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 3kad_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMAKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.891 176.870 0.034 0.000 1.165 7 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 7 L CB 0.000 42.090 42.059 0.052 0.000 0.961 8 P HA 0.318 nan 4.420 nan 0.000 0.273 8 P C -2.613 174.821 177.300 0.223 0.000 1.250 8 P CA -1.090 62.087 63.100 0.128 0.000 0.793 8 P CB -0.200 31.577 31.700 0.127 0.000 1.011 9 P HA 0.026 nan 4.420 nan 0.000 0.260 9 P C 0.920 178.166 177.300 -0.091 0.000 1.172 9 P CA 1.693 64.816 63.100 0.038 0.000 0.760 9 P CB -0.099 31.613 31.700 0.022 0.000 0.773 10 G N 1.093 109.755 108.800 -0.230 0.000 2.258 10 G HA2 -0.225 3.735 3.960 0.001 0.000 0.233 10 G HA3 -0.225 3.735 3.960 0.001 0.000 0.233 10 G C -0.349 174.116 174.900 -0.725 0.000 1.006 10 G CA -0.621 44.064 45.100 -0.692 0.000 0.620 10 G HN 0.421 nan 8.290 nan 0.000 0.511 11 W N 1.966 123.083 121.300 -0.304 0.000 2.315 11 W HA 0.683 5.344 4.660 0.002 0.000 0.316 11 W C 0.304 176.672 176.519 -0.251 0.000 1.211 11 W CA -0.458 56.724 57.345 -0.270 0.000 1.201 11 W CB 0.907 30.284 29.460 -0.139 0.000 1.184 11 W HN -0.011 nan 8.180 nan 0.000 0.544 12 E N 2.171 122.294 120.200 -0.128 0.000 2.317 12 E HA 0.248 4.599 4.350 0.001 0.000 0.270 12 E C -1.209 175.341 176.600 -0.084 0.000 0.885 12 E CA -1.339 54.963 56.400 -0.163 0.000 0.760 12 E CB 2.375 31.829 29.700 -0.411 0.000 1.227 12 E HN 0.325 nan 8.360 nan 0.000 0.434 13 K N 0.756 121.120 120.400 -0.060 0.000 2.174 13 K HA 0.645 4.966 4.320 0.001 0.000 0.275 13 K C -0.864 175.597 176.600 -0.232 0.000 1.015 13 K CA -0.186 55.928 56.287 -0.287 0.000 0.933 13 K CB 0.915 33.287 32.500 -0.214 0.000 1.025 13 K HN 0.594 nan 8.250 nan 0.000 0.463 14 A N 3.004 125.567 122.820 -0.430 0.000 2.583 14 A HA 0.600 4.921 4.320 0.001 0.000 0.289 14 A C -1.686 175.742 177.584 -0.261 0.000 1.151 14 A CA -0.903 50.939 52.037 -0.326 0.000 0.695 14 A CB 1.422 20.165 19.000 -0.429 0.000 1.290 14 A HN 0.696 nan 8.150 nan 0.000 0.419 15 M N 1.310 120.901 119.600 -0.016 0.000 2.205 15 M HA 0.545 5.025 4.480 0.001 0.000 0.344 15 M C 0.165 176.668 176.300 0.338 0.000 1.085 15 M CA -0.496 54.884 55.300 0.133 0.000 1.001 15 M CB 1.210 33.863 32.600 0.088 0.000 1.626 15 M HN 0.921 nan 8.290 nan 0.000 0.442 16 S N 4.810 120.771 115.700 0.436 0.000 2.549 16 S HA 0.291 4.761 4.470 0.001 0.000 0.279 16 S C 1.093 175.806 174.600 0.189 0.000 1.321 16 S CA -0.196 58.211 58.200 0.344 0.000 1.054 16 S CB 0.506 63.983 63.200 0.462 0.000 0.899 16 S HN 0.923 nan 8.310 nan 0.000 0.497 17 R N 3.100 123.665 120.500 0.108 0.000 2.161 17 R HA 0.092 4.433 4.340 0.001 0.000 0.213 17 R C 2.119 178.457 176.300 0.064 0.000 1.055 17 R CA 1.112 57.255 56.100 0.072 0.000 0.996 17 R CB -0.838 29.484 30.300 0.037 0.000 0.901 17 R HN 0.537 nan 8.270 nan 0.000 0.456 18 S N 1.010 116.754 115.700 0.074 0.000 2.345 18 S HA -0.089 4.381 4.470 0.001 0.000 0.219 18 S C 1.901 176.543 174.600 0.070 0.000 1.031 18 S CA 1.510 59.751 58.200 0.068 0.000 0.984 18 S CB -0.071 63.174 63.200 0.075 0.000 0.874 18 S HN 0.637 nan 8.310 nan 0.000 0.451 19 S N -0.914 114.847 115.700 0.102 0.000 2.517 19 S HA 0.407 4.877 4.470 0.001 0.000 0.214 19 S C 1.534 176.169 174.600 0.058 0.000 0.991 19 S CA 0.800 59.034 58.200 0.055 0.000 0.906 19 S CB 0.297 63.500 63.200 0.005 0.000 0.789 19 S HN 1.021 nan 8.310 nan 0.000 0.513 20 G N 1.506 110.365 108.800 0.097 0.000 2.184 20 G HA2 -0.281 3.680 3.960 0.001 0.000 0.264 20 G HA3 -0.281 3.680 3.960 0.001 0.000 0.264 20 G C 0.170 175.140 174.900 0.116 0.000 0.975 20 G CA 0.129 45.284 45.100 0.091 0.000 0.642 20 G HN 0.562 nan 8.290 nan 0.000 0.536 21 R N -0.149 120.447 120.500 0.160 0.000 2.490 21 R HA 0.492 4.832 4.340 0.001 0.000 0.278 21 R C 0.708 177.216 176.300 0.347 0.000 1.069 21 R CA -0.548 55.668 56.100 0.193 0.000 1.080 21 R CB 1.199 31.542 30.300 0.071 0.000 1.030 21 R HN 0.069 nan 8.270 nan 0.000 0.491 22 V N 4.190 124.253 119.914 0.248 0.000 2.843 22 V HA 0.036 4.156 4.120 0.001 0.000 0.305 22 V C -0.231 176.075 176.094 0.354 0.000 1.065 22 V CA 0.551 62.941 62.300 0.150 0.000 1.116 22 V CB 0.218 32.038 31.823 -0.005 0.000 0.968 22 V HN 0.714 nan 8.190 nan 0.000 0.487 23 Y N 3.192 123.490 120.300 -0.005 0.000 2.805 23 Y HA 0.806 5.357 4.550 0.001 0.000 0.323 23 Y C -1.646 174.100 175.900 -0.257 0.000 1.279 23 Y CA -1.777 56.307 58.100 -0.026 0.000 1.103 23 Y CB 1.571 39.868 38.460 -0.272 0.000 1.324 23 Y HN 0.412 nan 8.280 nan 0.000 0.498 24 Y N 1.582 121.958 120.300 0.125 0.000 2.442 24 Y HA 0.591 5.142 4.550 0.001 0.000 0.344 24 Y C -0.968 175.232 175.900 0.500 0.000 0.976 24 Y CA -1.206 56.997 58.100 0.172 0.000 1.040 24 Y CB 2.107 40.631 38.460 0.107 0.000 1.228 24 Y HN 0.672 nan 8.280 nan 0.000 0.451 25 F N 0.797 120.977 119.950 0.385 0.000 2.613 25 F HA 0.633 5.161 4.527 0.001 0.000 0.310 25 F C -1.611 174.162 175.800 -0.044 0.000 1.085 25 F CA -1.105 57.037 58.000 0.236 0.000 0.945 25 F CB 1.827 40.948 39.000 0.201 0.000 1.298 25 F HN 0.379 nan 8.300 nan 0.000 0.455 26 N N 1.293 119.669 118.700 -0.540 0.000 2.442 26 N HA 0.175 4.916 4.740 0.001 0.000 0.274 26 N C -0.107 175.143 175.510 -0.433 0.000 1.002 26 N CA -0.391 52.082 53.050 -0.962 0.000 0.910 26 N CB 0.881 38.370 38.487 -1.663 0.000 1.244 26 N HN 1.019 nan 8.380 nan 0.000 0.492 27 H N 2.702 121.611 119.070 -0.269 0.000 2.551 27 H HA 0.250 4.807 4.556 0.001 0.000 0.266 27 H C 1.210 176.513 175.328 -0.042 0.000 0.977 27 H CA 0.557 56.606 56.048 0.001 0.000 1.163 27 H CB 0.203 30.009 29.762 0.073 0.000 1.381 27 H HN 0.490 nan 8.280 nan 0.000 0.581 28 I N 0.603 120.989 120.570 -0.307 0.000 2.585 28 I HA -0.070 4.101 4.170 0.001 0.000 0.254 28 I C 1.877 177.922 176.117 -0.121 0.000 1.129 28 I CA 1.322 62.535 61.300 -0.145 0.000 1.455 28 I CB 0.071 37.952 38.000 -0.198 0.000 1.111 28 I HN 0.480 nan 8.210 nan 0.000 0.433 29 T N -3.700 110.724 114.554 -0.216 0.000 3.040 29 T HA 0.200 4.550 4.350 0.001 0.000 0.250 29 T C 0.731 175.382 174.700 -0.082 0.000 1.058 29 T CA 0.034 62.041 62.100 -0.156 0.000 0.988 29 T CB -0.406 68.329 68.868 -0.222 0.000 0.993 29 T HN 0.339 nan 8.240 nan 0.000 0.519 30 N N 0.889 119.558 118.700 -0.052 0.000 2.713 30 N HA -0.162 4.578 4.740 0.001 0.000 0.251 30 N C 0.136 175.664 175.510 0.030 0.000 1.117 30 N CA 0.071 53.149 53.050 0.048 0.000 0.770 30 N CB -1.349 37.204 38.487 0.109 0.000 1.137 30 N HN 0.799 nan 8.380 nan 0.000 0.566 31 A N 0.707 123.485 122.820 -0.070 0.000 2.407 31 A HA 0.608 4.929 4.320 0.001 0.000 0.248 31 A C 0.619 178.275 177.584 0.120 0.000 1.082 31 A CA 0.583 52.621 52.037 0.001 0.000 0.785 31 A CB 0.575 19.555 19.000 -0.032 0.000 1.020 31 A HN 0.456 nan 8.150 nan 0.000 0.489 32 S N 1.023 116.850 115.700 0.212 0.000 2.541 32 S HA 0.732 5.203 4.470 0.001 0.000 0.271 32 S C -1.049 173.685 174.600 0.223 0.000 1.133 32 S CA -0.674 57.717 58.200 0.318 0.000 0.876 32 S CB 1.555 64.895 63.200 0.234 0.000 1.105 32 S HN 1.262 nan 8.310 nan 0.000 0.470 33 Q N 0.588 120.547 119.800 0.265 0.000 2.527 33 Q HA 0.366 4.707 4.340 0.001 0.000 0.280 33 Q C -0.967 175.117 176.000 0.140 0.000 0.977 33 Q CA -1.140 54.736 55.803 0.121 0.000 0.837 33 Q CB 0.302 29.166 28.738 0.208 0.000 1.454 33 Q HN 0.709 nan 8.270 nan 0.000 0.387 34 W N 0.843 122.314 121.300 0.285 0.000 2.388 34 W HA -0.018 4.643 4.660 0.002 0.000 0.294 34 W C 0.186 176.890 176.519 0.309 0.000 1.212 34 W CA 0.463 57.983 57.345 0.291 0.000 1.271 34 W CB 0.291 29.857 29.460 0.177 0.000 1.126 34 W HN 0.593 nan 8.180 nan 0.000 0.535 35 E N 0.655 121.079 120.200 0.373 0.000 2.354 35 E HA 0.107 4.458 4.350 0.001 0.000 0.269 35 E C 0.088 176.580 176.600 -0.180 0.000 1.036 35 E CA -0.475 56.008 56.400 0.139 0.000 0.876 35 E CB 0.399 30.126 29.700 0.045 0.000 1.009 35 E HN -0.088 nan 8.360 nan 0.000 0.416 36 R N 3.830 124.073 120.500 -0.428 0.000 2.489 36 R HA 0.104 4.444 4.340 0.001 0.000 0.287 36 R C -1.958 173.868 176.300 -0.791 0.000 1.053 36 R CA -1.264 54.173 56.100 -1.105 0.000 1.036 36 R CB 0.210 30.067 30.300 -0.739 0.000 0.966 36 R HN 0.371 nan 8.270 nan 0.000 0.432 37 P HA 0.046 nan 4.420 nan 0.000 0.271 37 P C -0.994 175.970 177.300 -0.560 0.000 1.216 37 P CA 0.142 62.689 63.100 -0.922 0.000 0.776 37 P CB 1.284 31.947 31.700 -1.728 0.000 0.881 52 P HA 0.229 nan 4.420 nan 0.000 0.272 52 P C 0.216 177.649 177.300 0.221 0.000 1.223 52 P CA -0.111 63.057 63.100 0.114 0.000 0.784 52 P CB 1.332 33.049 31.700 0.028 0.000 0.923 53 A N 3.054 125.957 122.820 0.138 0.000 1.929 53 A HA -0.028 4.293 4.320 0.001 0.000 0.216 53 A C 1.106 178.827 177.584 0.229 0.000 1.176 53 A CA 0.973 53.094 52.037 0.141 0.000 0.628 53 A CB -0.171 18.866 19.000 0.063 0.000 0.816 53 A HN 0.650 nan 8.150 nan 0.000 0.444 54 R N -1.532 119.043 120.500 0.124 0.000 2.725 54 R HA 0.538 4.879 4.340 0.001 0.000 0.277 54 R C -1.325 174.803 176.300 -0.287 0.000 0.987 54 R CA -0.363 55.730 56.100 -0.012 0.000 0.901 54 R CB 2.589 32.865 30.300 -0.039 0.000 1.207 54 R HN 0.233 nan 8.270 nan 0.000 0.463 55 V N -1.167 118.347 119.914 -0.666 0.000 2.914 55 V HA 0.675 4.796 4.120 0.001 0.000 0.314 55 V C -0.752 174.912 176.094 -0.717 0.000 1.084 55 V CA -1.119 60.727 62.300 -0.757 0.000 0.963 55 V CB 2.107 33.280 31.823 -1.084 0.000 1.025 55 V HN 0.745 nan 8.190 nan 0.000 0.432 56 R N 1.403 121.659 120.500 -0.407 0.000 2.387 56 R HA 0.791 5.132 4.340 0.001 0.000 0.314 56 R C -1.432 174.806 176.300 -0.103 0.000 0.958 56 R CA -0.160 55.816 56.100 -0.206 0.000 0.846 56 R CB 1.339 31.582 30.300 -0.095 0.000 1.147 56 R HN 1.003 nan 8.270 nan 0.000 0.447 57 C N 1.616 120.987 119.300 0.118 0.000 2.802 57 C HA 0.625 5.086 4.460 0.001 0.000 0.307 57 C C -0.373 174.751 174.990 0.224 0.000 1.222 57 C CA -0.547 58.567 59.018 0.160 0.000 1.580 57 C CB 2.396 30.314 27.740 0.296 0.000 2.119 57 C HN 0.864 nan 8.230 nan 0.000 0.479 58 S N -0.424 115.373 115.700 0.162 0.000 2.664 58 S HA 0.801 5.272 4.470 0.001 0.000 0.304 58 S C -0.828 174.084 174.600 0.521 0.000 1.099 58 S CA -0.511 57.885 58.200 0.326 0.000 1.003 58 S CB 1.260 64.639 63.200 0.300 0.000 1.092 58 S HN 0.993 nan 8.310 nan 0.000 0.525 59 H N -1.103 118.298 119.070 0.552 0.000 2.990 59 H HA 0.750 5.306 4.556 0.001 0.000 0.343 59 H C -1.684 173.956 175.328 0.521 0.000 1.270 59 H CA -1.198 55.243 56.048 0.655 0.000 1.118 59 H CB 0.966 31.142 29.762 0.689 0.000 1.861 59 H HN 0.508 nan 8.280 nan 0.000 0.544 60 L N 2.784 124.112 121.223 0.175 0.000 2.372 60 L HA 0.409 4.749 4.340 0.001 0.000 0.274 60 L C -1.642 175.141 176.870 -0.144 0.000 0.988 60 L CA -1.258 53.488 54.840 -0.156 0.000 0.833 60 L CB 1.397 43.334 42.059 -0.203 0.000 1.236 60 L HN 0.628 nan 8.230 nan 0.000 0.410 61 L N 6.344 127.381 121.223 -0.309 0.000 2.275 61 L HA 0.547 4.887 4.340 0.001 0.000 0.288 61 L C -0.992 175.794 176.870 -0.139 0.000 1.046 61 L CA -0.051 54.627 54.840 -0.271 0.000 0.805 61 L CB 1.643 43.531 42.059 -0.284 0.000 1.193 61 L HN 0.347 nan 8.230 nan 0.000 0.426 62 V N 5.821 125.667 119.914 -0.114 0.000 2.357 62 V HA 0.446 4.567 4.120 0.001 0.000 0.284 62 V C 0.225 176.263 176.094 -0.094 0.000 1.018 62 V CA -0.866 61.403 62.300 -0.052 0.000 0.841 62 V CB 1.243 33.076 31.823 0.016 0.000 0.991 62 V HN 0.711 nan 8.190 nan 0.000 0.437 63 K N 3.155 123.486 120.400 -0.116 0.000 2.090 63 K HA 0.635 4.956 4.320 0.001 0.000 0.250 63 K C -0.536 175.988 176.600 -0.127 0.000 1.004 63 K CA -0.556 55.614 56.287 -0.195 0.000 0.919 63 K CB 1.056 33.450 32.500 -0.177 0.000 1.045 63 K HN 0.988 nan 8.250 nan 0.000 0.471 64 H N -3.144 115.910 119.070 -0.027 0.000 2.943 64 H HA 0.182 4.739 4.556 0.002 0.000 0.323 64 H C 0.592 175.916 175.328 -0.008 0.000 1.296 64 H CA -0.714 55.324 56.048 -0.017 0.000 1.155 64 H CB 0.658 30.419 29.762 -0.000 0.000 1.882 64 H HN 0.468 nan 8.280 nan 0.000 0.553 65 S N -1.051 114.764 115.700 0.193 0.000 2.419 65 S HA -0.213 4.258 4.470 0.001 0.000 0.235 65 S C 1.222 175.908 174.600 0.144 0.000 1.019 65 S CA 1.479 59.745 58.200 0.109 0.000 0.982 65 S CB -0.452 62.795 63.200 0.078 0.000 0.789 65 S HN 0.693 nan 8.310 nan 0.000 0.490 66 Q N 1.064 121.081 119.800 0.362 0.000 2.403 66 Q HA 0.261 4.602 4.340 0.001 0.000 0.203 66 Q C 0.022 176.101 176.000 0.133 0.000 0.932 66 Q CA -0.175 55.792 55.803 0.273 0.000 0.945 66 Q CB 0.225 29.144 28.738 0.303 0.000 1.045 66 Q HN 0.492 nan 8.270 nan 0.000 0.511 67 S N 0.502 116.099 115.700 -0.172 0.000 2.569 67 S HA -0.019 4.452 4.470 0.001 0.000 0.274 67 S C 1.090 175.650 174.600 -0.066 0.000 1.353 67 S CA -0.228 57.832 58.200 -0.234 0.000 1.023 67 S CB 0.958 63.956 63.200 -0.337 0.000 0.876 67 S HN 0.372 nan 8.310 nan 0.000 0.540 68 R N 1.241 121.720 120.500 -0.035 0.000 2.112 68 R HA -0.098 4.243 4.340 0.001 0.000 0.242 68 R C 0.815 177.105 176.300 -0.017 0.000 1.137 68 R CA 1.495 57.590 56.100 -0.007 0.000 0.944 68 R CB 0.024 30.326 30.300 0.002 0.000 0.857 68 R HN 0.516 nan 8.270 nan 0.000 0.435 69 R N 0.748 121.228 120.500 -0.033 0.000 2.415 69 R HA 0.253 4.594 4.340 0.001 0.000 0.292 69 R C -2.370 173.901 176.300 -0.048 0.000 1.295 69 R CA -1.798 54.285 56.100 -0.029 0.000 1.137 69 R CB 1.481 31.771 30.300 -0.017 0.000 1.135 69 R HN 0.078 nan 8.270 nan 0.000 0.560 70 P HA 0.087 nan 4.420 nan 0.000 0.226 70 P C -0.951 176.318 177.300 -0.051 0.000 1.783 70 P CA 0.201 63.265 63.100 -0.059 0.000 0.980 70 P CB 0.502 32.178 31.700 -0.039 0.000 1.967 71 S N 0.173 115.840 115.700 -0.054 0.000 2.536 71 S HA 0.699 5.170 4.470 0.001 0.000 0.271 71 S C -0.821 173.744 174.600 -0.059 0.000 1.134 71 S CA -0.287 57.883 58.200 -0.049 0.000 0.897 71 S CB 1.299 64.485 63.200 -0.024 0.000 1.094 71 S HN 0.321 nan 8.310 nan 0.000 0.473 72 S N 3.474 119.121 115.700 -0.087 0.000 2.688 72 S HA 0.484 4.955 4.470 0.001 0.000 0.275 72 S C 0.936 175.481 174.600 -0.091 0.000 1.175 72 S CA -0.665 57.479 58.200 -0.093 0.000 0.818 72 S CB 0.196 63.275 63.200 -0.201 0.000 1.157 72 S HN 1.126 nan 8.310 nan 0.000 0.482 73 W N 1.297 122.586 121.300 -0.018 0.000 2.341 73 W HA -0.118 4.542 4.660 0.000 0.000 0.283 73 W C 1.166 177.676 176.519 -0.015 0.000 1.215 73 W CA 1.233 58.567 57.345 -0.018 0.000 1.211 73 W CB -0.900 28.546 29.460 -0.023 0.000 1.131 73 W HN 0.702 nan 8.180 nan 0.000 0.552 74 R N 0.458 120.345 120.500 -1.022 0.000 2.119 74 R HA 0.076 4.417 4.340 0.001 0.000 0.222 74 R C 0.764 176.848 176.300 -0.359 0.000 1.088 74 R CA 0.874 56.451 56.100 -0.872 0.000 0.984 74 R CB -0.113 29.602 30.300 -0.975 0.000 0.884 74 R HN 0.181 nan 8.270 nan 0.000 0.447 75 Q N -0.115 119.527 119.800 -0.265 0.000 2.280 75 Q HA 0.058 4.399 4.340 0.001 0.000 0.259 75 Q C -0.479 175.462 176.000 -0.099 0.000 0.964 75 Q CA -0.175 55.539 55.803 -0.148 0.000 0.844 75 Q CB 2.362 31.012 28.738 -0.147 0.000 1.334 75 Q HN 0.036 nan 8.270 nan 0.000 0.423 76 E N 2.781 122.946 120.200 -0.058 0.000 2.106 76 E HA -0.097 4.254 4.350 0.001 0.000 0.192 76 E C -0.202 176.377 176.600 -0.036 0.000 0.984 76 E CA 0.947 57.326 56.400 -0.035 0.000 0.806 76 E CB 0.471 30.160 29.700 -0.018 0.000 0.750 76 E HN 0.255 nan 8.360 nan 0.000 0.458 77 K N 1.170 121.548 120.400 -0.038 0.000 2.450 77 K HA 0.226 4.547 4.320 0.001 0.000 0.257 77 K C -1.015 175.560 176.600 -0.041 0.000 0.953 77 K CA -0.554 55.713 56.287 -0.033 0.000 0.844 77 K CB 0.919 33.406 32.500 -0.022 0.000 1.103 77 K HN -0.005 nan 8.250 nan 0.000 0.429 78 I N 4.989 125.532 120.570 -0.045 0.000 2.352 78 I HA 0.053 4.224 4.170 0.001 0.000 0.290 78 I C 1.280 177.385 176.117 -0.021 0.000 1.036 78 I CA 0.039 61.312 61.300 -0.046 0.000 1.336 78 I CB 1.078 39.040 38.000 -0.063 0.000 1.407 78 I HN 0.801 nan 8.210 nan 0.000 0.497 79 T N 2.623 117.169 114.554 -0.014 0.000 2.975 79 T HA 0.102 4.453 4.350 0.001 0.000 0.257 79 T C 0.863 175.569 174.700 0.010 0.000 1.003 79 T CA -0.522 61.578 62.100 -0.001 0.000 0.932 79 T CB 0.136 69.000 68.868 -0.008 0.000 1.087 79 T HN 0.645 nan 8.240 nan 0.000 0.512 80 R N 2.531 123.035 120.500 0.007 0.000 2.756 80 R HA 0.309 4.650 4.340 0.001 0.000 0.264 80 R C 0.287 176.612 176.300 0.043 0.000 1.026 80 R CA 0.061 56.168 56.100 0.011 0.000 1.121 80 R CB -0.476 29.824 30.300 0.000 0.000 0.999 80 R HN 0.269 nan 8.270 nan 0.000 0.449 81 T N -1.193 113.372 114.554 0.018 0.000 2.788 81 T HA 0.063 4.414 4.350 0.001 0.000 0.287 81 T C 1.097 175.785 174.700 -0.020 0.000 1.007 81 T CA -0.539 61.565 62.100 0.007 0.000 1.005 81 T CB 1.132 69.987 68.868 -0.021 0.000 1.012 81 T HN 0.801 nan 8.240 nan 0.000 0.530 82 K N 0.087 120.385 120.400 -0.171 0.000 2.063 82 K HA -0.189 4.132 4.320 0.001 0.000 0.208 82 K C 2.487 179.017 176.600 -0.117 0.000 1.048 82 K CA 1.850 57.909 56.287 -0.379 0.000 0.928 82 K CB -0.372 31.792 32.500 -0.561 0.000 0.713 82 K HN 0.655 nan 8.250 nan 0.000 0.442 83 E N 0.736 120.894 120.200 -0.071 0.000 2.072 83 E HA -0.179 4.172 4.350 0.001 0.000 0.191 83 E C 1.643 178.221 176.600 -0.037 0.000 0.985 83 E CA 1.726 58.105 56.400 -0.034 0.000 0.801 83 E CB -0.161 29.518 29.700 -0.034 0.000 0.750 83 E HN 0.579 nan 8.360 nan 0.000 0.452 84 E N -0.241 119.934 120.200 -0.040 0.000 2.110 84 E HA -0.078 4.273 4.350 0.001 0.000 0.193 84 E C 2.248 178.811 176.600 -0.062 0.000 0.988 84 E CA 0.974 57.344 56.400 -0.051 0.000 0.804 84 E CB -0.302 29.373 29.700 -0.042 0.000 0.745 84 E HN 0.510 nan 8.360 nan 0.000 0.458 85 A N 1.027 123.830 122.820 -0.029 0.000 1.902 85 A HA -0.172 4.149 4.320 0.001 0.000 0.217 85 A C 2.151 179.695 177.584 -0.066 0.000 1.181 85 A CA 1.078 53.102 52.037 -0.022 0.000 0.623 85 A CB -0.506 18.543 19.000 0.082 0.000 0.818 85 A HN 0.253 nan 8.150 nan 0.000 0.443 86 L N 0.185 121.381 121.223 -0.045 0.000 2.056 86 L HA -0.133 4.208 4.340 0.001 0.000 0.207 86 L C 2.298 179.121 176.870 -0.078 0.000 1.078 86 L CA 2.708 57.523 54.840 -0.041 0.000 0.749 86 L CB -0.579 41.515 42.059 0.058 0.000 0.901 86 L HN 0.623 nan 8.230 nan 0.000 0.433 87 E N -0.557 119.589 120.200 -0.090 0.000 2.110 87 E HA -0.236 4.115 4.350 0.001 0.000 0.193 87 E C 2.193 178.655 176.600 -0.229 0.000 0.988 87 E CA 1.495 57.820 56.400 -0.126 0.000 0.804 87 E CB -0.266 29.369 29.700 -0.108 0.000 0.745 87 E HN 0.603 nan 8.360 nan 0.000 0.458 88 L N 0.714 121.762 121.223 -0.292 0.000 1.994 88 L HA -0.215 4.126 4.340 0.001 0.000 0.208 88 L C 2.612 179.031 176.870 -0.752 0.000 1.071 88 L CA 0.844 55.342 54.840 -0.569 0.000 0.745 88 L CB -0.413 41.367 42.059 -0.465 0.000 0.892 88 L HN 0.316 nan 8.230 nan 0.000 0.431 89 I N 0.221 120.581 120.570 -0.350 0.000 2.151 89 I HA -0.318 3.853 4.170 0.001 0.000 0.243 89 I C 2.233 178.287 176.117 -0.105 0.000 1.080 89 I CA 1.602 62.823 61.300 -0.132 0.000 1.339 89 I CB -1.146 36.817 38.000 -0.062 0.000 1.039 89 I HN 0.414 nan 8.210 nan 0.000 0.409 90 N N 1.115 119.743 118.700 -0.121 0.000 2.166 90 N HA -0.121 4.620 4.740 0.001 0.000 0.186 90 N C 1.923 177.383 175.510 -0.084 0.000 1.019 90 N CA 1.544 54.553 53.050 -0.069 0.000 0.856 90 N CB -0.649 37.802 38.487 -0.059 0.000 0.993 90 N HN 0.436 nan 8.380 nan 0.000 0.426 91 G N -0.462 108.221 108.800 -0.196 0.000 2.394 91 G HA2 -0.182 3.779 3.960 0.001 0.000 0.215 91 G HA3 -0.182 3.779 3.960 0.001 0.000 0.215 91 G C 1.373 176.232 174.900 -0.068 0.000 1.165 91 G CA 0.241 45.234 45.100 -0.177 0.000 0.784 91 G HN 0.374 nan 8.290 nan 0.000 0.535 92 Y N 0.449 120.728 120.300 -0.035 0.000 2.181 92 Y HA -0.026 4.524 4.550 0.001 0.000 0.288 92 Y C 2.782 178.706 175.900 0.039 0.000 1.146 92 Y CA 0.251 58.348 58.100 -0.006 0.000 1.164 92 Y CB -0.119 38.333 38.460 -0.013 0.000 0.982 92 Y HN 0.104 nan 8.280 nan 0.000 0.515 93 I N 0.185 120.873 120.570 0.196 0.000 2.226 93 I HA -0.349 3.821 4.170 0.001 0.000 0.245 93 I C 2.316 178.507 176.117 0.122 0.000 1.100 93 I CA 1.413 62.806 61.300 0.155 0.000 1.374 93 I CB -0.496 37.572 38.000 0.114 0.000 1.057 93 I HN 0.372 nan 8.210 nan 0.000 0.413 94 Q N 0.728 120.580 119.800 0.087 0.000 2.061 94 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 94 Q C 2.249 178.302 176.000 0.089 0.000 0.984 94 Q CA 1.509 57.355 55.803 0.072 0.000 0.846 94 Q CB -0.126 28.637 28.738 0.041 0.000 0.902 94 Q HN 0.481 nan 8.270 nan 0.000 0.421 95 K N 0.298 120.763 120.400 0.108 0.000 2.097 95 K HA -0.091 4.230 4.320 0.001 0.000 0.205 95 K C 2.025 178.697 176.600 0.119 0.000 1.050 95 K CA 0.886 57.241 56.287 0.114 0.000 0.938 95 K CB -0.030 32.554 32.500 0.140 0.000 0.718 95 K HN 0.202 nan 8.250 nan 0.000 0.442 96 I N 1.148 121.804 120.570 0.142 0.000 2.252 96 I HA -0.257 3.914 4.170 0.001 0.000 0.245 96 I C 2.137 178.329 176.117 0.126 0.000 1.102 96 I CA 1.262 62.651 61.300 0.149 0.000 1.385 96 I CB -0.072 38.049 38.000 0.202 0.000 1.064 96 I HN 0.076 nan 8.210 nan 0.000 0.414 97 K N 0.481 120.952 120.400 0.119 0.000 2.097 97 K HA -0.114 4.207 4.320 0.001 0.000 0.205 97 K C 2.197 178.854 176.600 0.095 0.000 1.050 97 K CA 1.724 58.075 56.287 0.106 0.000 0.938 97 K CB -0.174 32.388 32.500 0.102 0.000 0.718 97 K HN 0.371 nan 8.250 nan 0.000 0.442 98 S N -0.452 115.301 115.700 0.089 0.000 2.522 98 S HA 0.022 4.493 4.470 0.001 0.000 0.227 98 S C 1.445 176.088 174.600 0.072 0.000 0.986 98 S CA 0.715 58.962 58.200 0.078 0.000 0.929 98 S CB 0.050 63.293 63.200 0.071 0.000 0.769 98 S HN 0.444 nan 8.310 nan 0.000 0.529 99 G N 1.021 109.868 108.800 0.078 0.000 2.143 99 G HA2 -0.318 3.643 3.960 0.001 0.000 0.249 99 G HA3 -0.318 3.643 3.960 0.001 0.000 0.249 99 G C 0.476 175.416 174.900 0.066 0.000 0.981 99 G CA 0.503 45.646 45.100 0.071 0.000 0.665 99 G HN 0.577 nan 8.290 nan 0.000 0.528 100 E N -0.398 119.844 120.200 0.070 0.000 2.107 100 E HA -0.009 4.342 4.350 0.001 0.000 0.191 100 E C 0.592 177.234 176.600 0.070 0.000 0.982 100 E CA 1.018 57.458 56.400 0.066 0.000 0.809 100 E CB 0.071 29.812 29.700 0.068 0.000 0.756 100 E HN 0.539 nan 8.360 nan 0.000 0.459 101 E N 1.137 121.386 120.200 0.081 0.000 2.367 101 E HA 0.133 4.484 4.350 0.001 0.000 0.273 101 E C -1.309 175.339 176.600 0.080 0.000 0.903 101 E CA -0.641 55.805 56.400 0.075 0.000 0.764 101 E CB 1.754 31.506 29.700 0.086 0.000 1.252 101 E HN 0.156 nan 8.360 nan 0.000 0.446 102 D N -0.071 120.370 120.400 0.068 0.000 2.253 102 D HA 0.078 4.719 4.640 0.001 0.000 0.249 102 D C 0.935 177.295 176.300 0.100 0.000 1.049 102 D CA -0.635 53.425 54.000 0.100 0.000 0.929 102 D CB 0.687 41.546 40.800 0.098 0.000 1.176 102 D HN 0.335 nan 8.370 nan 0.000 0.437 103 F N 0.968 120.939 119.950 0.035 0.000 2.063 103 F HA -0.278 4.249 4.527 0.001 0.000 0.298 103 F C 1.867 177.672 175.800 0.009 0.000 1.105 103 F CA 2.140 60.159 58.000 0.032 0.000 1.215 103 F CB -0.064 38.962 39.000 0.044 0.000 0.972 103 F HN 0.408 nan 8.300 nan 0.000 0.483 104 E N -0.039 120.254 120.200 0.154 0.000 2.077 104 E HA -0.170 4.181 4.350 0.001 0.000 0.193 104 E C 2.383 178.924 176.600 -0.098 0.000 0.989 104 E CA 1.633 58.070 56.400 0.061 0.000 0.800 104 E CB -0.513 29.254 29.700 0.111 0.000 0.746 104 E HN 0.344 nan 8.360 nan 0.000 0.452 105 S N 0.342 115.993 115.700 -0.080 0.000 2.356 105 S HA -0.095 4.376 4.470 0.001 0.000 0.223 105 S C 1.919 176.389 174.600 -0.216 0.000 1.032 105 S CA 0.865 58.993 58.200 -0.121 0.000 1.005 105 S CB -0.234 62.927 63.200 -0.065 0.000 0.867 105 S HN 0.175 nan 8.310 nan 0.000 0.449 106 L N 1.049 122.131 121.223 -0.234 0.000 2.093 106 L HA -0.077 4.264 4.340 0.001 0.000 0.208 106 L C 2.795 179.423 176.870 -0.402 0.000 1.085 106 L CA 1.040 55.703 54.840 -0.294 0.000 0.755 106 L CB -0.757 41.100 42.059 -0.336 0.000 0.904 106 L HN 0.316 nan 8.230 nan 0.000 0.435 107 A N -0.324 122.198 122.820 -0.497 0.000 1.877 107 A HA -0.193 4.128 4.320 0.001 0.000 0.216 107 A C 2.536 179.989 177.584 -0.219 0.000 1.186 107 A CA 2.074 53.865 52.037 -0.410 0.000 0.620 107 A CB -0.651 18.074 19.000 -0.459 0.000 0.822 107 A HN 0.344 nan 8.150 nan 0.000 0.443 108 S N -0.241 115.331 115.700 -0.215 0.000 2.359 108 S HA -0.234 4.236 4.470 0.001 0.000 0.224 108 S C 2.141 176.641 174.600 -0.166 0.000 1.035 108 S CA 1.841 59.936 58.200 -0.176 0.000 1.018 108 S CB -0.341 62.756 63.200 -0.172 0.000 0.876 108 S HN 0.726 nan 8.310 nan 0.000 0.448 109 Q N -1.058 118.526 119.800 -0.361 0.000 2.187 109 Q HA 0.126 4.467 4.340 0.001 0.000 0.199 109 Q C 1.043 176.693 176.000 -0.584 0.000 0.957 109 Q CA 1.025 56.464 55.803 -0.607 0.000 0.857 109 Q CB 0.017 27.970 28.738 -1.309 0.000 0.929 109 Q HN 0.593 nan 8.270 nan 0.000 0.453 110 F N -1.067 118.845 119.950 -0.062 0.000 2.784 110 F HA 0.229 4.757 4.527 0.001 0.000 0.323 110 F C 0.803 176.538 175.800 -0.108 0.000 1.085 110 F CA -0.670 57.250 58.000 -0.134 0.000 1.196 110 F CB 0.959 39.762 39.000 -0.328 0.000 1.053 110 F HN -0.213 nan 8.300 nan 0.000 0.578 111 S N 0.902 116.647 115.700 0.075 0.000 2.549 111 S HA 0.012 4.483 4.470 0.001 0.000 0.279 111 S C 0.797 175.469 174.600 0.121 0.000 1.321 111 S CA -0.344 57.879 58.200 0.038 0.000 1.054 111 S CB 0.393 63.569 63.200 -0.041 0.000 0.899 111 S HN 0.160 nan 8.310 nan 0.000 0.497 112 D N 2.561 122.955 120.400 -0.011 0.000 2.328 112 D HA 0.099 4.740 4.640 0.001 0.000 0.221 112 D C 0.298 176.637 176.300 0.065 0.000 1.072 112 D CA 0.142 54.094 54.000 -0.080 0.000 0.850 112 D CB -0.022 40.701 40.800 -0.128 0.000 0.922 112 D HN 0.425 nan 8.370 nan 0.000 0.516 113 C N 1.206 120.590 119.300 0.140 0.000 2.370 113 C HA 0.237 4.698 4.460 0.001 0.000 0.354 113 C C 2.283 177.446 174.990 0.289 0.000 1.218 113 C CA -0.338 58.794 59.018 0.191 0.000 2.154 113 C CB 0.747 28.582 27.740 0.159 0.000 2.391 113 C HN 0.316 nan 8.230 nan 0.000 0.540 114 S N 2.600 118.426 115.700 0.210 0.000 2.469 114 S HA -0.149 4.322 4.470 0.001 0.000 0.238 114 S C 1.650 176.224 174.600 -0.044 0.000 0.998 114 S CA 1.394 59.618 58.200 0.039 0.000 0.957 114 S CB -0.620 62.598 63.200 0.029 0.000 0.764 114 S HN 1.200 nan 8.310 nan 0.000 0.514 115 S N 2.228 117.963 115.700 0.058 0.000 2.465 115 S HA 0.045 4.516 4.470 0.001 0.000 0.241 115 S C 1.973 176.583 174.600 0.018 0.000 1.000 115 S CA 0.683 58.922 58.200 0.066 0.000 0.964 115 S CB -0.866 62.448 63.200 0.190 0.000 0.763 115 S HN 0.802 nan 8.310 nan 0.000 0.512 116 A N 2.498 125.309 122.820 -0.016 0.000 1.971 116 A HA -0.203 4.118 4.320 0.001 0.000 0.222 116 A C 2.161 179.630 177.584 -0.192 0.000 1.182 116 A CA 1.841 53.830 52.037 -0.080 0.000 0.649 116 A CB -0.543 18.450 19.000 -0.012 0.000 0.818 116 A HN 0.446 nan 8.150 nan 0.000 0.458 117 K N -0.414 119.824 120.400 -0.269 0.000 2.365 117 K HA 0.116 4.437 4.320 0.001 0.000 0.199 117 K C 1.263 177.778 176.600 -0.140 0.000 1.045 117 K CA 1.036 57.163 56.287 -0.267 0.000 0.962 117 K CB -0.601 31.725 32.500 -0.291 0.000 0.759 117 K HN 0.467 nan 8.250 nan 0.000 0.469 118 A N 0.934 123.707 122.820 -0.078 0.000 2.708 118 A HA 0.223 4.544 4.320 0.001 0.000 0.293 118 A C -0.199 177.397 177.584 0.021 0.000 1.303 118 A CA -0.442 51.583 52.037 -0.021 0.000 0.949 118 A CB -0.371 18.633 19.000 0.006 0.000 1.121 118 A HN 0.323 nan 8.150 nan 0.000 0.542 119 R N -1.480 119.018 120.500 -0.004 0.000 3.641 119 R HA -0.253 4.087 4.340 0.001 0.000 0.286 119 R C 1.099 177.482 176.300 0.138 0.000 1.153 119 R CA 0.784 56.904 56.100 0.033 0.000 0.775 119 R CB -2.425 27.910 30.300 0.058 0.000 1.215 119 R HN 1.703 nan 8.270 nan 0.000 0.474 120 G N -0.211 108.667 108.800 0.130 0.000 2.176 120 G HA2 -0.349 3.612 3.960 0.001 0.000 0.253 120 G HA3 -0.349 3.612 3.960 0.001 0.000 0.253 120 G C -0.138 174.964 174.900 0.337 0.000 0.979 120 G CA 0.139 45.394 45.100 0.258 0.000 0.641 120 G HN 0.545 nan 8.290 nan 0.000 0.530 121 D N 0.251 120.785 120.400 0.224 0.000 2.417 121 D HA 0.385 5.025 4.640 0.001 0.000 0.250 121 D C 1.587 177.990 176.300 0.170 0.000 1.166 121 D CA -0.023 54.090 54.000 0.189 0.000 0.881 121 D CB 0.323 41.195 40.800 0.119 0.000 1.164 121 D HN 0.169 nan 8.370 nan 0.000 0.467 122 L N 3.025 124.360 121.223 0.187 0.000 2.616 122 L HA 0.339 4.680 4.340 0.001 0.000 0.229 122 L C 1.449 178.410 176.870 0.151 0.000 1.110 122 L CA 0.204 55.123 54.840 0.132 0.000 0.884 122 L CB -0.581 41.521 42.059 0.071 0.000 1.115 122 L HN 0.750 nan 8.230 nan 0.000 0.481 123 G N 0.587 109.481 108.800 0.157 0.000 2.741 123 G HA2 -0.125 3.836 3.960 0.001 0.000 0.222 123 G HA3 -0.125 3.836 3.960 0.001 0.000 0.222 123 G C -0.236 174.779 174.900 0.192 0.000 1.364 123 G CA -0.440 44.738 45.100 0.131 0.000 0.866 123 G HN 0.392 nan 8.290 nan 0.000 0.555 124 A N -0.368 122.519 122.820 0.112 0.000 2.316 124 A HA 0.998 5.318 4.320 0.001 0.000 0.284 124 A C -0.139 177.529 177.584 0.141 0.000 1.115 124 A CA 0.754 52.799 52.037 0.014 0.000 0.812 124 A CB 0.353 19.334 19.000 -0.032 0.000 1.064 124 A HN 2.184 nan 8.150 nan 0.000 0.489 125 F N -0.331 119.645 119.950 0.044 0.000 2.668 125 F HA 0.722 5.250 4.527 0.002 0.000 0.309 125 F C -0.048 175.868 175.800 0.194 0.000 1.117 125 F CA -0.499 57.558 58.000 0.095 0.000 0.951 125 F CB 0.918 39.976 39.000 0.095 0.000 1.323 125 F HN 0.649 nan 8.300 nan 0.000 0.451 126 S N 0.625 116.547 115.700 0.370 0.000 2.767 126 S HA 0.654 5.125 4.470 0.001 0.000 0.300 126 S C -0.318 174.511 174.600 0.383 0.000 1.123 126 S CA -1.165 57.256 58.200 0.368 0.000 0.992 126 S CB 1.409 64.713 63.200 0.174 0.000 1.138 126 S HN 0.859 nan 8.310 nan 0.000 0.550 127 R N -0.355 120.152 120.500 0.012 0.000 2.756 127 R HA 0.390 4.731 4.340 0.001 0.000 0.264 127 R C 1.325 177.635 176.300 0.015 0.000 1.026 127 R CA 1.313 57.331 56.100 -0.138 0.000 1.121 127 R CB -0.195 29.840 30.300 -0.442 0.000 0.999 127 R HN 1.283 nan 8.270 nan 0.000 0.449 128 G N 1.118 109.934 108.800 0.028 0.000 2.141 128 G HA2 -0.288 3.673 3.960 0.001 0.000 0.242 128 G HA3 -0.288 3.673 3.960 0.001 0.000 0.242 128 G C 0.516 175.446 174.900 0.049 0.000 0.982 128 G CA 0.507 45.624 45.100 0.028 0.000 0.662 128 G HN 0.665 nan 8.290 nan 0.000 0.527 129 Q N -1.330 118.522 119.800 0.086 0.000 2.511 129 Q HA 0.399 4.739 4.340 0.001 0.000 0.236 129 Q C 1.321 177.298 176.000 -0.038 0.000 0.893 129 Q CA 0.287 56.113 55.803 0.039 0.000 0.947 129 Q CB 0.322 29.107 28.738 0.078 0.000 1.110 129 Q HN 0.472 nan 8.270 nan 0.000 0.591 130 M N 0.677 120.245 119.600 -0.053 0.000 2.444 130 M HA 0.440 4.921 4.480 0.001 0.000 0.319 130 M C -0.096 176.168 176.300 -0.060 0.000 1.183 130 M CA -0.830 54.364 55.300 -0.176 0.000 1.032 130 M CB 0.679 33.095 32.600 -0.307 0.000 1.569 130 M HN 0.098 nan 8.290 nan 0.000 0.468 131 A N 1.549 124.319 122.820 -0.082 0.000 2.616 131 A HA 0.226 4.546 4.320 0.001 0.000 0.234 131 A C 1.437 179.065 177.584 0.074 0.000 1.024 131 A CA 1.025 53.065 52.037 0.006 0.000 0.758 131 A CB -0.450 18.559 19.000 0.016 0.000 0.939 131 A HN 0.984 nan 8.150 nan 0.000 0.510 132 K N 3.540 123.982 120.400 0.070 0.000 2.044 132 K HA -0.164 4.157 4.320 0.001 0.000 0.210 132 K C -0.212 176.450 176.600 0.104 0.000 1.049 132 K CA 2.224 58.559 56.287 0.081 0.000 0.927 132 K CB -2.316 30.219 32.500 0.058 0.000 0.713 132 K HN 0.747 nan 8.250 nan 0.000 0.443 133 P HA -0.034 nan 4.420 nan 0.000 0.217 133 P C 1.383 178.743 177.300 0.099 0.000 1.150 133 P CA 0.664 63.830 63.100 0.110 0.000 0.832 133 P CB -0.109 31.676 31.700 0.141 0.000 0.787 134 F N 1.170 121.086 119.950 -0.057 0.000 2.134 134 F HA -0.167 4.361 4.527 0.002 0.000 0.299 134 F C 2.401 178.203 175.800 0.003 0.000 1.097 134 F CA 1.632 59.553 58.000 -0.132 0.000 1.264 134 F CB -0.295 38.521 39.000 -0.306 0.000 1.001 134 F HN -0.096 nan 8.300 nan 0.000 0.479 135 E N -0.039 120.342 120.200 0.303 0.000 2.072 135 E HA -0.244 4.106 4.350 0.001 0.000 0.191 135 E C 1.737 178.534 176.600 0.329 0.000 0.985 135 E CA 1.687 58.324 56.400 0.395 0.000 0.801 135 E CB -0.279 29.614 29.700 0.322 0.000 0.750 135 E HN 0.357 nan 8.360 nan 0.000 0.452 136 D N 0.470 120.972 120.400 0.170 0.000 2.123 136 D HA -0.142 4.499 4.640 0.001 0.000 0.196 136 D C 1.845 178.192 176.300 0.079 0.000 0.992 136 D CA 1.504 55.575 54.000 0.118 0.000 0.833 136 D CB -0.343 40.496 40.800 0.064 0.000 0.954 136 D HN 0.336 nan 8.370 nan 0.000 0.455 137 A N 0.393 123.215 122.820 0.003 0.000 1.898 137 A HA -0.140 4.181 4.320 0.001 0.000 0.216 137 A C 2.444 179.969 177.584 -0.097 0.000 1.181 137 A CA 1.811 53.796 52.037 -0.086 0.000 0.620 137 A CB -0.556 18.350 19.000 -0.157 0.000 0.819 137 A HN 0.159 nan 8.150 nan 0.000 0.442 138 S N -0.726 114.919 115.700 -0.091 0.000 2.368 138 S HA -0.112 4.358 4.470 0.001 0.000 0.225 138 S C 1.488 175.994 174.600 -0.157 0.000 1.030 138 S CA 1.489 59.622 58.200 -0.112 0.000 0.999 138 S CB -0.515 62.739 63.200 0.090 0.000 0.844 138 S HN 0.545 nan 8.310 nan 0.000 0.459 139 F N 1.287 121.226 119.950 -0.018 0.000 2.604 139 F HA 0.172 4.699 4.527 0.001 0.000 0.298 139 F C 2.168 177.944 175.800 -0.041 0.000 1.131 139 F CA 0.478 58.458 58.000 -0.033 0.000 1.457 139 F CB -0.243 38.752 39.000 -0.008 0.000 1.095 139 F HN 0.185 nan 8.300 nan 0.000 0.574 140 A N -0.436 122.426 122.820 0.071 0.000 2.238 140 A HA 0.248 4.569 4.320 0.001 0.000 0.210 140 A C 0.886 178.463 177.584 -0.012 0.000 1.179 140 A CA -0.018 52.022 52.037 0.005 0.000 0.827 140 A CB -0.438 18.515 19.000 -0.078 0.000 0.856 140 A HN 0.170 nan 8.150 nan 0.000 0.488 141 L N 0.345 121.543 121.223 -0.042 0.000 2.418 141 L HA 0.416 4.757 4.340 0.001 0.000 0.265 141 L C 0.447 177.303 176.870 -0.024 0.000 1.143 141 L CA -0.687 54.138 54.840 -0.025 0.000 0.809 141 L CB 0.734 42.745 42.059 -0.081 0.000 1.124 141 L HN 0.181 nan 8.230 nan 0.000 0.456 142 R N 0.129 120.636 120.500 0.012 0.000 2.573 142 R HA 0.338 4.678 4.340 0.001 0.000 0.272 142 R C -0.424 175.846 176.300 -0.050 0.000 1.009 142 R CA -0.510 55.579 56.100 -0.019 0.000 1.059 142 R CB 0.972 31.274 30.300 0.003 0.000 1.112 142 R HN 0.481 nan 8.270 nan 0.000 0.517 143 T N 1.282 115.797 114.554 -0.066 0.000 2.905 143 T HA 0.257 4.608 4.350 0.001 0.000 0.299 143 T C 1.216 175.881 174.700 -0.058 0.000 1.024 143 T CA 1.682 63.736 62.100 -0.076 0.000 1.151 143 T CB 0.305 69.131 68.868 -0.070 0.000 0.987 143 T HN 0.779 nan 8.240 nan 0.000 0.535 144 G N 3.306 112.066 108.800 -0.067 0.000 2.258 144 G HA2 -0.185 3.776 3.960 0.001 0.000 0.233 144 G HA3 -0.185 3.776 3.960 0.001 0.000 0.233 144 G C 0.001 174.873 174.900 -0.046 0.000 1.006 144 G CA -0.145 44.924 45.100 -0.052 0.000 0.620 144 G HN 0.669 nan 8.290 nan 0.000 0.511 145 E N 0.276 120.454 120.200 -0.037 0.000 2.318 145 E HA 0.659 5.010 4.350 0.001 0.000 0.265 145 E C 0.044 176.620 176.600 -0.039 0.000 1.069 145 E CA -0.426 55.973 56.400 -0.002 0.000 0.893 145 E CB 1.374 31.106 29.700 0.053 0.000 1.076 145 E HN 0.360 nan 8.360 nan 0.000 0.414 146 M N 1.667 121.263 119.600 -0.007 0.000 2.465 146 M HA 0.262 4.743 4.480 0.001 0.000 0.316 146 M C -0.408 175.898 176.300 0.009 0.000 1.121 146 M CA -0.508 54.775 55.300 -0.028 0.000 0.934 146 M CB 1.675 34.277 32.600 0.002 0.000 1.692 146 M HN 0.621 nan 8.290 nan 0.000 0.444 147 S N 2.768 118.462 115.700 -0.010 0.000 2.624 147 S HA 0.691 5.162 4.470 0.001 0.000 0.263 147 S C 0.389 175.014 174.600 0.043 0.000 1.287 147 S CA -0.321 57.873 58.200 -0.009 0.000 0.990 147 S CB 0.982 64.156 63.200 -0.043 0.000 0.950 147 S HN 0.874 nan 8.310 nan 0.000 0.561 148 G N -0.028 108.794 108.800 0.038 0.000 2.494 148 G HA2 0.510 4.471 3.960 0.001 0.000 0.270 148 G HA3 0.510 4.471 3.960 0.001 0.000 0.270 148 G C -2.876 172.067 174.900 0.072 0.000 1.423 148 G CA -1.748 43.392 45.100 0.067 0.000 1.055 148 G HN 0.627 nan 8.290 nan 0.000 0.536 149 P HA 0.237 nan 4.420 nan 0.000 0.261 149 P C -0.624 176.708 177.300 0.053 0.000 1.203 149 P CA -0.051 63.050 63.100 0.001 0.000 0.767 149 P CB 0.918 32.605 31.700 -0.022 0.000 0.785 150 V N 5.908 125.844 119.914 0.037 0.000 2.409 150 V HA 0.351 4.472 4.120 0.001 0.000 0.291 150 V C -0.117 176.086 176.094 0.183 0.000 1.020 150 V CA -0.424 61.971 62.300 0.157 0.000 0.848 150 V CB 0.556 32.431 31.823 0.086 0.000 0.990 150 V HN 0.304 nan 8.190 nan 0.000 0.430 151 F N 3.467 123.541 119.950 0.206 0.000 2.404 151 F HA 0.669 5.197 4.527 0.001 0.000 0.345 151 F C 0.854 176.804 175.800 0.249 0.000 1.110 151 F CA -0.210 57.933 58.000 0.238 0.000 1.130 151 F CB 1.859 40.951 39.000 0.153 0.000 1.129 151 F HN 0.600 nan 8.300 nan 0.000 0.500 152 T N -2.010 112.813 114.554 0.449 0.000 2.804 152 T HA 0.302 4.653 4.350 0.001 0.000 0.290 152 T C 0.408 175.275 174.700 0.277 0.000 1.099 152 T CA -0.808 61.492 62.100 0.334 0.000 1.011 152 T CB 1.450 70.515 68.868 0.328 0.000 1.291 152 T HN 0.309 nan 8.240 nan 0.000 0.523 153 D N 0.576 121.090 120.400 0.190 0.000 2.265 153 D HA -0.021 4.619 4.640 0.001 0.000 0.208 153 D C 2.068 178.418 176.300 0.083 0.000 0.977 153 D CA 1.095 55.174 54.000 0.133 0.000 0.871 153 D CB -0.297 40.557 40.800 0.089 0.000 0.925 153 D HN 0.489 nan 8.370 nan 0.000 0.485 154 S N -0.785 114.979 115.700 0.107 0.000 2.406 154 S HA 0.235 4.706 4.470 0.001 0.000 0.228 154 S C 1.267 175.811 174.600 -0.092 0.000 1.020 154 S CA 0.837 59.054 58.200 0.028 0.000 0.965 154 S CB 0.400 63.657 63.200 0.095 0.000 0.798 154 S HN 0.517 nan 8.310 nan 0.000 0.488 155 G N 0.221 108.996 108.800 -0.042 0.000 2.347 155 G HA2 0.191 4.152 3.960 0.001 0.000 0.224 155 G HA3 0.191 4.152 3.960 0.001 0.000 0.224 155 G C -1.731 173.151 174.900 -0.031 0.000 1.318 155 G CA -0.954 44.065 45.100 -0.135 0.000 1.016 155 G HN 0.179 nan 8.290 nan 0.000 0.469 156 I N 1.601 122.088 120.570 -0.139 0.000 2.404 156 I HA 0.484 4.655 4.170 0.001 0.000 0.293 156 I C -0.323 175.686 176.117 -0.180 0.000 0.992 156 I CA -0.821 60.341 61.300 -0.230 0.000 1.149 156 I CB 1.805 39.577 38.000 -0.379 0.000 1.315 156 I HN 0.403 nan 8.210 nan 0.000 0.446 157 H N 6.023 125.100 119.070 0.011 0.000 2.569 157 H HA 0.583 5.139 4.556 0.001 0.000 0.357 157 H C -0.883 174.527 175.328 0.137 0.000 1.153 157 H CA -0.715 55.439 56.048 0.176 0.000 1.193 157 H CB 2.933 32.922 29.762 0.379 0.000 1.602 157 H HN 0.361 nan 8.280 nan 0.000 0.523 158 I N 3.334 124.109 120.570 0.342 0.000 2.378 158 I HA 0.252 4.423 4.170 0.001 0.000 0.291 158 I C -0.194 176.162 176.117 0.398 0.000 0.992 158 I CA -0.367 61.125 61.300 0.320 0.000 1.154 158 I CB 1.395 39.620 38.000 0.375 0.000 1.315 158 I HN 0.251 nan 8.210 nan 0.000 0.448 159 I N 6.864 127.541 120.570 0.179 0.000 2.404 159 I HA 0.360 4.531 4.170 0.001 0.000 0.293 159 I C -0.902 175.146 176.117 -0.114 0.000 0.992 159 I CA -0.778 60.544 61.300 0.036 0.000 1.149 159 I CB 1.943 39.785 38.000 -0.263 0.000 1.315 159 I HN 0.324 nan 8.210 nan 0.000 0.446 160 L N 7.064 128.122 121.223 -0.276 0.000 2.305 160 L HA 0.473 4.814 4.340 0.001 0.000 0.284 160 L C -0.124 176.601 176.870 -0.240 0.000 1.013 160 L CA -0.325 54.262 54.840 -0.422 0.000 0.819 160 L CB 1.224 42.702 42.059 -0.967 0.000 1.227 160 L HN 0.544 nan 8.230 nan 0.000 0.417 161 R N 2.320 122.710 120.500 -0.182 0.000 2.216 161 R HA 0.280 4.621 4.340 0.001 0.000 0.332 161 R C 0.579 176.796 176.300 -0.139 0.000 1.056 161 R CA 0.685 56.692 56.100 -0.154 0.000 0.901 161 R CB 0.741 30.945 30.300 -0.161 0.000 1.039 161 R HN 0.889 nan 8.270 nan 0.000 0.456 162 T N -0.022 114.460 114.554 -0.119 0.000 3.037 162 T HA 0.203 4.553 4.350 0.001 0.000 0.252 162 T C 0.276 174.924 174.700 -0.086 0.000 1.073 162 T CA 0.179 62.224 62.100 -0.092 0.000 1.091 162 T CB 0.288 69.120 68.868 -0.060 0.000 0.935 162 T HN 0.629 nan 8.240 nan 0.000 0.488 163 E N 0.000 120.132 120.200 -0.113 0.000 2.725 163 E HA 0.000 4.351 4.350 0.001 0.000 0.291 163 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 163 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440