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 2iaf_1_A DATA FIRST_RESID 4 DATA SEQUENCE SSHTVGPXLA ANAFLQLLEQ KNLFDKTQRV KVELYGSLAL TGKGHGTDKA DATA SEQUENCE ILNGLENKAP EXXXXXSXIP RXHEILDSNL LNLAGKKEIP FHEATDFLFL DATA SEQUENCE QKELLPKHSN GXRFSAFDGN ANLLIEQVYY SIGGGFITTE EDFDK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.630 174.600 0.050 0.000 1.055 4 S CA 0.000 58.226 58.200 0.043 0.000 1.107 4 S CB 0.000 63.205 63.200 0.009 0.000 0.593 5 S N 2.002 117.767 115.700 0.108 0.000 2.426 5 S HA 0.518 4.978 4.470 -0.017 0.000 0.236 5 S C -0.422 174.396 174.600 0.364 0.000 1.368 5 S CA -0.610 57.688 58.200 0.163 0.000 1.154 5 S CB -0.231 63.023 63.200 0.088 0.000 1.037 5 S HN 0.560 nan 8.310 nan 0.000 0.481 6 H N 1.666 120.788 119.070 0.087 0.000 2.529 6 H HA 0.111 4.657 4.556 -0.017 0.000 0.277 6 H C 1.749 177.137 175.328 0.101 0.000 1.004 6 H CA 0.620 56.733 56.048 0.110 0.000 1.167 6 H CB 0.764 30.599 29.762 0.120 0.000 1.445 6 H HN 0.823 nan 8.280 nan 0.000 0.554 7 T N -3.467 111.197 114.554 0.184 0.000 3.174 7 T HA 0.015 4.355 4.350 -0.017 0.000 0.252 7 T C 2.022 176.768 174.700 0.076 0.000 0.984 7 T CA 0.217 62.387 62.100 0.118 0.000 1.113 7 T CB -0.491 68.430 68.868 0.089 0.000 1.088 7 T HN -0.027 nan 8.240 nan 0.000 0.442 8 V N 2.346 122.290 119.914 0.049 0.000 2.244 8 V HA 0.081 4.191 4.120 -0.017 0.000 0.244 8 V C 3.102 179.193 176.094 -0.004 0.000 1.042 8 V CA 2.327 64.627 62.300 0.001 0.000 1.006 8 V CB -1.456 30.341 31.823 -0.044 0.000 0.641 8 V HN 0.698 nan 8.190 nan 0.000 0.446 9 G N 1.004 109.814 108.800 0.017 0.000 2.459 9 G HA2 -0.146 3.804 3.960 -0.017 0.000 0.217 9 G HA3 -0.146 3.804 3.960 -0.017 0.000 0.217 9 G C -1.153 173.770 174.900 0.038 0.000 1.183 9 G CA 0.511 45.627 45.100 0.026 0.000 0.776 9 G HN 0.457 nan 8.290 nan 0.000 0.552 13 A N 0.790 123.438 122.820 -0.286 0.000 1.902 13 A HA -0.010 4.300 4.320 -0.017 0.000 0.217 13 A C 2.309 179.380 177.584 -0.856 0.000 1.181 13 A CA 2.187 53.808 52.037 -0.693 0.000 0.623 13 A CB -0.487 18.284 19.000 -0.382 0.000 0.818 13 A HN 0.406 nan 8.150 nan 0.000 0.443 14 A N 0.284 122.833 122.820 -0.452 0.000 1.902 14 A HA -0.229 4.081 4.320 -0.017 0.000 0.217 14 A C 1.908 179.358 177.584 -0.223 0.000 1.181 14 A CA 1.760 53.581 52.037 -0.359 0.000 0.623 14 A CB -0.887 18.143 19.000 0.049 0.000 0.818 14 A HN 0.735 nan 8.150 nan 0.000 0.443 15 N N 0.107 118.704 118.700 -0.172 0.000 2.058 15 N HA -0.098 4.632 4.740 -0.017 0.000 0.191 15 N C 2.054 177.481 175.510 -0.137 0.000 1.037 15 N CA 1.105 54.086 53.050 -0.114 0.000 0.848 15 N CB -0.300 38.131 38.487 -0.093 0.000 1.021 15 N HN 0.483 nan 8.380 nan 0.000 0.422 16 A N 1.117 123.809 122.820 -0.212 0.000 1.892 16 A HA -0.219 4.091 4.320 -0.017 0.000 0.218 16 A C 2.004 179.542 177.584 -0.076 0.000 1.188 16 A CA 1.312 53.248 52.037 -0.168 0.000 0.631 16 A CB -1.016 17.814 19.000 -0.282 0.000 0.822 16 A HN 0.379 nan 8.150 nan 0.000 0.447 17 F N 0.556 120.293 119.950 -0.356 0.000 2.126 17 F HA -0.148 4.368 4.527 -0.018 0.000 0.299 17 F C 1.987 177.746 175.800 -0.069 0.000 1.096 17 F CA 1.600 59.483 58.000 -0.195 0.000 1.255 17 F CB -0.390 38.306 39.000 -0.506 0.000 0.997 17 F HN 0.150 nan 8.300 nan 0.000 0.479 18 L N -0.272 120.905 121.223 -0.077 0.000 2.042 18 L HA -0.261 4.069 4.340 -0.017 0.000 0.210 18 L C 2.489 179.294 176.870 -0.108 0.000 1.076 18 L CA 1.825 56.629 54.840 -0.060 0.000 0.749 18 L CB -0.830 41.235 42.059 0.011 0.000 0.893 18 L HN 0.217 nan 8.230 nan 0.000 0.432 19 Q N 0.157 119.897 119.800 -0.101 0.000 2.172 19 Q HA -0.185 4.145 4.340 -0.017 0.000 0.200 19 Q C 1.973 177.918 176.000 -0.091 0.000 0.964 19 Q CA 1.304 57.054 55.803 -0.088 0.000 0.855 19 Q CB -0.230 28.471 28.738 -0.061 0.000 0.918 19 Q HN 0.346 nan 8.270 nan 0.000 0.444 20 L N -0.336 120.818 121.223 -0.114 0.000 2.046 20 L HA -0.084 4.246 4.340 -0.017 0.000 0.208 20 L C 1.887 178.651 176.870 -0.176 0.000 1.077 20 L CA 1.622 56.388 54.840 -0.124 0.000 0.747 20 L CB -0.511 41.487 42.059 -0.101 0.000 0.896 20 L HN 0.353 nan 8.230 nan 0.000 0.432 21 L N -0.721 120.338 121.223 -0.272 0.000 2.079 21 L HA -0.191 4.139 4.340 -0.017 0.000 0.210 21 L C 2.583 179.434 176.870 -0.031 0.000 1.081 21 L CA 1.178 55.916 54.840 -0.171 0.000 0.752 21 L CB -0.706 41.279 42.059 -0.123 0.000 0.896 21 L HN 0.362 nan 8.230 nan 0.000 0.433 22 E N -0.321 119.850 120.200 -0.048 0.000 2.051 22 E HA -0.218 4.122 4.350 -0.017 0.000 0.189 22 E C 2.054 178.629 176.600 -0.042 0.000 0.979 22 E CA 0.630 57.000 56.400 -0.050 0.000 0.803 22 E CB -0.306 29.327 29.700 -0.111 0.000 0.761 22 E HN 0.456 nan 8.360 nan 0.000 0.451 23 Q N 0.926 120.696 119.800 -0.050 0.000 2.197 23 Q HA -0.167 4.163 4.340 -0.017 0.000 0.207 23 Q C 1.295 177.278 176.000 -0.029 0.000 0.984 23 Q CA 1.145 56.926 55.803 -0.037 0.000 0.869 23 Q CB 0.190 28.908 28.738 -0.034 0.000 0.906 23 Q HN -0.009 nan 8.270 nan 0.000 0.426 24 K N 0.460 120.838 120.400 -0.035 0.000 2.404 24 K HA 0.041 4.351 4.320 -0.017 0.000 0.194 24 K C 0.219 176.812 176.600 -0.013 0.000 1.023 24 K CA -0.026 56.244 56.287 -0.027 0.000 1.094 24 K CB -0.349 32.126 32.500 -0.042 0.000 0.841 24 K HN 0.374 nan 8.250 nan 0.000 0.523 25 N N 1.078 119.777 118.700 -0.002 0.000 2.727 25 N HA -0.202 4.528 4.740 -0.017 0.000 0.249 25 N C -0.033 175.495 175.510 0.030 0.000 1.048 25 N CA -0.008 53.054 53.050 0.020 0.000 0.714 25 N CB -0.711 37.784 38.487 0.014 0.000 0.959 25 N HN 0.173 nan 8.380 nan 0.000 0.544 26 L N -0.641 120.599 121.223 0.028 0.000 2.693 26 L HA 0.137 4.467 4.340 -0.017 0.000 0.235 26 L C 1.653 178.542 176.870 0.031 0.000 1.127 26 L CA -0.290 54.556 54.840 0.011 0.000 0.914 26 L CB -0.115 41.924 42.059 -0.033 0.000 1.193 26 L HN 0.222 nan 8.230 nan 0.000 0.502 27 F N 1.671 121.588 119.950 -0.055 0.000 2.102 27 F HA -0.251 4.267 4.527 -0.015 0.000 0.298 27 F C 2.102 177.899 175.800 -0.005 0.000 1.105 27 F CA 1.847 59.825 58.000 -0.038 0.000 1.239 27 F CB 0.123 39.097 39.000 -0.044 0.000 0.991 27 F HN 0.134 nan 8.300 nan 0.000 0.474 28 D N 0.228 120.717 120.400 0.148 0.000 2.178 28 D HA -0.150 4.480 4.640 -0.017 0.000 0.201 28 D C 2.047 178.330 176.300 -0.029 0.000 0.980 28 D CA 1.206 55.246 54.000 0.066 0.000 0.842 28 D CB -0.258 40.606 40.800 0.108 0.000 0.948 28 D HN 0.374 nan 8.370 nan 0.000 0.472 29 K N -0.100 120.285 120.400 -0.025 0.000 2.296 29 K HA 0.033 4.342 4.320 -0.017 0.000 0.200 29 K C 0.498 177.071 176.600 -0.044 0.000 1.048 29 K CA 0.330 56.603 56.287 -0.022 0.000 0.966 29 K CB 0.198 32.696 32.500 -0.002 0.000 0.754 29 K HN -0.041 nan 8.250 nan 0.000 0.466 30 T N 2.135 116.621 114.554 -0.113 0.000 2.817 30 T HA 0.030 4.370 4.350 -0.017 0.000 0.295 30 T C 0.748 175.399 174.700 -0.082 0.000 0.958 30 T CA 0.164 62.205 62.100 -0.098 0.000 1.157 30 T CB 0.943 69.706 68.868 -0.174 0.000 0.898 30 T HN 0.063 nan 8.240 nan 0.000 0.536 31 Q N 1.967 121.781 119.800 0.023 0.000 2.214 31 Q HA 0.238 4.568 4.340 -0.017 0.000 0.229 31 Q C 0.504 176.564 176.000 0.100 0.000 0.835 31 Q CA 0.178 56.006 55.803 0.041 0.000 0.953 31 Q CB 0.973 29.738 28.738 0.045 0.000 1.131 31 Q HN 0.594 nan 8.270 nan 0.000 0.501 32 R N 0.174 120.776 120.500 0.169 0.000 2.604 32 R HA 0.479 4.809 4.340 -0.017 0.000 0.270 32 R C -1.392 175.120 176.300 0.352 0.000 1.052 32 R CA -0.397 55.846 56.100 0.237 0.000 0.902 32 R CB 1.730 32.144 30.300 0.189 0.000 1.233 32 R HN -0.048 nan 8.270 nan 0.000 0.455 33 V N 0.043 120.169 119.914 0.354 0.000 2.864 33 V HA 0.760 4.870 4.120 -0.017 0.000 0.314 33 V C -1.107 175.190 176.094 0.339 0.000 1.073 33 V CA -0.848 61.685 62.300 0.387 0.000 0.956 33 V CB 1.908 33.961 31.823 0.384 0.000 1.023 33 V HN 0.878 nan 8.190 nan 0.000 0.435 34 K N 2.126 122.682 120.400 0.261 0.000 2.468 34 K HA 0.821 5.131 4.320 -0.017 0.000 0.252 34 K C -2.040 174.469 176.600 -0.151 0.000 0.932 34 K CA -0.643 55.710 56.287 0.109 0.000 0.794 34 K CB 2.555 35.182 32.500 0.212 0.000 1.241 34 K HN 0.745 nan 8.250 nan 0.000 0.428 35 V N 2.915 122.600 119.914 -0.382 0.000 2.656 35 V HA 0.400 4.510 4.120 -0.017 0.000 0.307 35 V C -1.033 174.590 176.094 -0.785 0.000 1.051 35 V CA -0.813 60.994 62.300 -0.821 0.000 0.893 35 V CB 1.774 32.850 31.823 -1.246 0.000 0.999 35 V HN 0.841 nan 8.190 nan 0.000 0.426 36 E N 4.351 124.155 120.200 -0.660 0.000 2.199 36 E HA 0.630 4.969 4.350 -0.017 0.000 0.265 36 E C -1.369 174.887 176.600 -0.573 0.000 0.882 36 E CA -0.574 55.492 56.400 -0.557 0.000 0.759 36 E CB 2.399 31.912 29.700 -0.312 0.000 1.148 36 E HN 0.504 nan 8.360 nan 0.000 0.412 37 L N 3.336 124.161 121.223 -0.663 0.000 2.322 37 L HA 0.528 4.858 4.340 -0.017 0.000 0.279 37 L C -0.800 175.774 176.870 -0.494 0.000 1.036 37 L CA -0.822 53.745 54.840 -0.454 0.000 0.807 37 L CB 0.547 42.328 42.059 -0.463 0.000 1.226 37 L HN 0.536 nan 8.230 nan 0.000 0.433 38 Y N 0.119 120.354 120.300 -0.108 0.000 2.598 38 Y HA 0.635 5.175 4.550 -0.017 0.000 0.340 38 Y C 1.049 176.953 175.900 0.006 0.000 1.038 38 Y CA 0.257 58.332 58.100 -0.041 0.000 1.100 38 Y CB 1.804 40.237 38.460 -0.045 0.000 1.281 38 Y HN 0.796 nan 8.280 nan 0.000 0.488 39 G N 0.716 109.632 108.800 0.192 0.000 2.634 39 G HA2 -0.431 3.519 3.960 -0.017 0.000 0.309 39 G HA3 -0.431 3.519 3.960 -0.017 0.000 0.309 39 G C 1.408 176.377 174.900 0.115 0.000 1.265 39 G CA 0.902 46.084 45.100 0.136 0.000 0.998 39 G HN 0.833 nan 8.290 nan 0.000 0.551 40 S N -0.320 115.446 115.700 0.109 0.000 2.382 40 S HA 0.030 4.490 4.470 -0.017 0.000 0.228 40 S C 2.669 177.327 174.600 0.096 0.000 1.027 40 S CA 2.018 60.299 58.200 0.135 0.000 0.991 40 S CB -0.368 62.952 63.200 0.200 0.000 0.823 40 S HN 0.588 nan 8.310 nan 0.000 0.469 41 L N 0.908 122.131 121.223 -0.000 0.000 2.083 41 L HA -0.064 4.266 4.340 -0.017 0.000 0.209 41 L C 2.954 179.907 176.870 0.137 0.000 1.083 41 L CA 1.289 56.117 54.840 -0.020 0.000 0.752 41 L CB -0.693 41.330 42.059 -0.061 0.000 0.899 41 L HN 0.411 nan 8.230 nan 0.000 0.433 42 A N -0.097 122.802 122.820 0.131 0.000 1.929 42 A HA -0.081 4.228 4.320 -0.017 0.000 0.216 42 A C 2.212 179.989 177.584 0.322 0.000 1.176 42 A CA 1.055 53.236 52.037 0.240 0.000 0.628 42 A CB -0.551 18.500 19.000 0.085 0.000 0.816 42 A HN 0.348 nan 8.150 nan 0.000 0.444 43 L N -0.849 120.494 121.223 0.201 0.000 2.362 43 L HA -0.112 4.218 4.340 -0.017 0.000 0.219 43 L C 2.699 179.667 176.870 0.162 0.000 1.134 43 L CA 1.321 56.253 54.840 0.154 0.000 0.807 43 L CB -0.515 41.615 42.059 0.118 0.000 0.927 43 L HN 0.464 nan 8.230 nan 0.000 0.447 44 T N -0.648 114.046 114.554 0.233 0.000 2.699 44 T HA -0.039 4.301 4.350 -0.017 0.000 0.268 44 T C 0.996 175.843 174.700 0.245 0.000 1.036 44 T CA 1.155 63.401 62.100 0.244 0.000 1.147 44 T CB -0.356 68.714 68.868 0.336 0.000 0.862 44 T HN 0.634 nan 8.240 nan 0.000 0.446 45 G N 0.692 109.583 108.800 0.151 0.000 2.758 45 G HA2 -0.172 3.778 3.960 -0.017 0.000 0.686 45 G HA3 -0.172 3.778 3.960 -0.017 0.000 0.686 45 G C -0.767 173.845 174.900 -0.481 0.000 1.389 45 G CA -0.421 44.537 45.100 -0.237 0.000 0.845 45 G HN 0.651 nan 8.290 nan 0.000 0.572 46 K N 0.459 120.326 120.400 -0.888 0.000 2.524 46 K HA 0.387 4.697 4.320 -0.017 0.000 0.279 46 K C 1.498 177.787 176.600 -0.519 0.000 0.993 46 K CA 1.585 57.496 56.287 -0.626 0.000 1.030 46 K CB 0.202 32.428 32.500 -0.458 0.000 0.891 46 K HN 2.286 nan 8.250 nan 0.000 0.488 47 G N 2.747 111.345 108.800 -0.337 0.000 2.283 47 G HA2 -0.291 3.659 3.960 -0.017 0.000 0.280 47 G HA3 -0.291 3.659 3.960 -0.017 0.000 0.280 47 G C -0.184 174.451 174.900 -0.442 0.000 1.029 47 G CA 0.539 45.446 45.100 -0.321 0.000 0.840 47 G HN 0.903 nan 8.290 nan 0.000 0.505 48 H N -1.346 117.740 119.070 0.027 0.000 2.475 48 H HA 0.451 4.997 4.556 -0.017 0.000 0.276 48 H C 1.769 177.151 175.328 0.090 0.000 1.126 48 H CA 0.304 56.383 56.048 0.052 0.000 1.023 48 H CB 0.736 30.526 29.762 0.047 0.000 1.669 48 H HN 0.941 nan 8.280 nan 0.000 0.573 49 G N -0.202 108.686 108.800 0.147 0.000 2.493 49 G HA2 -0.367 3.583 3.960 -0.017 0.000 0.206 49 G HA3 -0.367 3.583 3.960 -0.017 0.000 0.206 49 G C 1.423 176.408 174.900 0.142 0.000 1.109 49 G CA 0.350 45.529 45.100 0.132 0.000 0.689 49 G HN 0.349 nan 8.290 nan 0.000 0.516 50 T N 2.382 117.060 114.554 0.206 0.000 2.777 50 T HA -0.008 4.332 4.350 -0.017 0.000 0.266 50 T C 2.060 176.882 174.700 0.204 0.000 1.040 50 T CA 2.268 64.497 62.100 0.214 0.000 1.141 50 T CB -0.500 68.514 68.868 0.243 0.000 0.868 50 T HN 0.743 nan 8.240 nan 0.000 0.444 51 D N 2.904 123.399 120.400 0.158 0.000 2.084 51 D HA -0.202 4.428 4.640 -0.017 0.000 0.194 51 D C 1.993 178.225 176.300 -0.113 0.000 0.990 51 D CA 1.474 55.374 54.000 -0.167 0.000 0.826 51 D CB -0.619 39.969 40.800 -0.353 0.000 0.971 51 D HN 0.565 nan 8.370 nan 0.000 0.453 52 K N 0.948 121.326 120.400 -0.036 0.000 2.097 52 K HA 0.017 4.326 4.320 -0.017 0.000 0.206 52 K C 2.283 178.894 176.600 0.019 0.000 1.049 52 K CA 1.402 57.675 56.287 -0.022 0.000 0.933 52 K CB -0.402 32.091 32.500 -0.012 0.000 0.717 52 K HN 0.139 nan 8.250 nan 0.000 0.442 53 A N 1.881 124.737 122.820 0.060 0.000 1.877 53 A HA -0.083 4.226 4.320 -0.017 0.000 0.216 53 A C 2.221 179.866 177.584 0.101 0.000 1.186 53 A CA 1.533 53.615 52.037 0.075 0.000 0.620 53 A CB -0.609 18.447 19.000 0.094 0.000 0.822 53 A HN 0.347 nan 8.150 nan 0.000 0.443 54 I N -0.579 120.090 120.570 0.165 0.000 2.252 54 I HA -0.220 3.940 4.170 -0.017 0.000 0.245 54 I C 2.390 178.629 176.117 0.204 0.000 1.102 54 I CA 0.994 62.443 61.300 0.248 0.000 1.385 54 I CB -0.301 37.925 38.000 0.377 0.000 1.064 54 I HN 0.285 nan 8.210 nan 0.000 0.414 55 L N 0.378 121.675 121.223 0.123 0.000 2.056 55 L HA -0.210 4.120 4.340 -0.017 0.000 0.207 55 L C 2.117 178.983 176.870 -0.007 0.000 1.078 55 L CA 1.702 56.542 54.840 0.000 0.000 0.749 55 L CB -0.700 41.272 42.059 -0.144 0.000 0.901 55 L HN 0.285 nan 8.230 nan 0.000 0.433 56 N N -0.035 118.668 118.700 0.005 0.000 2.120 56 N HA -0.140 4.589 4.740 -0.017 0.000 0.188 56 N C 1.881 177.406 175.510 0.024 0.000 1.024 56 N CA 1.332 54.385 53.050 0.005 0.000 0.852 56 N CB -0.409 38.079 38.487 0.001 0.000 1.003 56 N HN 0.307 nan 8.380 nan 0.000 0.424 57 G N 0.767 109.595 108.800 0.045 0.000 2.450 57 G HA2 -0.205 3.745 3.960 -0.017 0.000 0.220 57 G HA3 -0.205 3.745 3.960 -0.017 0.000 0.220 57 G C 1.300 176.235 174.900 0.058 0.000 1.130 57 G CA 0.529 45.654 45.100 0.043 0.000 0.760 57 G HN 0.218 nan 8.290 nan 0.000 0.557 58 L N 0.082 121.366 121.223 0.102 0.000 2.465 58 L HA 0.063 4.392 4.340 -0.017 0.000 0.224 58 L C 2.059 178.989 176.870 0.101 0.000 1.145 58 L CA 0.584 55.505 54.840 0.135 0.000 0.834 58 L CB -0.062 42.110 42.059 0.188 0.000 0.944 58 L HN 0.295 nan 8.230 nan 0.000 0.451 59 E N -0.322 119.912 120.200 0.057 0.000 2.419 59 E HA 0.021 4.360 4.350 -0.017 0.000 0.190 59 E C -0.074 176.545 176.600 0.031 0.000 1.040 59 E CA -0.224 56.203 56.400 0.045 0.000 0.900 59 E CB 0.165 29.876 29.700 0.018 0.000 1.054 59 E HN 0.279 nan 8.360 nan 0.000 0.462 60 N N 1.670 120.387 118.700 0.027 0.000 2.829 60 N HA -0.119 4.610 4.740 -0.017 0.000 0.250 60 N C -0.856 174.650 175.510 -0.006 0.000 1.090 60 N CA 0.827 53.879 53.050 0.002 0.000 0.781 60 N CB -0.535 37.946 38.487 -0.011 0.000 1.124 60 N HN 0.130 nan 8.380 nan 0.000 0.559 61 K N 0.602 121.002 120.400 -0.001 0.000 2.218 61 K HA 0.599 4.909 4.320 -0.017 0.000 0.276 61 K C 0.437 177.030 176.600 -0.011 0.000 1.022 61 K CA -0.126 56.157 56.287 -0.006 0.000 0.946 61 K CB 1.197 33.695 32.500 -0.003 0.000 1.000 61 K HN 0.249 nan 8.250 nan 0.000 0.468 62 A N 3.617 126.427 122.820 -0.016 0.000 2.355 62 A HA 0.534 4.843 4.320 -0.017 0.000 0.324 62 A C -1.668 175.903 177.584 -0.021 0.000 1.117 62 A CA -1.389 50.635 52.037 -0.023 0.000 0.785 62 A CB 0.719 19.703 19.000 -0.026 0.000 1.254 62 A HN 0.418 nan 8.150 nan 0.000 0.453 63 P HA -0.105 nan 4.420 nan 0.000 0.215 63 P C 0.063 177.346 177.300 -0.027 0.000 1.157 63 P CA 1.248 64.331 63.100 -0.028 0.000 0.868 63 P CB 0.041 31.715 31.700 -0.043 0.000 0.788 73 P HA -0.195 nan 4.420 nan 0.000 0.216 73 P C 0.974 178.240 177.300 -0.056 0.000 1.157 73 P CA 1.446 64.435 63.100 -0.185 0.000 0.880 73 P CB -0.392 31.243 31.700 -0.108 0.000 0.791 77 E N 1.619 121.882 120.200 0.105 0.000 2.072 77 E HA -0.063 4.276 4.350 -0.017 0.000 0.191 77 E C 1.764 178.378 176.600 0.024 0.000 0.985 77 E CA 1.289 57.718 56.400 0.048 0.000 0.801 77 E CB 0.297 30.015 29.700 0.029 0.000 0.750 77 E HN 0.371 nan 8.360 nan 0.000 0.452 78 I N 0.965 121.538 120.570 0.005 0.000 2.226 78 I HA -0.293 3.867 4.170 -0.017 0.000 0.245 78 I C 2.260 178.405 176.117 0.046 0.000 1.100 78 I CA 1.086 62.374 61.300 -0.019 0.000 1.374 78 I CB -0.163 37.756 38.000 -0.135 0.000 1.057 78 I HN 0.107 nan 8.210 nan 0.000 0.413 79 L N -0.077 121.177 121.223 0.053 0.000 2.072 79 L HA -0.196 4.134 4.340 -0.017 0.000 0.205 79 L C 2.268 179.152 176.870 0.023 0.000 1.079 79 L CA 1.302 56.187 54.840 0.075 0.000 0.752 79 L CB -0.621 41.454 42.059 0.026 0.000 0.906 79 L HN 0.233 nan 8.230 nan 0.000 0.436 80 D N 0.119 120.522 120.400 0.004 0.000 2.092 80 D HA -0.206 4.423 4.640 -0.017 0.000 0.193 80 D C 2.263 178.566 176.300 0.004 0.000 0.994 80 D CA 1.853 55.852 54.000 -0.002 0.000 0.828 80 D CB 0.102 40.905 40.800 0.005 0.000 0.963 80 D HN 0.275 nan 8.370 nan 0.000 0.450 81 S N -1.080 114.627 115.700 0.011 0.000 2.470 81 S HA -0.061 4.398 4.470 -0.017 0.000 0.225 81 S C 0.747 175.343 174.600 -0.005 0.000 1.006 81 S CA 0.708 58.914 58.200 0.009 0.000 0.934 81 S CB -0.432 62.777 63.200 0.015 0.000 0.778 81 S HN 0.417 nan 8.310 nan 0.000 0.517 82 N N 0.385 119.077 118.700 -0.015 0.000 2.747 82 N HA -0.103 4.626 4.740 -0.017 0.000 0.249 82 N C -1.414 174.086 175.510 -0.017 0.000 1.107 82 N CA 0.773 53.766 53.050 -0.095 0.000 0.707 82 N CB -1.680 36.618 38.487 -0.315 0.000 1.054 82 N HN 0.505 nan 8.380 nan 0.000 0.555 83 L N 0.329 121.577 121.223 0.043 0.000 2.381 83 L HA 0.614 4.944 4.340 -0.017 0.000 0.274 83 L C -0.698 176.198 176.870 0.043 0.000 0.988 83 L CA -0.899 53.975 54.840 0.057 0.000 0.824 83 L CB 1.607 43.688 42.059 0.038 0.000 1.263 83 L HN 0.001 nan 8.230 nan 0.000 0.410 84 L N 3.578 124.838 121.223 0.061 0.000 2.313 84 L HA 0.462 4.791 4.340 -0.017 0.000 0.283 84 L C -0.141 176.750 176.870 0.035 0.000 1.013 84 L CA -0.096 54.738 54.840 -0.009 0.000 0.816 84 L CB 1.329 43.364 42.059 -0.039 0.000 1.236 84 L HN 0.437 nan 8.230 nan 0.000 0.419 85 N N 5.369 124.085 118.700 0.025 0.000 2.807 85 N HA 0.113 4.842 4.740 -0.017 0.000 0.259 85 N C -0.714 174.852 175.510 0.093 0.000 1.149 85 N CA -0.162 52.922 53.050 0.057 0.000 1.042 85 N CB -0.093 38.419 38.487 0.040 0.000 1.367 85 N HN 0.649 nan 8.380 nan 0.000 0.516 86 L N 2.643 123.945 121.223 0.132 0.000 2.597 86 L HA 0.022 4.352 4.340 -0.017 0.000 0.271 86 L C 0.907 177.977 176.870 0.334 0.000 1.157 86 L CA 0.600 55.564 54.840 0.207 0.000 0.928 86 L CB -0.458 41.686 42.059 0.141 0.000 1.216 86 L HN 0.736 nan 8.230 nan 0.000 0.481 87 A N 2.950 125.910 122.820 0.232 0.000 3.172 87 A HA -0.144 4.166 4.320 -0.017 0.000 0.263 87 A C 1.143 178.752 177.584 0.042 0.000 1.215 87 A CA 1.377 53.491 52.037 0.129 0.000 1.065 87 A CB -1.895 17.157 19.000 0.087 0.000 1.148 87 A HN 1.770 nan 8.150 nan 0.000 0.904 88 G N -2.421 106.420 108.800 0.069 0.000 2.680 88 G HA2 0.088 4.037 3.960 -0.017 0.000 0.222 88 G HA3 0.088 4.037 3.960 -0.017 0.000 0.222 88 G C 0.630 175.567 174.900 0.063 0.000 1.460 88 G CA 0.974 46.098 45.100 0.040 0.000 1.275 88 G HN 1.484 nan 8.290 nan 0.000 0.506 89 K N -0.587 119.848 120.400 0.059 0.000 2.554 89 K HA -0.309 4.001 4.320 -0.017 0.000 0.167 89 K C 0.734 177.426 176.600 0.153 0.000 0.814 89 K CA 2.379 58.735 56.287 0.115 0.000 0.416 89 K CB -0.860 31.732 32.500 0.152 0.000 0.752 89 K HN 0.883 nan 8.250 nan 0.000 0.770 90 K N 2.125 122.661 120.400 0.228 0.000 2.450 90 K HA 0.187 4.497 4.320 -0.017 0.000 0.257 90 K C -1.204 175.455 176.600 0.099 0.000 0.953 90 K CA -0.329 56.054 56.287 0.161 0.000 0.844 90 K CB 1.499 34.105 32.500 0.176 0.000 1.103 90 K HN 0.259 nan 8.250 nan 0.000 0.429 91 E N 5.450 125.693 120.200 0.071 0.000 2.290 91 E HA 0.156 4.495 4.350 -0.017 0.000 0.277 91 E C 0.128 176.760 176.600 0.054 0.000 1.035 91 E CA -0.193 56.242 56.400 0.059 0.000 0.873 91 E CB 0.807 30.538 29.700 0.051 0.000 1.029 91 E HN 0.561 nan 8.360 nan 0.000 0.419 92 I N -0.420 120.191 120.570 0.068 0.000 2.785 92 I HA 0.544 4.703 4.170 -0.017 0.000 0.302 92 I C -2.752 173.437 176.117 0.120 0.000 1.069 92 I CA -3.357 57.992 61.300 0.082 0.000 1.045 92 I CB 1.972 40.020 38.000 0.080 0.000 1.236 92 I HN 0.095 nan 8.210 nan 0.000 0.429 93 P HA 0.142 nan 4.420 nan 0.000 0.266 93 P C -1.348 176.069 177.300 0.194 0.000 1.195 93 P CA 0.454 63.638 63.100 0.141 0.000 0.768 93 P CB 0.147 31.967 31.700 0.200 0.000 0.838 94 F N 3.336 123.221 119.950 -0.109 0.000 2.557 94 F HA 0.427 4.946 4.527 -0.013 0.000 0.316 94 F C -1.051 174.550 175.800 -0.332 0.000 1.141 94 F CA -0.573 57.382 58.000 -0.075 0.000 0.922 94 F CB 1.366 40.350 39.000 -0.027 0.000 1.194 94 F HN 0.329 nan 8.300 nan 0.000 0.443 95 H N 4.388 122.996 119.070 -0.770 0.000 2.800 95 H HA 0.230 4.779 4.556 -0.011 0.000 0.322 95 H C 0.722 175.610 175.328 -0.733 0.000 0.979 95 H CA -0.489 55.249 56.048 -0.516 0.000 1.277 95 H CB 1.847 31.450 29.762 -0.265 0.000 1.484 95 H HN 0.796 nan 8.280 nan 0.000 0.512 96 E N 3.126 123.059 120.200 -0.444 0.000 2.097 96 E HA -0.251 4.089 4.350 -0.017 0.000 0.196 96 E C 1.907 178.473 176.600 -0.056 0.000 1.000 96 E CA 1.374 57.671 56.400 -0.173 0.000 0.804 96 E CB 0.120 29.870 29.700 0.083 0.000 0.740 96 E HN 0.789 nan 8.360 nan 0.000 0.454 97 A N 0.156 122.951 122.820 -0.043 0.000 1.948 97 A HA -0.218 4.091 4.320 -0.017 0.000 0.220 97 A C 2.312 179.871 177.584 -0.043 0.000 1.177 97 A CA 2.519 54.545 52.037 -0.018 0.000 0.636 97 A CB -0.728 18.260 19.000 -0.020 0.000 0.815 97 A HN 0.521 nan 8.150 nan 0.000 0.449 98 T N -4.991 109.509 114.554 -0.091 0.000 2.990 98 T HA 0.129 4.468 4.350 -0.017 0.000 0.249 98 T C 0.705 175.333 174.700 -0.121 0.000 1.039 98 T CA 0.757 62.791 62.100 -0.110 0.000 1.036 98 T CB 0.127 68.909 68.868 -0.144 0.000 0.994 98 T HN 0.258 nan 8.240 nan 0.000 0.489 99 D N -0.114 120.187 120.400 -0.166 0.000 2.407 99 D HA 0.304 4.934 4.640 -0.017 0.000 0.208 99 D C -0.719 175.591 176.300 0.016 0.000 1.083 99 D CA -0.095 53.821 54.000 -0.140 0.000 0.844 99 D CB 0.498 41.080 40.800 -0.364 0.000 0.967 99 D HN 0.438 nan 8.370 nan 0.000 0.506 100 F N 1.618 121.525 119.950 -0.073 0.000 2.902 100 F HA 0.339 4.854 4.527 -0.019 0.000 0.368 100 F C -1.431 174.329 175.800 -0.067 0.000 1.202 100 F CA -0.754 57.233 58.000 -0.021 0.000 1.109 100 F CB 0.843 39.951 39.000 0.180 0.000 1.418 100 F HN -0.353 nan 8.300 nan 0.000 0.527 101 L N 5.448 126.571 121.223 -0.167 0.000 2.322 101 L HA 0.467 4.796 4.340 -0.017 0.000 0.281 101 L C -1.042 175.684 176.870 -0.240 0.000 1.014 101 L CA -0.805 53.986 54.840 -0.082 0.000 0.815 101 L CB 1.701 43.675 42.059 -0.142 0.000 1.247 101 L HN 0.448 nan 8.230 nan 0.000 0.421 102 F N 3.990 123.920 119.950 -0.034 0.000 2.313 102 F HA 0.345 4.861 4.527 -0.019 0.000 0.369 102 F C 0.262 175.985 175.800 -0.129 0.000 1.109 102 F CA -0.430 57.537 58.000 -0.055 0.000 1.132 102 F CB 0.786 39.805 39.000 0.031 0.000 1.291 102 F HN 0.275 nan 8.300 nan 0.000 0.496 103 L N 5.101 126.225 121.223 -0.164 0.000 2.512 103 L HA 0.211 4.541 4.340 -0.017 0.000 0.247 103 L C 1.235 178.053 176.870 -0.087 0.000 1.204 103 L CA -0.092 54.628 54.840 -0.200 0.000 1.153 103 L CB 0.104 41.871 42.059 -0.485 0.000 1.415 103 L HN 0.678 nan 8.230 nan 0.000 0.406 104 Q N 0.618 120.430 119.800 0.020 0.000 2.297 104 Q HA -0.164 4.165 4.340 -0.017 0.000 0.208 104 Q C 1.080 177.108 176.000 0.047 0.000 0.981 104 Q CA 1.237 57.074 55.803 0.055 0.000 0.876 104 Q CB -0.010 28.767 28.738 0.066 0.000 0.921 104 Q HN 0.580 nan 8.270 nan 0.000 0.446 105 K N 0.344 120.764 120.400 0.034 0.000 2.374 105 K HA 0.130 4.440 4.320 -0.017 0.000 0.196 105 K C -0.061 176.578 176.600 0.065 0.000 1.023 105 K CA 0.178 56.491 56.287 0.043 0.000 1.103 105 K CB 0.533 33.052 32.500 0.031 0.000 0.848 105 K HN 0.185 nan 8.250 nan 0.000 0.528 106 E N 0.745 121.004 120.200 0.099 0.000 2.336 106 E HA 0.453 4.793 4.350 -0.017 0.000 0.267 106 E C -1.048 175.719 176.600 0.278 0.000 0.906 106 E CA -0.775 55.740 56.400 0.191 0.000 0.781 106 E CB 2.366 32.234 29.700 0.279 0.000 1.261 106 E HN -0.063 nan 8.360 nan 0.000 0.436 107 L N 2.217 123.563 121.223 0.205 0.000 2.365 107 L HA 0.460 4.789 4.340 -0.017 0.000 0.273 107 L C -0.662 176.186 176.870 -0.038 0.000 1.000 107 L CA -0.767 54.146 54.840 0.122 0.000 0.819 107 L CB 1.382 43.471 42.059 0.050 0.000 1.284 107 L HN 0.328 nan 8.230 nan 0.000 0.418 108 L N 4.038 125.169 121.223 -0.153 0.000 2.418 108 L HA 0.276 4.605 4.340 -0.017 0.000 0.265 108 L C -1.130 175.722 176.870 -0.029 0.000 1.143 108 L CA -1.354 53.352 54.840 -0.223 0.000 0.809 108 L CB 0.906 42.765 42.059 -0.334 0.000 1.124 108 L HN 0.466 nan 8.230 nan 0.000 0.456 109 P HA -0.107 nan 4.420 nan 0.000 0.219 109 P C 0.743 177.918 177.300 -0.208 0.000 1.150 109 P CA 1.084 64.126 63.100 -0.097 0.000 0.814 109 P CB 0.226 31.871 31.700 -0.091 0.000 0.787 110 K N -1.415 118.730 120.400 -0.426 0.000 2.228 110 K HA -0.007 4.303 4.320 -0.017 0.000 0.202 110 K C 1.063 177.231 176.600 -0.720 0.000 1.051 110 K CA 0.846 56.562 56.287 -0.952 0.000 0.960 110 K CB -0.227 30.944 32.500 -2.216 0.000 0.743 110 K HN 0.402 nan 8.250 nan 0.000 0.458 111 H N -1.579 117.159 119.070 -0.554 0.000 3.043 111 H HA 0.009 4.555 4.556 -0.017 0.000 0.317 111 H C 0.223 175.605 175.328 0.089 0.000 1.321 111 H CA -0.121 55.803 56.048 -0.206 0.000 1.243 111 H CB 1.573 31.204 29.762 -0.219 0.000 1.924 111 H HN -0.111 nan 8.280 nan 0.000 0.527 112 S N 1.624 117.103 115.700 -0.370 0.000 2.382 112 S HA -0.111 4.349 4.470 -0.017 0.000 0.228 112 S C 0.498 175.218 174.600 0.201 0.000 1.027 112 S CA 1.059 59.217 58.200 -0.070 0.000 0.991 112 S CB -0.154 62.949 63.200 -0.161 0.000 0.823 112 S HN 0.510 nan 8.310 nan 0.000 0.469 113 N N 2.161 121.157 118.700 0.492 0.000 3.178 113 N HA 0.303 5.032 4.740 -0.017 0.000 0.300 113 N C -0.027 175.692 175.510 0.347 0.000 1.242 113 N CA 0.189 53.464 53.050 0.375 0.000 1.192 113 N CB 0.325 39.049 38.487 0.395 0.000 1.463 113 N HN 0.429 nan 8.380 nan 0.000 0.539 117 F N 1.797 121.532 119.950 -0.359 0.000 2.450 117 F HA 0.585 5.102 4.527 -0.017 0.000 0.332 117 F C 0.239 175.645 175.800 -0.658 0.000 1.093 117 F CA -0.428 57.135 58.000 -0.728 0.000 1.003 117 F CB 2.490 40.563 39.000 -1.544 0.000 1.151 117 F HN 0.302 nan 8.300 nan 0.000 0.474 118 S N 1.311 116.846 115.700 -0.275 0.000 2.549 118 S HA 0.863 5.323 4.470 -0.017 0.000 0.280 118 S C -1.096 173.531 174.600 0.044 0.000 1.109 118 S CA -0.851 57.281 58.200 -0.114 0.000 0.905 118 S CB 1.965 65.047 63.200 -0.197 0.000 1.081 118 S HN 0.746 nan 8.310 nan 0.000 0.477 119 A N 1.974 124.781 122.820 -0.022 0.000 2.371 119 A HA 0.888 5.198 4.320 -0.017 0.000 0.311 119 A C -1.394 176.012 177.584 -0.295 0.000 1.068 119 A CA -0.551 51.519 52.037 0.055 0.000 0.744 119 A CB 0.518 19.619 19.000 0.169 0.000 1.239 119 A HN 0.611 nan 8.150 nan 0.000 0.435 120 F N 1.070 121.076 119.950 0.093 0.000 2.546 120 F HA 0.453 4.973 4.527 -0.011 0.000 0.320 120 F C 0.584 176.402 175.800 0.030 0.000 1.076 120 F CA -0.570 57.462 58.000 0.053 0.000 0.928 120 F CB 1.861 40.886 39.000 0.041 0.000 1.189 120 F HN 0.769 nan 8.300 nan 0.000 0.465 121 D N 0.408 120.923 120.400 0.193 0.000 2.398 121 D HA 0.213 4.843 4.640 -0.017 0.000 0.264 121 D C 1.380 177.745 176.300 0.108 0.000 1.263 121 D CA -0.310 53.756 54.000 0.109 0.000 1.037 121 D CB -0.005 40.835 40.800 0.067 0.000 1.101 121 D HN 0.593 nan 8.370 nan 0.000 0.551 122 G N -1.626 107.211 108.800 0.062 0.000 2.572 122 G HA2 -0.180 3.770 3.960 -0.017 0.000 0.216 122 G HA3 -0.180 3.770 3.960 -0.017 0.000 0.216 122 G C 0.802 175.723 174.900 0.035 0.000 1.133 122 G CA -0.055 45.071 45.100 0.044 0.000 0.791 122 G HN 0.617 nan 8.290 nan 0.000 0.538 123 N N 0.438 119.164 118.700 0.044 0.000 2.322 123 N HA 0.380 5.109 4.740 -0.017 0.000 0.216 123 N C 1.183 176.719 175.510 0.043 0.000 1.144 123 N CA 0.276 53.347 53.050 0.034 0.000 0.830 123 N CB 0.281 38.788 38.487 0.033 0.000 1.034 123 N HN 0.278 nan 8.380 nan 0.000 0.484 124 A N 0.089 122.943 122.820 0.055 0.000 3.021 124 A HA -0.254 4.056 4.320 -0.017 0.000 0.257 124 A C -0.310 177.381 177.584 0.179 0.000 1.277 124 A CA 0.677 52.743 52.037 0.049 0.000 1.012 124 A CB -2.297 16.691 19.000 -0.021 0.000 1.147 124 A HN 0.568 nan 8.150 nan 0.000 0.861 125 N N -0.467 118.354 118.700 0.201 0.000 2.455 125 N HA 0.503 5.233 4.740 -0.017 0.000 0.280 125 N C -0.326 175.337 175.510 0.256 0.000 1.055 125 N CA -0.565 52.602 53.050 0.195 0.000 0.961 125 N CB 1.032 39.580 38.487 0.102 0.000 1.121 125 N HN 0.459 nan 8.380 nan 0.000 0.476 126 L N 3.494 124.831 121.223 0.189 0.000 2.562 126 L HA 0.028 4.358 4.340 -0.017 0.000 0.271 126 L C 0.420 177.219 176.870 -0.118 0.000 1.167 126 L CA 0.600 55.352 54.840 -0.148 0.000 0.917 126 L CB 0.025 42.003 42.059 -0.135 0.000 1.187 126 L HN 0.690 nan 8.230 nan 0.000 0.482 127 L N 5.889 127.012 121.223 -0.167 0.000 2.127 127 L HA 0.244 4.574 4.340 -0.017 0.000 0.203 127 L C 0.720 177.547 176.870 -0.071 0.000 1.080 127 L CA 0.551 55.343 54.840 -0.079 0.000 0.768 127 L CB -0.017 42.011 42.059 -0.052 0.000 0.924 127 L HN 0.614 nan 8.230 nan 0.000 0.444 128 I N -0.578 119.940 120.570 -0.087 0.000 2.828 128 I HA 0.147 4.307 4.170 -0.017 0.000 0.295 128 I C -1.673 174.465 176.117 0.035 0.000 1.459 128 I CA -0.532 60.763 61.300 -0.009 0.000 1.015 128 I CB 2.314 40.325 38.000 0.017 0.000 1.345 128 I HN 0.099 nan 8.210 nan 0.000 0.449 129 E N 5.683 125.910 120.200 0.044 0.000 2.343 129 E HA 0.676 5.016 4.350 -0.017 0.000 0.270 129 E C -1.604 175.044 176.600 0.079 0.000 0.895 129 E CA -0.812 55.617 56.400 0.049 0.000 0.767 129 E CB 2.639 32.313 29.700 -0.044 0.000 1.248 129 E HN 0.374 nan 8.360 nan 0.000 0.440 130 Q N 1.499 121.333 119.800 0.056 0.000 2.284 130 Q HA 0.343 4.673 4.340 -0.017 0.000 0.269 130 Q C -2.164 173.723 176.000 -0.188 0.000 1.026 130 Q CA -0.677 55.086 55.803 -0.066 0.000 0.831 130 Q CB 2.332 31.081 28.738 0.017 0.000 1.322 130 Q HN 0.512 nan 8.270 nan 0.000 0.419 131 V N 5.056 124.794 119.914 -0.294 0.000 2.509 131 V HA 0.537 4.647 4.120 -0.017 0.000 0.284 131 V C -0.866 174.948 176.094 -0.465 0.000 1.047 131 V CA -0.188 61.926 62.300 -0.311 0.000 0.952 131 V CB 0.637 32.281 31.823 -0.298 0.000 0.988 131 V HN 0.752 nan 8.190 nan 0.000 0.469 132 Y N 3.143 123.360 120.300 -0.139 0.000 2.576 132 Y HA 0.672 5.211 4.550 -0.018 0.000 0.346 132 Y C -0.685 175.053 175.900 -0.270 0.000 1.018 132 Y CA -0.919 57.148 58.100 -0.056 0.000 1.050 132 Y CB 1.954 40.463 38.460 0.081 0.000 1.280 132 Y HN 0.505 nan 8.280 nan 0.000 0.474 133 Y N -0.225 120.269 120.300 0.322 0.000 2.446 133 Y HA 0.502 5.042 4.550 -0.016 0.000 0.345 133 Y C -0.056 175.974 175.900 0.217 0.000 0.984 133 Y CA -0.993 57.256 58.100 0.248 0.000 1.058 133 Y CB 2.324 40.945 38.460 0.268 0.000 1.220 133 Y HN 0.443 nan 8.280 nan 0.000 0.455 134 S N 2.528 118.413 115.700 0.308 0.000 2.422 134 S HA 0.460 4.920 4.470 -0.017 0.000 0.308 134 S C -0.297 174.405 174.600 0.170 0.000 1.097 134 S CA -0.211 58.115 58.200 0.209 0.000 1.099 134 S CB 0.157 63.450 63.200 0.155 0.000 0.976 134 S HN 0.655 nan 8.310 nan 0.000 0.471 135 I N 4.280 124.940 120.570 0.151 0.000 4.310 135 I HA 0.447 4.607 4.170 -0.017 0.000 0.328 135 I C 0.458 176.656 176.117 0.135 0.000 1.406 135 I CA 0.739 62.070 61.300 0.052 0.000 1.174 135 I CB 0.485 38.480 38.000 -0.009 0.000 1.279 135 I HN 0.978 nan 8.210 nan 0.000 0.471 136 G N 0.272 109.205 108.800 0.223 0.000 2.895 136 G HA2 0.072 4.022 3.960 -0.017 0.000 0.686 136 G HA3 0.072 4.022 3.960 -0.017 0.000 0.686 136 G C 0.210 175.253 174.900 0.238 0.000 1.108 136 G CA -0.578 44.645 45.100 0.204 0.000 0.761 136 G HN 0.583 nan 8.290 nan 0.000 0.611 137 G N -0.117 108.786 108.800 0.172 0.000 2.356 137 G HA2 0.656 4.605 3.960 -0.017 0.000 0.273 137 G HA3 0.656 4.605 3.960 -0.017 0.000 0.273 137 G C 1.310 176.211 174.900 0.001 0.000 1.213 137 G CA 1.466 46.629 45.100 0.106 0.000 0.955 137 G HN 2.501 nan 8.290 nan 0.000 0.454 138 G N 1.226 110.008 108.800 -0.030 0.000 2.154 138 G HA2 -0.183 3.767 3.960 -0.017 0.000 0.186 138 G HA3 -0.183 3.767 3.960 -0.017 0.000 0.186 138 G C 0.013 174.627 174.900 -0.477 0.000 1.000 138 G CA -0.376 44.577 45.100 -0.245 0.000 0.664 138 G HN 0.602 nan 8.290 nan 0.000 0.513 139 F N 0.647 120.620 119.950 0.038 0.000 2.470 139 F HA 0.820 5.336 4.527 -0.017 0.000 0.329 139 F C 0.835 176.666 175.800 0.051 0.000 1.072 139 F CA -1.064 56.953 58.000 0.029 0.000 0.989 139 F CB 1.388 40.393 39.000 0.008 0.000 1.193 139 F HN 0.216 nan 8.300 nan 0.000 0.481 140 I N -1.282 119.432 120.570 0.240 0.000 2.957 140 I HA 0.880 5.039 4.170 -0.017 0.000 0.310 140 I C -0.680 175.588 176.117 0.251 0.000 1.063 140 I CA -0.582 60.850 61.300 0.219 0.000 1.033 140 I CB 2.353 40.431 38.000 0.129 0.000 1.230 140 I HN 0.529 nan 8.210 nan 0.000 0.447 141 T N 1.374 116.130 114.554 0.337 0.000 2.923 141 T HA 0.488 4.828 4.350 -0.017 0.000 0.311 141 T C -0.313 174.646 174.700 0.432 0.000 1.183 141 T CA -0.199 62.100 62.100 0.331 0.000 1.020 141 T CB 1.417 70.423 68.868 0.231 0.000 1.165 141 T HN 1.047 nan 8.240 nan 0.000 0.482 142 T N 1.341 116.079 114.554 0.306 0.000 2.856 142 T HA 0.247 4.587 4.350 -0.017 0.000 0.306 142 T C 1.293 176.142 174.700 0.249 0.000 1.062 142 T CA -0.062 62.112 62.100 0.124 0.000 1.083 142 T CB 0.704 69.572 68.868 -0.001 0.000 0.984 142 T HN 0.807 nan 8.240 nan 0.000 0.542 143 E N 0.667 120.969 120.200 0.171 0.000 2.114 143 E HA -0.267 4.072 4.350 -0.017 0.000 0.199 143 E C 1.806 178.516 176.600 0.184 0.000 1.008 143 E CA 1.980 58.534 56.400 0.257 0.000 0.810 143 E CB -0.120 29.646 29.700 0.110 0.000 0.739 143 E HN 0.827 nan 8.360 nan 0.000 0.456 144 E N 0.230 120.491 120.200 0.101 0.000 2.152 144 E HA -0.124 4.215 4.350 -0.017 0.000 0.192 144 E C 1.284 177.945 176.600 0.103 0.000 0.983 144 E CA 1.248 57.696 56.400 0.079 0.000 0.818 144 E CB 0.087 29.809 29.700 0.037 0.000 0.758 144 E HN 0.295 nan 8.360 nan 0.000 0.467 145 D N -0.760 119.716 120.400 0.127 0.000 2.349 145 D HA -0.008 4.622 4.640 -0.017 0.000 0.215 145 D C 1.192 177.562 176.300 0.116 0.000 1.016 145 D CA -0.001 54.060 54.000 0.102 0.000 0.870 145 D CB -0.104 40.748 40.800 0.088 0.000 0.917 145 D HN 0.095 nan 8.370 nan 0.000 0.524 146 F N 2.118 122.087 119.950 0.031 0.000 2.065 146 F HA -0.219 4.298 4.527 -0.017 0.000 0.298 146 F C 1.269 177.050 175.800 -0.031 0.000 1.112 146 F CA 1.400 59.397 58.000 -0.005 0.000 1.212 146 F CB 0.158 39.122 39.000 -0.060 0.000 0.975 146 F HN -0.167 nan 8.300 nan 0.000 0.476 147 D N 0.988 121.495 120.400 0.179 0.000 2.355 147 D HA 0.019 4.649 4.640 -0.017 0.000 0.253 147 D C 0.212 176.505 176.300 -0.012 0.000 1.187 147 D CA 0.603 54.650 54.000 0.078 0.000 0.900 147 D CB -0.252 40.619 40.800 0.119 0.000 0.915 147 D HN 0.363 nan 8.370 nan 0.000 0.516 148 K N 0.000 120.367 120.400 -0.055 0.000 2.780 148 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 148 K CA 0.000 56.258 56.287 -0.047 0.000 0.838 148 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543