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 1jyo_1_C DATA FIRST_RESID 1 DATA SEQUENCE LQAHQDIIAN IGEKLGLPLT FDDNNQCLLL LDSDIFTSIE AKDDIWLLNG DATA SEQUENCE MIIPLSPVCG DSIWRQIMVI NGELAANNEG TLAYIDAAET LLLIHAITDL DATA SEQUENCE TNTYHIISQL ESFVNQQEAL KNILQEYAKV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.968 176.870 0.164 0.000 1.165 1 L CA 0.000 54.960 54.840 0.200 0.000 0.813 1 L CB 0.000 42.117 42.059 0.096 0.000 0.961 2 Q N 1.113 120.970 119.800 0.095 0.000 2.096 2 Q HA 0.006 4.347 4.340 0.000 0.000 0.204 2 Q C 2.057 178.112 176.000 0.092 0.000 0.982 2 Q CA 2.642 58.498 55.803 0.087 0.000 0.850 2 Q CB -0.272 28.497 28.738 0.051 0.000 0.901 2 Q HN 0.624 nan 8.270 nan 0.000 0.422 3 A N -0.216 122.623 122.820 0.032 0.000 1.902 3 A HA -0.219 4.101 4.320 0.000 0.000 0.217 3 A C 1.937 179.568 177.584 0.079 0.000 1.181 3 A CA 1.657 53.688 52.037 -0.010 0.000 0.623 3 A CB -0.936 17.985 19.000 -0.132 0.000 0.818 3 A HN 0.544 nan 8.150 nan 0.000 0.443 4 H N -0.235 118.969 119.070 0.224 0.000 2.353 4 H HA -0.107 4.449 4.556 0.000 0.000 0.300 4 H C 2.226 177.879 175.328 0.543 0.000 1.090 4 H CA 1.738 58.044 56.048 0.430 0.000 1.327 4 H CB -0.238 29.634 29.762 0.183 0.000 1.383 4 H HN 0.525 nan 8.280 nan 0.000 0.508 5 Q N 0.598 120.689 119.800 0.486 0.000 2.124 5 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 5 Q C 1.734 177.883 176.000 0.248 0.000 0.977 5 Q CA 0.920 56.943 55.803 0.367 0.000 0.850 5 Q CB -0.094 28.787 28.738 0.238 0.000 0.901 5 Q HN 0.567 nan 8.270 nan 0.000 0.429 6 D N 0.450 120.975 120.400 0.209 0.000 2.117 6 D HA -0.063 4.577 4.640 0.000 0.000 0.198 6 D C 2.109 178.510 176.300 0.169 0.000 0.982 6 D CA 0.672 54.758 54.000 0.144 0.000 0.828 6 D CB -0.100 40.758 40.800 0.098 0.000 0.967 6 D HN 0.246 nan 8.370 nan 0.000 0.464 7 I N 0.643 121.358 120.570 0.241 0.000 2.179 7 I HA -0.242 3.928 4.170 0.000 0.000 0.242 7 I C 2.445 178.766 176.117 0.341 0.000 1.088 7 I CA 0.597 62.048 61.300 0.252 0.000 1.357 7 I CB -0.141 38.009 38.000 0.251 0.000 1.051 7 I HN -0.050 nan 8.210 nan 0.000 0.409 8 I N 1.130 121.979 120.570 0.465 0.000 2.394 8 I HA -0.207 3.963 4.170 0.000 0.000 0.251 8 I C 2.445 178.602 176.117 0.066 0.000 1.136 8 I CA 1.386 62.823 61.300 0.228 0.000 1.425 8 I CB -0.399 37.440 38.000 -0.269 0.000 1.079 8 I HN 0.130 nan 8.210 nan 0.000 0.425 9 A N 0.041 122.909 122.820 0.080 0.000 1.898 9 A HA -0.207 4.113 4.320 0.000 0.000 0.216 9 A C 2.161 179.773 177.584 0.048 0.000 1.181 9 A CA 1.988 54.050 52.037 0.041 0.000 0.620 9 A CB -1.079 17.951 19.000 0.050 0.000 0.819 9 A HN 0.600 nan 8.150 nan 0.000 0.442 10 N N -0.229 118.514 118.700 0.073 0.000 2.166 10 N HA -0.106 4.634 4.740 0.000 0.000 0.186 10 N C 1.604 177.150 175.510 0.060 0.000 1.019 10 N CA 1.383 54.470 53.050 0.062 0.000 0.856 10 N CB -0.296 38.231 38.487 0.067 0.000 0.993 10 N HN 0.496 nan 8.380 nan 0.000 0.426 11 I N 0.658 121.276 120.570 0.079 0.000 2.315 11 I HA -0.144 4.026 4.170 0.000 0.000 0.248 11 I C 2.549 178.687 176.117 0.036 0.000 1.117 11 I CA 0.848 62.190 61.300 0.070 0.000 1.404 11 I CB -0.557 37.511 38.000 0.113 0.000 1.071 11 I HN 0.210 nan 8.210 nan 0.000 0.419 12 G N 0.522 109.333 108.800 0.019 0.000 2.422 12 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 12 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 12 G C 1.507 176.410 174.900 0.006 0.000 1.146 12 G CA 0.515 45.614 45.100 -0.003 0.000 0.769 12 G HN 0.422 nan 8.290 nan 0.000 0.547 13 E N 0.370 120.579 120.200 0.015 0.000 2.106 13 E HA -0.091 4.259 4.350 0.000 0.000 0.192 13 E C 2.505 179.117 176.600 0.019 0.000 0.984 13 E CA 0.711 57.121 56.400 0.016 0.000 0.806 13 E CB 0.006 29.718 29.700 0.021 0.000 0.750 13 E HN 0.216 nan 8.360 nan 0.000 0.458 14 K N 0.658 121.073 120.400 0.026 0.000 2.097 14 K HA -0.074 4.246 4.320 0.000 0.000 0.205 14 K C 2.118 178.730 176.600 0.021 0.000 1.050 14 K CA 0.874 57.179 56.287 0.030 0.000 0.938 14 K CB -0.185 32.340 32.500 0.040 0.000 0.718 14 K HN 0.231 nan 8.250 nan 0.000 0.442 15 L N -0.387 120.845 121.223 0.015 0.000 2.509 15 L HA 0.130 4.470 4.340 0.000 0.000 0.222 15 L C 0.847 177.718 176.870 0.002 0.000 1.123 15 L CA 0.430 55.274 54.840 0.007 0.000 0.856 15 L CB -0.249 41.811 42.059 0.001 0.000 0.985 15 L HN 0.355 nan 8.230 nan 0.000 0.456 16 G N 1.391 110.193 108.800 0.002 0.000 2.255 16 G HA2 -0.167 3.793 3.960 0.000 0.000 0.239 16 G HA3 -0.167 3.793 3.960 0.000 0.000 0.239 16 G C -0.513 174.383 174.900 -0.006 0.000 1.083 16 G CA 0.147 45.246 45.100 -0.000 0.000 0.826 16 G HN 0.204 nan 8.290 nan 0.000 0.493 17 L N -3.482 117.735 121.223 -0.010 0.000 2.653 17 L HA 0.752 5.092 4.340 0.000 0.000 0.257 17 L C -2.590 174.266 176.870 -0.023 0.000 0.969 17 L CA -2.642 52.187 54.840 -0.017 0.000 0.869 17 L CB 0.957 43.002 42.059 -0.023 0.000 1.439 17 L HN -0.122 nan 8.230 nan 0.000 0.414 18 P HA 0.211 nan 4.420 nan 0.000 0.230 18 P C -0.391 176.876 177.300 -0.055 0.000 1.791 18 P CA -0.018 63.064 63.100 -0.030 0.000 1.020 18 P CB -0.021 31.666 31.700 -0.022 0.000 1.977 19 L N 0.895 122.073 121.223 -0.074 0.000 2.467 19 L HA 0.400 4.740 4.340 0.000 0.000 0.270 19 L C 1.130 177.897 176.870 -0.172 0.000 1.205 19 L CA 0.700 55.458 54.840 -0.137 0.000 0.828 19 L CB 0.277 42.242 42.059 -0.157 0.000 1.101 19 L HN 0.252 nan 8.230 nan 0.000 0.479 20 T N 0.977 115.369 114.554 -0.269 0.000 2.770 20 T HA 0.404 4.754 4.350 0.000 0.000 0.323 20 T C -1.403 173.080 174.700 -0.361 0.000 1.683 20 T CA -0.645 61.297 62.100 -0.263 0.000 1.024 20 T CB 0.571 69.386 68.868 -0.089 0.000 1.557 20 T HN 0.199 nan 8.240 nan 0.000 0.494 21 F N 2.664 122.563 119.950 -0.084 0.000 2.399 21 F HA 0.468 4.995 4.527 0.000 0.000 0.334 21 F C 1.033 176.787 175.800 -0.077 0.000 1.097 21 F CA -0.444 57.484 58.000 -0.119 0.000 1.076 21 F CB 1.243 40.151 39.000 -0.153 0.000 1.162 21 F HN 0.702 nan 8.300 nan 0.000 0.495 22 D N -0.045 120.427 120.400 0.120 0.000 2.507 22 D HA 0.087 4.727 4.640 0.000 0.000 0.280 22 D C 0.392 176.715 176.300 0.038 0.000 1.219 22 D CA -0.400 53.631 54.000 0.053 0.000 1.085 22 D CB 0.290 41.102 40.800 0.021 0.000 1.134 22 D HN 0.363 nan 8.370 nan 0.000 0.583 23 D N -1.152 119.256 120.400 0.014 0.000 2.350 23 D HA -0.080 4.560 4.640 0.000 0.000 0.216 23 D C 0.497 176.788 176.300 -0.015 0.000 0.968 23 D CA 0.608 54.608 54.000 0.000 0.000 0.894 23 D CB -0.152 40.647 40.800 -0.002 0.000 0.909 23 D HN 0.331 nan 8.370 nan 0.000 0.520 24 N N 1.042 119.733 118.700 -0.015 0.000 2.270 24 N HA -0.021 4.719 4.740 0.000 0.000 0.198 24 N C -0.054 175.422 175.510 -0.057 0.000 1.117 24 N CA -0.036 52.995 53.050 -0.032 0.000 0.845 24 N CB 0.381 38.854 38.487 -0.024 0.000 0.980 24 N HN 0.055 nan 8.380 nan 0.000 0.486 25 N N 0.897 119.560 118.700 -0.061 0.000 2.782 25 N HA -0.149 4.591 4.740 0.000 0.000 0.251 25 N C -0.667 174.794 175.510 -0.081 0.000 1.101 25 N CA 0.916 53.870 53.050 -0.159 0.000 0.764 25 N CB -0.782 37.549 38.487 -0.260 0.000 1.122 25 N HN 0.422 nan 8.380 nan 0.000 0.561 26 Q N -0.277 119.553 119.800 0.050 0.000 2.297 26 Q HA 0.585 4.925 4.340 0.000 0.000 0.269 26 Q C -0.120 175.934 176.000 0.090 0.000 1.051 26 Q CA -0.367 55.480 55.803 0.074 0.000 0.869 26 Q CB 2.731 31.472 28.738 0.006 0.000 1.346 26 Q HN 0.319 nan 8.270 nan 0.000 0.457 27 C N 2.683 121.976 119.300 -0.012 0.000 2.789 27 C HA 0.355 4.815 4.460 0.000 0.000 0.324 27 C C -0.873 174.068 174.990 -0.082 0.000 1.042 27 C CA -0.614 58.325 59.018 -0.132 0.000 1.396 27 C CB -0.530 26.978 27.740 -0.386 0.000 1.870 27 C HN 0.622 nan 8.230 nan 0.000 0.470 28 L N 5.593 126.796 121.223 -0.034 0.000 2.416 28 L HA 0.531 4.871 4.340 0.000 0.000 0.272 28 L C 0.054 176.932 176.870 0.013 0.000 1.161 28 L CA 0.685 55.532 54.840 0.011 0.000 0.845 28 L CB 0.999 43.080 42.059 0.036 0.000 1.119 28 L HN 0.653 nan 8.230 nan 0.000 0.464 29 L N 4.142 125.392 121.223 0.044 0.000 2.393 29 L HA 0.581 4.921 4.340 0.000 0.000 0.260 29 L C -0.914 175.974 176.870 0.030 0.000 1.002 29 L CA -0.872 53.982 54.840 0.022 0.000 0.818 29 L CB 2.587 44.646 42.059 -0.001 0.000 1.369 29 L HN 0.314 nan 8.230 nan 0.000 0.412 30 L N 2.224 123.425 121.223 -0.038 0.000 2.381 30 L HA 0.672 5.012 4.340 0.000 0.000 0.274 30 L C -1.614 175.162 176.870 -0.156 0.000 0.988 30 L CA -0.219 54.518 54.840 -0.171 0.000 0.824 30 L CB 1.733 43.694 42.059 -0.164 0.000 1.263 30 L HN 0.368 nan 8.230 nan 0.000 0.410 31 L N 6.035 127.138 121.223 -0.201 0.000 2.322 31 L HA 0.563 4.903 4.340 0.000 0.000 0.281 31 L C 0.376 177.152 176.870 -0.156 0.000 1.014 31 L CA 0.227 54.988 54.840 -0.132 0.000 0.815 31 L CB 1.438 43.444 42.059 -0.088 0.000 1.247 31 L HN 0.979 nan 8.230 nan 0.000 0.421 32 D N 1.998 122.334 120.400 -0.107 0.000 3.771 32 D HA -0.368 4.272 4.640 0.000 0.000 0.145 32 D C 0.640 176.868 176.300 -0.121 0.000 0.892 32 D CA 1.837 55.780 54.000 -0.095 0.000 1.080 32 D CB -0.766 39.984 40.800 -0.082 0.000 0.498 32 D HN 0.568 nan 8.370 nan 0.000 0.499 33 S N -0.231 115.395 115.700 -0.123 0.000 2.520 33 S HA 0.170 4.640 4.470 0.000 0.000 0.219 33 S C 0.747 175.237 174.600 -0.182 0.000 1.028 33 S CA 0.769 58.895 58.200 -0.123 0.000 0.921 33 S CB 0.427 63.590 63.200 -0.062 0.000 0.844 33 S HN 0.700 nan 8.310 nan 0.000 0.495 34 D N 0.725 120.994 120.400 -0.219 0.000 2.636 34 D HA 0.261 4.901 4.640 0.000 0.000 0.270 34 D C -0.311 175.807 176.300 -0.304 0.000 1.430 34 D CA -0.348 53.520 54.000 -0.221 0.000 0.796 34 D CB -0.452 40.328 40.800 -0.033 0.000 1.117 34 D HN 0.425 nan 8.370 nan 0.000 0.480 35 I N 1.170 121.471 120.570 -0.448 0.000 2.359 35 I HA 0.328 4.498 4.170 0.000 0.000 0.284 35 I C -0.816 175.046 176.117 -0.426 0.000 1.018 35 I CA -0.817 60.309 61.300 -0.289 0.000 1.173 35 I CB 0.688 38.596 38.000 -0.153 0.000 1.326 35 I HN -0.238 nan 8.210 nan 0.000 0.462 36 F N 4.217 124.182 119.950 0.025 0.000 2.410 36 F HA 0.495 5.022 4.527 0.000 0.000 0.349 36 F C 0.638 176.477 175.800 0.066 0.000 1.117 36 F CA -0.318 57.702 58.000 0.033 0.000 1.104 36 F CB 1.609 40.622 39.000 0.022 0.000 1.122 36 F HN 0.263 nan 8.300 nan 0.000 0.483 37 T N 1.311 115.987 114.554 0.203 0.000 2.906 37 T HA 0.566 4.916 4.350 0.000 0.000 0.295 37 T C -1.086 173.687 174.700 0.123 0.000 1.061 37 T CA -0.962 61.253 62.100 0.192 0.000 1.000 37 T CB 1.985 70.962 68.868 0.183 0.000 1.103 37 T HN 0.467 nan 8.240 nan 0.000 0.486 38 S N 1.185 116.936 115.700 0.084 0.000 2.547 38 S HA 0.691 5.161 4.470 0.000 0.000 0.281 38 S C -1.227 173.341 174.600 -0.053 0.000 1.118 38 S CA -0.737 57.471 58.200 0.015 0.000 0.947 38 S CB 0.454 63.669 63.200 0.025 0.000 1.053 38 S HN 0.575 nan 8.310 nan 0.000 0.482 39 I N 3.587 124.105 120.570 -0.086 0.000 2.336 39 I HA 0.458 4.628 4.170 0.000 0.000 0.292 39 I C 0.111 176.191 176.117 -0.061 0.000 0.991 39 I CA -0.399 60.825 61.300 -0.126 0.000 1.227 39 I CB 1.541 39.407 38.000 -0.223 0.000 1.366 39 I HN 0.618 nan 8.210 nan 0.000 0.466 40 E N 5.627 125.753 120.200 -0.123 0.000 2.199 40 E HA 0.628 4.978 4.350 0.000 0.000 0.265 40 E C -1.142 175.176 176.600 -0.471 0.000 0.882 40 E CA -0.879 55.402 56.400 -0.197 0.000 0.759 40 E CB 1.884 31.502 29.700 -0.137 0.000 1.148 40 E HN 0.720 nan 8.360 nan 0.000 0.412 41 A N 4.940 127.227 122.820 -0.887 0.000 2.309 41 A HA 0.313 4.633 4.320 0.000 0.000 0.290 41 A C -0.279 176.947 177.584 -0.597 0.000 1.206 41 A CA -0.243 51.117 52.037 -1.128 0.000 0.850 41 A CB 0.294 18.165 19.000 -1.881 0.000 1.118 41 A HN 0.549 nan 8.150 nan 0.000 0.523 42 K N 3.848 124.051 120.400 -0.328 0.000 2.723 42 K HA 0.322 4.642 4.320 0.000 0.000 0.229 42 K C -0.816 175.760 176.600 -0.040 0.000 1.022 42 K CA -0.472 55.719 56.287 -0.161 0.000 1.045 42 K CB 0.232 32.676 32.500 -0.094 0.000 1.227 42 K HN 0.925 nan 8.250 nan 0.000 0.516 43 D N 1.167 121.558 120.400 -0.015 0.000 3.639 43 D HA -0.260 4.380 4.640 0.000 0.000 0.162 43 D C 0.230 176.641 176.300 0.186 0.000 1.054 43 D CA 1.808 55.855 54.000 0.078 0.000 1.085 43 D CB -0.411 40.412 40.800 0.038 0.000 0.547 43 D HN 0.863 nan 8.370 nan 0.000 0.595 44 D N 1.796 122.266 120.400 0.118 0.000 2.379 44 D HA 0.003 4.643 4.640 0.000 0.000 0.243 44 D C 1.151 177.523 176.300 0.120 0.000 1.088 44 D CA 0.561 54.630 54.000 0.115 0.000 0.925 44 D CB -0.464 40.365 40.800 0.048 0.000 0.888 44 D HN 0.635 nan 8.370 nan 0.000 0.529 45 I N -5.942 114.723 120.570 0.158 0.000 3.279 45 I HA 0.687 4.857 4.170 0.000 0.000 0.315 45 I C -1.727 174.581 176.117 0.318 0.000 1.187 45 I CA -1.255 60.134 61.300 0.148 0.000 0.953 45 I CB 1.793 39.833 38.000 0.066 0.000 1.279 45 I HN -0.310 nan 8.210 nan 0.000 0.465 46 W N 2.651 123.927 121.300 -0.041 0.000 2.736 46 W HA 0.742 5.402 4.660 0.000 0.000 0.335 46 W C -1.181 175.274 176.519 -0.106 0.000 1.059 46 W CA -0.998 56.307 57.345 -0.067 0.000 1.226 46 W CB 1.676 31.140 29.460 0.007 0.000 1.416 46 W HN 0.326 nan 8.180 nan 0.000 0.505 47 L N 4.160 125.419 121.223 0.060 0.000 2.329 47 L HA 0.538 4.878 4.340 0.000 0.000 0.279 47 L C -0.338 176.466 176.870 -0.111 0.000 1.014 47 L CA -1.007 53.810 54.840 -0.039 0.000 0.814 47 L CB 1.285 43.318 42.059 -0.042 0.000 1.257 47 L HN 0.096 nan 8.230 nan 0.000 0.424 48 L N 3.770 124.843 121.223 -0.249 0.000 2.282 48 L HA 0.456 4.796 4.340 0.000 0.000 0.288 48 L C -0.441 176.185 176.870 -0.407 0.000 1.033 48 L CA -0.479 54.027 54.840 -0.557 0.000 0.807 48 L CB 1.145 42.431 42.059 -1.288 0.000 1.209 48 L HN 0.598 nan 8.230 nan 0.000 0.423 49 N N 2.522 121.147 118.700 -0.125 0.000 2.372 49 N HA 0.553 5.293 4.740 0.000 0.000 0.291 49 N C -0.354 175.372 175.510 0.360 0.000 1.024 49 N CA -0.309 52.833 53.050 0.153 0.000 0.873 49 N CB 2.650 41.185 38.487 0.081 0.000 1.206 49 N HN 0.744 nan 8.380 nan 0.000 0.486 50 G N 1.516 110.601 108.800 0.474 0.000 2.683 50 G HA2 0.295 4.255 3.960 0.000 0.000 0.299 50 G HA3 0.295 4.255 3.960 0.000 0.000 0.299 50 G C -0.183 174.827 174.900 0.183 0.000 1.432 50 G CA -0.485 44.828 45.100 0.356 0.000 0.978 50 G HN 0.281 nan 8.290 nan 0.000 0.513 51 M N 3.065 122.769 119.600 0.174 0.000 2.246 51 M HA 0.190 4.670 4.480 0.000 0.000 0.350 51 M C 0.488 176.849 176.300 0.103 0.000 1.406 51 M CA -0.595 54.787 55.300 0.137 0.000 1.089 51 M CB 0.605 33.320 32.600 0.192 0.000 1.782 51 M HN 0.416 nan 8.290 nan 0.000 0.457 52 I N 4.909 125.525 120.570 0.076 0.000 3.578 52 I HA 0.307 4.477 4.170 0.000 0.000 0.238 52 I C 0.685 176.837 176.117 0.058 0.000 1.080 52 I CA 0.811 62.144 61.300 0.053 0.000 1.538 52 I CB -0.354 37.676 38.000 0.050 0.000 1.477 52 I HN 0.676 nan 8.210 nan 0.000 0.464 53 I N -1.209 119.397 120.570 0.061 0.000 2.908 53 I HA 0.445 4.616 4.170 0.000 0.000 0.300 53 I C -3.099 173.049 176.117 0.051 0.000 1.385 53 I CA -1.855 59.477 61.300 0.053 0.000 1.004 53 I CB 2.491 40.523 38.000 0.053 0.000 1.309 53 I HN -0.151 nan 8.210 nan 0.000 0.449 54 P HA 0.386 nan 4.420 nan 0.000 0.280 54 P C -1.270 176.063 177.300 0.056 0.000 1.244 54 P CA -0.163 62.955 63.100 0.030 0.000 0.784 54 P CB 1.846 33.553 31.700 0.012 0.000 0.913 55 L N 2.139 123.424 121.223 0.103 0.000 2.455 55 L HA 0.461 4.801 4.340 0.000 0.000 0.264 55 L C -0.195 176.748 176.870 0.122 0.000 0.968 55 L CA -0.614 54.279 54.840 0.089 0.000 0.827 55 L CB 2.291 44.396 42.059 0.078 0.000 1.317 55 L HN 0.306 nan 8.230 nan 0.000 0.407 56 S N 5.017 120.709 115.700 -0.014 0.000 2.537 56 S HA 0.273 4.743 4.470 0.000 0.000 0.286 56 S C -1.518 173.050 174.600 -0.053 0.000 1.299 56 S CA -0.529 57.666 58.200 -0.010 0.000 1.067 56 S CB 0.589 63.751 63.200 -0.063 0.000 0.864 56 S HN 0.662 nan 8.310 nan 0.000 0.494 57 P HA -0.010 nan 4.420 nan 0.000 0.230 57 P C 0.608 178.030 177.300 0.204 0.000 1.158 57 P CA 0.770 63.973 63.100 0.171 0.000 0.769 57 P CB -0.250 31.607 31.700 0.262 0.000 0.807 58 V N -2.848 117.111 119.914 0.076 0.000 2.804 58 V HA 0.170 4.290 4.120 0.000 0.000 0.360 58 V C 1.695 177.759 176.094 -0.050 0.000 1.282 58 V CA -0.502 61.850 62.300 0.087 0.000 1.274 58 V CB -1.374 30.488 31.823 0.064 0.000 1.415 58 V HN 0.130 nan 8.190 nan 0.000 0.610 59 C N -1.023 118.115 119.300 -0.270 0.000 2.430 59 C HA 0.543 5.003 4.460 0.000 0.000 0.288 59 C C 1.469 176.277 174.990 -0.302 0.000 1.448 59 C CA 0.054 58.841 59.018 -0.386 0.000 1.784 59 C CB -1.948 25.378 27.740 -0.690 0.000 1.776 59 C HN 1.862 nan 8.230 nan 0.000 0.547 60 G N -0.007 108.697 108.800 -0.160 0.000 2.629 60 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 60 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 60 G C -0.156 174.773 174.900 0.048 0.000 1.232 60 G CA 0.032 45.112 45.100 -0.034 0.000 0.803 60 G HN 0.232 nan 8.290 nan 0.000 0.638 61 D N 0.014 120.468 120.400 0.092 0.000 2.106 61 D HA -0.185 4.455 4.640 0.000 0.000 0.191 61 D C 2.587 178.915 176.300 0.047 0.000 0.997 61 D CA 1.968 56.031 54.000 0.106 0.000 0.834 61 D CB -0.117 40.714 40.800 0.051 0.000 0.956 61 D HN 0.470 nan 8.370 nan 0.000 0.448 62 S N 0.110 115.795 115.700 -0.026 0.000 2.365 62 S HA -0.158 4.312 4.470 0.000 0.000 0.225 62 S C 2.191 176.708 174.600 -0.139 0.000 1.039 62 S CA 0.890 59.051 58.200 -0.065 0.000 1.033 62 S CB -0.240 62.913 63.200 -0.078 0.000 0.887 62 S HN 0.196 nan 8.310 nan 0.000 0.447 63 I N -0.783 119.619 120.570 -0.280 0.000 2.233 63 I HA -0.126 4.044 4.170 0.000 0.000 0.243 63 I C 2.181 178.161 176.117 -0.228 0.000 1.093 63 I CA 1.107 62.122 61.300 -0.475 0.000 1.380 63 I CB -0.424 37.108 38.000 -0.781 0.000 1.067 63 I HN 0.420 nan 8.210 nan 0.000 0.413 64 W N 1.087 122.283 121.300 -0.174 0.000 2.335 64 W HA -0.204 4.456 4.660 0.000 0.000 0.311 64 W C 2.874 179.342 176.519 -0.085 0.000 1.213 64 W CA 0.820 58.089 57.345 -0.126 0.000 1.274 64 W CB -0.249 29.136 29.460 -0.124 0.000 1.148 64 W HN 0.026 nan 8.180 nan 0.000 0.498 65 R N 0.927 121.531 120.500 0.173 0.000 2.096 65 R HA -0.240 4.100 4.340 0.000 0.000 0.235 65 R C 2.163 178.501 176.300 0.064 0.000 1.127 65 R CA 1.996 58.148 56.100 0.088 0.000 0.968 65 R CB -0.625 29.706 30.300 0.051 0.000 0.861 65 R HN 0.289 nan 8.270 nan 0.000 0.440 66 Q N 0.390 120.213 119.800 0.038 0.000 2.084 66 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 66 Q C 2.139 178.178 176.000 0.066 0.000 0.978 66 Q CA 1.736 57.564 55.803 0.042 0.000 0.844 66 Q CB -0.044 28.712 28.738 0.030 0.000 0.898 66 Q HN 0.458 nan 8.270 nan 0.000 0.426 67 I N 0.133 120.750 120.570 0.080 0.000 2.252 67 I HA -0.278 3.892 4.170 0.000 0.000 0.245 67 I C 2.309 178.490 176.117 0.106 0.000 1.102 67 I CA 0.726 62.090 61.300 0.107 0.000 1.385 67 I CB -0.204 37.885 38.000 0.148 0.000 1.064 67 I HN 0.345 nan 8.210 nan 0.000 0.414 68 M N -0.097 119.568 119.600 0.109 0.000 2.229 68 M HA -0.110 4.370 4.480 0.000 0.000 0.264 68 M C 2.406 178.739 176.300 0.056 0.000 1.063 68 M CA 1.367 56.714 55.300 0.078 0.000 1.114 68 M CB -0.789 31.848 32.600 0.061 0.000 1.387 68 M HN 0.110 nan 8.290 nan 0.000 0.420 69 V N 0.346 120.292 119.914 0.053 0.000 2.379 69 V HA -0.227 3.893 4.120 0.000 0.000 0.245 69 V C 2.347 178.466 176.094 0.041 0.000 1.044 69 V CA 1.306 63.631 62.300 0.041 0.000 1.036 69 V CB -0.430 31.415 31.823 0.038 0.000 0.664 69 V HN 0.352 nan 8.190 nan 0.000 0.453 70 I N 0.438 121.037 120.570 0.049 0.000 2.286 70 I HA -0.236 3.934 4.170 0.000 0.000 0.248 70 I C 2.354 178.497 176.117 0.043 0.000 1.115 70 I CA 1.267 62.593 61.300 0.044 0.000 1.392 70 I CB -0.505 37.525 38.000 0.050 0.000 1.065 70 I HN 0.351 nan 8.210 nan 0.000 0.418 71 N N 1.220 119.952 118.700 0.053 0.000 2.205 71 N HA -0.131 4.609 4.740 0.000 0.000 0.186 71 N C 1.869 177.405 175.510 0.044 0.000 1.015 71 N CA 1.498 54.581 53.050 0.054 0.000 0.862 71 N CB -0.487 38.037 38.487 0.062 0.000 0.986 71 N HN 0.445 nan 8.380 nan 0.000 0.429 72 G N 0.685 109.508 108.800 0.038 0.000 2.421 72 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 72 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 72 G C 1.522 176.439 174.900 0.028 0.000 1.171 72 G CA 0.613 45.732 45.100 0.032 0.000 0.775 72 G HN 0.368 nan 8.290 nan 0.000 0.543 73 E N 0.007 120.223 120.200 0.026 0.000 2.072 73 E HA -0.005 4.345 4.350 0.000 0.000 0.191 73 E C 2.596 179.207 176.600 0.018 0.000 0.985 73 E CA 0.507 56.918 56.400 0.019 0.000 0.801 73 E CB -0.172 29.537 29.700 0.016 0.000 0.750 73 E HN 0.377 nan 8.360 nan 0.000 0.452 74 L N 0.472 121.707 121.223 0.020 0.000 2.017 74 L HA -0.184 4.156 4.340 0.000 0.000 0.208 74 L C 2.576 179.464 176.870 0.030 0.000 1.073 74 L CA 1.131 55.981 54.840 0.016 0.000 0.745 74 L CB -0.514 41.559 42.059 0.022 0.000 0.894 74 L HN 0.165 nan 8.230 nan 0.000 0.432 75 A N -0.030 122.816 122.820 0.043 0.000 1.933 75 A HA -0.131 4.189 4.320 0.000 0.000 0.218 75 A C 2.527 180.138 177.584 0.046 0.000 1.175 75 A CA 1.552 53.621 52.037 0.054 0.000 0.628 75 A CB -0.659 18.373 19.000 0.053 0.000 0.814 75 A HN 0.406 nan 8.150 nan 0.000 0.444 76 A N 0.195 123.035 122.820 0.035 0.000 1.978 76 A HA -0.168 4.152 4.320 0.000 0.000 0.220 76 A C 1.654 179.256 177.584 0.031 0.000 1.170 76 A CA 1.617 53.672 52.037 0.030 0.000 0.636 76 A CB -0.421 18.593 19.000 0.024 0.000 0.810 76 A HN 0.574 nan 8.150 nan 0.000 0.448 77 N N -0.476 118.240 118.700 0.026 0.000 2.230 77 N HA -0.003 4.737 4.740 0.000 0.000 0.202 77 N C -0.050 175.477 175.510 0.029 0.000 1.119 77 N CA 0.259 53.323 53.050 0.023 0.000 0.851 77 N CB -0.236 38.255 38.487 0.007 0.000 0.990 77 N HN 0.648 nan 8.380 nan 0.000 0.497 78 N N 1.499 120.228 118.700 0.049 0.000 2.716 78 N HA -0.193 4.547 4.740 0.000 0.000 0.250 78 N C -0.121 175.400 175.510 0.019 0.000 1.033 78 N CA 0.265 53.367 53.050 0.088 0.000 0.727 78 N CB -0.334 38.228 38.487 0.125 0.000 0.950 78 N HN 0.429 nan 8.380 nan 0.000 0.541 79 E N -0.523 119.649 120.200 -0.045 0.000 2.447 79 E HA 0.206 4.556 4.350 0.000 0.000 0.195 79 E C 1.180 177.669 176.600 -0.185 0.000 1.028 79 E CA 0.496 56.783 56.400 -0.187 0.000 0.876 79 E CB 0.561 30.198 29.700 -0.104 0.000 0.885 79 E HN 0.635 nan 8.360 nan 0.000 0.500 80 G N -0.007 108.825 108.800 0.054 0.000 2.346 80 G HA2 -0.024 3.936 3.960 0.000 0.000 0.294 80 G HA3 -0.024 3.936 3.960 0.000 0.000 0.294 80 G C -0.983 174.016 174.900 0.165 0.000 1.294 80 G CA -0.872 44.364 45.100 0.226 0.000 0.962 80 G HN -0.052 nan 8.290 nan 0.000 0.508 81 T N 0.663 115.327 114.554 0.182 0.000 2.881 81 T HA 0.616 4.966 4.350 0.000 0.000 0.290 81 T C -0.052 174.727 174.700 0.131 0.000 1.000 81 T CA -0.458 61.723 62.100 0.135 0.000 0.978 81 T CB 1.490 70.435 68.868 0.129 0.000 0.997 81 T HN 0.558 nan 8.240 nan 0.000 0.443 82 L N 2.973 124.264 121.223 0.114 0.000 2.281 82 L HA 0.702 5.042 4.340 0.000 0.000 0.285 82 L C 0.291 177.252 176.870 0.151 0.000 1.074 82 L CA -0.450 54.466 54.840 0.126 0.000 0.817 82 L CB 0.709 42.839 42.059 0.118 0.000 1.168 82 L HN 0.749 nan 8.230 nan 0.000 0.434 83 A N 3.729 126.648 122.820 0.166 0.000 2.413 83 A HA 0.584 4.904 4.320 0.000 0.000 0.307 83 A C -1.813 175.919 177.584 0.247 0.000 1.087 83 A CA -0.453 51.694 52.037 0.183 0.000 0.750 83 A CB 1.344 20.423 19.000 0.132 0.000 1.296 83 A HN 0.547 nan 8.150 nan 0.000 0.423 84 Y N 1.425 121.803 120.300 0.129 0.000 2.328 84 Y HA 0.594 5.144 4.550 0.000 0.000 0.337 84 Y C -0.826 175.136 175.900 0.103 0.000 1.008 84 Y CA -0.879 57.315 58.100 0.156 0.000 1.129 84 Y CB 1.094 39.706 38.460 0.254 0.000 1.185 84 Y HN 0.459 nan 8.280 nan 0.000 0.476 85 I N 6.474 126.836 120.570 -0.347 0.000 2.306 85 I HA 0.128 4.298 4.170 0.000 0.000 0.288 85 I C 0.935 176.796 176.117 -0.426 0.000 1.036 85 I CA -0.184 60.968 61.300 -0.246 0.000 1.221 85 I CB 0.727 38.626 38.000 -0.168 0.000 1.385 85 I HN 0.724 nan 8.210 nan 0.000 0.472 86 D N 5.274 125.582 120.400 -0.153 0.000 2.286 86 D HA -0.291 4.349 4.640 0.000 0.000 0.197 86 D C 2.098 178.380 176.300 -0.029 0.000 1.015 86 D CA 2.477 56.478 54.000 0.001 0.000 0.871 86 D CB 0.264 41.121 40.800 0.096 0.000 1.044 86 D HN 0.594 nan 8.370 nan 0.000 0.459 87 A N 0.172 122.979 122.820 -0.022 0.000 1.883 87 A HA -0.048 4.272 4.320 0.000 0.000 0.217 87 A C 2.283 179.840 177.584 -0.045 0.000 1.186 87 A CA 2.799 54.828 52.037 -0.013 0.000 0.624 87 A CB -1.127 17.865 19.000 -0.012 0.000 0.822 87 A HN 0.375 nan 8.150 nan 0.000 0.444 88 A N -1.115 121.649 122.820 -0.092 0.000 2.216 88 A HA 0.113 4.433 4.320 0.000 0.000 0.214 88 A C 0.745 178.249 177.584 -0.134 0.000 1.160 88 A CA 1.002 52.977 52.037 -0.102 0.000 0.725 88 A CB -0.614 18.320 19.000 -0.110 0.000 0.784 88 A HN 0.629 nan 8.150 nan 0.000 0.472 89 E N -0.293 119.787 120.200 -0.201 0.000 2.228 89 E HA -0.158 4.192 4.350 0.000 0.000 0.213 89 E C -0.691 175.776 176.600 -0.221 0.000 1.282 89 E CA 0.777 57.068 56.400 -0.182 0.000 0.707 89 E CB -1.843 27.892 29.700 0.060 0.000 1.150 89 E HN 0.508 nan 8.360 nan 0.000 0.362 90 T N 0.649 114.944 114.554 -0.432 0.000 2.841 90 T HA 0.510 4.860 4.350 0.000 0.000 0.283 90 T C -0.602 174.008 174.700 -0.149 0.000 1.000 90 T CA -0.738 61.245 62.100 -0.195 0.000 0.977 90 T CB 1.499 70.291 68.868 -0.127 0.000 0.979 90 T HN 0.149 nan 8.240 nan 0.000 0.446 91 L N 4.505 125.763 121.223 0.058 0.000 2.264 91 L HA 0.628 4.968 4.340 0.000 0.000 0.289 91 L C -1.262 175.668 176.870 0.100 0.000 1.044 91 L CA -0.206 54.729 54.840 0.159 0.000 0.807 91 L CB 0.085 42.260 42.059 0.193 0.000 1.192 91 L HN 0.561 nan 8.230 nan 0.000 0.425 92 L N 4.885 126.172 121.223 0.106 0.000 2.333 92 L HA 0.542 4.882 4.340 0.000 0.000 0.269 92 L C -0.974 175.973 176.870 0.127 0.000 1.010 92 L CA -1.086 53.818 54.840 0.106 0.000 0.818 92 L CB 2.072 44.190 42.059 0.097 0.000 1.306 92 L HN 0.479 nan 8.230 nan 0.000 0.430 93 L N 2.836 124.144 121.223 0.141 0.000 2.296 93 L HA 0.617 4.957 4.340 0.000 0.000 0.286 93 L C -0.871 176.200 176.870 0.335 0.000 1.023 93 L CA 0.168 55.099 54.840 0.151 0.000 0.812 93 L CB 1.121 43.157 42.059 -0.038 0.000 1.223 93 L HN 0.342 nan 8.230 nan 0.000 0.421 94 I N 4.632 125.395 120.570 0.322 0.000 2.533 94 I HA 0.378 4.548 4.170 0.000 0.000 0.290 94 I C -1.417 174.925 176.117 0.375 0.000 1.056 94 I CA -0.726 60.766 61.300 0.320 0.000 1.057 94 I CB 1.876 39.981 38.000 0.176 0.000 1.240 94 I HN 0.668 nan 8.210 nan 0.000 0.423 95 H N 4.937 124.132 119.070 0.209 0.000 2.877 95 H HA 0.741 5.297 4.556 0.000 0.000 0.347 95 H C -1.208 174.141 175.328 0.036 0.000 1.042 95 H CA -0.403 55.739 56.048 0.157 0.000 1.276 95 H CB 1.715 31.661 29.762 0.306 0.000 1.681 95 H HN 0.710 nan 8.280 nan 0.000 0.521 96 A N 5.379 127.939 122.820 -0.434 0.000 2.310 96 A HA 0.552 4.872 4.320 0.000 0.000 0.299 96 A C -0.457 176.836 177.584 -0.485 0.000 1.147 96 A CA -0.639 51.200 52.037 -0.329 0.000 0.818 96 A CB 0.276 19.192 19.000 -0.140 0.000 1.096 96 A HN 0.712 nan 8.150 nan 0.000 0.495 97 I N 2.696 123.150 120.570 -0.194 0.000 2.359 97 I HA 0.176 4.346 4.170 0.000 0.000 0.284 97 I C 1.281 177.377 176.117 -0.035 0.000 1.018 97 I CA -0.209 61.032 61.300 -0.099 0.000 1.173 97 I CB 1.833 39.821 38.000 -0.020 0.000 1.326 97 I HN 0.906 nan 8.210 nan 0.000 0.462 98 T N -0.254 114.292 114.554 -0.012 0.000 3.054 98 T HA 0.003 4.353 4.350 0.000 0.000 0.259 98 T C 0.517 175.210 174.700 -0.012 0.000 1.092 98 T CA 0.216 62.312 62.100 -0.006 0.000 1.121 98 T CB -0.020 68.850 68.868 0.003 0.000 0.912 98 T HN 0.411 nan 8.240 nan 0.000 0.489 99 D N 0.807 121.220 120.400 0.022 0.000 2.454 99 D HA 0.332 4.972 4.640 0.000 0.000 0.225 99 D C 0.283 176.575 176.300 -0.014 0.000 1.081 99 D CA -0.684 53.310 54.000 -0.009 0.000 0.864 99 D CB 0.541 41.296 40.800 -0.074 0.000 1.040 99 D HN 0.235 nan 8.370 nan 0.000 0.517 100 L N 3.010 124.157 121.223 -0.127 0.000 2.769 100 L HA 0.129 4.469 4.340 0.000 0.000 0.240 100 L C 1.896 178.664 176.870 -0.169 0.000 1.163 100 L CA 0.068 54.756 54.840 -0.253 0.000 0.962 100 L CB 0.161 41.963 42.059 -0.428 0.000 1.258 100 L HN 0.423 nan 8.230 nan 0.000 0.513 101 T N -3.986 110.512 114.554 -0.094 0.000 3.088 101 T HA -0.010 4.340 4.350 0.000 0.000 0.259 101 T C 0.704 175.384 174.700 -0.033 0.000 1.122 101 T CA 0.202 62.262 62.100 -0.066 0.000 1.095 101 T CB -0.175 68.658 68.868 -0.057 0.000 0.930 101 T HN 0.198 nan 8.240 nan 0.000 0.508 102 N N -0.193 118.504 118.700 -0.004 0.000 2.352 102 N HA 0.376 5.116 4.740 0.000 0.000 0.291 102 N C 0.662 176.216 175.510 0.074 0.000 1.040 102 N CA -0.377 52.706 53.050 0.056 0.000 0.864 102 N CB 1.903 40.454 38.487 0.106 0.000 1.440 102 N HN -0.133 nan 8.380 nan 0.000 0.483 103 T N 1.538 116.136 114.554 0.072 0.000 2.821 103 T HA -0.141 4.209 4.350 0.000 0.000 0.267 103 T C 1.282 176.041 174.700 0.098 0.000 1.046 103 T CA 1.205 63.344 62.100 0.065 0.000 1.139 103 T CB -0.499 68.412 68.868 0.072 0.000 0.871 103 T HN 0.627 nan 8.240 nan 0.000 0.454 104 Y N 1.314 121.639 120.300 0.042 0.000 2.181 104 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 104 Y C 2.531 178.474 175.900 0.071 0.000 1.146 104 Y CA 1.947 60.077 58.100 0.050 0.000 1.164 104 Y CB -0.502 37.989 38.460 0.050 0.000 0.982 104 Y HN 0.346 nan 8.280 nan 0.000 0.515 105 H N 0.008 119.105 119.070 0.045 0.000 2.321 105 H HA -0.161 4.395 4.556 0.000 0.000 0.300 105 H C 2.075 177.354 175.328 -0.082 0.000 1.087 105 H CA 2.587 58.618 56.048 -0.028 0.000 1.319 105 H CB -0.535 29.250 29.762 0.040 0.000 1.379 105 H HN 0.425 nan 8.280 nan 0.000 0.501 106 I N -0.051 120.431 120.570 -0.147 0.000 2.163 106 I HA -0.280 3.890 4.170 0.000 0.000 0.243 106 I C 2.310 178.346 176.117 -0.133 0.000 1.085 106 I CA 1.567 62.764 61.300 -0.171 0.000 1.347 106 I CB -0.348 37.589 38.000 -0.105 0.000 1.044 106 I HN 0.293 nan 8.210 nan 0.000 0.408 107 I N 0.012 120.509 120.570 -0.120 0.000 2.286 107 I HA -0.299 3.871 4.170 0.000 0.000 0.248 107 I C 2.789 178.802 176.117 -0.174 0.000 1.115 107 I CA 1.366 62.600 61.300 -0.110 0.000 1.392 107 I CB -0.336 37.602 38.000 -0.103 0.000 1.065 107 I HN 0.234 nan 8.210 nan 0.000 0.418 108 S N 0.121 115.638 115.700 -0.306 0.000 2.368 108 S HA -0.199 4.271 4.470 0.000 0.000 0.225 108 S C 2.069 176.568 174.600 -0.168 0.000 1.030 108 S CA 1.249 59.276 58.200 -0.288 0.000 0.999 108 S CB -0.081 62.890 63.200 -0.382 0.000 0.844 108 S HN 0.374 nan 8.310 nan 0.000 0.459 109 Q N 0.333 120.009 119.800 -0.206 0.000 2.084 109 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 109 Q C 2.262 178.284 176.000 0.036 0.000 0.978 109 Q CA 1.205 56.954 55.803 -0.089 0.000 0.844 109 Q CB -0.707 27.949 28.738 -0.136 0.000 0.898 109 Q HN 0.540 nan 8.270 nan 0.000 0.426 110 L N 1.837 123.069 121.223 0.014 0.000 2.046 110 L HA -0.198 4.142 4.340 0.000 0.000 0.208 110 L C 2.292 179.225 176.870 0.103 0.000 1.077 110 L CA 2.255 57.141 54.840 0.075 0.000 0.747 110 L CB -0.635 41.450 42.059 0.044 0.000 0.896 110 L HN 0.324 nan 8.230 nan 0.000 0.432 111 E N -1.771 118.447 120.200 0.031 0.000 2.106 111 E HA -0.159 4.191 4.350 0.000 0.000 0.192 111 E C 1.940 178.559 176.600 0.032 0.000 0.984 111 E CA 1.350 57.764 56.400 0.023 0.000 0.806 111 E CB -0.477 29.213 29.700 -0.017 0.000 0.750 111 E HN 0.442 nan 8.360 nan 0.000 0.458 112 S N 0.261 115.979 115.700 0.030 0.000 2.383 112 S HA -0.070 4.400 4.470 0.000 0.000 0.227 112 S C 1.387 176.009 174.600 0.037 0.000 1.026 112 S CA 0.913 59.121 58.200 0.015 0.000 0.981 112 S CB -0.422 62.776 63.200 -0.004 0.000 0.818 112 S HN 0.364 nan 8.310 nan 0.000 0.472 113 F N 2.828 122.752 119.950 -0.044 0.000 2.102 113 F HA -0.172 4.355 4.527 0.000 0.000 0.298 113 F C 2.290 178.082 175.800 -0.013 0.000 1.105 113 F CA 1.570 59.554 58.000 -0.025 0.000 1.239 113 F CB -0.496 38.523 39.000 0.031 0.000 0.991 113 F HN 0.104 nan 8.300 nan 0.000 0.474 114 V N -1.075 118.913 119.914 0.123 0.000 2.515 114 V HA -0.222 3.898 4.120 0.000 0.000 0.250 114 V C 2.021 178.074 176.094 -0.068 0.000 1.058 114 V CA 2.156 64.468 62.300 0.020 0.000 1.064 114 V CB -1.043 30.821 31.823 0.068 0.000 0.675 114 V HN 0.354 nan 8.190 nan 0.000 0.461 115 N N 0.600 119.267 118.700 -0.055 0.000 2.216 115 N HA -0.152 4.588 4.740 0.000 0.000 0.183 115 N C 1.940 177.389 175.510 -0.101 0.000 1.017 115 N CA 1.842 54.854 53.050 -0.064 0.000 0.861 115 N CB -0.320 38.142 38.487 -0.042 0.000 0.986 115 N HN 0.649 nan 8.380 nan 0.000 0.428 116 Q N 1.421 121.131 119.800 -0.150 0.000 2.079 116 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 116 Q C 1.952 177.822 176.000 -0.216 0.000 0.974 116 Q CA 1.396 57.090 55.803 -0.183 0.000 0.840 116 Q CB -0.202 28.392 28.738 -0.239 0.000 0.898 116 Q HN 0.350 nan 8.270 nan 0.000 0.430 117 Q N -0.122 119.495 119.800 -0.304 0.000 2.061 117 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 117 Q C 1.986 177.906 176.000 -0.133 0.000 0.984 117 Q CA 1.874 57.523 55.803 -0.257 0.000 0.846 117 Q CB -0.128 28.455 28.738 -0.258 0.000 0.902 117 Q HN 0.577 nan 8.270 nan 0.000 0.421 118 E N -0.419 119.716 120.200 -0.109 0.000 2.058 118 E HA -0.220 4.130 4.350 0.000 0.000 0.194 118 E C 1.809 178.369 176.600 -0.066 0.000 0.997 118 E CA 1.053 57.409 56.400 -0.074 0.000 0.801 118 E CB -0.103 29.559 29.700 -0.064 0.000 0.746 118 E HN 0.384 nan 8.360 nan 0.000 0.450 119 A N 0.884 123.662 122.820 -0.071 0.000 1.902 119 A HA -0.143 4.177 4.320 0.000 0.000 0.217 119 A C 2.202 179.754 177.584 -0.052 0.000 1.181 119 A CA 1.202 53.204 52.037 -0.058 0.000 0.623 119 A CB -0.620 18.346 19.000 -0.057 0.000 0.818 119 A HN 0.308 nan 8.150 nan 0.000 0.443 120 L N -0.913 120.273 121.223 -0.061 0.000 2.056 120 L HA -0.169 4.171 4.340 0.000 0.000 0.207 120 L C 2.565 179.416 176.870 -0.031 0.000 1.078 120 L CA 1.619 56.435 54.840 -0.041 0.000 0.749 120 L CB -0.424 41.605 42.059 -0.049 0.000 0.901 120 L HN 0.316 nan 8.230 nan 0.000 0.433 121 K N -0.144 120.233 120.400 -0.038 0.000 2.103 121 K HA -0.157 4.163 4.320 0.000 0.000 0.207 121 K C 1.938 178.512 176.600 -0.043 0.000 1.048 121 K CA 1.204 57.474 56.287 -0.029 0.000 0.930 121 K CB -0.142 32.343 32.500 -0.025 0.000 0.716 121 K HN 0.279 nan 8.250 nan 0.000 0.444 122 N N 0.757 119.428 118.700 -0.049 0.000 2.270 122 N HA -0.070 4.670 4.740 0.000 0.000 0.181 122 N C 1.722 177.187 175.510 -0.075 0.000 1.016 122 N CA 0.987 54.002 53.050 -0.058 0.000 0.870 122 N CB 0.074 38.531 38.487 -0.051 0.000 0.979 122 N HN 0.203 nan 8.380 nan 0.000 0.431 123 I N 0.390 120.922 120.570 -0.063 0.000 2.406 123 I HA -0.120 4.050 4.170 0.000 0.000 0.249 123 I C 1.500 177.547 176.117 -0.117 0.000 1.122 123 I CA 0.789 62.048 61.300 -0.068 0.000 1.431 123 I CB 0.078 38.064 38.000 -0.023 0.000 1.087 123 I HN 0.001 nan 8.210 nan 0.000 0.424 124 L N -0.242 120.934 121.223 -0.078 0.000 2.616 124 L HA 0.078 4.418 4.340 0.000 0.000 0.229 124 L C 2.203 178.993 176.870 -0.133 0.000 1.110 124 L CA -0.031 54.769 54.840 -0.068 0.000 0.884 124 L CB -0.206 41.907 42.059 0.090 0.000 1.115 124 L HN 0.134 nan 8.230 nan 0.000 0.481 125 Q N 2.048 121.771 119.800 -0.128 0.000 2.152 125 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 125 Q C 1.908 177.821 176.000 -0.145 0.000 0.985 125 Q CA 2.310 58.054 55.803 -0.098 0.000 0.863 125 Q CB -0.107 28.584 28.738 -0.078 0.000 0.904 125 Q HN 0.689 nan 8.270 nan 0.000 0.422 126 E N -1.678 118.349 120.200 -0.289 0.000 2.333 126 E HA -0.215 4.135 4.350 0.000 0.000 0.198 126 E C 1.065 177.534 176.600 -0.217 0.000 1.007 126 E CA 1.294 57.513 56.400 -0.303 0.000 0.845 126 E CB -0.473 28.970 29.700 -0.428 0.000 0.766 126 E HN 0.665 nan 8.360 nan 0.000 0.507 127 Y N 0.896 121.170 120.300 -0.044 0.000 2.462 127 Y HA 0.372 4.922 4.550 0.000 0.000 0.261 127 Y C 1.308 177.171 175.900 -0.061 0.000 1.146 127 Y CA -0.605 57.456 58.100 -0.065 0.000 1.283 127 Y CB 0.409 38.814 38.460 -0.092 0.000 1.090 127 Y HN 0.040 nan 8.280 nan 0.000 0.526 128 A N 1.884 124.746 122.820 0.069 0.000 2.561 128 A HA -0.047 4.273 4.320 0.000 0.000 0.234 128 A C 0.320 177.923 177.584 0.031 0.000 1.055 128 A CA -0.145 51.916 52.037 0.041 0.000 0.756 128 A CB 0.063 19.073 19.000 0.017 0.000 0.986 128 A HN 0.367 nan 8.150 nan 0.000 0.505 129 K N 2.718 123.134 120.400 0.025 0.000 2.363 129 K HA 0.275 4.595 4.320 0.000 0.000 0.289 129 K C 0.348 176.956 176.600 0.013 0.000 1.063 129 K CA -0.255 56.042 56.287 0.017 0.000 0.967 129 K CB 0.345 32.857 32.500 0.021 0.000 0.987 129 K HN 0.635 nan 8.250 nan 0.000 0.473 130 V N 0.000 119.920 119.914 0.010 0.000 2.409 130 V HA 0.000 4.120 4.120 0.000 0.000 0.244 130 V CA 0.000 62.304 62.300 0.007 0.000 1.235 130 V CB 0.000 31.826 31.823 0.005 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556