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 3ohe_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXFQLHERLA ADTHKLGESR LCDVLLXNDN TWPWVILVPR VSGIREIYEL DATA SEQUENCE PNEQQQRLLF ESSALSEGXX ELFGGDKXNV AALGNXVPQL HLHHIVRYQG DATA SEQUENCE DPAWPGPVWG KQPPVPYTEE QQASVKAKLQ PLLEQLA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.939 174.900 0.066 0.000 0.946 0 G CA 0.000 45.127 45.100 0.046 0.000 0.502 3 Q N 5.950 125.189 119.800 -0.936 0.000 2.274 3 Q HA 0.512 4.852 4.340 0.000 0.000 0.268 3 Q C -1.781 173.633 176.000 -0.977 0.000 1.015 3 Q CA -1.119 54.239 55.803 -0.742 0.000 0.775 3 Q CB 2.126 30.660 28.738 -0.340 0.000 1.256 3 Q HN 0.867 nan 8.270 nan 0.000 0.442 4 L N 4.290 125.085 121.223 -0.713 0.000 2.540 4 L HA 0.059 4.399 4.340 0.000 0.000 0.276 4 L C -0.137 176.620 176.870 -0.188 0.000 1.212 4 L CA 0.558 55.197 54.840 -0.336 0.000 0.893 4 L CB 0.332 42.368 42.059 -0.039 0.000 1.138 4 L HN 0.666 nan 8.230 nan 0.000 0.491 5 H N 3.297 122.257 119.070 -0.184 0.000 2.928 5 H HA -0.029 4.527 4.556 0.000 0.000 0.338 5 H C 0.821 176.084 175.328 -0.107 0.000 1.047 5 H CA 0.520 56.488 56.048 -0.132 0.000 1.435 5 H CB 1.042 30.744 29.762 -0.101 0.000 1.428 5 H HN 0.874 nan 8.280 nan 0.000 0.590 6 E N 4.405 124.452 120.200 -0.254 0.000 2.160 6 E HA -0.251 4.099 4.350 0.000 0.000 0.195 6 E C 2.029 178.650 176.600 0.035 0.000 0.991 6 E CA 1.495 57.827 56.400 -0.114 0.000 0.810 6 E CB -0.069 29.524 29.700 -0.178 0.000 0.742 6 E HN 0.498 nan 8.360 nan 0.000 0.466 7 R N 0.745 121.400 120.500 0.258 0.000 2.092 7 R HA 0.080 4.420 4.340 0.000 0.000 0.231 7 R C 2.145 178.462 176.300 0.029 0.000 1.119 7 R CA 1.357 57.545 56.100 0.147 0.000 0.970 7 R CB -0.597 29.799 30.300 0.159 0.000 0.864 7 R HN 0.377 nan 8.270 nan 0.000 0.440 8 L N -0.168 121.064 121.223 0.015 0.000 2.046 8 L HA -0.087 4.254 4.340 0.000 0.000 0.208 8 L C 2.493 179.326 176.870 -0.061 0.000 1.077 8 L CA 1.405 56.189 54.840 -0.093 0.000 0.747 8 L CB -0.707 41.268 42.059 -0.139 0.000 0.896 8 L HN 0.325 nan 8.230 nan 0.000 0.432 9 A N 0.120 122.924 122.820 -0.028 0.000 1.908 9 A HA -0.206 4.114 4.320 0.000 0.000 0.218 9 A C 2.517 180.066 177.584 -0.058 0.000 1.181 9 A CA 1.874 53.889 52.037 -0.036 0.000 0.627 9 A CB -0.747 18.236 19.000 -0.029 0.000 0.818 9 A HN 0.414 nan 8.150 nan 0.000 0.445 10 A N -0.587 122.204 122.820 -0.048 0.000 1.969 10 A HA -0.123 4.197 4.320 0.000 0.000 0.218 10 A C 1.548 179.074 177.584 -0.096 0.000 1.169 10 A CA 1.824 53.828 52.037 -0.056 0.000 0.635 10 A CB -0.372 18.611 19.000 -0.030 0.000 0.810 10 A HN 0.420 nan 8.150 nan 0.000 0.445 11 D N -0.852 119.485 120.400 -0.106 0.000 2.339 11 D HA 0.102 4.742 4.640 0.000 0.000 0.217 11 D C 0.699 176.873 176.300 -0.209 0.000 1.050 11 D CA 1.155 55.074 54.000 -0.135 0.000 0.856 11 D CB 0.321 41.056 40.800 -0.109 0.000 0.922 11 D HN 0.588 nan 8.370 nan 0.000 0.518 12 T N -2.752 111.660 114.554 -0.237 0.000 2.883 12 T HA 0.406 4.756 4.350 0.000 0.000 0.296 12 T C -0.622 173.859 174.700 -0.365 0.000 1.117 12 T CA -0.882 61.060 62.100 -0.263 0.000 1.006 12 T CB 2.440 71.224 68.868 -0.140 0.000 1.191 12 T HN -0.134 nan 8.240 nan 0.000 0.508 13 H N 0.559 119.590 119.070 -0.065 0.000 2.469 13 H HA 0.460 5.016 4.556 0.000 0.000 0.342 13 H C -0.155 175.143 175.328 -0.050 0.000 1.115 13 H CA -0.778 55.233 56.048 -0.060 0.000 1.204 13 H CB 1.882 31.586 29.762 -0.096 0.000 1.492 13 H HN 0.679 nan 8.280 nan 0.000 0.499 14 K N 2.867 123.327 120.400 0.101 0.000 2.416 14 K HA 0.084 4.404 4.320 0.000 0.000 0.283 14 K C 0.504 177.128 176.600 0.040 0.000 1.037 14 K CA -0.088 56.233 56.287 0.055 0.000 0.995 14 K CB 0.442 32.971 32.500 0.048 0.000 0.938 14 K HN 0.527 nan 8.250 nan 0.000 0.475 15 L N 2.820 124.061 121.223 0.030 0.000 2.357 15 L HA 0.272 4.612 4.340 0.000 0.000 0.211 15 L C 1.127 178.009 176.870 0.020 0.000 1.075 15 L CA 0.482 55.334 54.840 0.021 0.000 0.830 15 L CB 0.368 42.443 42.059 0.026 0.000 0.996 15 L HN 0.980 nan 8.230 nan 0.000 0.467 16 G N -0.497 108.317 108.800 0.023 0.000 2.344 16 G HA2 0.213 4.173 3.960 0.000 0.000 0.282 16 G HA3 0.213 4.173 3.960 0.000 0.000 0.282 16 G C -1.753 173.159 174.900 0.021 0.000 1.281 16 G CA -0.725 44.387 45.100 0.020 0.000 0.877 16 G HN -0.026 nan 8.290 nan 0.000 0.494 17 E N 0.035 120.245 120.200 0.016 0.000 2.263 17 E HA 0.549 4.899 4.350 0.000 0.000 0.268 17 E C -0.006 176.600 176.600 0.011 0.000 0.884 17 E CA -0.645 55.763 56.400 0.012 0.000 0.766 17 E CB 2.171 31.878 29.700 0.012 0.000 1.196 17 E HN 0.708 nan 8.360 nan 0.000 0.416 18 S N 2.006 117.710 115.700 0.008 0.000 2.671 18 S HA 0.288 4.758 4.470 0.000 0.000 0.272 18 S C 1.117 175.726 174.600 0.015 0.000 1.174 18 S CA -0.650 57.561 58.200 0.019 0.000 1.004 18 S CB 1.642 64.855 63.200 0.022 0.000 1.077 18 S HN 0.666 nan 8.310 nan 0.000 0.553 19 R N -0.999 119.520 120.500 0.031 0.000 2.091 19 R HA -0.064 4.276 4.340 0.000 0.000 0.238 19 R C 1.932 178.228 176.300 -0.006 0.000 1.136 19 R CA 1.594 57.704 56.100 0.016 0.000 0.959 19 R CB -0.486 29.829 30.300 0.026 0.000 0.856 19 R HN 0.657 nan 8.270 nan 0.000 0.437 20 L N -0.821 120.399 121.223 -0.005 0.000 2.470 20 L HA 0.244 4.584 4.340 0.000 0.000 0.219 20 L C -0.465 176.352 176.870 -0.088 0.000 1.071 20 L CA 0.580 55.395 54.840 -0.040 0.000 0.850 20 L CB 0.817 42.867 42.059 -0.015 0.000 1.040 20 L HN 0.116 nan 8.230 nan 0.000 0.475 21 C N 0.016 119.279 119.300 -0.061 0.000 2.634 21 C HA 0.510 4.970 4.460 0.000 0.000 0.313 21 C C -0.578 174.382 174.990 -0.050 0.000 1.198 21 C CA -1.310 57.663 59.018 -0.076 0.000 1.605 21 C CB 1.470 29.195 27.740 -0.025 0.000 2.196 21 C HN 0.197 nan 8.230 nan 0.000 0.486 22 D N 1.327 121.699 120.400 -0.046 0.000 2.350 22 D HA 0.352 4.992 4.640 0.000 0.000 0.249 22 D C -0.440 175.878 176.300 0.030 0.000 1.119 22 D CA 0.219 54.229 54.000 0.017 0.000 0.886 22 D CB 1.066 41.911 40.800 0.075 0.000 1.195 22 D HN 0.242 nan 8.370 nan 0.000 0.437 23 V N 4.051 123.983 119.914 0.031 0.000 2.334 23 V HA 0.346 4.466 4.120 0.000 0.000 0.281 23 V C 0.161 176.280 176.094 0.041 0.000 1.016 23 V CA -0.657 61.663 62.300 0.033 0.000 0.832 23 V CB 0.742 32.577 31.823 0.020 0.000 0.999 23 V HN 0.292 nan 8.190 nan 0.000 0.439 24 L N 5.230 126.484 121.223 0.051 0.000 2.346 24 L HA 0.612 4.952 4.340 0.000 0.000 0.274 24 L C -0.342 176.550 176.870 0.035 0.000 1.007 24 L CA -0.691 54.170 54.840 0.035 0.000 0.818 24 L CB 1.994 44.065 42.059 0.019 0.000 1.284 24 L HN 0.450 nan 8.230 nan 0.000 0.424 28 D N 0.353 120.872 120.400 0.199 0.000 2.476 28 D HA 0.250 4.891 4.640 0.000 0.000 0.251 28 D C 0.510 176.865 176.300 0.091 0.000 1.291 28 D CA -0.371 53.704 54.000 0.126 0.000 0.939 28 D CB 0.675 41.589 40.800 0.190 0.000 1.221 28 D HN 0.324 nan 8.370 nan 0.000 0.567 29 N N 1.686 120.198 118.700 -0.313 0.000 2.461 29 N HA -0.068 4.672 4.740 0.000 0.000 0.188 29 N C 0.789 176.120 175.510 -0.299 0.000 1.134 29 N CA 0.262 52.938 53.050 -0.623 0.000 0.878 29 N CB -0.079 37.749 38.487 -1.098 0.000 0.972 29 N HN 0.186 nan 8.380 nan 0.000 0.456 30 T N -0.759 113.641 114.554 -0.257 0.000 2.833 30 T HA -0.031 4.319 4.350 0.000 0.000 0.269 30 T C -0.031 174.251 174.700 -0.696 0.000 1.054 30 T CA 0.878 62.625 62.100 -0.589 0.000 1.135 30 T CB -0.080 68.225 68.868 -0.938 0.000 0.869 30 T HN 0.360 nan 8.240 nan 0.000 0.466 31 W N 0.368 121.731 121.300 0.106 0.000 3.032 31 W HA 0.361 5.021 4.660 0.000 0.000 0.335 31 W C -3.087 173.509 176.519 0.128 0.000 1.154 31 W CA -2.841 54.569 57.345 0.108 0.000 1.204 31 W CB 0.749 30.234 29.460 0.042 0.000 1.416 31 W HN -0.177 nan 8.180 nan 0.000 0.521 32 P HA -0.008 nan 4.420 nan 0.000 0.270 32 P C -0.643 176.753 177.300 0.161 0.000 1.242 32 P CA 0.737 63.796 63.100 -0.069 0.000 0.768 32 P CB 0.263 31.490 31.700 -0.788 0.000 0.820 33 W N 6.000 127.334 121.300 0.058 0.000 2.802 33 W HA 0.407 5.067 4.660 0.000 0.000 0.331 33 W C -2.172 174.437 176.519 0.151 0.000 1.021 33 W CA -0.763 56.658 57.345 0.127 0.000 1.259 33 W CB 1.214 30.779 29.460 0.176 0.000 1.323 33 W HN -0.041 nan 8.180 nan 0.000 0.432 34 V N 8.310 128.550 119.914 0.544 0.000 2.540 34 V HA 0.474 4.594 4.120 0.000 0.000 0.302 34 V C 0.264 176.633 176.094 0.458 0.000 1.035 34 V CA -0.903 61.608 62.300 0.353 0.000 0.873 34 V CB 1.785 33.733 31.823 0.209 0.000 0.992 34 V HN 0.390 nan 8.190 nan 0.000 0.428 35 I N 3.005 123.765 120.570 0.318 0.000 2.441 35 I HA 0.656 4.826 4.170 0.000 0.000 0.295 35 I C -0.865 175.367 176.117 0.192 0.000 0.994 35 I CA -0.632 60.847 61.300 0.300 0.000 1.144 35 I CB 1.578 39.699 38.000 0.201 0.000 1.314 35 I HN 0.380 nan 8.210 nan 0.000 0.445 36 L N 6.721 128.073 121.223 0.215 0.000 2.264 36 L HA 0.500 4.840 4.340 0.000 0.000 0.289 36 L C -0.589 176.349 176.870 0.113 0.000 1.044 36 L CA -0.876 54.041 54.840 0.128 0.000 0.807 36 L CB 1.664 43.801 42.059 0.130 0.000 1.192 36 L HN 0.480 nan 8.230 nan 0.000 0.425 37 V N 4.768 124.725 119.914 0.073 0.000 2.304 37 V HA 0.286 4.406 4.120 0.000 0.000 0.278 37 V C -2.221 173.838 176.094 -0.058 0.000 1.018 37 V CA -1.912 60.431 62.300 0.072 0.000 0.814 37 V CB 1.258 33.165 31.823 0.140 0.000 1.021 37 V HN 0.580 nan 8.190 nan 0.000 0.440 38 P HA 0.190 nan 4.420 nan 0.000 0.267 38 P C -0.023 176.989 177.300 -0.479 0.000 1.205 38 P CA -0.050 62.943 63.100 -0.179 0.000 0.765 38 P CB 0.398 32.047 31.700 -0.086 0.000 0.828 39 R N 2.287 122.392 120.500 -0.659 0.000 4.556 39 R HA 0.249 4.589 4.340 0.000 0.000 0.197 39 R C -0.712 175.223 176.300 -0.608 0.000 1.791 39 R CA -0.145 55.170 56.100 -1.308 0.000 1.526 39 R CB -0.320 29.511 30.300 -0.782 0.000 1.410 39 R HN 0.288 nan 8.270 nan 0.000 0.826 40 V N 1.135 120.851 119.914 -0.330 0.000 2.525 40 V HA 0.134 4.254 4.120 0.000 0.000 0.299 40 V C 0.271 176.490 176.094 0.210 0.000 1.034 40 V CA -0.987 61.312 62.300 -0.002 0.000 0.863 40 V CB 1.947 33.756 31.823 -0.024 0.000 0.999 40 V HN 0.564 nan 8.190 nan 0.000 0.423 41 S N 2.988 118.831 115.700 0.237 0.000 2.572 41 S HA 0.496 4.966 4.470 0.000 0.000 0.279 41 S C 1.220 175.894 174.600 0.124 0.000 1.341 41 S CA 0.454 58.784 58.200 0.216 0.000 1.043 41 S CB 1.088 64.370 63.200 0.137 0.000 0.887 41 S HN 2.446 nan 8.310 nan 0.000 0.516 42 G N 1.171 110.032 108.800 0.101 0.000 2.160 42 G HA2 -0.190 3.771 3.960 0.000 0.000 0.251 42 G HA3 -0.190 3.771 3.960 0.000 0.000 0.251 42 G C -0.054 174.870 174.900 0.040 0.000 1.008 42 G CA 0.187 45.322 45.100 0.058 0.000 0.724 42 G HN 0.720 nan 8.290 nan 0.000 0.514 43 I N 0.049 120.649 120.570 0.050 0.000 2.315 43 I HA 0.373 4.543 4.170 0.000 0.000 0.291 43 I C 1.385 177.491 176.117 -0.017 0.000 1.006 43 I CA -0.441 60.859 61.300 0.001 0.000 1.265 43 I CB 1.246 39.248 38.000 0.003 0.000 1.387 43 I HN 0.127 nan 8.210 nan 0.000 0.475 44 R N 2.850 123.305 120.500 -0.074 0.000 2.175 44 R HA 0.166 4.506 4.340 0.000 0.000 0.202 44 R C -0.101 176.103 176.300 -0.159 0.000 1.018 44 R CA 0.400 56.447 56.100 -0.088 0.000 1.029 44 R CB 0.560 30.812 30.300 -0.080 0.000 0.959 44 R HN 0.567 nan 8.270 nan 0.000 0.480 45 E N -0.069 119.961 120.200 -0.284 0.000 2.343 45 E HA 0.172 4.522 4.350 0.000 0.000 0.270 45 E C 0.754 177.137 176.600 -0.361 0.000 0.895 45 E CA -0.463 55.689 56.400 -0.414 0.000 0.767 45 E CB 2.007 31.141 29.700 -0.943 0.000 1.248 45 E HN -0.092 nan 8.360 nan 0.000 0.440 46 I N 0.754 121.193 120.570 -0.218 0.000 2.194 46 I HA -0.344 3.827 4.170 0.000 0.000 0.246 46 I C 2.199 178.279 176.117 -0.062 0.000 1.093 46 I CA 1.644 62.887 61.300 -0.095 0.000 1.355 46 I CB -0.422 37.569 38.000 -0.015 0.000 1.046 46 I HN 0.584 nan 8.210 nan 0.000 0.413 47 Y N 0.741 121.038 120.300 -0.005 0.000 2.497 47 Y HA -0.069 4.481 4.550 0.000 0.000 0.292 47 Y C 1.977 177.878 175.900 0.003 0.000 1.137 47 Y CA 0.581 58.680 58.100 -0.002 0.000 1.285 47 Y CB -1.221 37.236 38.460 -0.005 0.000 0.991 47 Y HN 0.187 nan 8.280 nan 0.000 0.556 48 E N 0.958 121.040 120.200 -0.197 0.000 2.208 48 E HA 0.034 4.384 4.350 0.000 0.000 0.193 48 E C 0.363 176.956 176.600 -0.011 0.000 0.988 48 E CA 0.056 56.411 56.400 -0.076 0.000 0.828 48 E CB 0.005 29.603 29.700 -0.170 0.000 0.763 48 E HN 0.415 nan 8.360 nan 0.000 0.478 49 L N 2.364 123.574 121.223 -0.021 0.000 2.485 49 L HA 0.081 4.421 4.340 0.000 0.000 0.275 49 L C -2.092 174.791 176.870 0.023 0.000 1.207 49 L CA -1.899 52.941 54.840 -0.000 0.000 0.855 49 L CB -0.089 41.968 42.059 -0.003 0.000 1.114 49 L HN -0.161 nan 8.230 nan 0.000 0.485 50 P HA -0.078 nan 4.420 nan 0.000 0.266 50 P C 0.316 177.631 177.300 0.024 0.000 1.193 50 P CA 0.154 63.267 63.100 0.022 0.000 0.770 50 P CB 0.395 32.104 31.700 0.014 0.000 0.836 51 N N 2.158 120.874 118.700 0.026 0.000 2.094 51 N HA -0.229 4.511 4.740 0.000 0.000 0.191 51 N C 1.144 176.667 175.510 0.022 0.000 1.023 51 N CA 1.336 54.402 53.050 0.027 0.000 0.857 51 N CB 0.077 38.578 38.487 0.023 0.000 1.013 51 N HN 0.398 nan 8.380 nan 0.000 0.426 52 E N 0.748 120.957 120.200 0.015 0.000 2.150 52 E HA -0.160 4.190 4.350 0.000 0.000 0.193 52 E C 1.910 178.518 176.600 0.013 0.000 0.985 52 E CA 0.889 57.295 56.400 0.009 0.000 0.814 52 E CB -0.173 29.528 29.700 0.000 0.000 0.752 52 E HN 0.601 nan 8.360 nan 0.000 0.466 53 Q N 0.250 120.058 119.800 0.013 0.000 2.187 53 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 53 Q C 2.199 178.213 176.000 0.024 0.000 0.957 53 Q CA 0.666 56.477 55.803 0.012 0.000 0.857 53 Q CB -0.005 28.735 28.738 0.002 0.000 0.929 53 Q HN 0.344 nan 8.270 nan 0.000 0.453 54 Q N 0.627 120.443 119.800 0.028 0.000 2.061 54 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 54 Q C 2.075 178.106 176.000 0.052 0.000 0.984 54 Q CA 1.354 57.180 55.803 0.038 0.000 0.846 54 Q CB -0.068 28.695 28.738 0.042 0.000 0.902 54 Q HN 0.458 nan 8.270 nan 0.000 0.421 55 Q N 0.085 119.915 119.800 0.049 0.000 2.124 55 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 55 Q C 2.131 178.189 176.000 0.096 0.000 0.977 55 Q CA 1.121 56.962 55.803 0.064 0.000 0.850 55 Q CB -0.126 28.637 28.738 0.042 0.000 0.901 55 Q HN 0.104 nan 8.270 nan 0.000 0.429 56 R N 1.008 121.554 120.500 0.077 0.000 2.075 56 R HA -0.140 4.200 4.340 0.000 0.000 0.232 56 R C 1.994 178.387 176.300 0.155 0.000 1.126 56 R CA 0.957 57.125 56.100 0.112 0.000 0.963 56 R CB -0.665 29.667 30.300 0.055 0.000 0.858 56 R HN 0.234 nan 8.270 nan 0.000 0.435 57 L N 0.295 121.576 121.223 0.097 0.000 2.042 57 L HA -0.077 4.263 4.340 0.000 0.000 0.210 57 L C 1.987 178.917 176.870 0.100 0.000 1.076 57 L CA 1.692 56.583 54.840 0.086 0.000 0.749 57 L CB -0.861 41.232 42.059 0.056 0.000 0.893 57 L HN 0.385 nan 8.230 nan 0.000 0.432 58 L N -1.067 120.218 121.223 0.104 0.000 2.012 58 L HA -0.226 4.114 4.340 0.000 0.000 0.210 58 L C 2.363 179.295 176.870 0.103 0.000 1.073 58 L CA 2.087 56.985 54.840 0.098 0.000 0.748 58 L CB -1.073 41.041 42.059 0.092 0.000 0.891 58 L HN 0.387 nan 8.230 nan 0.000 0.431 59 F N 0.774 120.740 119.950 0.026 0.000 2.095 59 F HA -0.241 4.286 4.527 0.000 0.000 0.298 59 F C 2.294 178.107 175.800 0.020 0.000 1.104 59 F CA 2.284 60.297 58.000 0.021 0.000 1.232 59 F CB -0.411 38.596 39.000 0.012 0.000 0.987 59 F HN 0.272 nan 8.300 nan 0.000 0.475 60 E N -0.619 119.544 120.200 -0.062 0.000 2.072 60 E HA -0.209 4.141 4.350 0.000 0.000 0.191 60 E C 2.406 178.901 176.600 -0.175 0.000 0.985 60 E CA 1.329 57.633 56.400 -0.160 0.000 0.801 60 E CB -0.457 29.260 29.700 0.028 0.000 0.750 60 E HN 0.413 nan 8.360 nan 0.000 0.452 61 S N 0.309 115.984 115.700 -0.043 0.000 2.356 61 S HA -0.149 4.321 4.470 0.000 0.000 0.223 61 S C 2.193 176.801 174.600 0.013 0.000 1.032 61 S CA 1.532 59.774 58.200 0.071 0.000 1.005 61 S CB -0.122 63.228 63.200 0.250 0.000 0.867 61 S HN 0.088 nan 8.310 nan 0.000 0.449 62 S N 1.126 116.799 115.700 -0.045 0.000 2.382 62 S HA 0.039 4.509 4.470 0.000 0.000 0.228 62 S C 2.179 176.699 174.600 -0.133 0.000 1.027 62 S CA 1.071 59.235 58.200 -0.060 0.000 0.991 62 S CB -0.614 62.553 63.200 -0.055 0.000 0.823 62 S HN 0.699 nan 8.310 nan 0.000 0.469 63 A N 1.237 123.886 122.820 -0.285 0.000 1.873 63 A HA -0.004 4.316 4.320 0.000 0.000 0.215 63 A C 2.105 179.585 177.584 -0.173 0.000 1.186 63 A CA 1.272 53.132 52.037 -0.294 0.000 0.616 63 A CB -0.743 17.935 19.000 -0.538 0.000 0.823 63 A HN 0.423 nan 8.150 nan 0.000 0.442 64 L N -0.168 120.946 121.223 -0.181 0.000 2.012 64 L HA -0.131 4.209 4.340 0.000 0.000 0.210 64 L C 2.591 179.424 176.870 -0.061 0.000 1.073 64 L CA 2.664 57.417 54.840 -0.145 0.000 0.748 64 L CB -0.756 41.132 42.059 -0.284 0.000 0.891 64 L HN 0.339 nan 8.230 nan 0.000 0.431 65 S N -1.049 114.640 115.700 -0.018 0.000 2.356 65 S HA -0.254 4.216 4.470 0.000 0.000 0.223 65 S C 2.070 176.697 174.600 0.045 0.000 1.032 65 S CA 1.528 59.772 58.200 0.074 0.000 1.005 65 S CB -0.369 62.909 63.200 0.129 0.000 0.867 65 S HN 0.645 nan 8.310 nan 0.000 0.449 66 E N 0.190 120.395 120.200 0.009 0.000 2.077 66 E HA 0.004 4.354 4.350 0.000 0.000 0.193 66 E C 1.174 177.779 176.600 0.009 0.000 0.989 66 E CA 0.782 57.186 56.400 0.006 0.000 0.800 66 E CB -0.567 29.125 29.700 -0.013 0.000 0.746 66 E HN 0.568 nan 8.360 nan 0.000 0.452 71 L N 0.263 121.434 121.223 -0.087 0.000 2.083 71 L HA 0.176 4.516 4.340 0.000 0.000 0.209 71 L C 1.170 177.818 176.870 -0.370 0.000 1.083 71 L CA 1.838 56.507 54.840 -0.285 0.000 0.752 71 L CB -0.192 41.584 42.059 -0.473 0.000 0.899 71 L HN 0.254 nan 8.230 nan 0.000 0.433 72 F N -0.277 119.727 119.950 0.089 0.000 2.653 72 F HA 0.427 4.954 4.527 0.000 0.000 0.304 72 F C 1.640 177.560 175.800 0.199 0.000 1.092 72 F CA 0.017 58.108 58.000 0.152 0.000 1.279 72 F CB -0.502 38.608 39.000 0.183 0.000 1.044 72 F HN 0.068 nan 8.300 nan 0.000 0.564 73 G N 1.413 110.351 108.800 0.230 0.000 2.366 73 G HA2 -0.173 3.787 3.960 0.000 0.000 0.299 73 G HA3 -0.173 3.787 3.960 0.000 0.000 0.299 73 G C 0.730 175.776 174.900 0.244 0.000 1.020 73 G CA 0.016 45.233 45.100 0.195 0.000 1.026 73 G HN 0.721 nan 8.290 nan 0.000 0.512 74 G N -1.059 107.803 108.800 0.103 0.000 2.572 74 G HA2 0.485 4.446 3.960 0.000 0.000 0.261 74 G HA3 0.485 4.446 3.960 0.000 0.000 0.261 74 G C 0.584 175.415 174.900 -0.116 0.000 1.197 74 G CA 0.208 45.204 45.100 -0.173 0.000 0.870 74 G HN 0.161 nan 8.290 nan 0.000 0.548 75 D N -0.796 119.469 120.400 -0.226 0.000 2.262 75 D HA 0.142 4.782 4.640 0.000 0.000 0.212 75 D C 0.927 177.197 176.300 -0.050 0.000 0.964 75 D CA 0.983 54.905 54.000 -0.130 0.000 0.875 75 D CB 0.547 41.202 40.800 -0.242 0.000 0.996 75 D HN 0.287 nan 8.370 nan 0.000 0.497 79 V N 1.292 121.170 119.914 -0.060 0.000 2.588 79 V HA 0.959 5.080 4.120 0.000 0.000 0.304 79 V C -0.609 175.464 176.094 -0.035 0.000 1.042 79 V CA -0.394 61.839 62.300 -0.111 0.000 0.877 79 V CB 1.437 33.175 31.823 -0.141 0.000 0.996 79 V HN 0.829 nan 8.190 nan 0.000 0.425 80 A N 3.533 126.349 122.820 -0.007 0.000 2.566 80 A HA 0.939 5.260 4.320 0.000 0.000 0.297 80 A C -0.803 176.768 177.584 -0.022 0.000 1.059 80 A CA -0.165 51.874 52.037 0.002 0.000 0.691 80 A CB 1.870 20.871 19.000 0.001 0.000 1.282 80 A HN 1.579 nan 8.150 nan 0.000 0.401 81 A N 1.866 124.621 122.820 -0.108 0.000 2.310 81 A HA 0.695 5.016 4.320 0.000 0.000 0.304 81 A C -0.052 177.409 177.584 -0.205 0.000 1.231 81 A CA -0.376 51.557 52.037 -0.174 0.000 0.799 81 A CB 0.006 18.918 19.000 -0.146 0.000 1.162 81 A HN 0.851 nan 8.150 nan 0.000 0.486 82 L N 2.445 123.512 121.223 -0.260 0.000 3.076 82 L HA 0.528 4.868 4.340 0.000 0.000 0.173 82 L C 1.694 178.441 176.870 -0.204 0.000 1.343 82 L CA 0.258 54.935 54.840 -0.272 0.000 0.894 82 L CB -0.389 41.413 42.059 -0.429 0.000 1.372 82 L HN 1.046 nan 8.230 nan 0.000 0.565 83 G N 1.734 110.431 108.800 -0.170 0.000 2.198 83 G HA2 -0.226 3.735 3.960 0.000 0.000 0.257 83 G HA3 -0.226 3.735 3.960 0.000 0.000 0.257 83 G C -0.017 174.855 174.900 -0.047 0.000 1.042 83 G CA 0.074 45.131 45.100 -0.071 0.000 0.791 83 G HN 0.297 nan 8.290 nan 0.000 0.502 87 P HA -0.040 nan 4.420 nan 0.000 0.236 87 P C 0.443 177.752 177.300 0.014 0.000 1.177 87 P CA 0.366 63.456 63.100 -0.018 0.000 0.773 87 P CB 0.591 32.301 31.700 0.017 0.000 0.878 88 Q N 0.995 120.807 119.800 0.021 0.000 2.281 88 Q HA 0.177 4.517 4.340 0.000 0.000 0.267 88 Q C -0.274 175.831 176.000 0.174 0.000 1.053 88 Q CA -0.742 55.120 55.803 0.099 0.000 0.905 88 Q CB 0.174 28.979 28.738 0.111 0.000 1.195 88 Q HN -0.058 nan 8.270 nan 0.000 0.398 89 L N 7.104 128.393 121.223 0.111 0.000 2.601 89 L HA -0.015 4.325 4.340 0.000 0.000 0.277 89 L C -0.894 176.066 176.870 0.151 0.000 1.219 89 L CA 1.066 55.941 54.840 0.058 0.000 0.915 89 L CB 0.030 42.087 42.059 -0.002 0.000 1.160 89 L HN 0.708 nan 8.230 nan 0.000 0.494 90 H N 4.115 123.147 119.070 -0.063 0.000 2.954 90 H HA 0.455 5.011 4.556 0.000 0.000 0.361 90 H C -1.734 173.506 175.328 -0.147 0.000 1.122 90 H CA -1.278 54.720 56.048 -0.084 0.000 1.217 90 H CB 0.763 30.466 29.762 -0.100 0.000 1.776 90 H HN 0.491 nan 8.280 nan 0.000 0.533 91 L N 4.216 125.409 121.223 -0.049 0.000 2.287 91 L HA 0.233 4.573 4.340 0.000 0.000 0.287 91 L C 0.265 177.115 176.870 -0.033 0.000 1.022 91 L CA -0.336 54.448 54.840 -0.093 0.000 0.814 91 L CB 0.825 42.897 42.059 0.021 0.000 1.217 91 L HN 0.603 nan 8.230 nan 0.000 0.420 92 H N 3.096 122.203 119.070 0.061 0.000 2.610 92 H HA 0.314 4.870 4.556 0.001 0.000 0.336 92 H C -0.746 174.494 175.328 -0.145 0.000 1.087 92 H CA -0.163 56.016 56.048 0.219 0.000 1.405 92 H CB 0.803 30.784 29.762 0.365 0.000 1.460 92 H HN 0.509 nan 8.280 nan 0.000 0.538 93 H N 2.659 121.896 119.070 0.278 0.000 2.970 93 H HA 0.377 4.934 4.556 0.001 0.000 0.315 93 H C -0.275 175.073 175.328 0.034 0.000 0.992 93 H CA -0.336 55.784 56.048 0.120 0.000 1.363 93 H CB 0.769 30.605 29.762 0.124 0.000 1.532 93 H HN 0.433 nan 8.280 nan 0.000 0.514 94 I N 3.190 123.710 120.570 -0.083 0.000 2.418 94 I HA 0.254 4.425 4.170 0.000 0.000 0.287 94 I C -0.313 175.698 176.117 -0.177 0.000 1.008 94 I CA -1.146 59.997 61.300 -0.261 0.000 1.104 94 I CB 1.976 39.523 38.000 -0.754 0.000 1.264 94 I HN 0.257 nan 8.210 nan 0.000 0.438 95 V N 6.793 126.641 119.914 -0.110 0.000 2.508 95 V HA 0.323 4.443 4.120 0.000 0.000 0.281 95 V C 0.382 176.337 176.094 -0.231 0.000 1.041 95 V CA -0.393 61.805 62.300 -0.171 0.000 1.016 95 V CB 0.518 32.240 31.823 -0.168 0.000 0.984 95 V HN 0.600 nan 8.190 nan 0.000 0.478 96 R N 3.633 123.965 120.500 -0.280 0.000 2.732 96 R HA 0.629 4.969 4.340 0.000 0.000 0.278 96 R C -1.412 174.618 176.300 -0.450 0.000 0.976 96 R CA -0.721 55.296 56.100 -0.138 0.000 0.963 96 R CB 1.775 32.173 30.300 0.164 0.000 1.150 96 R HN 0.620 nan 8.270 nan 0.000 0.478 97 Y N -0.116 120.147 120.300 -0.062 0.000 2.477 97 Y HA 0.264 4.814 4.550 0.000 0.000 0.347 97 Y C 0.412 175.823 175.900 -0.814 0.000 0.981 97 Y CA -0.937 56.959 58.100 -0.339 0.000 1.033 97 Y CB 1.683 40.042 38.460 -0.169 0.000 1.245 97 Y HN 0.293 nan 8.280 nan 0.000 0.455 98 Q N 1.303 120.444 119.800 -1.097 0.000 2.308 98 Q HA 0.159 4.500 4.340 0.000 0.000 0.313 98 Q C 1.003 176.631 176.000 -0.619 0.000 1.075 98 Q CA 1.545 56.465 55.803 -1.471 0.000 0.995 98 Q CB 0.192 28.503 28.738 -0.713 0.000 1.107 98 Q HN 1.104 nan 8.270 nan 0.000 0.380 99 G N 2.657 111.243 108.800 -0.357 0.000 2.162 99 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 99 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 99 G C -0.082 174.874 174.900 0.094 0.000 0.976 99 G CA 0.373 45.494 45.100 0.035 0.000 0.655 99 G HN 0.848 nan 8.290 nan 0.000 0.533 100 D N 0.288 120.783 120.400 0.158 0.000 2.352 100 D HA 0.398 5.038 4.640 0.000 0.000 0.238 100 D C -2.331 174.128 176.300 0.265 0.000 1.286 100 D CA -1.673 52.453 54.000 0.210 0.000 0.923 100 D CB -0.166 40.860 40.800 0.377 0.000 1.146 100 D HN 0.171 nan 8.370 nan 0.000 0.471 101 P HA 0.227 nan 4.420 nan 0.000 0.261 101 P C -0.004 177.584 177.300 0.479 0.000 1.203 101 P CA 1.459 64.689 63.100 0.216 0.000 0.767 101 P CB 0.714 32.385 31.700 -0.049 0.000 0.785 102 A N 3.341 126.340 122.820 0.298 0.000 3.688 102 A HA -0.152 4.168 4.320 0.000 0.000 0.233 102 A C 0.452 178.145 177.584 0.182 0.000 0.905 102 A CA -0.012 52.151 52.037 0.211 0.000 1.744 102 A CB -2.510 16.592 19.000 0.170 0.000 0.863 102 A HN 0.592 nan 8.150 nan 0.000 0.743 103 W N 3.261 124.614 121.300 0.089 0.000 2.347 103 W HA 0.328 4.989 4.660 0.000 0.000 0.333 103 W C -1.835 174.698 176.519 0.024 0.000 1.383 103 W CA 0.344 57.715 57.345 0.043 0.000 1.283 103 W CB 0.720 30.220 29.460 0.067 0.000 1.253 103 W HN 0.370 nan 8.180 nan 0.000 0.563 104 P HA 0.127 nan 4.420 nan 0.000 0.266 104 P C 0.615 177.607 177.300 -0.514 0.000 1.381 104 P CA 0.097 62.623 63.100 -0.957 0.000 0.940 104 P CB 0.463 31.552 31.700 -1.018 0.000 1.435 105 G N 2.397 111.041 108.800 -0.260 0.000 2.621 105 G HA2 0.372 4.332 3.960 0.000 0.000 0.271 105 G HA3 0.372 4.332 3.960 0.000 0.000 0.271 105 G C -2.507 172.254 174.900 -0.231 0.000 1.236 105 G CA -1.153 43.830 45.100 -0.196 0.000 0.958 105 G HN 0.031 nan 8.290 nan 0.000 0.512 106 P HA 0.101 nan 4.420 nan 0.000 0.274 106 P C 1.210 178.229 177.300 -0.469 0.000 1.237 106 P CA -0.210 62.694 63.100 -0.326 0.000 0.793 106 P CB 1.437 33.117 31.700 -0.034 0.000 0.977 107 V N -2.049 117.279 119.914 -0.975 0.000 2.649 107 V HA 0.076 4.196 4.120 0.000 0.000 0.248 107 V C 0.689 176.382 176.094 -0.668 0.000 1.054 107 V CA 0.234 61.843 62.300 -1.153 0.000 1.073 107 V CB -1.205 29.288 31.823 -2.217 0.000 0.699 107 V HN 0.338 nan 8.190 nan 0.000 0.463 108 W N 1.877 122.972 121.300 -0.342 0.000 2.489 108 W HA 0.478 5.138 4.660 0.000 0.000 0.327 108 W C 1.401 177.890 176.519 -0.050 0.000 1.436 108 W CA 0.992 58.255 57.345 -0.137 0.000 1.315 108 W CB -0.495 28.877 29.460 -0.146 0.000 1.373 108 W HN 0.559 nan 8.180 nan 0.000 0.557 109 G N 2.188 111.113 108.800 0.209 0.000 2.195 109 G HA2 -0.418 3.542 3.960 0.000 0.000 0.246 109 G HA3 -0.418 3.542 3.960 0.000 0.000 0.246 109 G C 1.243 176.221 174.900 0.130 0.000 0.984 109 G CA 0.551 45.745 45.100 0.155 0.000 0.633 109 G HN 0.469 nan 8.290 nan 0.000 0.525 110 K N 0.090 120.571 120.400 0.135 0.000 2.057 110 K HA 0.169 4.489 4.320 0.000 0.000 0.206 110 K C 1.116 177.809 176.600 0.155 0.000 1.050 110 K CA 1.966 58.339 56.287 0.143 0.000 0.935 110 K CB -0.028 32.586 32.500 0.190 0.000 0.715 110 K HN 0.565 nan 8.250 nan 0.000 0.439 111 Q N -1.088 118.828 119.800 0.193 0.000 2.575 111 Q HA 0.372 4.712 4.340 0.000 0.000 0.290 111 Q C -2.665 173.423 176.000 0.147 0.000 0.963 111 Q CA -2.206 53.687 55.803 0.150 0.000 0.783 111 Q CB 2.143 30.967 28.738 0.143 0.000 1.467 111 Q HN -0.046 nan 8.270 nan 0.000 0.402 112 P HA 0.141 nan 4.420 nan 0.000 0.269 112 P C -2.554 174.801 177.300 0.093 0.000 1.215 112 P CA -0.860 62.292 63.100 0.087 0.000 0.780 112 P CB -0.079 31.652 31.700 0.052 0.000 0.898 113 P HA 0.063 nan 4.420 nan 0.000 0.274 113 P C -0.953 176.363 177.300 0.028 0.000 1.231 113 P CA 0.042 63.194 63.100 0.086 0.000 0.790 113 P CB 0.634 32.380 31.700 0.075 0.000 0.951 114 V N 4.627 124.535 119.914 -0.010 0.000 2.334 114 V HA 0.267 4.387 4.120 0.000 0.000 0.281 114 V C -1.931 174.131 176.094 -0.053 0.000 1.016 114 V CA -2.076 60.194 62.300 -0.050 0.000 0.832 114 V CB 1.193 32.952 31.823 -0.107 0.000 0.999 114 V HN 0.567 nan 8.190 nan 0.000 0.439 115 P HA 0.118 nan 4.420 nan 0.000 0.271 115 P C -0.793 176.543 177.300 0.061 0.000 1.218 115 P CA -0.201 62.946 63.100 0.079 0.000 0.780 115 P CB 0.500 32.258 31.700 0.097 0.000 0.901 116 Y N 0.608 120.967 120.300 0.099 0.000 2.610 116 Y HA 0.047 4.598 4.550 0.001 0.000 0.332 116 Y C 1.977 177.908 175.900 0.051 0.000 1.201 116 Y CA 0.599 58.746 58.100 0.079 0.000 1.465 116 Y CB -0.176 38.347 38.460 0.105 0.000 1.283 116 Y HN 0.362 nan 8.280 nan 0.000 0.563 117 T N -0.929 113.704 114.554 0.133 0.000 2.766 117 T HA 0.080 4.431 4.350 0.000 0.000 0.295 117 T C 1.013 175.761 174.700 0.080 0.000 1.024 117 T CA -0.547 61.603 62.100 0.084 0.000 1.018 117 T CB 0.777 69.671 68.868 0.044 0.000 1.002 117 T HN 0.757 nan 8.240 nan 0.000 0.532 118 E N 0.264 120.482 120.200 0.030 0.000 2.110 118 E HA -0.149 4.201 4.350 0.000 0.000 0.193 118 E C 2.208 178.812 176.600 0.005 0.000 0.988 118 E CA 1.017 57.411 56.400 -0.009 0.000 0.804 118 E CB 0.020 29.711 29.700 -0.015 0.000 0.745 118 E HN 0.628 nan 8.360 nan 0.000 0.458 119 E N 1.071 121.286 120.200 0.025 0.000 2.051 119 E HA -0.203 4.148 4.350 0.000 0.000 0.192 119 E C 2.090 178.727 176.600 0.061 0.000 0.991 119 E CA 1.139 57.558 56.400 0.031 0.000 0.799 119 E CB -0.262 29.454 29.700 0.027 0.000 0.748 119 E HN 0.375 nan 8.360 nan 0.000 0.449 120 Q N 0.438 120.301 119.800 0.106 0.000 2.084 120 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 120 Q C 2.310 178.453 176.000 0.237 0.000 0.978 120 Q CA 1.491 57.414 55.803 0.199 0.000 0.844 120 Q CB -0.159 28.728 28.738 0.247 0.000 0.898 120 Q HN 0.321 nan 8.270 nan 0.000 0.426 121 Q N 0.250 120.140 119.800 0.150 0.000 2.061 121 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 121 Q C 2.012 177.974 176.000 -0.063 0.000 0.984 121 Q CA 1.482 57.242 55.803 -0.073 0.000 0.846 121 Q CB -0.156 28.445 28.738 -0.228 0.000 0.902 121 Q HN 0.394 nan 8.270 nan 0.000 0.421 122 A N -0.013 122.790 122.820 -0.028 0.000 1.933 122 A HA -0.145 4.176 4.320 0.000 0.000 0.218 122 A C 2.249 179.839 177.584 0.010 0.000 1.175 122 A CA 1.682 53.708 52.037 -0.019 0.000 0.628 122 A CB -0.553 18.439 19.000 -0.013 0.000 0.814 122 A HN 0.428 nan 8.150 nan 0.000 0.444 123 S N -0.454 115.270 115.700 0.041 0.000 2.348 123 S HA -0.127 4.343 4.470 0.000 0.000 0.221 123 S C 1.917 176.564 174.600 0.078 0.000 1.033 123 S CA 1.472 59.708 58.200 0.059 0.000 1.010 123 S CB -0.477 62.772 63.200 0.082 0.000 0.891 123 S HN 0.337 nan 8.310 nan 0.000 0.442 124 V N 2.039 122.022 119.914 0.114 0.000 2.343 124 V HA -0.180 3.940 4.120 0.000 0.000 0.247 124 V C 2.383 178.535 176.094 0.097 0.000 1.051 124 V CA 1.863 64.261 62.300 0.163 0.000 1.036 124 V CB -0.537 31.394 31.823 0.179 0.000 0.654 124 V HN 0.434 nan 8.190 nan 0.000 0.451 125 K N 0.314 120.733 120.400 0.031 0.000 2.057 125 K HA -0.166 4.155 4.320 0.000 0.000 0.207 125 K C 2.167 178.778 176.600 0.017 0.000 1.049 125 K CA 1.564 57.860 56.287 0.013 0.000 0.931 125 K CB -0.344 32.144 32.500 -0.019 0.000 0.714 125 K HN 0.416 nan 8.250 nan 0.000 0.440 126 A N 1.373 124.202 122.820 0.014 0.000 1.902 126 A HA -0.163 4.157 4.320 0.000 0.000 0.217 126 A C 1.882 179.467 177.584 0.001 0.000 1.181 126 A CA 1.680 53.721 52.037 0.006 0.000 0.623 126 A CB -0.370 18.634 19.000 0.005 0.000 0.818 126 A HN 0.318 nan 8.150 nan 0.000 0.443 127 K N -0.583 119.819 120.400 0.003 0.000 2.147 127 K HA 0.019 4.340 4.320 0.000 0.000 0.205 127 K C 1.491 178.063 176.600 -0.048 0.000 1.049 127 K CA 1.069 57.334 56.287 -0.036 0.000 0.936 127 K CB -0.269 32.192 32.500 -0.065 0.000 0.722 127 K HN 0.440 nan 8.250 nan 0.000 0.446 128 L N 0.592 121.815 121.223 0.001 0.000 2.554 128 L HA -0.069 4.271 4.340 0.000 0.000 0.226 128 L C 2.356 179.229 176.870 0.005 0.000 1.137 128 L CA 0.180 55.028 54.840 0.014 0.000 0.863 128 L CB -0.032 42.074 42.059 0.078 0.000 0.985 128 L HN 0.133 nan 8.230 nan 0.000 0.451 129 Q N 1.007 120.808 119.800 0.000 0.000 2.061 129 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 129 Q C -0.669 175.329 176.000 -0.003 0.000 0.984 129 Q CA 1.980 57.784 55.803 0.001 0.000 0.846 129 Q CB -0.932 27.806 28.738 0.000 0.000 0.902 129 Q HN 0.219 nan 8.270 nan 0.000 0.421 130 P HA -0.158 nan 4.420 nan 0.000 0.215 130 P C 1.161 178.456 177.300 -0.008 0.000 1.153 130 P CA 0.937 64.031 63.100 -0.010 0.000 0.853 130 P CB -0.115 31.575 31.700 -0.018 0.000 0.788 131 L N -0.859 120.355 121.223 -0.014 0.000 2.056 131 L HA -0.096 4.245 4.340 0.000 0.000 0.207 131 L C 2.152 179.017 176.870 -0.009 0.000 1.078 131 L CA 1.747 56.577 54.840 -0.016 0.000 0.749 131 L CB -1.413 40.634 42.059 -0.020 0.000 0.901 131 L HN -0.126 nan 8.230 nan 0.000 0.433 132 L N -0.846 120.376 121.223 -0.001 0.000 2.131 132 L HA -0.188 4.152 4.340 0.000 0.000 0.210 132 L C 2.395 179.272 176.870 0.012 0.000 1.092 132 L CA 1.210 56.052 54.840 0.004 0.000 0.759 132 L CB -0.662 41.403 42.059 0.010 0.000 0.903 132 L HN 0.375 nan 8.230 nan 0.000 0.435 133 E N 0.136 120.344 120.200 0.013 0.000 2.150 133 E HA -0.226 4.124 4.350 0.000 0.000 0.193 133 E C 1.886 178.505 176.600 0.033 0.000 0.985 133 E CA 0.847 57.258 56.400 0.020 0.000 0.814 133 E CB -0.020 29.689 29.700 0.014 0.000 0.752 133 E HN 0.586 nan 8.360 nan 0.000 0.466 134 Q N 0.009 119.828 119.800 0.032 0.000 2.482 134 Q HA 0.038 4.378 4.340 0.000 0.000 0.209 134 Q C 1.417 177.477 176.000 0.099 0.000 0.961 134 Q CA 0.321 56.160 55.803 0.059 0.000 0.945 134 Q CB 0.268 29.030 28.738 0.040 0.000 1.012 134 Q HN 0.310 nan 8.270 nan 0.000 0.515 135 L N -0.446 120.820 121.223 0.071 0.000 2.640 135 L HA 0.311 4.651 4.340 0.000 0.000 0.230 135 L C 0.929 177.866 176.870 0.112 0.000 1.123 135 L CA -0.541 54.361 54.840 0.104 0.000 0.900 135 L CB 0.001 42.077 42.059 0.028 0.000 1.146 135 L HN 0.047 nan 8.230 nan 0.000 0.484 136 A N 0.000 122.867 122.820 0.079 0.000 2.254 136 A HA 0.000 4.320 4.320 0.000 0.000 0.244 136 A CA 0.000 52.068 52.037 0.051 0.000 0.836 136 A CB 0.000 19.020 19.000 0.034 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486