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 3e0o_1_A DATA FIRST_RESID 0 DATA SEQUENCE MMAYNKEEKI KSLNRMQYEV TQNNGTEPPF QNEYWDHKEE GLYVDIVSGK DATA SEQUENCE PLFTSKDKFD SQCGWPSFTK PIEEEVEEKL DTSHGMIRTE VRSRTADSHL DATA SEQUENCE GHVFNDGPGP NGLRYCINSA ALRFVPKHKL KEEGYESYLH LF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.221 176.300 -0.132 0.000 1.140 0 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 0 M CB 0.000 32.567 32.600 -0.056 0.000 1.302 1 M N 3.492 122.973 119.600 -0.198 0.000 2.252 1 M HA 0.316 4.796 4.480 0.000 0.000 0.348 1 M C 1.104 177.123 176.300 -0.468 0.000 1.334 1 M CA 1.021 56.071 55.300 -0.418 0.000 1.071 1 M CB 1.134 33.378 32.600 -0.594 0.000 1.763 1 M HN 0.813 nan 8.290 nan 0.000 0.452 2 A N 5.475 128.021 122.820 -0.457 0.000 1.884 2 A HA -0.238 4.082 4.320 0.000 0.000 0.219 2 A C 1.676 179.143 177.584 -0.195 0.000 1.197 2 A CA 2.611 54.491 52.037 -0.260 0.000 0.637 2 A CB -1.396 17.514 19.000 -0.150 0.000 0.827 2 A HN 0.970 nan 8.150 nan 0.000 0.450 3 Y N -0.279 120.029 120.300 0.013 0.000 2.165 3 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 3 Y C 2.178 178.088 175.900 0.016 0.000 1.155 3 Y CA 1.019 59.127 58.100 0.014 0.000 1.164 3 Y CB -1.048 37.419 38.460 0.010 0.000 0.978 3 Y HN 0.223 nan 8.280 nan 0.000 0.513 4 N N 0.918 119.677 118.700 0.098 0.000 2.106 4 N HA -0.163 4.577 4.740 0.000 0.000 0.188 4 N C 1.821 177.351 175.510 0.034 0.000 1.029 4 N CA 1.613 54.721 53.050 0.095 0.000 0.848 4 N CB -0.367 38.153 38.487 0.055 0.000 1.007 4 N HN 0.314 nan 8.380 nan 0.000 0.423 5 K N 1.926 122.311 120.400 -0.025 0.000 2.034 5 K HA -0.229 4.091 4.320 0.000 0.000 0.214 5 K C 1.851 178.468 176.600 0.030 0.000 1.051 5 K CA 1.736 58.017 56.287 -0.009 0.000 0.931 5 K CB -0.580 31.896 32.500 -0.040 0.000 0.715 5 K HN 0.029 nan 8.250 nan 0.000 0.446 6 E N 0.417 120.641 120.200 0.040 0.000 2.110 6 E HA -0.203 4.147 4.350 0.000 0.000 0.193 6 E C 1.900 178.542 176.600 0.070 0.000 0.988 6 E CA 1.731 58.169 56.400 0.064 0.000 0.804 6 E CB -0.384 29.358 29.700 0.070 0.000 0.745 6 E HN 0.491 nan 8.360 nan 0.000 0.458 7 E N 0.600 120.844 120.200 0.073 0.000 2.077 7 E HA -0.184 4.166 4.350 0.000 0.000 0.193 7 E C 1.709 178.347 176.600 0.062 0.000 0.989 7 E CA 1.521 57.961 56.400 0.066 0.000 0.800 7 E CB -0.112 29.631 29.700 0.071 0.000 0.746 7 E HN 0.047 nan 8.360 nan 0.000 0.452 8 K N 0.241 120.678 120.400 0.061 0.000 2.057 8 K HA -0.069 4.251 4.320 0.000 0.000 0.207 8 K C 2.362 179.010 176.600 0.080 0.000 1.049 8 K CA 1.277 57.601 56.287 0.062 0.000 0.931 8 K CB -0.492 32.039 32.500 0.052 0.000 0.714 8 K HN 0.319 nan 8.250 nan 0.000 0.440 9 I N 1.167 121.794 120.570 0.094 0.000 2.226 9 I HA -0.282 3.888 4.170 0.000 0.000 0.245 9 I C 2.574 178.780 176.117 0.149 0.000 1.100 9 I CA 1.171 62.559 61.300 0.147 0.000 1.374 9 I CB -0.226 37.875 38.000 0.169 0.000 1.057 9 I HN 0.189 nan 8.210 nan 0.000 0.413 10 K N 0.396 120.852 120.400 0.093 0.000 2.209 10 K HA -0.208 4.112 4.320 0.000 0.000 0.204 10 K C 2.217 178.848 176.600 0.050 0.000 1.048 10 K CA 1.630 57.949 56.287 0.052 0.000 0.940 10 K CB -0.047 32.476 32.500 0.037 0.000 0.729 10 K HN 0.136 nan 8.250 nan 0.000 0.451 11 S N 0.223 115.962 115.700 0.065 0.000 2.436 11 S HA 0.078 4.548 4.470 0.000 0.000 0.228 11 S C 0.762 175.406 174.600 0.075 0.000 1.014 11 S CA -0.124 58.112 58.200 0.060 0.000 0.950 11 S CB -0.139 63.096 63.200 0.058 0.000 0.784 11 S HN 0.224 nan 8.310 nan 0.000 0.504 12 L N 2.954 124.239 121.223 0.105 0.000 2.499 12 L HA 0.107 4.447 4.340 0.000 0.000 0.281 12 L C 0.734 177.675 176.870 0.118 0.000 1.234 12 L CA -0.457 54.459 54.840 0.127 0.000 0.839 12 L CB -0.033 42.136 42.059 0.184 0.000 1.104 12 L HN 0.463 nan 8.230 nan 0.000 0.500 13 N N 1.021 119.789 118.700 0.114 0.000 2.495 13 N HA 0.190 4.930 4.740 0.000 0.000 0.294 13 N C 0.662 176.248 175.510 0.127 0.000 1.276 13 N CA -0.587 52.519 53.050 0.094 0.000 0.973 13 N CB 0.314 38.846 38.487 0.075 0.000 1.143 13 N HN 0.422 nan 8.380 nan 0.000 0.589 14 R N -1.125 119.432 120.500 0.096 0.000 2.132 14 R HA -0.222 4.118 4.340 0.000 0.000 0.233 14 R C 2.001 178.395 176.300 0.157 0.000 1.125 14 R CA 2.457 58.624 56.100 0.111 0.000 0.914 14 R CB -0.548 29.796 30.300 0.073 0.000 0.845 14 R HN 0.689 nan 8.270 nan 0.000 0.431 15 M N 1.015 120.687 119.600 0.121 0.000 2.080 15 M HA -0.202 4.278 4.480 0.000 0.000 0.260 15 M C 2.030 178.406 176.300 0.127 0.000 1.068 15 M CA 1.845 57.217 55.300 0.118 0.000 1.109 15 M CB -0.282 32.378 32.600 0.100 0.000 1.342 15 M HN 0.263 nan 8.290 nan 0.000 0.405 16 Q N -1.621 118.257 119.800 0.130 0.000 2.112 16 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 16 Q C 2.102 178.171 176.000 0.115 0.000 0.987 16 Q CA 2.318 58.194 55.803 0.122 0.000 0.858 16 Q CB -0.667 28.146 28.738 0.125 0.000 0.905 16 Q HN 0.718 nan 8.270 nan 0.000 0.420 17 Y N 1.554 121.890 120.300 0.059 0.000 2.133 17 Y HA -0.282 4.268 4.550 0.000 0.000 0.287 17 Y C 2.353 178.287 175.900 0.056 0.000 1.134 17 Y CA 1.960 60.091 58.100 0.053 0.000 1.133 17 Y CB -0.145 38.340 38.460 0.043 0.000 0.987 17 Y HN 0.077 nan 8.280 nan 0.000 0.502 18 E N 0.208 120.486 120.200 0.131 0.000 2.048 18 E HA -0.207 4.143 4.350 0.000 0.000 0.202 18 E C 2.081 178.669 176.600 -0.020 0.000 1.021 18 E CA 2.387 58.825 56.400 0.065 0.000 0.825 18 E CB -0.923 28.851 29.700 0.124 0.000 0.756 18 E HN 0.328 nan 8.360 nan 0.000 0.454 19 V N 0.512 120.447 119.914 0.035 0.000 2.216 19 V HA -0.322 3.798 4.120 0.000 0.000 0.242 19 V C 2.681 178.816 176.094 0.068 0.000 1.042 19 V CA 2.925 65.276 62.300 0.086 0.000 0.991 19 V CB -1.468 30.420 31.823 0.108 0.000 0.633 19 V HN 0.689 nan 8.190 nan 0.000 0.449 20 T N -1.896 112.662 114.554 0.008 0.000 2.699 20 T HA -0.284 4.066 4.350 0.000 0.000 0.268 20 T C 1.752 176.393 174.700 -0.099 0.000 1.036 20 T CA 1.777 63.865 62.100 -0.021 0.000 1.147 20 T CB -0.266 68.585 68.868 -0.030 0.000 0.862 20 T HN 0.424 nan 8.240 nan 0.000 0.446 21 Q N 1.017 120.644 119.800 -0.287 0.000 2.178 21 Q HA 0.226 4.566 4.340 0.000 0.000 0.195 21 Q C 1.753 177.585 176.000 -0.280 0.000 0.960 21 Q CA 0.791 56.354 55.803 -0.400 0.000 0.843 21 Q CB -0.328 27.825 28.738 -0.975 0.000 0.927 21 Q HN 0.544 nan 8.270 nan 0.000 0.487 22 N N 1.907 120.444 118.700 -0.272 0.000 2.370 22 N HA 0.010 4.750 4.740 0.000 0.000 0.198 22 N C -0.504 174.945 175.510 -0.101 0.000 1.156 22 N CA 0.019 52.995 53.050 -0.123 0.000 0.839 22 N CB 0.098 38.559 38.487 -0.045 0.000 0.989 22 N HN 0.219 nan 8.380 nan 0.000 0.468 23 N N -0.066 118.563 118.700 -0.118 0.000 2.708 23 N HA -0.145 4.595 4.740 0.000 0.000 0.249 23 N C 0.515 175.864 175.510 -0.269 0.000 1.097 23 N CA 1.061 53.932 53.050 -0.299 0.000 0.710 23 N CB -1.458 36.802 38.487 -0.378 0.000 1.032 23 N HN 0.359 nan 8.380 nan 0.000 0.551 24 G N -0.888 107.894 108.800 -0.031 0.000 2.537 24 G HA2 0.639 4.599 3.960 0.000 0.000 0.297 24 G HA3 0.639 4.599 3.960 0.000 0.000 0.297 24 G C -0.273 174.690 174.900 0.105 0.000 1.310 24 G CA -0.045 45.069 45.100 0.024 0.000 1.027 24 G HN 0.096 nan 8.290 nan 0.000 0.505 25 T N 0.351 114.951 114.554 0.077 0.000 2.861 25 T HA 0.416 4.766 4.350 0.000 0.000 0.287 25 T C -0.184 174.605 174.700 0.148 0.000 1.003 25 T CA -0.555 61.590 62.100 0.074 0.000 0.977 25 T CB 1.736 70.587 68.868 -0.028 0.000 0.996 25 T HN 0.725 nan 8.240 nan 0.000 0.448 26 E N 2.382 122.715 120.200 0.222 0.000 2.373 26 E HA 0.344 4.694 4.350 0.000 0.000 0.263 26 E C -2.720 174.101 176.600 0.367 0.000 1.073 26 E CA -2.113 54.444 56.400 0.261 0.000 0.894 26 E CB 0.128 29.978 29.700 0.250 0.000 1.008 26 E HN 0.159 nan 8.360 nan 0.000 0.420 27 P HA 0.048 nan 4.420 nan 0.000 0.265 27 P C -2.320 174.863 177.300 -0.195 0.000 1.193 27 P CA -0.736 62.393 63.100 0.049 0.000 0.765 27 P CB 0.047 31.748 31.700 0.001 0.000 0.823 28 P HA 0.001 nan 4.420 nan 0.000 0.268 28 P C -0.047 176.659 177.300 -0.989 0.000 1.204 28 P CA 0.302 62.590 63.100 -1.355 0.000 0.768 28 P CB 0.149 30.942 31.700 -1.511 0.000 0.842 29 F N -0.157 119.101 119.950 -1.153 0.000 2.705 29 F HA -0.217 4.310 4.527 0.000 0.000 0.413 29 F C 0.911 176.224 175.800 -0.811 0.000 0.588 29 F CA 1.237 58.374 58.000 -1.439 0.000 1.187 29 F CB -2.162 36.196 39.000 -1.071 0.000 1.737 29 F HN 0.399 nan 8.300 nan 0.000 0.285 30 Q N 1.280 120.870 119.800 -0.350 0.000 2.490 30 Q HA 0.295 4.635 4.340 0.000 0.000 0.397 30 Q C -0.084 175.895 176.000 -0.035 0.000 0.937 30 Q CA -0.280 55.457 55.803 -0.110 0.000 1.108 30 Q CB 0.351 29.046 28.738 -0.071 0.000 1.336 30 Q HN 0.530 nan 8.270 nan 0.000 0.410 31 N N -1.409 117.304 118.700 0.022 0.000 2.455 31 N HA 0.110 4.850 4.740 0.000 0.000 0.278 31 N C 0.211 175.800 175.510 0.131 0.000 1.291 31 N CA -0.584 52.517 53.050 0.085 0.000 0.780 31 N CB 1.406 39.968 38.487 0.124 0.000 1.520 31 N HN 0.051 nan 8.380 nan 0.000 0.486 32 E N -0.151 120.011 120.200 -0.062 0.000 2.150 32 E HA -0.131 4.219 4.350 0.000 0.000 0.193 32 E C 0.016 176.368 176.600 -0.413 0.000 0.985 32 E CA 1.340 57.537 56.400 -0.338 0.000 0.814 32 E CB 0.003 29.267 29.700 -0.725 0.000 0.752 32 E HN 0.638 nan 8.360 nan 0.000 0.466 33 Y N -0.696 119.690 120.300 0.142 0.000 2.584 33 Y HA 0.081 4.631 4.550 0.000 0.000 0.254 33 Y C 1.486 177.460 175.900 0.123 0.000 1.177 33 Y CA -0.762 57.410 58.100 0.120 0.000 1.216 33 Y CB -0.074 38.503 38.460 0.195 0.000 1.172 33 Y HN 0.263 nan 8.280 nan 0.000 0.529 34 W N 1.872 123.229 121.300 0.094 0.000 2.355 34 W HA -0.153 4.507 4.660 0.000 0.000 0.309 34 W C 0.545 177.063 176.519 -0.002 0.000 1.206 34 W CA 1.824 59.167 57.345 -0.003 0.000 1.284 34 W CB -0.745 28.654 29.460 -0.101 0.000 1.145 34 W HN 0.297 nan 8.180 nan 0.000 0.502 35 D N -0.514 119.201 120.400 -1.142 0.000 2.340 35 D HA -0.021 4.619 4.640 0.000 0.000 0.217 35 D C 0.121 176.153 176.300 -0.446 0.000 1.081 35 D CA -0.168 53.165 54.000 -1.111 0.000 0.842 35 D CB -1.472 38.338 40.800 -1.649 0.000 0.934 35 D HN 0.123 nan 8.370 nan 0.000 0.511 36 H N 1.060 119.952 119.070 -0.297 0.000 2.886 36 H HA 0.332 4.888 4.556 0.000 0.000 0.329 36 H C -0.316 174.931 175.328 -0.135 0.000 1.044 36 H CA 0.499 56.465 56.048 -0.136 0.000 1.456 36 H CB 0.743 30.563 29.762 0.096 0.000 1.464 36 H HN -0.233 nan 8.280 nan 0.000 0.573 37 K N 3.386 123.496 120.400 -0.484 0.000 3.209 37 K HA 0.181 4.501 4.320 0.000 0.000 0.202 37 K C -0.929 175.467 176.600 -0.339 0.000 1.109 37 K CA -0.144 55.956 56.287 -0.311 0.000 0.968 37 K CB 0.710 33.090 32.500 -0.201 0.000 0.732 37 K HN 0.657 nan 8.250 nan 0.000 0.450 38 E N 1.122 120.967 120.200 -0.592 0.000 2.191 38 E HA 0.097 4.447 4.350 0.000 0.000 0.278 38 E C -0.791 175.844 176.600 0.058 0.000 0.972 38 E CA -0.699 55.522 56.400 -0.298 0.000 0.804 38 E CB 1.536 31.012 29.700 -0.374 0.000 1.110 38 E HN 0.170 nan 8.360 nan 0.000 0.394 39 E N 2.131 122.435 120.200 0.173 0.000 2.603 39 E HA 0.103 4.453 4.350 0.000 0.000 0.242 39 E C -0.291 176.533 176.600 0.373 0.000 1.083 39 E CA 0.161 56.752 56.400 0.318 0.000 0.950 39 E CB -0.030 29.808 29.700 0.230 0.000 0.952 39 E HN 0.683 nan 8.360 nan 0.000 0.498 40 G N 2.944 112.115 108.800 0.617 0.000 2.340 40 G HA2 0.313 4.273 3.960 0.000 0.000 0.299 40 G HA3 0.313 4.273 3.960 0.000 0.000 0.299 40 G C -1.998 173.191 174.900 0.483 0.000 1.291 40 G CA -0.931 44.341 45.100 0.286 0.000 0.841 40 G HN 0.381 nan 8.290 nan 0.000 0.500 41 L N -0.043 121.110 121.223 -0.117 0.000 2.317 41 L HA 0.720 5.060 4.340 0.000 0.000 0.281 41 L C -1.289 175.412 176.870 -0.282 0.000 1.024 41 L CA -1.124 53.663 54.840 -0.089 0.000 0.810 41 L CB 1.389 43.235 42.059 -0.355 0.000 1.240 41 L HN 0.499 nan 8.230 nan 0.000 0.427 42 Y N 4.003 124.306 120.300 0.005 0.000 2.478 42 Y HA 0.493 5.043 4.550 0.000 0.000 0.329 42 Y C 0.233 176.057 175.900 -0.127 0.000 0.967 42 Y CA -0.897 57.179 58.100 -0.039 0.000 1.255 42 Y CB 1.250 39.703 38.460 -0.011 0.000 1.103 42 Y HN 0.378 nan 8.280 nan 0.000 0.497 43 V N -0.905 118.953 119.914 -0.094 0.000 2.973 43 V HA 0.433 4.553 4.120 0.000 0.000 0.314 43 V C 0.213 176.302 176.094 -0.008 0.000 1.066 43 V CA -1.087 61.161 62.300 -0.087 0.000 1.021 43 V CB 1.759 33.497 31.823 -0.142 0.000 1.076 43 V HN 0.582 nan 8.190 nan 0.000 0.462 44 D N 1.321 121.722 120.400 0.002 0.000 2.487 44 D HA -0.020 4.620 4.640 0.000 0.000 0.243 44 D C 0.825 177.146 176.300 0.034 0.000 1.154 44 D CA 0.398 54.410 54.000 0.020 0.000 0.876 44 D CB 0.966 41.771 40.800 0.009 0.000 1.161 44 D HN 0.755 nan 8.370 nan 0.000 0.478 45 I N 3.601 124.200 120.570 0.049 0.000 3.444 45 I HA -0.149 4.021 4.170 0.000 0.000 0.287 45 I C 1.009 177.159 176.117 0.054 0.000 1.302 45 I CA 0.238 61.575 61.300 0.061 0.000 1.368 45 I CB 0.350 38.402 38.000 0.086 0.000 1.048 45 I HN 0.258 nan 8.210 nan 0.000 0.487 46 V N -0.591 119.348 119.914 0.041 0.000 2.950 46 V HA -0.048 4.072 4.120 0.000 0.000 0.231 46 V C 2.167 178.278 176.094 0.027 0.000 1.205 46 V CA 1.206 63.528 62.300 0.037 0.000 1.239 46 V CB 0.209 32.049 31.823 0.029 0.000 1.050 46 V HN 0.484 nan 8.190 nan 0.000 0.498 47 S N 0.615 116.326 115.700 0.018 0.000 2.496 47 S HA 0.165 4.635 4.470 0.000 0.000 0.224 47 S C 1.776 176.389 174.600 0.021 0.000 0.996 47 S CA 1.049 59.256 58.200 0.011 0.000 0.927 47 S CB 0.325 63.526 63.200 0.001 0.000 0.774 47 S HN 1.387 nan 8.310 nan 0.000 0.524 48 G N 1.454 110.275 108.800 0.036 0.000 2.168 48 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 48 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 48 G C -0.008 174.951 174.900 0.099 0.000 0.977 48 G CA 0.489 45.631 45.100 0.071 0.000 0.659 48 G HN 0.621 nan 8.290 nan 0.000 0.533 49 K N 0.719 121.146 120.400 0.045 0.000 2.202 49 K HA 0.391 4.711 4.320 0.000 0.000 0.264 49 K C -2.594 173.994 176.600 -0.020 0.000 1.010 49 K CA -1.660 54.648 56.287 0.036 0.000 0.940 49 K CB 0.699 33.208 32.500 0.015 0.000 0.983 49 K HN 0.029 nan 8.250 nan 0.000 0.475 50 P HA 0.037 nan 4.420 nan 0.000 0.276 50 P C -0.265 176.923 177.300 -0.187 0.000 1.235 50 P CA -0.076 62.894 63.100 -0.217 0.000 0.772 50 P CB 0.659 32.070 31.700 -0.481 0.000 0.871 51 L N 3.097 124.201 121.223 -0.200 0.000 2.445 51 L HA 0.386 4.726 4.340 0.000 0.000 0.207 51 L C 0.198 176.555 176.870 -0.855 0.000 1.053 51 L CA 1.254 55.849 54.840 -0.408 0.000 0.841 51 L CB -0.304 41.667 42.059 -0.147 0.000 1.074 51 L HN 0.286 nan 8.230 nan 0.000 0.479 52 F N -2.059 117.730 119.950 -0.269 0.000 2.626 52 F HA 0.518 5.045 4.527 0.000 0.000 0.311 52 F C 0.125 175.914 175.800 -0.019 0.000 1.088 52 F CA -0.906 56.872 58.000 -0.370 0.000 0.949 52 F CB 1.536 39.784 39.000 -1.254 0.000 1.322 52 F HN -0.486 nan 8.300 nan 0.000 0.461 53 T N 0.002 114.733 114.554 0.295 0.000 2.895 53 T HA 0.248 4.598 4.350 0.000 0.000 0.283 53 T C 0.862 175.923 174.700 0.602 0.000 1.014 53 T CA -0.349 61.968 62.100 0.361 0.000 1.037 53 T CB 1.598 70.499 68.868 0.054 0.000 1.006 53 T HN 0.722 nan 8.240 nan 0.000 0.468 54 S N 2.281 118.386 115.700 0.676 0.000 2.442 54 S HA -0.110 4.360 4.470 0.000 0.000 0.236 54 S C 1.625 176.422 174.600 0.328 0.000 1.007 54 S CA 0.746 59.329 58.200 0.639 0.000 0.965 54 S CB -0.282 63.267 63.200 0.582 0.000 0.773 54 S HN 0.638 nan 8.310 nan 0.000 0.504 55 K N 1.319 121.850 120.400 0.218 0.000 2.002 55 K HA -0.068 4.252 4.320 0.000 0.000 0.209 55 K C 1.364 178.049 176.600 0.141 0.000 1.048 55 K CA 1.626 57.976 56.287 0.106 0.000 0.930 55 K CB -0.284 32.201 32.500 -0.024 0.000 0.714 55 K HN 0.346 nan 8.250 nan 0.000 0.438 56 D N 0.996 121.523 120.400 0.212 0.000 2.363 56 D HA -0.052 4.588 4.640 0.000 0.000 0.226 56 D C 0.353 176.821 176.300 0.280 0.000 1.020 56 D CA 0.529 54.689 54.000 0.267 0.000 0.892 56 D CB 0.083 41.061 40.800 0.296 0.000 0.900 56 D HN 0.124 nan 8.370 nan 0.000 0.531 57 K N 0.751 121.199 120.400 0.079 0.000 2.270 57 K HA 0.237 4.557 4.320 0.000 0.000 0.276 57 K C -0.568 175.910 176.600 -0.204 0.000 1.023 57 K CA -0.230 55.704 56.287 -0.590 0.000 0.955 57 K CB 0.411 32.436 32.500 -0.791 0.000 0.975 57 K HN -0.143 nan 8.250 nan 0.000 0.471 58 F N 0.090 119.833 119.950 -0.344 0.000 2.626 58 F HA 0.381 4.908 4.527 0.000 0.000 0.311 58 F C -0.982 174.733 175.800 -0.141 0.000 1.088 58 F CA -1.472 56.426 58.000 -0.171 0.000 0.949 58 F CB 0.732 39.681 39.000 -0.085 0.000 1.322 58 F HN 0.310 nan 8.300 nan 0.000 0.461 59 D N 1.835 122.323 120.400 0.146 0.000 2.425 59 D HA 0.337 4.977 4.640 0.000 0.000 0.247 59 D C -0.490 175.928 176.300 0.197 0.000 1.147 59 D CA 0.625 54.674 54.000 0.083 0.000 0.879 59 D CB 1.530 42.374 40.800 0.072 0.000 1.179 59 D HN 0.682 nan 8.370 nan 0.000 0.456 60 S N 1.490 117.259 115.700 0.117 0.000 2.546 60 S HA 0.190 4.660 4.470 0.000 0.000 0.274 60 S C -0.051 174.665 174.600 0.194 0.000 1.121 60 S CA -0.689 57.604 58.200 0.154 0.000 0.887 60 S CB 1.480 64.707 63.200 0.044 0.000 1.094 60 S HN 0.313 nan 8.310 nan 0.000 0.474 61 Q N 1.656 121.564 119.800 0.178 0.000 2.247 61 Q HA 0.093 4.433 4.340 0.000 0.000 0.205 61 Q C 1.526 177.629 176.000 0.171 0.000 0.896 61 Q CA 0.208 56.151 55.803 0.233 0.000 0.950 61 Q CB -0.396 28.443 28.738 0.169 0.000 1.054 61 Q HN 0.851 nan 8.270 nan 0.000 0.482 62 C N -2.946 116.359 119.300 0.007 0.000 2.495 62 C HA 0.395 4.855 4.460 0.000 0.000 0.275 62 C C 1.602 176.077 174.990 -0.859 0.000 1.392 62 C CA 0.376 59.286 59.018 -0.179 0.000 1.766 62 C CB -0.631 27.133 27.740 0.040 0.000 1.933 62 C HN 0.589 nan 8.230 nan 0.000 0.519 63 G N -1.671 106.520 108.800 -1.016 0.000 2.131 63 G HA2 -0.163 3.797 3.960 0.000 0.000 0.223 63 G HA3 -0.163 3.797 3.960 0.000 0.000 0.223 63 G C -0.334 173.831 174.900 -1.225 0.000 0.990 63 G CA 0.220 44.147 45.100 -1.955 0.000 0.671 63 G HN 0.625 nan 8.290 nan 0.000 0.521 64 W N -0.981 120.174 121.300 -0.241 0.000 3.127 64 W HA 0.443 5.103 4.660 0.000 0.000 0.330 64 W C -2.488 174.007 176.519 -0.039 0.000 1.187 64 W CA -2.598 54.698 57.345 -0.083 0.000 1.198 64 W CB 1.072 30.472 29.460 -0.099 0.000 1.408 64 W HN -0.085 nan 8.180 nan 0.000 0.529 65 P HA -0.063 nan 4.420 nan 0.000 0.258 65 P C -0.240 176.955 177.300 -0.175 0.000 1.172 65 P CA 1.175 64.262 63.100 -0.021 0.000 0.762 65 P CB 0.428 32.207 31.700 0.133 0.000 0.764 66 S N 3.405 118.756 115.700 -0.583 0.000 2.498 66 S HA 0.601 5.071 4.470 0.000 0.000 0.317 66 S C -0.678 173.217 174.600 -1.174 0.000 1.090 66 S CA -0.283 57.487 58.200 -0.717 0.000 1.089 66 S CB 0.065 62.724 63.200 -0.902 0.000 0.997 66 S HN 0.159 nan 8.310 nan 0.000 0.470 67 F N 0.829 120.516 119.950 -0.439 0.000 2.546 67 F HA 0.370 4.897 4.527 0.000 0.000 0.320 67 F C 1.791 177.776 175.800 0.309 0.000 1.076 67 F CA -0.999 56.919 58.000 -0.137 0.000 0.928 67 F CB 1.494 40.355 39.000 -0.231 0.000 1.189 67 F HN 0.563 nan 8.300 nan 0.000 0.465 68 T N -1.989 112.942 114.554 0.629 0.000 3.067 68 T HA 0.158 4.508 4.350 0.000 0.000 0.261 68 T C 0.039 174.871 174.700 0.219 0.000 1.110 68 T CA 0.527 62.924 62.100 0.496 0.000 1.113 68 T CB -0.385 68.650 68.868 0.278 0.000 0.917 68 T HN 0.678 nan 8.240 nan 0.000 0.499 69 K N -0.327 120.104 120.400 0.051 0.000 2.660 69 K HA 0.525 4.846 4.320 0.000 0.000 0.285 69 K C -3.565 172.883 176.600 -0.255 0.000 0.997 69 K CA -1.790 54.315 56.287 -0.303 0.000 0.861 69 K CB 1.021 33.462 32.500 -0.098 0.000 1.469 69 K HN -0.155 nan 8.250 nan 0.000 0.395 70 P HA 0.468 nan 4.420 nan 0.000 0.321 70 P C -0.462 176.555 177.300 -0.472 0.000 1.304 70 P CA -0.829 61.755 63.100 -0.860 0.000 0.759 70 P CB 0.844 32.048 31.700 -0.826 0.000 1.385 71 I N -4.438 115.853 120.570 -0.464 0.000 2.957 71 I HA 0.419 4.590 4.170 0.000 0.000 0.310 71 I C 0.088 176.119 176.117 -0.143 0.000 1.063 71 I CA -1.368 59.803 61.300 -0.216 0.000 1.033 71 I CB 1.312 39.231 38.000 -0.135 0.000 1.230 71 I HN 0.448 nan 8.210 nan 0.000 0.447 72 E N 2.651 122.821 120.200 -0.050 0.000 1.435 72 E HA -0.293 4.057 4.350 0.000 0.000 0.170 72 E C 0.169 176.748 176.600 -0.036 0.000 1.045 72 E CA 0.969 57.358 56.400 -0.018 0.000 0.473 72 E CB -1.194 28.531 29.700 0.041 0.000 1.041 72 E HN 0.852 nan 8.360 nan 0.000 0.256 73 E N 0.082 120.248 120.200 -0.057 0.000 2.405 73 E HA -0.350 4.000 4.350 0.000 0.000 0.240 73 E C 0.411 176.978 176.600 -0.056 0.000 1.269 73 E CA 1.879 58.249 56.400 -0.050 0.000 0.716 73 E CB -1.010 28.675 29.700 -0.026 0.000 1.228 73 E HN 0.675 nan 8.360 nan 0.000 0.393 74 E N 0.195 120.342 120.200 -0.089 0.000 2.474 74 E HA 0.152 4.502 4.350 0.000 0.000 0.194 74 E C -0.035 176.504 176.600 -0.102 0.000 1.041 74 E CA 0.403 56.754 56.400 -0.081 0.000 0.874 74 E CB 0.598 30.247 29.700 -0.085 0.000 0.914 74 E HN 0.280 nan 8.360 nan 0.000 0.498 75 V N 2.305 122.144 119.914 -0.125 0.000 2.448 75 V HA 0.348 4.468 4.120 0.000 0.000 0.295 75 V C -0.346 175.738 176.094 -0.017 0.000 1.025 75 V CA -0.801 61.447 62.300 -0.087 0.000 0.859 75 V CB 1.598 33.324 31.823 -0.162 0.000 0.988 75 V HN 0.242 nan 8.190 nan 0.000 0.431 76 E N 3.104 123.304 120.200 0.000 0.000 2.256 76 E HA 0.743 5.093 4.350 0.000 0.000 0.267 76 E C -1.306 175.294 176.600 -0.001 0.000 0.892 76 E CA -0.959 55.443 56.400 0.005 0.000 0.775 76 E CB 2.570 32.263 29.700 -0.012 0.000 1.207 76 E HN 0.529 nan 8.360 nan 0.000 0.420 77 E N 1.263 121.459 120.200 -0.005 0.000 2.248 77 E HA 0.464 4.814 4.350 0.000 0.000 0.272 77 E C -0.895 175.677 176.600 -0.047 0.000 1.008 77 E CA -0.672 55.701 56.400 -0.045 0.000 0.856 77 E CB 1.613 31.283 29.700 -0.050 0.000 1.120 77 E HN 0.422 nan 8.360 nan 0.000 0.397 78 K N 1.659 122.020 120.400 -0.066 0.000 2.557 78 K HA 0.287 4.607 4.320 0.000 0.000 0.261 78 K C -1.421 175.148 176.600 -0.052 0.000 0.932 78 K CA -0.863 55.394 56.287 -0.050 0.000 0.829 78 K CB 1.339 33.812 32.500 -0.044 0.000 1.358 78 K HN 0.437 nan 8.250 nan 0.000 0.430 79 L N 2.556 123.757 121.223 -0.036 0.000 2.506 79 L HA 0.190 4.530 4.340 0.000 0.000 0.281 79 L C -0.672 176.188 176.870 -0.016 0.000 1.228 79 L CA 1.087 55.911 54.840 -0.026 0.000 0.850 79 L CB 0.541 42.589 42.059 -0.019 0.000 1.110 79 L HN 0.651 nan 8.230 nan 0.000 0.496 80 D N 1.834 122.237 120.400 0.005 0.000 2.402 80 D HA 0.197 4.837 4.640 0.000 0.000 0.252 80 D C -0.069 176.251 176.300 0.034 0.000 1.294 80 D CA 0.001 54.020 54.000 0.032 0.000 0.948 80 D CB 1.061 41.926 40.800 0.108 0.000 1.202 80 D HN 0.635 nan 8.370 nan 0.000 0.561 81 T N -0.088 114.469 114.554 0.005 0.000 3.251 81 T HA 0.267 4.617 4.350 0.000 0.000 0.259 81 T C 0.828 175.515 174.700 -0.023 0.000 0.998 81 T CA -0.372 61.727 62.100 -0.001 0.000 0.905 81 T CB -0.339 68.523 68.868 -0.010 0.000 1.067 81 T HN 0.208 nan 8.240 nan 0.000 0.569 82 S N 0.813 116.489 115.700 -0.039 0.000 2.640 82 S HA 0.262 4.732 4.470 0.000 0.000 0.262 82 S C 0.206 174.748 174.600 -0.097 0.000 1.232 82 S CA -0.403 57.703 58.200 -0.157 0.000 0.988 82 S CB -0.297 62.716 63.200 -0.312 0.000 1.034 82 S HN 0.619 nan 8.310 nan 0.000 0.569 83 H N -0.400 118.660 119.070 -0.016 0.000 2.684 83 H HA -0.100 4.456 4.556 0.000 0.000 0.309 83 H C 1.177 176.497 175.328 -0.013 0.000 1.102 83 H CA 0.897 56.935 56.048 -0.017 0.000 1.147 83 H CB -2.166 27.581 29.762 -0.025 0.000 1.391 83 H HN 1.469 nan 8.280 nan 0.000 0.398 84 G N -0.957 107.863 108.800 0.035 0.000 2.341 84 G HA2 -0.343 3.617 3.960 0.000 0.000 0.292 84 G HA3 -0.343 3.617 3.960 0.000 0.000 0.292 84 G C 0.177 175.098 174.900 0.036 0.000 1.021 84 G CA 1.086 46.203 45.100 0.027 0.000 0.905 84 G HN 0.546 nan 8.290 nan 0.000 0.508 85 M N -1.636 117.990 119.600 0.043 0.000 2.812 85 M HA 0.689 5.170 4.480 0.000 0.000 0.285 85 M C -0.172 176.146 176.300 0.029 0.000 1.216 85 M CA -0.905 54.417 55.300 0.038 0.000 0.749 85 M CB 1.953 34.580 32.600 0.045 0.000 1.756 85 M HN -0.051 nan 8.290 nan 0.000 0.439 86 I N 1.305 121.892 120.570 0.028 0.000 2.517 86 I HA 0.402 4.572 4.170 0.000 0.000 0.280 86 I C -1.136 174.993 176.117 0.021 0.000 1.061 86 I CA -0.384 60.929 61.300 0.022 0.000 1.091 86 I CB 1.406 39.415 38.000 0.016 0.000 1.205 86 I HN 0.662 nan 8.210 nan 0.000 0.459 87 R N 2.767 123.281 120.500 0.023 0.000 2.885 87 R HA 0.710 5.050 4.340 0.000 0.000 0.260 87 R C -0.955 175.353 176.300 0.014 0.000 1.107 87 R CA -0.887 55.218 56.100 0.008 0.000 0.978 87 R CB 1.601 31.907 30.300 0.009 0.000 1.227 87 R HN 0.195 nan 8.270 nan 0.000 0.473 88 T N 0.786 115.319 114.554 -0.035 0.000 2.815 88 T HA 0.230 4.580 4.350 0.000 0.000 0.289 88 T C -0.880 173.730 174.700 -0.151 0.000 1.000 88 T CA -0.616 61.428 62.100 -0.094 0.000 0.958 88 T CB 1.121 69.884 68.868 -0.174 0.000 0.944 88 T HN 0.415 nan 8.240 nan 0.000 0.442 89 E N 2.364 122.453 120.200 -0.185 0.000 2.374 89 E HA 0.422 4.772 4.350 0.000 0.000 0.260 89 E C -0.922 175.512 176.600 -0.276 0.000 1.101 89 E CA -0.510 55.652 56.400 -0.396 0.000 0.907 89 E CB 0.739 30.303 29.700 -0.228 0.000 1.014 89 E HN 0.280 nan 8.360 nan 0.000 0.427 90 V N 4.512 124.248 119.914 -0.296 0.000 2.407 90 V HA 0.439 4.559 4.120 0.000 0.000 0.291 90 V C -0.188 175.837 176.094 -0.115 0.000 1.018 90 V CA -0.575 61.636 62.300 -0.150 0.000 0.842 90 V CB 1.362 33.127 31.823 -0.096 0.000 0.996 90 V HN 0.651 nan 8.190 nan 0.000 0.426 91 R N 2.209 122.676 120.500 -0.054 0.000 2.807 91 R HA 0.634 4.974 4.340 0.000 0.000 0.276 91 R C -0.513 175.773 176.300 -0.024 0.000 0.979 91 R CA -0.714 55.361 56.100 -0.040 0.000 0.928 91 R CB 2.332 32.616 30.300 -0.027 0.000 1.191 91 R HN 0.639 nan 8.270 nan 0.000 0.471 92 S N 1.355 117.041 115.700 -0.024 0.000 2.565 92 S HA 0.125 4.595 4.470 0.000 0.000 0.276 92 S C 0.879 175.463 174.600 -0.025 0.000 1.326 92 S CA -0.439 57.745 58.200 -0.026 0.000 1.045 92 S CB 1.458 64.647 63.200 -0.020 0.000 0.918 92 S HN 0.453 nan 8.310 nan 0.000 0.505 93 R N 2.087 122.569 120.500 -0.030 0.000 2.089 93 R HA -0.030 4.310 4.340 0.000 0.000 0.222 93 R C 2.416 178.703 176.300 -0.022 0.000 1.151 93 R CA 2.212 58.297 56.100 -0.025 0.000 0.908 93 R CB -1.351 28.934 30.300 -0.025 0.000 0.813 93 R HN 0.770 nan 8.270 nan 0.000 0.440 94 T N 0.516 115.057 114.554 -0.020 0.000 2.597 94 T HA -0.237 4.113 4.350 0.000 0.000 0.267 94 T C 1.811 176.499 174.700 -0.021 0.000 1.053 94 T CA 1.884 63.972 62.100 -0.019 0.000 1.165 94 T CB -0.667 68.192 68.868 -0.015 0.000 0.863 94 T HN 0.434 nan 8.240 nan 0.000 0.427 95 A N 0.683 123.493 122.820 -0.017 0.000 2.016 95 A HA 0.167 4.488 4.320 0.000 0.000 0.217 95 A C 1.055 178.630 177.584 -0.016 0.000 1.162 95 A CA 1.071 53.099 52.037 -0.014 0.000 0.662 95 A CB -0.554 18.443 19.000 -0.006 0.000 0.812 95 A HN 0.565 nan 8.150 nan 0.000 0.450 96 D N -0.117 120.273 120.400 -0.017 0.000 2.812 96 D HA -0.129 4.511 4.640 0.000 0.000 0.237 96 D C -0.091 176.201 176.300 -0.014 0.000 1.162 96 D CA 0.854 54.844 54.000 -0.016 0.000 0.740 96 D CB -1.381 39.409 40.800 -0.018 0.000 1.000 96 D HN 0.591 nan 8.370 nan 0.000 0.416 97 S N 1.049 116.743 115.700 -0.010 0.000 2.503 97 S HA 0.517 4.987 4.470 0.000 0.000 0.301 97 S C -0.180 174.427 174.600 0.012 0.000 1.087 97 S CA -1.047 57.150 58.200 -0.005 0.000 1.042 97 S CB 1.624 64.818 63.200 -0.010 0.000 1.043 97 S HN 0.425 nan 8.310 nan 0.000 0.489 98 H N 1.992 121.021 119.070 -0.067 0.000 2.964 98 H HA 0.285 4.841 4.556 0.000 0.000 0.328 98 H C 0.263 175.555 175.328 -0.060 0.000 1.030 98 H CA 0.014 56.016 56.048 -0.077 0.000 1.445 98 H CB 0.206 29.920 29.762 -0.079 0.000 1.449 98 H HN 0.683 nan 8.280 nan 0.000 0.581 99 L N 3.731 124.619 121.223 -0.559 0.000 2.433 99 L HA 0.373 4.713 4.340 0.000 0.000 0.200 99 L C 1.436 177.914 176.870 -0.653 0.000 1.059 99 L CA 0.667 55.250 54.840 -0.427 0.000 0.835 99 L CB -0.005 41.963 42.059 -0.151 0.000 1.076 99 L HN 0.886 nan 8.230 nan 0.000 0.481 100 G N -1.939 106.364 108.800 -0.828 0.000 2.553 100 G HA2 0.137 4.097 3.960 0.000 0.000 0.106 100 G HA3 0.137 4.097 3.960 0.000 0.000 0.106 100 G C -1.622 172.991 174.900 -0.479 0.000 1.126 100 G CA -0.668 44.126 45.100 -0.510 0.000 1.075 100 G HN 0.167 nan 8.290 nan 0.000 0.472 101 H N -1.539 117.416 119.070 -0.191 0.000 2.985 101 H HA 0.686 5.242 4.556 0.000 0.000 0.360 101 H C -0.341 174.662 175.328 -0.541 0.000 1.221 101 H CA -0.144 55.695 56.048 -0.348 0.000 1.121 101 H CB 2.107 31.622 29.762 -0.411 0.000 1.854 101 H HN 0.730 nan 8.280 nan 0.000 0.551 102 V N -0.361 119.128 119.914 -0.707 0.000 2.715 102 V HA 0.734 4.854 4.120 0.000 0.000 0.310 102 V C -0.958 174.541 176.094 -0.991 0.000 1.054 102 V CA -0.827 61.019 62.300 -0.758 0.000 0.928 102 V CB 1.403 32.734 31.823 -0.819 0.000 1.007 102 V HN 0.528 nan 8.190 nan 0.000 0.437 103 F N 0.442 120.355 119.950 -0.061 0.000 2.588 103 F HA 0.522 5.049 4.527 0.000 0.000 0.310 103 F C 0.686 176.503 175.800 0.028 0.000 1.082 103 F CA -0.873 57.127 58.000 -0.000 0.000 0.929 103 F CB 2.112 41.130 39.000 0.030 0.000 1.254 103 F HN 0.383 nan 8.300 nan 0.000 0.455 104 N N 1.838 120.652 118.700 0.190 0.000 2.484 104 N HA 0.017 4.757 4.740 0.000 0.000 0.245 104 N C -0.239 175.353 175.510 0.136 0.000 1.184 104 N CA 0.280 53.410 53.050 0.133 0.000 0.884 104 N CB -0.096 38.441 38.487 0.083 0.000 1.182 104 N HN 0.617 nan 8.380 nan 0.000 0.493 105 D N -1.594 118.912 120.400 0.177 0.000 2.593 105 D HA 0.089 4.729 4.640 0.000 0.000 0.241 105 D C 0.708 177.086 176.300 0.130 0.000 1.257 105 D CA -0.523 53.554 54.000 0.128 0.000 0.828 105 D CB -0.280 40.587 40.800 0.111 0.000 1.049 105 D HN -0.032 nan 8.370 nan 0.000 0.490 106 G N 1.710 110.594 108.800 0.140 0.000 2.476 106 G HA2 0.352 4.312 3.960 0.000 0.000 0.269 106 G HA3 0.352 4.312 3.960 0.000 0.000 0.269 106 G C -1.250 173.618 174.900 -0.053 0.000 1.195 106 G CA -1.062 44.096 45.100 0.096 0.000 0.843 106 G HN -0.057 nan 8.290 nan 0.000 0.545 107 P HA 0.051 nan 4.420 nan 0.000 0.231 107 P C 1.262 178.444 177.300 -0.198 0.000 1.168 107 P CA 0.412 63.356 63.100 -0.261 0.000 0.779 107 P CB 0.280 31.706 31.700 -0.456 0.000 0.844 108 G N 1.877 110.567 108.800 -0.183 0.000 2.712 108 G HA2 0.071 4.031 3.960 0.000 0.000 0.258 108 G HA3 0.071 4.031 3.960 0.000 0.000 0.258 108 G C -1.453 173.427 174.900 -0.033 0.000 1.241 108 G CA -0.604 44.444 45.100 -0.086 0.000 0.923 108 G HN 0.044 nan 8.290 nan 0.000 0.548 109 P HA 0.003 nan 4.420 nan 0.000 0.223 109 P C 0.690 178.000 177.300 0.017 0.000 1.151 109 P CA 0.958 64.059 63.100 0.001 0.000 0.787 109 P CB 0.226 31.930 31.700 0.006 0.000 0.788 110 N N -1.790 116.929 118.700 0.032 0.000 2.235 110 N HA 0.238 4.978 4.740 0.000 0.000 0.231 110 N C 0.723 176.274 175.510 0.069 0.000 1.177 110 N CA 0.286 53.367 53.050 0.052 0.000 0.874 110 N CB -0.159 38.368 38.487 0.066 0.000 1.097 110 N HN -0.093 nan 8.380 nan 0.000 0.518 111 G N 0.885 109.716 108.800 0.051 0.000 2.402 111 G HA2 -0.299 3.661 3.960 0.000 0.000 0.300 111 G HA3 -0.299 3.661 3.960 0.000 0.000 0.300 111 G C -0.111 174.862 174.900 0.122 0.000 0.987 111 G CA 0.508 45.645 45.100 0.062 0.000 0.881 111 G HN 0.311 nan 8.290 nan 0.000 0.512 112 L N -1.150 120.184 121.223 0.184 0.000 2.360 112 L HA 0.654 4.994 4.340 0.000 0.000 0.271 112 L C 0.954 178.070 176.870 0.409 0.000 1.057 112 L CA -0.960 54.050 54.840 0.284 0.000 0.803 112 L CB 1.623 43.927 42.059 0.409 0.000 1.207 112 L HN 0.223 nan 8.230 nan 0.000 0.445 113 R N 1.972 122.728 120.500 0.427 0.000 2.521 113 R HA 0.279 4.619 4.340 0.000 0.000 0.295 113 R C -1.828 174.750 176.300 0.464 0.000 1.183 113 R CA -0.590 55.839 56.100 0.548 0.000 0.957 113 R CB 0.707 31.308 30.300 0.502 0.000 1.171 113 R HN 0.382 nan 8.270 nan 0.000 0.494 114 Y N 2.909 123.375 120.300 0.276 0.000 2.504 114 Y HA 0.203 4.753 4.550 0.000 0.000 0.351 114 Y C 0.332 176.289 175.900 0.095 0.000 0.988 114 Y CA -0.559 57.646 58.100 0.175 0.000 1.239 114 Y CB 1.105 39.693 38.460 0.213 0.000 1.128 114 Y HN 0.449 nan 8.280 nan 0.000 0.525 115 C N 7.182 126.618 119.300 0.226 0.000 2.168 115 C HA 0.576 5.036 4.460 0.000 0.000 0.333 115 C C -0.146 174.847 174.990 0.006 0.000 1.106 115 C CA -0.898 58.211 59.018 0.152 0.000 1.574 115 C CB -2.387 25.508 27.740 0.259 0.000 2.055 115 C HN 0.588 nan 8.230 nan 0.000 0.473 116 I N 5.314 125.875 120.570 -0.016 0.000 2.392 116 I HA 0.325 4.495 4.170 0.000 0.000 0.295 116 I C 0.405 176.523 176.117 0.001 0.000 0.985 116 I CA 0.162 61.411 61.300 -0.085 0.000 1.221 116 I CB 1.054 38.927 38.000 -0.212 0.000 1.366 116 I HN 0.564 nan 8.210 nan 0.000 0.467 117 N N 2.612 121.285 118.700 -0.045 0.000 2.492 117 N HA 0.099 4.839 4.740 0.000 0.000 0.260 117 N C 0.852 176.472 175.510 0.183 0.000 1.215 117 N CA 0.059 53.163 53.050 0.090 0.000 0.923 117 N CB 0.642 39.153 38.487 0.040 0.000 1.092 117 N HN 0.567 nan 8.380 nan 0.000 0.448 118 S N 1.081 116.957 115.700 0.292 0.000 2.383 118 S HA -0.164 4.306 4.470 0.000 0.000 0.227 118 S C 2.040 176.840 174.600 0.333 0.000 1.026 118 S CA 0.980 59.423 58.200 0.405 0.000 0.981 118 S CB -0.298 63.114 63.200 0.353 0.000 0.818 118 S HN 0.725 nan 8.310 nan 0.000 0.472 119 A N 1.543 124.495 122.820 0.220 0.000 1.997 119 A HA -0.072 4.248 4.320 0.000 0.000 0.221 119 A C 2.200 179.873 177.584 0.150 0.000 1.172 119 A CA 1.822 53.961 52.037 0.170 0.000 0.645 119 A CB -0.879 18.202 19.000 0.134 0.000 0.813 119 A HN 0.548 nan 8.150 nan 0.000 0.454 120 A N -1.432 121.461 122.820 0.122 0.000 2.206 120 A HA 0.461 4.781 4.320 0.000 0.000 0.211 120 A C 0.841 178.487 177.584 0.103 0.000 1.158 120 A CA 0.191 52.277 52.037 0.081 0.000 0.761 120 A CB -0.257 18.756 19.000 0.022 0.000 0.801 120 A HN 0.438 nan 8.150 nan 0.000 0.473 121 L N -1.393 119.929 121.223 0.164 0.000 2.313 121 L HA 0.629 4.969 4.340 0.000 0.000 0.268 121 L C 0.238 177.222 176.870 0.190 0.000 1.010 121 L CA -0.960 53.969 54.840 0.149 0.000 0.814 121 L CB 1.635 43.771 42.059 0.127 0.000 1.304 121 L HN 0.246 nan 8.230 nan 0.000 0.441 122 R N 1.282 121.821 120.500 0.064 0.000 2.539 122 R HA 0.329 4.669 4.340 0.000 0.000 0.295 122 R C -1.505 174.731 176.300 -0.107 0.000 1.138 122 R CA -0.539 55.606 56.100 0.075 0.000 0.936 122 R CB 1.045 31.377 30.300 0.053 0.000 1.182 122 R HN 0.422 nan 8.270 nan 0.000 0.459 123 F N 4.680 124.422 119.950 -0.347 0.000 2.471 123 F HA 0.363 4.890 4.527 0.000 0.000 0.353 123 F C -0.748 174.866 175.800 -0.310 0.000 1.113 123 F CA 0.215 57.890 58.000 -0.542 0.000 1.262 123 F CB 1.080 39.700 39.000 -0.633 0.000 1.146 123 F HN 0.178 nan 8.300 nan 0.000 0.578 124 V N 7.885 126.885 119.914 -1.523 0.000 2.419 124 V HA 0.298 4.418 4.120 0.000 0.000 0.287 124 V C -2.187 173.028 176.094 -1.465 0.000 1.017 124 V CA -1.688 59.923 62.300 -1.147 0.000 0.844 124 V CB 1.356 32.676 31.823 -0.839 0.000 1.011 124 V HN 0.658 nan 8.190 nan 0.000 0.429 125 P HA 0.066 nan 4.420 nan 0.000 0.269 125 P C 0.548 177.515 177.300 -0.556 0.000 1.215 125 P CA -0.109 62.641 63.100 -0.583 0.000 0.780 125 P CB 1.411 33.012 31.700 -0.164 0.000 0.898 126 K N 2.681 122.823 120.400 -0.429 0.000 2.009 126 K HA -0.192 4.128 4.320 0.000 0.000 0.210 126 K C 1.844 178.252 176.600 -0.320 0.000 1.049 126 K CA 1.858 57.823 56.287 -0.536 0.000 0.929 126 K CB -1.178 30.967 32.500 -0.591 0.000 0.714 126 K HN 0.674 nan 8.250 nan 0.000 0.440 127 H N -0.369 118.587 119.070 -0.189 0.000 2.566 127 H HA 0.008 4.564 4.556 0.000 0.000 0.285 127 H C 0.699 175.968 175.328 -0.097 0.000 1.041 127 H CA 0.826 56.807 56.048 -0.112 0.000 1.207 127 H CB 0.161 29.883 29.762 -0.067 0.000 1.353 127 H HN 0.209 nan 8.280 nan 0.000 0.604 128 K N -0.527 119.539 120.400 -0.556 0.000 2.474 128 K HA 0.082 4.402 4.320 0.000 0.000 0.204 128 K C 1.752 178.220 176.600 -0.220 0.000 1.220 128 K CA -0.219 55.823 56.287 -0.409 0.000 0.966 128 K CB 0.493 32.685 32.500 -0.513 0.000 1.049 128 K HN -0.010 nan 8.250 nan 0.000 0.554 129 L N 2.593 123.670 121.223 -0.244 0.000 2.064 129 L HA -0.251 4.089 4.340 0.000 0.000 0.216 129 L C 2.224 179.125 176.870 0.053 0.000 1.077 129 L CA 1.886 56.665 54.840 -0.101 0.000 0.766 129 L CB -0.483 41.480 42.059 -0.160 0.000 0.890 129 L HN 0.121 nan 8.230 nan 0.000 0.435 130 K N -0.422 119.981 120.400 0.005 0.000 2.228 130 K HA -0.161 4.159 4.320 0.000 0.000 0.202 130 K C 1.892 178.504 176.600 0.020 0.000 1.051 130 K CA 1.225 57.532 56.287 0.032 0.000 0.960 130 K CB 0.104 32.617 32.500 0.022 0.000 0.743 130 K HN 0.618 nan 8.250 nan 0.000 0.458 131 E N -0.366 119.833 120.200 -0.001 0.000 2.340 131 E HA -0.069 4.281 4.350 0.000 0.000 0.194 131 E C 1.043 177.645 176.600 0.003 0.000 0.996 131 E CA 0.295 56.693 56.400 -0.004 0.000 0.869 131 E CB 0.161 29.853 29.700 -0.014 0.000 0.835 131 E HN 0.231 nan 8.360 nan 0.000 0.493 132 E N 0.656 120.875 120.200 0.031 0.000 2.427 132 E HA 0.002 4.352 4.350 0.000 0.000 0.196 132 E C 1.005 177.604 176.600 -0.002 0.000 1.028 132 E CA 0.846 57.293 56.400 0.079 0.000 0.864 132 E CB 0.668 30.495 29.700 0.211 0.000 0.813 132 E HN 0.555 nan 8.360 nan 0.000 0.514 133 G N 0.851 109.630 108.800 -0.034 0.000 2.163 133 G HA2 -0.268 3.692 3.960 0.000 0.000 0.213 133 G HA3 -0.268 3.692 3.960 0.000 0.000 0.213 133 G C 0.332 175.088 174.900 -0.240 0.000 0.991 133 G CA -0.053 44.951 45.100 -0.159 0.000 0.653 133 G HN 0.291 nan 8.290 nan 0.000 0.518 134 Y N 0.398 120.713 120.300 0.025 0.000 2.571 134 Y HA 0.368 4.918 4.550 0.000 0.000 0.275 134 Y C 1.972 177.974 175.900 0.170 0.000 1.179 134 Y CA 0.467 58.632 58.100 0.108 0.000 1.242 134 Y CB 0.440 38.888 38.460 -0.020 0.000 1.126 134 Y HN 0.374 nan 8.280 nan 0.000 0.524 135 E N 0.710 121.020 120.200 0.184 0.000 2.169 135 E HA -0.296 4.054 4.350 0.000 0.000 0.202 135 E C 2.355 179.065 176.600 0.183 0.000 1.016 135 E CA 1.914 58.398 56.400 0.140 0.000 0.817 135 E CB -0.288 29.455 29.700 0.072 0.000 0.736 135 E HN 0.215 nan 8.360 nan 0.000 0.462 136 S N -1.799 114.017 115.700 0.192 0.000 2.440 136 S HA -0.175 4.295 4.470 0.000 0.000 0.240 136 S C 0.829 175.452 174.600 0.038 0.000 1.014 136 S CA 1.368 59.615 58.200 0.080 0.000 0.980 136 S CB -0.285 62.911 63.200 -0.007 0.000 0.775 136 S HN 0.528 nan 8.310 nan 0.000 0.499 137 Y N -0.226 120.201 120.300 0.212 0.000 2.500 137 Y HA 0.412 4.962 4.550 0.000 0.000 0.246 137 Y C 1.621 177.570 175.900 0.081 0.000 1.146 137 Y CA -0.703 57.486 58.100 0.148 0.000 1.230 137 Y CB -0.044 38.501 38.460 0.142 0.000 1.214 137 Y HN 0.108 nan 8.280 nan 0.000 0.526 138 L N 1.091 122.484 121.223 0.283 0.000 2.089 138 L HA -0.318 4.022 4.340 0.000 0.000 0.213 138 L C 2.750 179.764 176.870 0.240 0.000 1.079 138 L CA 2.433 57.409 54.840 0.226 0.000 0.758 138 L CB -1.380 40.771 42.059 0.153 0.000 0.891 138 L HN 0.560 nan 8.230 nan 0.000 0.433 139 H N -0.317 118.863 119.070 0.184 0.000 2.426 139 H HA -0.198 4.359 4.556 0.000 0.000 0.298 139 H C 2.187 177.596 175.328 0.135 0.000 1.107 139 H CA 1.250 57.375 56.048 0.129 0.000 1.298 139 H CB -0.838 28.959 29.762 0.058 0.000 1.377 139 H HN 0.340 nan 8.280 nan 0.000 0.519 140 L N -0.198 120.730 121.223 -0.491 0.000 2.189 140 L HA -0.122 4.218 4.340 0.000 0.000 0.214 140 L C 0.770 177.459 176.870 -0.303 0.000 1.097 140 L CA 0.907 55.501 54.840 -0.410 0.000 0.764 140 L CB -0.355 41.402 42.059 -0.503 0.000 0.900 140 L HN 0.044 nan 8.230 nan 0.000 0.436 141 F N 0.000 119.929 119.950 -0.035 0.000 2.286 141 F HA 0.000 4.527 4.527 0.000 0.000 0.279 141 F CA 0.000 58.010 58.000 0.017 0.000 1.383 141 F CB 0.000 39.017 39.000 0.028 0.000 1.145 141 F HN 0.000 nan 8.300 nan 0.000 0.574