0.000 2.295 122 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 122 V C 2.536 178.342 176.094 -0.479 0.000 1.049 122 V CA 2.069 64.230 62.300 -0.232 0.000 1.024 122 V CB -0.599 31.096 31.823 -0.213 0.000 0.648 122 V HN 0.421 nan 8.190 nan 0.000 0.447 123 R N -0.233 119.973 120.500 -0.490 0.000 2.096 123 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 123 R C 2.262 178.426 176.300 -0.226 0.000 1.139 123 R CA 2.045 57.897 56.100 -0.414 0.000 0.952 123 R CB -0.456 29.778 30.300 -0.109 0.000 0.854 123 R HN 0.387 nan 8.270 nan 0.000 0.436 124 L N 0.469 121.616 121.223 -0.126 0.000 2.083 124 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 124 L C 2.586 179.427 176.870 -0.048 0.000 1.083 124 L CA 1.926 56.732 54.840 -0.056 0.000 0.752 124 L CB -1.089 40.957 42.059 -0.021 0.000 0.899 124 L HN 0.499 nan 8.230 nan 0.000 0.433 125 Q N -0.394 119.366 119.800 -0.066 0.000 1.967 125 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 125 Q C 1.572 177.608 176.000 0.061 0.000 0.985 125 Q CA 1.308 57.127 55.803 0.028 0.000 0.839 125 Q CB -0.246 28.518 28.738 0.044 0.000 0.906 125 Q HN 0.532 nan 8.270 nan 0.000 0.423 126 L N 1.972 123.122 121.223 -0.122 0.000 3.168 126 L HA -0.031 4.309 4.340 -0.000 0.000 0.253 126 L C 1.518 178.344 176.870 -0.073 0.000 1.384 126 L CA -0.431 54.330 54.840 -0.131 0.000 1.131 126 L CB -0.737 41.015 42.059 -0.511 0.000 1.552 126 L HN 0.085 nan 8.230 nan 0.000 0.431 127 R N 0.632 121.139 120.500 0.012 0.000 2.358 127 R HA -0.288 4.052 4.340 -0.000 0.000 0.215 127 R C 1.876 178.208 176.300 0.054 0.000 1.059 127 R CA 2.172 58.288 56.100 0.027 0.000 0.817 127 R CB -1.505 28.821 30.300 0.043 0.000 0.823 127 R HN 0.782 nan 8.270 nan 0.000 0.424 128 D N -0.455 120.006 120.400 0.101 0.000 2.433 128 D HA 0.180 4.820 4.640 -0.000 0.000 0.211 128 D C 1.232 177.693 176.300 0.268 0.000 1.114 128 D CA 0.023 54.125 54.000 0.170 0.000 0.837 128 D CB -0.202 40.689 40.800 0.151 0.000 0.984 128 D HN 0.366 nan 8.370 nan 0.000 0.505 129 N N 0.239 119.055 118.700 0.195 0.000 2.467 129 N HA 0.265 5.005 4.740 -0.000 0.000 0.184 129 N C 0.509 176.012 175.510 -0.011 0.000 1.106 129 N CA 0.673 53.871 53.050 0.247 0.000 0.892 129 N CB 0.998 39.680 38.487 0.325 0.000 0.969 129 N HN 0.588 nan 8.380 nan 0.000 0.454 130 A N -0.061 122.605 122.820 -0.256 0.000 2.556 130 A HA 0.420 4.740 4.320 -0.000 0.000 0.294 130 A C -0.790 176.489 177.584 -0.507 0.000 1.091 130 A CA -0.628 51.068 52.037 -0.569 0.000 0.704 130 A CB 1.888 20.498 19.000 -0.650 0.000 1.300 130 A HN -0.090 nan 8.150 nan 0.000 0.406 131 K N 0.932 121.014 120.400 -0.530 0.000 2.213 131 K HA 0.372 4.692 4.320 -0.000 0.000 0.270 131 K C -0.522 176.014 176.600 -0.106 0.000 1.002 131 K CA -0.330 55.798 56.287 -0.265 0.000 0.868 131 K CB 1.210 33.562 32.500 -0.247 0.000 1.093 131 K HN 0.815 nan 8.250 nan 0.000 0.454 132 E N 3.804 123.970 120.200 -0.056 0.000 2.070 132 E HA 0.115 4.465 4.350 -0.000 0.000 0.282 132 E C 0.370 176.874 176.600 -0.161 0.000 1.104 132 E CA -0.247 56.041 56.400 -0.187 0.000 0.876 132 E CB 0.508 30.153 29.700 -0.092 0.000 1.055 132 E HN 0.569 nan 8.360 nan 0.000 0.401 133 L N 3.575 124.681 121.223 -0.196 0.000 2.478 133 L HA 0.120 4.460 4.340 -0.000 0.000 0.223 133 L C 1.596 178.420 176.870 -0.077 0.000 1.140 133 L CA 1.039 55.820 54.840 -0.099 0.000 0.842 133 L CB -0.263 41.756 42.059 -0.067 0.000 0.953 133 L HN 0.876 nan 8.230 nan 0.000 0.452 134 G N 0.703 109.435 108.800 -0.114 0.000 2.176 134 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.252 134 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.252 134 G C 0.613 175.513 174.900 -0.001 0.000 1.024 134 G CA 0.614 45.659 45.100 -0.093 0.000 0.755 134 G HN 0.551 nan 8.290 nan 0.000 0.507 135 N N -0.975 117.755 118.700 0.049 0.000 2.143 135 N HA 0.383 5.123 4.740 -0.000 0.000 0.229 135 N C 1.354 176.962 175.510 0.163 0.000 1.294 135 N CA 0.770 53.891 53.050 0.117 0.000 0.883 135 N CB 0.267 38.797 38.487 0.072 0.000 1.148 135 N HN 1.500 nan 8.380 nan 0.000 0.511 136 G N -0.047 108.893 108.800 0.233 0.000 2.179 136 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 136 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 136 G C -0.143 174.964 174.900 0.346 0.000 0.990 136 G CA 0.108 45.423 45.100 0.358 0.000 0.646 136 G HN 0.444 nan 8.290 nan 0.000 0.517 137 C N 0.009 119.362 119.300 0.089 0.000 2.399 137 C HA 0.886 5.346 4.460 -0.000 0.000 0.348 137 C C -0.301 174.484 174.990 -0.343 0.000 1.183 137 C CA -0.673 58.363 59.018 0.029 0.000 2.023 137 C CB 0.751 28.550 27.740 0.098 0.000 2.361 137 C HN 0.298 nan 8.230 nan 0.000 0.521 138 F N 0.984 120.921 119.950 -0.022 0.000 2.536 138 F HA 0.402 4.929 4.527 -0.000 0.000 0.322 138 F C 0.070 175.687 175.800 -0.304 0.000 1.144 138 F CA -0.415 57.452 58.000 -0.222 0.000 0.924 138 F CB 1.118 39.886 39.000 -0.387 0.000 1.181 138 F HN 0.564 nan 8.300 nan 0.000 0.438 139 E N 4.287 124.407 120.200 -0.133 0.000 2.092 139 E HA 0.385 4.735 4.350 -0.000 0.000 0.271 139 E C -1.005 175.456 176.600 -0.231 0.000 0.919 139 E CA -0.640 55.702 56.400 -0.095 0.000 0.760 139 E CB 0.688 30.365 29.700 -0.038 0.000 1.106 139 E HN 0.364 nan 8.360 nan 0.000 0.408 140 F N 2.830 122.700 119.950 -0.135 0.000 2.545 140 F HA 0.037 4.563 4.527 -0.000 0.000 0.348 140 F C 1.099 176.768 175.800 -0.217 0.000 1.163 140 F CA 0.201 58.079 58.000 -0.202 0.000 1.331 140 F CB 0.209 39.155 39.000 -0.089 0.000 1.138 140 F HN 0.616 nan 8.300 nan 0.000 0.602 141 Y N -0.700 119.618 120.300 0.030 0.000 2.153 141 Y HA -0.053 4.497 4.550 -0.000 0.000 0.289 141 Y C 1.078 176.814 175.900 -0.273 0.000 1.119 141 Y CA 0.602 58.560 58.100 -0.236 0.000 1.116 141 Y CB -0.053 38.081 38.460 -0.542 0.000 1.004 141 Y HN 0.324 nan 8.280 nan 0.000 0.501 142 H N 0.985 120.238 119.070 0.305 0.000 2.519 142 H HA 0.297 4.853 4.556 -0.000 0.000 0.316 142 H C 0.394 175.784 175.328 0.102 0.000 1.065 142 H CA -0.565 55.585 56.048 0.170 0.000 1.264 142 H CB 0.514 30.361 29.762 0.142 0.000 1.413 142 H HN 0.150 nan 8.280 nan 0.000 0.465 143 K N 1.292 121.771 120.400 0.131 0.000 2.602 143 K HA -0.005 4.315 4.320 -0.000 0.000 0.272 143 K C 0.404 176.935 176.600 -0.116 0.000 0.993 143 K CA 0.909 57.197 56.287 0.002 0.000 1.067 143 K CB -0.682 31.819 32.500 0.001 0.000 0.805 143 K HN 0.893 nan 8.250 nan 0.000 0.480 144 c N 3.922 122.338 118.600 -0.307 0.000 2.551 144 c HA 0.643 5.213 4.570 -0.000 0.000 0.332 144 c C -0.987 172.867 174.090 -0.393 0.000 1.139 144 c CA -0.228 55.804 56.329 -0.496 0.000 1.328 144 c CB 0.479 42.232 42.510 -1.261 0.000 1.903 144 c HN 1.088 nan 8.230 nan 0.000 0.459 145 D N 3.377 123.609 120.400 -0.280 0.000 2.549 145 D HA 0.192 4.832 4.640 -0.000 0.000 0.270 145 D C 0.752 176.894 176.300 -0.263 0.000 1.181 145 D CA -0.468 53.394 54.000 -0.230 0.000 1.070 145 D CB 0.515 41.225 40.800 -0.150 0.000 1.154 145 D HN 0.733 nan 8.370 nan 0.000 0.602 146 N N -0.222 118.331 118.700 -0.244 0.000 2.137 146 N HA -0.241 4.499 4.740 -0.000 0.000 0.190 146 N C 1.660 177.047 175.510 -0.204 0.000 1.017 146 N CA 1.688 54.575 53.050 -0.273 0.000 0.859 146 N CB -0.109 38.256 38.487 -0.203 0.000 1.002 146 N HN 0.630 nan 8.380 nan 0.000 0.428 147 E N 0.651 120.764 120.200 -0.146 0.000 2.107 147 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 147 E C 2.220 178.761 176.600 -0.097 0.000 0.982 147 E CA 1.017 57.357 56.400 -0.100 0.000 0.809 147 E CB -0.504 29.154 29.700 -0.069 0.000 0.756 147 E HN 0.374 nan 8.360 nan 0.000 0.459 148 c N 0.256 118.778 118.600 -0.130 0.000 2.446 148 c HA -0.007 4.563 4.570 -0.000 0.000 0.277 148 c C 2.624 176.601 174.090 -0.189 0.000 1.275 148 c CA 0.865 57.120 56.329 -0.123 0.000 1.727 148 c CB -0.677 41.713 42.510 -0.201 0.000 2.010 148 c HN 0.490 nan 8.230 nan 0.000 0.486 149 M N 1.851 121.291 119.600 -0.266 0.000 2.067 149 M HA 0.030 4.510 4.480 -0.000 0.000 0.260 149 M C 2.418 178.588 176.300 -0.216 0.000 1.069 149 M CA 2.792 57.930 55.300 -0.271 0.000 1.117 149 M CB -1.106 31.259 32.600 -0.392 0.000 1.334 149 M HN 0.580 nan 8.290 nan 0.000 0.407 150 E N -0.891 119.198 120.200 -0.186 0.000 2.209 150 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 150 E C 1.993 178.541 176.600 -0.087 0.000 0.993 150 E CA 1.825 58.146 56.400 -0.131 0.000 0.819 150 E CB -1.317 28.326 29.700 -0.096 0.000 0.745 150 E HN 0.689 nan 8.360 nan 0.000 0.477 151 S N -0.066 115.603 115.700 -0.052 0.000 2.368 151 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 151 S C 2.289 176.923 174.600 0.056 0.000 1.030 151 S CA 1.256 59.487 58.200 0.051 0.000 0.999 151 S CB -0.165 63.151 63.200 0.193 0.000 0.844 151 S HN 0.483 nan 8.310 nan 0.000 0.459 152 V N 2.278 122.141 119.914 -0.085 0.000 2.261 152 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 152 V C 2.218 178.235 176.094 -0.127 0.000 1.047 152 V CA 1.689 63.906 62.300 -0.138 0.000 1.015 152 V CB -0.622 31.040 31.823 -0.268 0.000 0.642 152 V HN 0.443 nan 8.190 nan 0.000 0.446 153 K N 0.357 120.600 120.400 -0.262 0.000 2.097 153 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 153 K C 2.058 178.623 176.600 -0.059 0.000 1.049 153 K CA 1.310 57.426 56.287 -0.286 0.000 0.933 153 K CB -0.391 31.874 32.500 -0.391 0.000 0.717 153 K HN 0.338 nan 8.250 nan 0.000 0.442 154 N N 0.683 119.360 118.700 -0.038 0.000 2.519 154 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 154 N C 1.165 176.697 175.510 0.036 0.000 1.062 154 N CA 1.257 54.313 53.050 0.009 0.000 0.910 154 N CB 0.054 38.548 38.487 0.011 0.000 0.958 154 N HN 0.403 nan 8.380 nan 0.000 0.445 155 G N -1.464 107.364 108.800 0.047 0.000 2.196 155 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.268 155 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.268 155 G C 1.022 175.963 174.900 0.070 0.000 0.975 155 G CA 1.701 46.841 45.100 0.068 0.000 0.648 155 G HN 0.625 nan 8.290 nan 0.000 0.538 156 T N -1.174 113.420 114.554 0.068 0.000 3.067 156 T HA 0.386 4.736 4.350 -0.000 0.000 0.257 156 T C 1.006 175.745 174.700 0.064 0.000 1.105 156 T CA 0.846 62.977 62.100 0.051 0.000 1.104 156 T CB 0.009 68.897 68.868 0.033 0.000 0.925 156 T HN 0.777 nan 8.240 nan 0.000 0.498 157 Y N 2.746 123.035 120.300 -0.018 0.000 2.881 157 Y HA 0.287 4.837 4.550 -0.000 0.000 0.335 157 Y C 0.295 176.189 175.900 -0.010 0.000 1.263 157 Y CA 0.985 59.077 58.100 -0.015 0.000 1.572 157 Y CB -0.583 37.868 38.460 -0.015 0.000 1.237 157 Y HN 0.490 nan 8.280 nan 0.000 0.568 158 D N 2.279 122.300 120.400 -0.631 0.000 2.602 158 D HA 0.339 4.979 4.640 -0.000 0.000 0.215 158 D C 0.116 176.168 176.300 -0.414 0.000 1.148 158 D CA -0.171 53.545 54.000 -0.473 0.000 0.764 158 D CB -1.158 39.527 40.800 -0.190 0.000 2.364 158 D HN 0.975 nan 8.370 nan 0.000 0.484 159 Y N -1.400 118.692 120.300 -0.347 0.000 2.298 159 Y HA 0.395 4.945 4.550 -0.000 0.000 0.287 159 Y C 0.870 176.690 175.900 -0.133 0.000 1.164 159 Y CA 2.415 60.391 58.100 -0.206 0.000 1.229 159 Y CB -2.127 36.259 38.460 -0.123 0.000 0.977 159 Y HN 1.159 nan 8.280 nan 0.000 0.538 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 160 P CB 0.000 31.662 31.700 -0.063 0.000 0.726