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 3emm_1_A DATA FIRST_RESID 14 DATA SEQUENCE PPVHPFVAPL SYLLGTWRGQ GEGEYPTIPS FRYGEEIRFS HSGKPVIAYT DATA SEQUENCE QKTWKLESGA PMHAESGYFR PRPDGSIEVV IAQSTGLVEV QKGTYNVDEQ DATA SEQUENCE SIKLKSDLVG NASKVKEISR EFELVDGKLS YVVRMSTTTN PLQPHLKAIL DATA SEQUENCE DKL 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.384 177.300 0.140 0.000 1.155 14 P CA 0.000 63.132 63.100 0.053 0.000 0.800 14 P CB 0.000 31.731 31.700 0.052 0.000 0.726 15 P HA 0.183 nan 4.420 nan 0.000 0.272 15 P C -0.548 176.846 177.300 0.157 0.000 1.230 15 P CA -0.180 62.986 63.100 0.111 0.000 0.788 15 P CB 0.469 32.192 31.700 0.039 0.000 0.949 16 V N 3.217 123.154 119.914 0.038 0.000 2.540 16 V HA -0.056 4.001 4.120 -0.106 0.000 0.297 16 V C 1.317 177.382 176.094 -0.048 0.000 1.024 16 V CA 0.026 62.224 62.300 -0.171 0.000 1.105 16 V CB -0.748 30.928 31.823 -0.245 0.000 0.938 16 V HN 0.629 nan 8.190 nan 0.000 0.482 17 H N 9.128 128.132 119.070 -0.111 0.000 2.897 17 H HA 0.063 4.557 4.556 -0.103 0.000 0.347 17 H C -1.417 173.875 175.328 -0.060 0.000 1.068 17 H CA -1.374 54.620 56.048 -0.091 0.000 1.426 17 H CB 1.717 31.417 29.762 -0.103 0.000 1.410 17 H HN 0.404 nan 8.280 nan 0.000 0.597 18 P HA -0.173 nan 4.420 nan 0.000 0.219 18 P C 1.270 178.815 177.300 0.407 0.000 1.146 18 P CA 1.053 64.195 63.100 0.070 0.000 0.808 18 P CB -0.012 31.678 31.700 -0.016 0.000 0.779 19 F N -0.799 119.387 119.950 0.392 0.000 2.456 19 F HA -0.019 4.442 4.527 -0.109 0.000 0.298 19 F C 2.368 178.202 175.800 0.058 0.000 1.104 19 F CA 0.026 58.152 58.000 0.210 0.000 1.435 19 F CB -1.510 37.583 39.000 0.154 0.000 1.078 19 F HN -0.209 nan 8.300 nan 0.000 0.546 20 V N -0.491 119.554 119.914 0.219 0.000 2.878 20 V HA -0.025 4.031 4.120 -0.106 0.000 0.250 20 V C 2.532 178.584 176.094 -0.070 0.000 1.075 20 V CA 1.052 63.353 62.300 0.002 0.000 1.096 20 V CB -0.894 30.897 31.823 -0.055 0.000 0.724 20 V HN 0.242 nan 8.190 nan 0.000 0.467 21 A N 1.115 123.930 122.820 -0.007 0.000 1.927 21 A HA -0.174 4.082 4.320 -0.106 0.000 0.220 21 A C 0.435 178.006 177.584 -0.022 0.000 1.185 21 A CA 2.256 54.278 52.037 -0.024 0.000 0.639 21 A CB -1.883 17.126 19.000 0.016 0.000 0.820 21 A HN 0.544 nan 8.150 nan 0.000 0.451 22 P HA -0.052 nan 4.420 nan 0.000 0.225 22 P C 0.702 177.962 177.300 -0.066 0.000 1.148 22 P CA 0.806 63.911 63.100 0.009 0.000 0.779 22 P CB -0.024 31.719 31.700 0.072 0.000 0.780 23 L N -1.087 119.981 121.223 -0.258 0.000 2.818 23 L HA 0.153 4.429 4.340 -0.106 0.000 0.243 23 L C 1.775 178.320 176.870 -0.542 0.000 1.185 23 L CA 0.161 54.696 54.840 -0.509 0.000 0.988 23 L CB -0.444 41.243 42.059 -0.619 0.000 1.292 23 L HN 0.021 nan 8.230 nan 0.000 0.519 24 S N -0.343 115.216 115.700 -0.237 0.000 2.442 24 S HA -0.259 4.147 4.470 -0.106 0.000 0.236 24 S C 1.975 176.511 174.600 -0.108 0.000 1.007 24 S CA 1.080 59.184 58.200 -0.161 0.000 0.965 24 S CB -0.643 62.520 63.200 -0.062 0.000 0.773 24 S HN 0.656 nan 8.310 nan 0.000 0.504 25 Y N 1.387 121.671 120.300 -0.027 0.000 2.384 25 Y HA 0.127 4.617 4.550 -0.100 0.000 0.289 25 Y C 1.780 177.773 175.900 0.155 0.000 1.152 25 Y CA 0.483 58.617 58.100 0.056 0.000 1.258 25 Y CB -0.753 37.739 38.460 0.054 0.000 0.979 25 Y HN 0.208 nan 8.280 nan 0.000 0.549 26 L N 0.482 121.395 121.223 -0.517 0.000 2.240 26 L HA 0.012 4.288 4.340 -0.106 0.000 0.211 26 L C 0.857 177.820 176.870 0.155 0.000 1.106 26 L CA 0.110 54.724 54.840 -0.377 0.000 0.793 26 L CB -0.323 40.962 42.059 -1.290 0.000 0.927 26 L HN 0.171 nan 8.230 nan 0.000 0.446 27 L N 0.579 121.828 121.223 0.043 0.000 2.513 27 L HA 0.289 4.565 4.340 -0.106 0.000 0.272 27 L C 0.725 177.700 176.870 0.174 0.000 1.187 27 L CA 0.446 55.377 54.840 0.153 0.000 0.895 27 L CB -0.090 42.020 42.059 0.085 0.000 1.147 27 L HN 0.244 nan 8.230 nan 0.000 0.483 28 G N 2.381 111.300 108.800 0.199 0.000 2.315 28 G HA2 -0.004 3.892 3.960 -0.106 0.000 0.296 28 G HA3 -0.004 3.892 3.960 -0.106 0.000 0.296 28 G C -1.018 173.921 174.900 0.065 0.000 1.289 28 G CA -0.798 44.322 45.100 0.034 0.000 0.996 28 G HN 0.444 nan 8.290 nan 0.000 0.487 29 T N 0.243 114.728 114.554 -0.114 0.000 2.856 29 T HA 0.665 4.952 4.350 -0.106 0.000 0.283 29 T C -1.291 173.306 174.700 -0.173 0.000 1.008 29 T CA -0.000 62.094 62.100 -0.009 0.000 0.997 29 T CB 1.377 70.251 68.868 0.010 0.000 0.992 29 T HN 0.535 nan 8.240 nan 0.000 0.454 30 W N 1.532 122.908 121.300 0.127 0.000 2.819 30 W HA 0.724 5.315 4.660 -0.114 0.000 0.337 30 W C 0.096 176.709 176.519 0.156 0.000 1.077 30 W CA -0.973 56.463 57.345 0.152 0.000 1.226 30 W CB 1.494 31.078 29.460 0.205 0.000 1.419 30 W HN 0.387 nan 8.180 nan 0.000 0.502 31 R N 1.473 122.188 120.500 0.359 0.000 2.621 31 R HA 0.796 5.072 4.340 -0.106 0.000 0.284 31 R C -0.174 176.272 176.300 0.243 0.000 0.998 31 R CA -0.366 55.919 56.100 0.309 0.000 0.895 31 R CB 1.830 32.303 30.300 0.287 0.000 1.195 31 R HN 0.789 nan 8.270 nan 0.000 0.450 32 G N 1.718 110.621 108.800 0.172 0.000 2.529 32 G HA2 0.229 4.125 3.960 -0.106 0.000 0.238 32 G HA3 0.229 4.125 3.960 -0.106 0.000 0.238 32 G C -1.876 172.980 174.900 -0.073 0.000 1.207 32 G CA -0.506 44.635 45.100 0.068 0.000 0.928 32 G HN 0.582 nan 8.290 nan 0.000 0.495 33 Q N -1.176 118.519 119.800 -0.174 0.000 2.511 33 Q HA 0.704 4.980 4.340 -0.106 0.000 0.289 33 Q C -0.610 175.070 176.000 -0.534 0.000 1.021 33 Q CA -0.851 54.734 55.803 -0.365 0.000 0.785 33 Q CB 2.066 30.639 28.738 -0.274 0.000 1.472 33 Q HN 1.359 nan 8.270 nan 0.000 0.411 34 G N -0.064 108.148 108.800 -0.981 0.000 2.725 34 G HA2 0.559 4.455 3.960 -0.106 0.000 0.288 34 G HA3 0.559 4.455 3.960 -0.106 0.000 0.288 34 G C -1.853 172.463 174.900 -0.973 0.000 1.399 34 G CA -0.600 43.822 45.100 -1.130 0.000 0.859 34 G HN 0.634 nan 8.290 nan 0.000 0.479 35 E N -0.812 119.045 120.200 -0.572 0.000 2.256 35 E HA 0.592 4.879 4.350 -0.106 0.000 0.268 35 E C -0.396 175.979 176.600 -0.376 0.000 0.877 35 E CA -0.868 55.294 56.400 -0.396 0.000 0.757 35 E CB 1.913 31.439 29.700 -0.291 0.000 1.183 35 E HN 0.715 nan 8.360 nan 0.000 0.418 36 G N 2.763 111.055 108.800 -0.847 0.000 2.432 36 G HA2 0.603 4.499 3.960 -0.106 0.000 0.331 36 G HA3 0.603 4.499 3.960 -0.106 0.000 0.331 36 G C -1.091 173.351 174.900 -0.762 0.000 1.170 36 G CA -0.481 43.905 45.100 -1.190 0.000 0.943 36 G HN 0.627 nan 8.290 nan 0.000 0.483 37 E N -0.696 119.380 120.200 -0.207 0.000 2.416 37 E HA 0.636 4.922 4.350 -0.106 0.000 0.280 37 E C -2.220 174.637 176.600 0.429 0.000 1.055 37 E CA -1.050 55.407 56.400 0.095 0.000 0.825 37 E CB 2.311 32.022 29.700 0.018 0.000 1.312 37 E HN 0.440 nan 8.360 nan 0.000 0.452 38 Y N -0.314 120.071 120.300 0.142 0.000 2.598 38 Y HA 0.197 4.685 4.550 -0.102 0.000 0.333 38 Y C -2.478 173.461 175.900 0.065 0.000 1.196 38 Y CA -1.465 56.700 58.100 0.108 0.000 1.145 38 Y CB 1.791 40.311 38.460 0.100 0.000 1.349 38 Y HN 0.405 nan 8.280 nan 0.000 0.469 39 P HA -0.132 nan 4.420 nan 0.000 0.220 39 P C 1.027 178.326 177.300 -0.003 0.000 1.144 39 P CA 2.598 65.622 63.100 -0.127 0.000 0.800 39 P CB 0.121 31.680 31.700 -0.234 0.000 0.772 40 T N -3.922 110.686 114.554 0.089 0.000 3.081 40 T HA 0.213 4.500 4.350 -0.106 0.000 0.250 40 T C 0.844 175.623 174.700 0.132 0.000 1.100 40 T CA -0.199 61.973 62.100 0.120 0.000 1.038 40 T CB -0.665 68.305 68.868 0.169 0.000 0.962 40 T HN 0.158 nan 8.240 nan 0.000 0.516 41 I N -1.583 119.090 120.570 0.172 0.000 2.934 41 I HA 0.729 4.835 4.170 -0.106 0.000 0.306 41 I C -2.978 173.242 176.117 0.171 0.000 1.110 41 I CA -3.165 58.241 61.300 0.177 0.000 1.019 41 I CB 1.887 40.031 38.000 0.239 0.000 1.227 41 I HN -0.305 nan 8.210 nan 0.000 0.434 42 P HA 0.232 nan 4.420 nan 0.000 0.278 42 P C -0.459 176.976 177.300 0.225 0.000 1.238 42 P CA -0.112 63.079 63.100 0.152 0.000 0.794 42 P CB 1.173 32.947 31.700 0.123 0.000 0.955 43 S N 1.553 117.341 115.700 0.147 0.000 2.568 43 S HA 0.408 4.815 4.470 -0.106 0.000 0.282 43 S C 0.158 174.867 174.600 0.182 0.000 1.338 43 S CA 0.041 58.295 58.200 0.090 0.000 1.045 43 S CB -0.481 62.715 63.200 -0.005 0.000 0.873 43 S HN 0.503 nan 8.310 nan 0.000 0.516 44 F N -0.520 119.461 119.950 0.052 0.000 2.643 44 F HA 0.782 5.243 4.527 -0.109 0.000 0.314 44 F C -0.530 175.306 175.800 0.060 0.000 1.096 44 F CA -1.467 56.566 58.000 0.055 0.000 0.953 44 F CB 1.276 40.316 39.000 0.066 0.000 1.345 44 F HN 0.287 nan 8.300 nan 0.000 0.468 45 R N 0.723 121.367 120.500 0.240 0.000 2.832 45 R HA 0.673 4.949 4.340 -0.106 0.000 0.271 45 R C -1.863 174.595 176.300 0.263 0.000 0.996 45 R CA -1.118 55.029 56.100 0.080 0.000 0.977 45 R CB 2.443 32.726 30.300 -0.027 0.000 1.168 45 R HN 0.899 nan 8.270 nan 0.000 0.482 46 Y N -2.491 117.794 120.300 -0.025 0.000 2.609 46 Y HA 0.678 5.166 4.550 -0.105 0.000 0.336 46 Y C -0.466 175.230 175.900 -0.339 0.000 1.129 46 Y CA -1.429 56.602 58.100 -0.115 0.000 1.040 46 Y CB 0.995 39.442 38.460 -0.022 0.000 1.310 46 Y HN 0.659 nan 8.280 nan 0.000 0.460 47 G N 0.578 109.005 108.800 -0.622 0.000 2.425 47 G HA2 0.528 4.424 3.960 -0.106 0.000 0.302 47 G HA3 0.528 4.424 3.960 -0.106 0.000 0.302 47 G C -1.585 172.516 174.900 -1.332 0.000 1.159 47 G CA -0.669 43.705 45.100 -1.211 0.000 0.865 47 G HN 0.843 nan 8.290 nan 0.000 0.515 48 E N -0.291 119.370 120.200 -0.899 0.000 2.331 48 E HA 0.416 4.702 4.350 -0.106 0.000 0.275 48 E C -1.475 175.159 176.600 0.057 0.000 0.895 48 E CA -0.633 55.581 56.400 -0.311 0.000 0.753 48 E CB 2.428 32.198 29.700 0.117 0.000 1.216 48 E HN 0.470 nan 8.360 nan 0.000 0.434 49 E N 4.234 124.617 120.200 0.305 0.000 2.256 49 E HA 0.461 4.748 4.350 -0.106 0.000 0.268 49 E C -1.367 175.371 176.600 0.229 0.000 0.877 49 E CA -0.606 56.011 56.400 0.362 0.000 0.757 49 E CB 1.323 31.294 29.700 0.453 0.000 1.183 49 E HN 0.449 nan 8.360 nan 0.000 0.418 50 I N 3.475 124.182 120.570 0.228 0.000 2.545 50 I HA 0.466 4.572 4.170 -0.106 0.000 0.292 50 I C -0.347 175.820 176.117 0.083 0.000 1.040 50 I CA -0.843 60.502 61.300 0.076 0.000 1.068 50 I CB 2.085 40.149 38.000 0.106 0.000 1.251 50 I HN 0.373 nan 8.210 nan 0.000 0.424 51 R N 5.174 125.596 120.500 -0.130 0.000 2.494 51 R HA 0.616 4.893 4.340 -0.106 0.000 0.305 51 R C -1.917 174.246 176.300 -0.227 0.000 0.959 51 R CA -0.462 55.606 56.100 -0.054 0.000 0.864 51 R CB 1.275 31.553 30.300 -0.036 0.000 1.159 51 R HN 0.367 nan 8.270 nan 0.000 0.446 52 F N 2.231 122.258 119.950 0.129 0.000 2.482 52 F HA 0.453 4.929 4.527 -0.085 0.000 0.331 52 F C 0.155 175.987 175.800 0.053 0.000 1.115 52 F CA -0.169 57.854 58.000 0.038 0.000 0.955 52 F CB 2.247 41.229 39.000 -0.031 0.000 1.136 52 F HN 0.608 nan 8.300 nan 0.000 0.452 53 S N 1.568 117.407 115.700 0.230 0.000 2.671 53 S HA 0.875 5.282 4.470 -0.106 0.000 0.277 53 S C -1.318 173.420 174.600 0.230 0.000 1.165 53 S CA -0.825 57.483 58.200 0.181 0.000 0.822 53 S CB 2.661 65.911 63.200 0.084 0.000 1.150 53 S HN 0.853 nan 8.310 nan 0.000 0.479 54 H N -2.243 116.874 119.070 0.079 0.000 2.990 54 H HA 0.783 5.274 4.556 -0.109 0.000 0.336 54 H C -0.988 174.379 175.328 0.064 0.000 1.306 54 H CA -0.821 55.275 56.048 0.080 0.000 1.118 54 H CB 1.233 31.033 29.762 0.063 0.000 1.856 54 H HN 0.405 nan 8.280 nan 0.000 0.538 55 S N 0.116 115.787 115.700 -0.048 0.000 2.941 55 S HA 0.399 4.806 4.470 -0.106 0.000 0.251 55 S C 1.253 175.890 174.600 0.060 0.000 1.029 55 S CA -0.032 58.120 58.200 -0.080 0.000 1.062 55 S CB 0.623 63.819 63.200 -0.007 0.000 0.977 55 S HN 1.321 nan 8.310 nan 0.000 0.552 56 G N 1.862 110.847 108.800 0.309 0.000 2.176 56 G HA2 -0.237 3.660 3.960 -0.106 0.000 0.253 56 G HA3 -0.237 3.660 3.960 -0.106 0.000 0.253 56 G C 0.073 175.104 174.900 0.217 0.000 0.979 56 G CA 0.005 45.275 45.100 0.284 0.000 0.641 56 G HN 0.351 nan 8.290 nan 0.000 0.530 57 K N 0.514 121.003 120.400 0.148 0.000 2.098 57 K HA 0.449 4.705 4.320 -0.106 0.000 0.244 57 K C -2.143 174.361 176.600 -0.161 0.000 1.014 57 K CA -1.839 54.454 56.287 0.010 0.000 0.917 57 K CB 0.993 33.489 32.500 -0.007 0.000 1.072 57 K HN 0.040 nan 8.250 nan 0.000 0.477 58 P HA 0.094 nan 4.420 nan 0.000 0.228 58 P C -0.771 176.473 177.300 -0.094 0.000 1.748 58 P CA 0.009 62.790 63.100 -0.532 0.000 0.909 58 P CB -0.031 31.255 31.700 -0.690 0.000 1.882 59 V N 1.057 120.972 119.914 0.001 0.000 2.891 59 V HA 0.387 4.443 4.120 -0.106 0.000 0.304 59 V C -0.065 176.140 176.094 0.185 0.000 1.171 59 V CA -0.677 61.694 62.300 0.118 0.000 0.943 59 V CB 2.788 34.679 31.823 0.115 0.000 1.037 59 V HN 0.004 nan 8.190 nan 0.000 0.427 60 I N 3.132 123.844 120.570 0.236 0.000 2.362 60 I HA 0.706 4.812 4.170 -0.106 0.000 0.289 60 I C 0.587 176.898 176.117 0.323 0.000 0.994 60 I CA -0.593 60.845 61.300 0.229 0.000 1.158 60 I CB 1.857 39.899 38.000 0.070 0.000 1.315 60 I HN 0.755 nan 8.210 nan 0.000 0.451 61 A N 6.330 129.320 122.820 0.284 0.000 2.401 61 A HA 0.393 4.650 4.320 -0.106 0.000 0.259 61 A C -1.137 176.488 177.584 0.068 0.000 1.103 61 A CA 0.094 52.206 52.037 0.125 0.000 0.789 61 A CB 0.242 19.325 19.000 0.138 0.000 1.035 61 A HN 0.649 nan 8.150 nan 0.000 0.491 62 Y N 1.847 122.009 120.300 -0.230 0.000 2.391 62 Y HA 0.604 5.110 4.550 -0.073 0.000 0.341 62 Y C -0.123 175.597 175.900 -0.299 0.000 0.965 62 Y CA -0.255 57.641 58.100 -0.341 0.000 1.067 62 Y CB 2.012 40.382 38.460 -0.151 0.000 1.199 62 Y HN 0.846 nan 8.280 nan 0.000 0.450 63 T N 3.896 117.921 114.554 -0.882 0.000 2.933 63 T HA 0.451 4.737 4.350 -0.106 0.000 0.305 63 T C -1.433 172.809 174.700 -0.763 0.000 1.092 63 T CA -0.955 60.685 62.100 -0.767 0.000 1.008 63 T CB 1.982 70.634 68.868 -0.361 0.000 1.102 63 T HN 0.807 nan 8.240 nan 0.000 0.469 64 Q N 1.699 121.151 119.800 -0.580 0.000 2.375 64 Q HA 0.608 4.884 4.340 -0.106 0.000 0.271 64 Q C -1.528 174.433 176.000 -0.064 0.000 1.074 64 Q CA -0.866 54.787 55.803 -0.251 0.000 0.808 64 Q CB 1.917 30.576 28.738 -0.132 0.000 1.327 64 Q HN 0.915 nan 8.270 nan 0.000 0.441 65 K N 0.277 120.724 120.400 0.079 0.000 2.477 65 K HA 0.734 4.990 4.320 -0.106 0.000 0.255 65 K C -1.220 175.543 176.600 0.273 0.000 0.952 65 K CA -0.700 55.689 56.287 0.170 0.000 0.826 65 K CB 2.139 34.754 32.500 0.192 0.000 1.331 65 K HN 0.644 nan 8.250 nan 0.000 0.437 66 T N -1.687 113.025 114.554 0.264 0.000 2.901 66 T HA 0.800 5.086 4.350 -0.106 0.000 0.293 66 T C -1.296 173.612 174.700 0.347 0.000 1.084 66 T CA -0.866 61.329 62.100 0.158 0.000 1.008 66 T CB 0.742 69.625 68.868 0.024 0.000 1.170 66 T HN 0.921 nan 8.240 nan 0.000 0.509 67 W N -0.577 120.823 121.300 0.167 0.000 3.074 67 W HA 0.702 5.292 4.660 -0.117 0.000 0.332 67 W C -1.545 175.065 176.519 0.151 0.000 1.253 67 W CA -1.345 56.073 57.345 0.121 0.000 1.180 67 W CB 0.904 30.417 29.460 0.089 0.000 1.445 67 W HN 0.685 nan 8.180 nan 0.000 0.573 68 K N 2.159 122.758 120.400 0.331 0.000 2.368 68 K HA 0.165 4.421 4.320 -0.106 0.000 0.282 68 K C 0.865 177.667 176.600 0.338 0.000 1.035 68 K CA -0.374 56.057 56.287 0.240 0.000 0.973 68 K CB 1.259 33.863 32.500 0.173 0.000 0.957 68 K HN 0.563 nan 8.250 nan 0.000 0.474 69 L N 2.019 123.375 121.223 0.222 0.000 2.046 69 L HA -0.205 4.072 4.340 -0.106 0.000 0.208 69 L C 2.245 179.240 176.870 0.208 0.000 1.077 69 L CA 1.266 56.251 54.840 0.241 0.000 0.747 69 L CB -0.247 41.884 42.059 0.119 0.000 0.896 69 L HN 0.673 nan 8.230 nan 0.000 0.432 70 E N -0.136 120.154 120.200 0.149 0.000 2.274 70 E HA -0.147 4.140 4.350 -0.106 0.000 0.194 70 E C 1.914 178.575 176.600 0.101 0.000 0.996 70 E CA 1.273 57.738 56.400 0.107 0.000 0.840 70 E CB 0.172 29.922 29.700 0.083 0.000 0.772 70 E HN 0.487 nan 8.360 nan 0.000 0.491 71 S N -3.167 112.609 115.700 0.126 0.000 2.663 71 S HA 0.331 4.737 4.470 -0.106 0.000 0.247 71 S C 1.664 176.319 174.600 0.091 0.000 1.074 71 S CA 0.239 58.495 58.200 0.093 0.000 0.955 71 S CB 0.508 63.757 63.200 0.081 0.000 0.901 71 S HN 0.418 nan 8.310 nan 0.000 0.505 72 G N 1.727 110.627 108.800 0.167 0.000 2.159 72 G HA2 -0.100 3.797 3.960 -0.106 0.000 0.256 72 G HA3 -0.100 3.797 3.960 -0.106 0.000 0.256 72 G C 0.321 175.286 174.900 0.108 0.000 0.977 72 G CA 0.009 45.162 45.100 0.087 0.000 0.652 72 G HN 1.445 nan 8.290 nan 0.000 0.531 73 A N 0.953 123.863 122.820 0.149 0.000 2.524 73 A HA 0.593 4.850 4.320 -0.106 0.000 0.250 73 A C -1.321 176.370 177.584 0.177 0.000 1.078 73 A CA -0.470 51.638 52.037 0.118 0.000 0.761 73 A CB 0.126 19.180 19.000 0.090 0.000 1.012 73 A HN 0.205 nan 8.150 nan 0.000 0.500 74 P HA 0.124 nan 4.420 nan 0.000 0.265 74 P C 0.123 177.499 177.300 0.127 0.000 1.193 74 P CA 0.617 63.812 63.100 0.158 0.000 0.765 74 P CB 0.476 32.227 31.700 0.086 0.000 0.823 75 M N 1.016 120.703 119.600 0.145 0.000 2.320 75 M HA 0.287 4.703 4.480 -0.106 0.000 0.219 75 M C 0.636 176.987 176.300 0.085 0.000 0.766 75 M CA -0.663 54.687 55.300 0.082 0.000 1.815 75 M CB -0.103 32.526 32.600 0.049 0.000 1.149 75 M HN 0.291 nan 8.290 nan 0.000 0.894 76 H N 0.081 119.129 119.070 -0.037 0.000 2.871 76 H HA 0.422 4.918 4.556 -0.099 0.000 0.355 76 H C -1.173 174.147 175.328 -0.014 0.000 1.092 76 H CA 0.392 56.416 56.048 -0.040 0.000 1.420 76 H CB 0.583 30.296 29.762 -0.082 0.000 1.400 76 H HN 0.521 nan 8.280 nan 0.000 0.604 77 A N 3.892 126.517 122.820 -0.326 0.000 2.469 77 A HA 0.623 4.879 4.320 -0.106 0.000 0.299 77 A C -1.119 176.277 177.584 -0.313 0.000 1.098 77 A CA -0.388 51.537 52.037 -0.187 0.000 0.737 77 A CB 1.555 20.483 19.000 -0.121 0.000 1.312 77 A HN 0.894 nan 8.150 nan 0.000 0.414 78 E N -0.611 119.496 120.200 -0.155 0.000 2.423 78 E HA 0.715 5.002 4.350 -0.106 0.000 0.280 78 E C -1.063 175.417 176.600 -0.200 0.000 1.030 78 E CA -0.546 55.787 56.400 -0.111 0.000 0.812 78 E CB 1.718 31.470 29.700 0.087 0.000 1.313 78 E HN 1.173 nan 8.360 nan 0.000 0.456 79 S N -0.425 115.199 115.700 -0.127 0.000 2.565 79 S HA 0.939 5.345 4.470 -0.106 0.000 0.269 79 S C -0.126 174.436 174.600 -0.063 0.000 1.153 79 S CA -0.147 57.925 58.200 -0.214 0.000 0.835 79 S CB 1.708 64.781 63.200 -0.212 0.000 1.122 79 S HN 1.318 nan 8.310 nan 0.000 0.462 80 G N 0.134 108.834 108.800 -0.167 0.000 2.364 80 G HA2 0.522 4.418 3.960 -0.106 0.000 0.286 80 G HA3 0.522 4.418 3.960 -0.106 0.000 0.286 80 G C -2.610 171.927 174.900 -0.605 0.000 1.241 80 G CA -0.624 44.352 45.100 -0.207 0.000 0.887 80 G HN 0.820 nan 8.290 nan 0.000 0.484 81 Y N -0.894 119.584 120.300 0.297 0.000 2.433 81 Y HA 0.673 5.207 4.550 -0.026 0.000 0.337 81 Y C -1.050 175.029 175.900 0.299 0.000 1.026 81 Y CA -0.747 57.532 58.100 0.298 0.000 1.037 81 Y CB 2.213 40.770 38.460 0.162 0.000 1.245 81 Y HN 0.406 nan 8.280 nan 0.000 0.443 82 F N 2.635 122.688 119.950 0.172 0.000 2.415 82 F HA 0.616 5.064 4.527 -0.132 0.000 0.348 82 F C 0.135 175.973 175.800 0.064 0.000 1.119 82 F CA -1.214 56.823 58.000 0.061 0.000 1.069 82 F CB 1.463 40.441 39.000 -0.037 0.000 1.124 82 F HN 0.254 nan 8.300 nan 0.000 0.472 83 R N 4.175 124.770 120.500 0.157 0.000 2.443 83 R HA 0.307 4.584 4.340 -0.106 0.000 0.287 83 R C -2.770 173.588 176.300 0.097 0.000 1.425 83 R CA -1.678 54.493 56.100 0.119 0.000 1.300 83 R CB 1.027 31.383 30.300 0.093 0.000 1.129 83 R HN 0.275 nan 8.270 nan 0.000 0.577 84 P HA 0.270 nan 4.420 nan 0.000 0.281 84 P C -0.707 176.655 177.300 0.105 0.000 1.249 84 P CA -0.525 62.638 63.100 0.105 0.000 0.810 84 P CB 1.424 33.075 31.700 -0.082 0.000 1.008 85 R N 1.822 122.384 120.500 0.103 0.000 2.837 85 R HA 0.390 4.667 4.340 -0.106 0.000 0.271 85 R C -1.830 174.394 176.300 -0.128 0.000 0.993 85 R CA -1.905 54.083 56.100 -0.187 0.000 0.931 85 R CB 1.454 31.641 30.300 -0.189 0.000 1.206 85 R HN 0.206 nan 8.270 nan 0.000 0.474 86 P HA -0.128 nan 4.420 nan 0.000 0.225 86 P C 0.259 177.491 177.300 -0.113 0.000 1.148 86 P CA 1.088 64.096 63.100 -0.155 0.000 0.779 86 P CB 0.101 31.676 31.700 -0.208 0.000 0.780 87 D N -1.187 119.125 120.400 -0.147 0.000 2.378 87 D HA 0.024 4.600 4.640 -0.106 0.000 0.227 87 D C 1.465 177.641 176.300 -0.206 0.000 1.012 87 D CA 0.760 54.678 54.000 -0.137 0.000 0.905 87 D CB -1.050 39.685 40.800 -0.109 0.000 0.895 87 D HN 0.236 nan 8.370 nan 0.000 0.532 88 G N -0.068 108.543 108.800 -0.316 0.000 2.176 88 G HA2 -0.283 3.614 3.960 -0.106 0.000 0.253 88 G HA3 -0.283 3.614 3.960 -0.106 0.000 0.253 88 G C 0.399 175.035 174.900 -0.439 0.000 0.979 88 G CA 0.450 45.121 45.100 -0.714 0.000 0.641 88 G HN 0.850 nan 8.290 nan 0.000 0.530 89 S N -0.463 115.143 115.700 -0.157 0.000 2.632 89 S HA 0.804 5.211 4.470 -0.106 0.000 0.267 89 S C -0.006 174.651 174.600 0.094 0.000 1.276 89 S CA 0.083 58.261 58.200 -0.037 0.000 0.998 89 S CB 2.486 65.664 63.200 -0.038 0.000 0.953 89 S HN 1.495 nan 8.310 nan 0.000 0.547 90 I N -0.036 120.584 120.570 0.084 0.000 2.787 90 I HA 0.426 4.532 4.170 -0.106 0.000 0.294 90 I C -1.760 174.368 176.117 0.018 0.000 1.365 90 I CA -0.458 60.899 61.300 0.095 0.000 1.029 90 I CB 1.984 40.084 38.000 0.168 0.000 1.313 90 I HN 0.858 nan 8.210 nan 0.000 0.431 91 E N 5.847 126.045 120.200 -0.003 0.000 2.212 91 E HA 0.663 4.949 4.350 -0.106 0.000 0.268 91 E C -1.546 174.994 176.600 -0.099 0.000 0.902 91 E CA -0.937 55.440 56.400 -0.039 0.000 0.779 91 E CB 3.172 32.868 29.700 -0.007 0.000 1.172 91 E HN 0.303 nan 8.360 nan 0.000 0.409 92 V N 2.179 121.991 119.914 -0.170 0.000 2.577 92 V HA 0.312 4.368 4.120 -0.106 0.000 0.303 92 V C -0.486 175.529 176.094 -0.131 0.000 1.042 92 V CA -0.910 61.210 62.300 -0.299 0.000 0.872 92 V CB 1.848 33.242 31.823 -0.716 0.000 0.998 92 V HN 0.541 nan 8.190 nan 0.000 0.423 93 V N 3.393 123.299 119.914 -0.014 0.000 2.495 93 V HA 0.782 4.839 4.120 -0.106 0.000 0.298 93 V C -0.629 175.523 176.094 0.096 0.000 1.031 93 V CA -0.562 61.772 62.300 0.056 0.000 0.871 93 V CB 1.672 33.563 31.823 0.113 0.000 0.988 93 V HN 0.687 nan 8.190 nan 0.000 0.432 94 I N 3.408 124.027 120.570 0.081 0.000 2.619 94 I HA 0.810 4.916 4.170 -0.106 0.000 0.292 94 I C 0.084 176.254 176.117 0.089 0.000 1.100 94 I CA -0.849 60.519 61.300 0.113 0.000 1.043 94 I CB 2.256 40.337 38.000 0.135 0.000 1.239 94 I HN 0.909 nan 8.210 nan 0.000 0.420 95 A N 5.822 128.689 122.820 0.078 0.000 2.330 95 A HA 0.748 5.004 4.320 -0.106 0.000 0.327 95 A C -0.834 176.761 177.584 0.019 0.000 1.155 95 A CA -0.502 51.563 52.037 0.045 0.000 0.803 95 A CB 1.135 20.158 19.000 0.039 0.000 1.208 95 A HN 0.722 nan 8.150 nan 0.000 0.477 96 Q N 0.769 120.570 119.800 0.001 0.000 2.306 96 Q HA 0.351 4.627 4.340 -0.106 0.000 0.265 96 Q C 0.976 176.894 176.000 -0.135 0.000 1.022 96 Q CA -0.118 55.644 55.803 -0.069 0.000 0.853 96 Q CB 1.819 30.576 28.738 0.031 0.000 1.327 96 Q HN 0.942 nan 8.270 nan 0.000 0.449 97 S N -0.285 115.252 115.700 -0.271 0.000 2.440 97 S HA -0.179 4.227 4.470 -0.106 0.000 0.238 97 S C 1.623 176.142 174.600 -0.135 0.000 1.010 97 S CA 1.772 59.851 58.200 -0.202 0.000 0.972 97 S CB -0.609 62.443 63.200 -0.247 0.000 0.774 97 S HN 0.820 nan 8.310 nan 0.000 0.501 98 T N -2.468 112.009 114.554 -0.127 0.000 3.118 98 T HA 0.450 4.736 4.350 -0.106 0.000 0.260 98 T C 1.563 176.251 174.700 -0.020 0.000 1.139 98 T CA 0.590 62.666 62.100 -0.040 0.000 1.085 98 T CB -0.363 68.521 68.868 0.028 0.000 0.934 98 T HN 1.228 nan 8.240 nan 0.000 0.518 99 G N 0.829 109.614 108.800 -0.025 0.000 2.144 99 G HA2 -0.155 3.742 3.960 -0.106 0.000 0.218 99 G HA3 -0.155 3.742 3.960 -0.106 0.000 0.218 99 G C -0.145 174.756 174.900 0.001 0.000 0.988 99 G CA -0.167 44.926 45.100 -0.012 0.000 0.659 99 G HN 0.575 nan 8.290 nan 0.000 0.522 100 L N 0.662 121.892 121.223 0.011 0.000 2.379 100 L HA 0.768 5.045 4.340 -0.106 0.000 0.269 100 L C 0.973 177.859 176.870 0.026 0.000 1.084 100 L CA -1.081 53.771 54.840 0.021 0.000 0.802 100 L CB 1.592 43.672 42.059 0.035 0.000 1.175 100 L HN 0.258 nan 8.230 nan 0.000 0.448 101 V N -0.488 119.441 119.914 0.025 0.000 2.960 101 V HA 0.765 4.822 4.120 -0.106 0.000 0.315 101 V C -0.776 175.335 176.094 0.029 0.000 1.087 101 V CA -0.608 61.712 62.300 0.032 0.000 0.982 101 V CB 1.895 33.736 31.823 0.031 0.000 1.039 101 V HN 0.950 nan 8.190 nan 0.000 0.437 102 E N 1.718 121.937 120.200 0.032 0.000 2.343 102 E HA 0.688 4.975 4.350 -0.106 0.000 0.278 102 E C -2.087 174.520 176.600 0.012 0.000 0.910 102 E CA -0.922 55.490 56.400 0.019 0.000 0.757 102 E CB 2.620 32.331 29.700 0.017 0.000 1.218 102 E HN 0.555 nan 8.360 nan 0.000 0.435 103 V N 2.960 122.875 119.914 0.002 0.000 2.357 103 V HA 0.298 4.355 4.120 -0.106 0.000 0.284 103 V C -0.358 175.722 176.094 -0.022 0.000 1.018 103 V CA -0.763 61.533 62.300 -0.007 0.000 0.841 103 V CB 1.253 33.077 31.823 0.000 0.000 0.991 103 V HN 0.635 nan 8.190 nan 0.000 0.437 104 Q N 4.328 124.099 119.800 -0.047 0.000 2.282 104 Q HA 0.609 4.886 4.340 -0.106 0.000 0.260 104 Q C -0.875 175.091 176.000 -0.057 0.000 0.964 104 Q CA -0.588 55.181 55.803 -0.058 0.000 0.880 104 Q CB 2.950 31.627 28.738 -0.101 0.000 1.286 104 Q HN 0.595 nan 8.270 nan 0.000 0.445 105 K N 0.457 120.837 120.400 -0.035 0.000 2.426 105 K HA 0.850 5.107 4.320 -0.106 0.000 0.251 105 K C -0.237 176.357 176.600 -0.011 0.000 0.941 105 K CA -0.698 55.575 56.287 -0.023 0.000 0.808 105 K CB 2.463 34.955 32.500 -0.014 0.000 1.265 105 K HN 0.830 nan 8.250 nan 0.000 0.432 106 G N 0.320 109.119 108.800 -0.001 0.000 2.498 106 G HA2 0.282 4.179 3.960 -0.106 0.000 0.181 106 G HA3 0.282 4.179 3.960 -0.106 0.000 0.181 106 G C -1.330 173.581 174.900 0.019 0.000 1.169 106 G CA -0.239 44.867 45.100 0.011 0.000 0.992 106 G HN 0.633 nan 8.290 nan 0.000 0.490 107 T N -1.905 112.671 114.554 0.037 0.000 2.883 107 T HA 0.726 5.013 4.350 -0.106 0.000 0.301 107 T C -1.022 173.740 174.700 0.103 0.000 1.158 107 T CA -0.490 61.617 62.100 0.011 0.000 1.007 107 T CB 1.924 70.761 68.868 -0.051 0.000 1.186 107 T HN 1.688 nan 8.240 nan 0.000 0.499 108 Y N 0.091 120.409 120.300 0.030 0.000 2.524 108 Y HA 0.797 5.285 4.550 -0.103 0.000 0.344 108 Y C -0.659 175.267 175.900 0.043 0.000 1.012 108 Y CA -1.348 56.785 58.100 0.054 0.000 1.068 108 Y CB 1.625 40.124 38.460 0.065 0.000 1.249 108 Y HN 0.746 nan 8.280 nan 0.000 0.468 109 N N 2.319 121.133 118.700 0.191 0.000 2.442 109 N HA 0.239 4.915 4.740 -0.106 0.000 0.274 109 N C 0.000 175.610 175.510 0.167 0.000 1.002 109 N CA -0.379 52.721 53.050 0.083 0.000 0.910 109 N CB 2.259 40.772 38.487 0.044 0.000 1.244 109 N HN 0.716 nan 8.380 nan 0.000 0.492 110 V N 2.723 122.730 119.914 0.155 0.000 2.358 110 V HA -0.144 3.912 4.120 -0.106 0.000 0.246 110 V C 1.487 177.619 176.094 0.064 0.000 1.047 110 V CA 1.442 63.840 62.300 0.165 0.000 1.035 110 V CB -0.222 31.698 31.823 0.162 0.000 0.658 110 V HN 0.627 nan 8.190 nan 0.000 0.452 111 D N -0.024 120.398 120.400 0.036 0.000 2.178 111 D HA -0.133 4.443 4.640 -0.106 0.000 0.202 111 D C 2.092 178.385 176.300 -0.011 0.000 0.974 111 D CA 1.136 55.141 54.000 0.008 0.000 0.841 111 D CB -0.021 40.782 40.800 0.005 0.000 0.953 111 D HN 0.559 nan 8.370 nan 0.000 0.478 112 E N 0.151 120.349 120.200 -0.004 0.000 2.447 112 E HA 0.025 4.312 4.350 -0.106 0.000 0.195 112 E C -0.101 176.464 176.600 -0.059 0.000 1.028 112 E CA -0.091 56.299 56.400 -0.018 0.000 0.876 112 E CB 0.221 29.925 29.700 0.006 0.000 0.885 112 E HN 0.203 nan 8.360 nan 0.000 0.500 113 Q N 0.851 120.602 119.800 -0.082 0.000 2.452 113 Q HA -0.168 4.109 4.340 -0.106 0.000 0.318 113 Q C -0.798 175.163 176.000 -0.065 0.000 1.386 113 Q CA 0.539 56.198 55.803 -0.241 0.000 0.872 113 Q CB -1.724 26.631 28.738 -0.638 0.000 1.151 113 Q HN 0.232 nan 8.270 nan 0.000 0.417 114 S N -0.789 114.966 115.700 0.092 0.000 2.599 114 S HA 0.919 5.325 4.470 -0.106 0.000 0.294 114 S C -0.271 174.469 174.600 0.233 0.000 1.094 114 S CA -0.989 57.303 58.200 0.154 0.000 0.931 114 S CB 2.457 65.718 63.200 0.102 0.000 1.093 114 S HN 0.301 nan 8.310 nan 0.000 0.488 115 I N 0.749 121.480 120.570 0.267 0.000 2.534 115 I HA 0.445 4.551 4.170 -0.106 0.000 0.288 115 I C -0.899 175.374 176.117 0.259 0.000 1.077 115 I CA -0.581 60.889 61.300 0.284 0.000 1.051 115 I CB 2.354 40.532 38.000 0.297 0.000 1.234 115 I HN 0.564 nan 8.210 nan 0.000 0.425 116 K N 7.226 127.729 120.400 0.171 0.000 2.413 116 K HA 0.763 5.019 4.320 -0.106 0.000 0.257 116 K C -1.429 175.219 176.600 0.081 0.000 0.946 116 K CA -0.577 55.776 56.287 0.111 0.000 0.823 116 K CB 2.445 34.986 32.500 0.069 0.000 1.109 116 K HN 0.436 nan 8.250 nan 0.000 0.427 117 L N 2.776 124.038 121.223 0.064 0.000 2.401 117 L HA 0.564 4.840 4.340 -0.106 0.000 0.266 117 L C -1.017 175.858 176.870 0.008 0.000 0.991 117 L CA -1.130 53.726 54.840 0.027 0.000 0.818 117 L CB 2.024 44.094 42.059 0.017 0.000 1.321 117 L HN 0.398 nan 8.230 nan 0.000 0.413 118 K N 0.606 121.005 120.400 -0.002 0.000 2.422 118 K HA 0.469 4.725 4.320 -0.106 0.000 0.251 118 K C -0.685 175.909 176.600 -0.009 0.000 0.933 118 K CA -0.629 55.656 56.287 -0.004 0.000 0.798 118 K CB 2.110 34.610 32.500 -0.000 0.000 1.238 118 K HN 0.556 nan 8.250 nan 0.000 0.428 119 S N 0.059 115.754 115.700 -0.008 0.000 2.531 119 S HA 0.052 4.459 4.470 -0.106 0.000 0.279 119 S C 0.207 174.803 174.600 -0.006 0.000 1.305 119 S CA -0.275 57.919 58.200 -0.009 0.000 1.058 119 S CB 0.987 64.184 63.200 -0.006 0.000 0.899 119 S HN 0.666 nan 8.310 nan 0.000 0.493 120 D N 1.432 121.828 120.400 -0.007 0.000 2.305 120 D HA 0.233 4.810 4.640 -0.106 0.000 0.206 120 D C 0.083 176.382 176.300 -0.001 0.000 0.974 120 D CA 0.334 54.332 54.000 -0.004 0.000 0.871 120 D CB 0.065 40.862 40.800 -0.005 0.000 0.947 120 D HN 0.623 nan 8.370 nan 0.000 0.516 121 L N -0.048 121.175 121.223 -0.001 0.000 2.549 121 L HA 0.424 4.700 4.340 -0.106 0.000 0.259 121 L C -1.931 174.941 176.870 0.003 0.000 0.934 121 L CA -0.625 54.216 54.840 0.002 0.000 0.865 121 L CB 2.082 44.144 42.059 0.004 0.000 1.352 121 L HN -0.371 nan 8.230 nan 0.000 0.410 122 V N 3.710 123.626 119.914 0.003 0.000 2.407 122 V HA 0.752 4.809 4.120 -0.106 0.000 0.291 122 V C 0.413 176.509 176.094 0.005 0.000 1.018 122 V CA -0.186 62.117 62.300 0.004 0.000 0.842 122 V CB 1.512 33.335 31.823 -0.000 0.000 0.996 122 V HN 0.859 nan 8.190 nan 0.000 0.426 123 G N 2.231 111.036 108.800 0.008 0.000 2.388 123 G HA2 0.517 4.414 3.960 -0.106 0.000 0.330 123 G HA3 0.517 4.414 3.960 -0.106 0.000 0.330 123 G C 0.198 175.102 174.900 0.007 0.000 1.142 123 G CA -0.481 44.624 45.100 0.008 0.000 0.908 123 G HN 0.834 nan 8.290 nan 0.000 0.473 124 N N -1.538 117.165 118.700 0.004 0.000 2.776 124 N HA -0.153 4.523 4.740 -0.106 0.000 0.250 124 N C 0.304 175.814 175.510 -0.000 0.000 1.112 124 N CA 0.971 54.022 53.050 0.002 0.000 0.733 124 N CB -1.184 37.305 38.487 0.003 0.000 1.097 124 N HN 1.060 nan 8.380 nan 0.000 0.558 125 A N -0.631 122.188 122.820 -0.002 0.000 2.316 125 A HA 0.602 4.858 4.320 -0.106 0.000 0.284 125 A C 1.325 178.903 177.584 -0.009 0.000 1.115 125 A CA 0.262 52.294 52.037 -0.008 0.000 0.812 125 A CB 0.588 19.581 19.000 -0.012 0.000 1.064 125 A HN 0.654 nan 8.150 nan 0.000 0.489 126 S N 1.040 116.732 115.700 -0.013 0.000 2.470 126 S HA 0.085 4.491 4.470 -0.106 0.000 0.222 126 S C 1.145 175.737 174.600 -0.013 0.000 1.024 126 S CA 0.728 58.921 58.200 -0.011 0.000 0.931 126 S CB 0.015 63.208 63.200 -0.011 0.000 0.791 126 S HN 0.740 nan 8.310 nan 0.000 0.513 127 K N 0.210 120.596 120.400 -0.023 0.000 2.493 127 K HA 0.339 4.595 4.320 -0.106 0.000 0.201 127 K C -0.474 176.109 176.600 -0.029 0.000 1.355 127 K CA 0.114 56.386 56.287 -0.024 0.000 0.953 127 K CB 0.868 33.345 32.500 -0.038 0.000 1.316 127 K HN 0.102 nan 8.250 nan 0.000 0.522 128 V N 3.391 123.278 119.914 -0.044 0.000 2.614 128 V HA 0.041 4.098 4.120 -0.106 0.000 0.291 128 V C 0.852 176.933 176.094 -0.021 0.000 1.049 128 V CA 0.257 62.529 62.300 -0.048 0.000 1.038 128 V CB 1.233 33.017 31.823 -0.065 0.000 0.980 128 V HN 0.191 nan 8.190 nan 0.000 0.481 129 K N 2.550 122.944 120.400 -0.010 0.000 2.266 129 K HA 0.306 4.562 4.320 -0.106 0.000 0.209 129 K C 0.241 176.841 176.600 0.000 0.000 1.065 129 K CA 0.489 56.775 56.287 -0.001 0.000 0.946 129 K CB 0.377 32.882 32.500 0.008 0.000 1.069 129 K HN 0.690 nan 8.250 nan 0.000 0.472 130 E N -0.105 120.097 120.200 0.003 0.000 2.312 130 E HA 0.543 4.830 4.350 -0.106 0.000 0.267 130 E C -0.902 175.699 176.600 0.002 0.000 0.894 130 E CA -0.398 56.004 56.400 0.004 0.000 0.773 130 E CB 2.539 32.245 29.700 0.009 0.000 1.241 130 E HN -0.018 nan 8.360 nan 0.000 0.432 131 I N 1.104 121.674 120.570 -0.000 0.000 2.582 131 I HA 0.445 4.552 4.170 -0.106 0.000 0.292 131 I C -0.765 175.351 176.117 -0.002 0.000 1.066 131 I CA -0.774 60.525 61.300 -0.001 0.000 1.053 131 I CB 2.065 40.061 38.000 -0.007 0.000 1.241 131 I HN 0.509 nan 8.210 nan 0.000 0.421 132 S N 5.886 121.586 115.700 0.001 0.000 2.536 132 S HA 0.750 5.156 4.470 -0.106 0.000 0.298 132 S C -0.698 173.884 174.600 -0.030 0.000 1.083 132 S CA -0.949 57.246 58.200 -0.008 0.000 0.995 132 S CB 2.194 65.395 63.200 0.002 0.000 1.058 132 S HN 0.620 nan 8.310 nan 0.000 0.488 133 R N 1.129 121.601 120.500 -0.046 0.000 2.538 133 R HA 0.473 4.749 4.340 -0.106 0.000 0.292 133 R C -1.293 174.935 176.300 -0.121 0.000 1.008 133 R CA -0.502 55.517 56.100 -0.135 0.000 0.896 133 R CB 2.165 32.389 30.300 -0.125 0.000 1.187 133 R HN 0.749 nan 8.270 nan 0.000 0.440 134 E N 3.133 123.200 120.200 -0.221 0.000 2.224 134 E HA 0.358 4.645 4.350 -0.106 0.000 0.265 134 E C -1.184 175.294 176.600 -0.203 0.000 0.878 134 E CA -0.513 55.833 56.400 -0.090 0.000 0.759 134 E CB 1.931 31.619 29.700 -0.020 0.000 1.164 134 E HN 0.243 nan 8.360 nan 0.000 0.414 135 F N 1.731 121.744 119.950 0.104 0.000 2.522 135 F HA 0.374 4.836 4.527 -0.109 0.000 0.324 135 F C 0.274 176.120 175.800 0.077 0.000 1.077 135 F CA -0.729 57.340 58.000 0.115 0.000 0.944 135 F CB 1.743 40.808 39.000 0.109 0.000 1.175 135 F HN 0.355 nan 8.300 nan 0.000 0.468 136 E N 1.668 122.005 120.200 0.230 0.000 2.352 136 E HA 0.502 4.788 4.350 -0.106 0.000 0.280 136 E C -2.078 174.563 176.600 0.068 0.000 0.930 136 E CA -1.131 55.340 56.400 0.119 0.000 0.765 136 E CB 2.322 32.059 29.700 0.062 0.000 1.219 136 E HN 0.469 nan 8.360 nan 0.000 0.434 137 L N 2.978 124.195 121.223 -0.008 0.000 2.281 137 L HA 0.360 4.637 4.340 -0.106 0.000 0.285 137 L C -0.874 175.985 176.870 -0.018 0.000 1.074 137 L CA -0.355 54.466 54.840 -0.031 0.000 0.817 137 L CB 1.329 43.287 42.059 -0.169 0.000 1.168 137 L HN 0.536 nan 8.230 nan 0.000 0.434 138 V N 1.336 121.263 119.914 0.021 0.000 2.443 138 V HA 0.464 4.520 4.120 -0.106 0.000 0.293 138 V C 0.017 176.133 176.094 0.036 0.000 1.021 138 V CA -0.834 61.476 62.300 0.016 0.000 0.848 138 V CB 1.109 32.938 31.823 0.010 0.000 0.998 138 V HN 0.763 nan 8.190 nan 0.000 0.424 139 D N 3.869 124.284 120.400 0.026 0.000 2.701 139 D HA -0.138 4.438 4.640 -0.106 0.000 0.235 139 D C 1.465 177.805 176.300 0.068 0.000 1.155 139 D CA 2.449 56.471 54.000 0.036 0.000 0.649 139 D CB -1.138 39.680 40.800 0.030 0.000 1.050 139 D HN 2.219 nan 8.370 nan 0.000 0.425 140 G N -0.761 108.092 108.800 0.088 0.000 2.179 140 G HA2 -0.358 3.538 3.960 -0.106 0.000 0.260 140 G HA3 -0.358 3.538 3.960 -0.106 0.000 0.260 140 G C 0.352 175.423 174.900 0.285 0.000 0.977 140 G CA 0.702 45.896 45.100 0.157 0.000 0.641 140 G HN 0.603 nan 8.290 nan 0.000 0.533 141 K N -0.329 120.211 120.400 0.233 0.000 2.123 141 K HA 0.667 4.924 4.320 -0.106 0.000 0.259 141 K C -0.482 176.234 176.600 0.193 0.000 0.960 141 K CA -1.035 55.429 56.287 0.294 0.000 0.872 141 K CB 2.174 34.775 32.500 0.168 0.000 1.079 141 K HN 0.094 nan 8.250 nan 0.000 0.440 142 L N 2.329 123.620 121.223 0.113 0.000 2.265 142 L HA 0.191 4.468 4.340 -0.106 0.000 0.288 142 L C -0.486 176.394 176.870 0.017 0.000 1.058 142 L CA 0.351 55.120 54.840 -0.119 0.000 0.809 142 L CB 0.829 42.492 42.059 -0.660 0.000 1.179 142 L HN 0.725 nan 8.230 nan 0.000 0.429 143 S N 4.387 120.112 115.700 0.043 0.000 2.532 143 S HA 0.820 5.226 4.470 -0.106 0.000 0.301 143 S C -0.817 173.806 174.600 0.038 0.000 1.083 143 S CA -0.596 57.590 58.200 -0.022 0.000 1.025 143 S CB 1.595 64.769 63.200 -0.044 0.000 1.056 143 S HN 0.628 nan 8.310 nan 0.000 0.494 144 Y N -0.785 119.459 120.300 -0.094 0.000 2.588 144 Y HA 0.840 5.332 4.550 -0.097 0.000 0.343 144 Y C -1.774 174.000 175.900 -0.210 0.000 1.065 144 Y CA -1.620 56.318 58.100 -0.270 0.000 1.038 144 Y CB 0.837 38.940 38.460 -0.596 0.000 1.297 144 Y HN 0.519 nan 8.280 nan 0.000 0.467 145 V N 2.715 122.656 119.914 0.045 0.000 2.531 145 V HA 0.570 4.626 4.120 -0.106 0.000 0.301 145 V C -0.935 175.197 176.094 0.062 0.000 1.034 145 V CA -0.883 61.450 62.300 0.054 0.000 0.865 145 V CB 1.658 33.471 31.823 -0.015 0.000 0.995 145 V HN 0.750 nan 8.190 nan 0.000 0.424 146 V N 5.869 125.853 119.914 0.116 0.000 2.398 146 V HA 0.557 4.613 4.120 -0.106 0.000 0.286 146 V C 0.111 176.251 176.094 0.078 0.000 1.026 146 V CA -0.644 61.680 62.300 0.040 0.000 0.868 146 V CB 1.648 33.488 31.823 0.028 0.000 0.982 146 V HN 0.823 nan 8.190 nan 0.000 0.443 147 R N 5.298 125.833 120.500 0.057 0.000 2.732 147 R HA 0.888 5.165 4.340 -0.106 0.000 0.278 147 R C -0.518 175.829 176.300 0.078 0.000 0.976 147 R CA -0.641 55.515 56.100 0.092 0.000 0.963 147 R CB 2.101 32.440 30.300 0.066 0.000 1.150 147 R HN 0.847 nan 8.270 nan 0.000 0.478 148 M N -1.242 118.425 119.600 0.111 0.000 2.520 148 M HA 0.521 4.937 4.480 -0.106 0.000 0.283 148 M C -1.085 175.289 176.300 0.124 0.000 1.237 148 M CA -0.874 54.453 55.300 0.047 0.000 0.885 148 M CB 2.475 35.020 32.600 -0.091 0.000 1.727 148 M HN 0.566 nan 8.290 nan 0.000 0.468 149 S N 0.755 116.501 115.700 0.076 0.000 2.537 149 S HA 0.912 5.318 4.470 -0.106 0.000 0.301 149 S C -0.208 174.434 174.600 0.069 0.000 1.092 149 S CA -0.058 58.204 58.200 0.103 0.000 1.048 149 S CB 1.788 65.023 63.200 0.058 0.000 1.053 149 S HN 0.973 nan 8.310 nan 0.000 0.501 150 T N -2.255 112.362 114.554 0.106 0.000 2.883 150 T HA 0.496 4.782 4.350 -0.106 0.000 0.284 150 T C 1.455 176.184 174.700 0.049 0.000 1.041 150 T CA -0.061 62.074 62.100 0.058 0.000 1.007 150 T CB 0.502 69.418 68.868 0.080 0.000 1.220 150 T HN 0.816 nan 8.240 nan 0.000 0.552 151 T N -1.321 113.252 114.554 0.031 0.000 2.849 151 T HA -0.118 4.169 4.350 -0.106 0.000 0.270 151 T C 1.635 176.352 174.700 0.028 0.000 1.066 151 T CA 1.899 64.013 62.100 0.023 0.000 1.130 151 T CB -1.210 67.667 68.868 0.015 0.000 0.864 151 T HN 0.936 nan 8.240 nan 0.000 0.481 152 T N -2.252 112.328 114.554 0.043 0.000 3.040 152 T HA 0.325 4.611 4.350 -0.106 0.000 0.266 152 T C 0.308 175.028 174.700 0.033 0.000 1.005 152 T CA -0.698 61.424 62.100 0.035 0.000 0.906 152 T CB 0.164 69.054 68.868 0.036 0.000 1.082 152 T HN 0.259 nan 8.240 nan 0.000 0.531 153 N N 2.461 121.195 118.700 0.056 0.000 2.287 153 N HA 0.406 5.082 4.740 -0.106 0.000 0.289 153 N C -3.191 172.347 175.510 0.047 0.000 1.066 153 N CA -1.225 51.841 53.050 0.027 0.000 0.841 153 N CB 3.181 41.663 38.487 -0.009 0.000 1.599 153 N HN 0.095 nan 8.380 nan 0.000 0.476 154 P HA 0.096 nan 4.420 nan 0.000 0.274 154 P C -0.003 177.324 177.300 0.044 0.000 1.256 154 P CA -0.651 62.461 63.100 0.021 0.000 0.795 154 P CB 0.995 32.694 31.700 -0.002 0.000 1.038 155 L N 1.555 122.806 121.223 0.047 0.000 2.660 155 L HA -0.016 4.261 4.340 -0.106 0.000 0.272 155 L C 0.457 177.362 176.870 0.059 0.000 1.194 155 L CA 1.407 56.285 54.840 0.064 0.000 0.945 155 L CB -1.001 41.082 42.059 0.040 0.000 1.212 155 L HN 0.465 nan 8.230 nan 0.000 0.490 156 Q N 4.093 123.959 119.800 0.109 0.000 2.633 156 Q HA 0.573 4.849 4.340 -0.106 0.000 0.289 156 Q C -2.918 173.186 176.000 0.173 0.000 0.940 156 Q CA -2.159 53.694 55.803 0.084 0.000 0.785 156 Q CB 1.195 29.927 28.738 -0.010 0.000 1.467 156 Q HN 0.256 nan 8.270 nan 0.000 0.401 157 P HA 0.024 nan 4.420 nan 0.000 0.265 157 P C -0.718 176.763 177.300 0.301 0.000 1.193 157 P CA 0.460 63.651 63.100 0.153 0.000 0.765 157 P CB 0.419 32.161 31.700 0.069 0.000 0.823 158 H N 3.294 122.445 119.070 0.135 0.000 2.657 158 H HA 0.383 4.874 4.556 -0.108 0.000 0.262 158 H C -0.186 175.165 175.328 0.039 0.000 0.965 158 H CA 0.864 56.978 56.048 0.109 0.000 1.184 158 H CB 0.276 30.026 29.762 -0.020 0.000 1.443 158 H HN 0.175 nan 8.280 nan 0.000 0.462 159 L N 1.774 122.992 121.223 -0.009 0.000 2.422 159 L HA 0.438 4.714 4.340 -0.106 0.000 0.264 159 L C -1.214 175.668 176.870 0.021 0.000 0.984 159 L CA -1.020 53.803 54.840 -0.030 0.000 0.819 159 L CB 2.678 44.788 42.059 0.086 0.000 1.330 159 L HN 0.106 nan 8.230 nan 0.000 0.410 160 K N 1.568 121.907 120.400 -0.102 0.000 2.501 160 K HA 0.962 5.219 4.320 -0.106 0.000 0.252 160 K C -1.593 174.717 176.600 -0.484 0.000 0.934 160 K CA -0.738 55.380 56.287 -0.281 0.000 0.797 160 K CB 2.913 35.290 32.500 -0.206 0.000 1.270 160 K HN 0.623 nan 8.250 nan 0.000 0.431 161 A N 3.219 125.544 122.820 -0.826 0.000 2.587 161 A HA 0.773 5.029 4.320 -0.106 0.000 0.293 161 A C -1.444 175.831 177.584 -0.514 0.000 1.087 161 A CA -0.963 50.651 52.037 -0.705 0.000 0.692 161 A CB 1.258 19.823 19.000 -0.724 0.000 1.291 161 A HN 0.711 nan 8.150 nan 0.000 0.407 162 I N 0.952 121.351 120.570 -0.285 0.000 2.533 162 I HA 0.485 4.592 4.170 -0.106 0.000 0.290 162 I C -1.447 174.659 176.117 -0.019 0.000 1.056 162 I CA -0.549 60.675 61.300 -0.125 0.000 1.057 162 I CB 1.958 39.904 38.000 -0.090 0.000 1.240 162 I HN 0.466 nan 8.210 nan 0.000 0.423 163 L N 5.117 126.401 121.223 0.100 0.000 2.381 163 L HA 0.529 4.806 4.340 -0.106 0.000 0.268 163 L C -0.751 176.356 176.870 0.395 0.000 0.997 163 L CA -0.556 54.430 54.840 0.244 0.000 0.818 163 L CB 1.628 43.892 42.059 0.342 0.000 1.310 163 L HN 0.377 nan 8.230 nan 0.000 0.416 164 D N 1.372 121.974 120.400 0.337 0.000 2.210 164 D HA 0.217 4.793 4.640 -0.106 0.000 0.249 164 D C -0.254 176.187 176.300 0.235 0.000 1.062 164 D CA -0.438 53.734 54.000 0.288 0.000 0.891 164 D CB 1.691 42.576 40.800 0.142 0.000 1.186 164 D HN 0.298 nan 8.370 nan 0.000 0.432 165 K N 2.247 122.613 120.400 -0.056 0.000 2.339 165 K HA 0.227 4.484 4.320 -0.106 0.000 0.286 165 K C 0.006 176.425 176.600 -0.302 0.000 1.050 165 K CA -0.370 55.533 56.287 -0.640 0.000 0.956 165 K CB 0.450 32.407 32.500 -0.905 0.000 0.990 165 K HN 0.349 nan 8.250 nan 0.000 0.475 166 L N 0.000 121.056 121.223 -0.279 0.000 2.949 166 L HA 0.000 4.276 4.340 -0.106 0.000 0.249 166 L CA 0.000 54.760 54.840 -0.134 0.000 0.813 166 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502