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 1oft_1_B DATA FIRST_RESID 43 DATA SEQUENCE PAAFSELSLS GLPGHCLTLL APILRELSEE QDARWLTLIA PPASLTHEWL DATA SEQUENCE RRAGLNRERI LLLQAKDNAA ALALSCEALR LGRSHTVVSW LEPLSRAARK DATA SEQUENCE QLSRAAQLGQ AQSLNIRLG 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.359 177.300 0.099 0.000 1.155 43 P CA 0.000 63.137 63.100 0.062 0.000 0.800 43 P CB 0.000 31.702 31.700 0.004 0.000 0.726 44 A N -0.723 122.143 122.820 0.077 0.000 2.295 44 A HA 0.653 4.968 4.320 -0.007 0.000 0.318 44 A C 0.841 178.490 177.584 0.108 0.000 1.134 44 A CA 0.487 52.570 52.037 0.076 0.000 0.827 44 A CB 0.342 19.370 19.000 0.047 0.000 1.136 44 A HN 1.728 nan 8.150 nan 0.000 0.493 45 A N -0.683 122.190 122.820 0.088 0.000 2.910 45 A HA -0.194 4.122 4.320 -0.007 0.000 0.267 45 A C 0.056 177.726 177.584 0.142 0.000 1.310 45 A CA 1.899 53.989 52.037 0.088 0.000 0.934 45 A CB -2.226 16.821 19.000 0.079 0.000 1.057 45 A HN 1.948 nan 8.150 nan 0.000 0.742 46 F N 0.063 120.006 119.950 -0.011 0.000 2.563 46 F HA 0.670 5.197 4.527 -0.000 0.000 0.316 46 F C 0.102 175.888 175.800 -0.022 0.000 1.076 46 F CA 0.180 58.168 58.000 -0.019 0.000 0.921 46 F CB 2.135 41.124 39.000 -0.019 0.000 1.209 46 F HN 0.478 nan 8.300 nan 0.000 0.462 47 S N 3.009 118.112 115.700 -0.995 0.000 2.547 47 S HA 0.463 4.928 4.470 -0.007 0.000 0.270 47 S C -1.548 172.555 174.600 -0.828 0.000 1.150 47 S CA -1.075 56.752 58.200 -0.621 0.000 0.850 47 S CB 1.919 64.939 63.200 -0.300 0.000 1.118 47 S HN 0.733 nan 8.310 nan 0.000 0.461 48 E N 0.907 120.853 120.200 -0.422 0.000 2.248 48 E HA 0.620 4.966 4.350 -0.007 0.000 0.267 48 E C -1.804 174.694 176.600 -0.171 0.000 0.877 48 E CA -0.778 55.446 56.400 -0.293 0.000 0.759 48 E CB 1.562 31.208 29.700 -0.089 0.000 1.182 48 E HN 0.650 nan 8.360 nan 0.000 0.418 49 L N 3.138 124.260 121.223 -0.168 0.000 2.325 49 L HA 0.541 4.876 4.340 -0.007 0.000 0.281 49 L C -1.311 175.513 176.870 -0.077 0.000 1.004 49 L CA -0.366 54.406 54.840 -0.113 0.000 0.823 49 L CB 1.649 43.629 42.059 -0.132 0.000 1.236 49 L HN 0.518 nan 8.230 nan 0.000 0.415 50 S N 6.026 121.705 115.700 -0.035 0.000 2.473 50 S HA 0.667 5.132 4.470 -0.007 0.000 0.307 50 S C -0.645 173.961 174.600 0.010 0.000 1.094 50 S CA -0.530 57.666 58.200 -0.007 0.000 1.070 50 S CB 1.742 64.943 63.200 0.002 0.000 1.019 50 S HN 0.495 nan 8.310 nan 0.000 0.480 51 L N 3.120 124.360 121.223 0.028 0.000 2.372 51 L HA 0.576 4.911 4.340 -0.007 0.000 0.274 51 L C -0.269 176.629 176.870 0.045 0.000 0.988 51 L CA -0.400 54.468 54.840 0.045 0.000 0.833 51 L CB 1.864 43.964 42.059 0.068 0.000 1.236 51 L HN 0.752 nan 8.230 nan 0.000 0.410 52 S N 1.546 117.268 115.700 0.037 0.000 2.521 52 S HA 1.015 5.480 4.470 -0.007 0.000 0.295 52 S C -0.211 174.403 174.600 0.024 0.000 1.098 52 S CA -0.201 58.016 58.200 0.029 0.000 0.999 52 S CB 2.451 65.662 63.200 0.018 0.000 1.034 52 S HN 1.035 nan 8.310 nan 0.000 0.483 53 G N 1.370 110.185 108.800 0.024 0.000 2.357 53 G HA2 0.209 4.165 3.960 -0.007 0.000 0.289 53 G HA3 0.209 4.165 3.960 -0.007 0.000 0.289 53 G C -1.460 173.463 174.900 0.037 0.000 1.302 53 G CA -1.154 43.954 45.100 0.014 0.000 0.936 53 G HN 0.793 nan 8.290 nan 0.000 0.513 54 L N 2.335 123.585 121.223 0.044 0.000 2.678 54 L HA 0.057 4.392 4.340 -0.007 0.000 0.285 54 L C 0.079 176.997 176.870 0.079 0.000 1.233 54 L CA 0.352 55.231 54.840 0.064 0.000 0.920 54 L CB 0.359 42.472 42.059 0.090 0.000 1.176 54 L HN 0.535 nan 8.230 nan 0.000 0.495 55 P HA -0.178 nan 4.420 nan 0.000 0.217 55 P C 1.373 178.696 177.300 0.038 0.000 1.151 55 P CA 1.788 64.906 63.100 0.030 0.000 0.849 55 P CB 0.278 31.981 31.700 0.005 0.000 0.787 56 G N -0.521 108.313 108.800 0.058 0.000 2.414 56 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.215 56 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.215 56 G C 1.782 176.738 174.900 0.094 0.000 1.188 56 G CA 0.642 45.783 45.100 0.069 0.000 0.783 56 G HN 0.312 nan 8.290 nan 0.000 0.537 57 H N 0.148 119.251 119.070 0.055 0.000 2.456 57 H HA -0.074 4.478 4.556 -0.007 0.000 0.296 57 H C 2.454 177.824 175.328 0.070 0.000 1.079 57 H CA 1.322 57.407 56.048 0.062 0.000 1.322 57 H CB -0.234 29.555 29.762 0.045 0.000 1.388 57 H HN 0.303 nan 8.280 nan 0.000 0.538 58 C N 0.208 119.623 119.300 0.190 0.000 2.446 58 C HA -0.088 4.368 4.460 -0.007 0.000 0.277 58 C C 3.126 178.185 174.990 0.116 0.000 1.275 58 C CA 0.409 59.516 59.018 0.149 0.000 1.727 58 C CB -1.057 26.742 27.740 0.099 0.000 2.010 58 C HN 0.472 nan 8.230 nan 0.000 0.486 59 L N 0.180 121.452 121.223 0.083 0.000 2.083 59 L HA -0.154 4.182 4.340 -0.007 0.000 0.209 59 L C 2.716 179.763 176.870 0.296 0.000 1.083 59 L CA 1.588 56.494 54.840 0.111 0.000 0.752 59 L CB -0.964 41.091 42.059 -0.007 0.000 0.899 59 L HN 0.369 nan 8.230 nan 0.000 0.433 60 T N 0.046 114.692 114.554 0.154 0.000 2.652 60 T HA -0.188 4.158 4.350 -0.007 0.000 0.267 60 T C 1.808 176.543 174.700 0.057 0.000 1.039 60 T CA 1.206 63.339 62.100 0.055 0.000 1.153 60 T CB -0.194 68.544 68.868 -0.217 0.000 0.863 60 T HN 0.037 nan 8.240 nan 0.000 0.428 61 L N 0.646 121.899 121.223 0.050 0.000 2.191 61 L HA 0.080 4.415 4.340 -0.007 0.000 0.212 61 L C 2.106 179.048 176.870 0.120 0.000 1.103 61 L CA 1.158 56.056 54.840 0.097 0.000 0.769 61 L CB -0.864 41.286 42.059 0.150 0.000 0.908 61 L HN 0.281 nan 8.230 nan 0.000 0.438 62 L N -1.636 119.690 121.223 0.171 0.000 2.068 62 L HA -0.109 4.227 4.340 -0.007 0.000 0.204 62 L C 2.526 179.548 176.870 0.253 0.000 1.076 62 L CA 1.092 56.055 54.840 0.205 0.000 0.753 62 L CB -0.352 41.856 42.059 0.249 0.000 0.910 62 L HN 0.271 nan 8.230 nan 0.000 0.439 63 A N 1.470 124.494 122.820 0.340 0.000 1.882 63 A HA -0.247 4.069 4.320 -0.007 0.000 0.220 63 A C -0.088 177.556 177.584 0.100 0.000 1.253 63 A CA 2.601 54.771 52.037 0.221 0.000 0.664 63 A CB -2.392 16.627 19.000 0.033 0.000 0.838 63 A HN 0.413 nan 8.150 nan 0.000 0.460 64 P HA -0.199 nan 4.420 nan 0.000 0.217 64 P C 1.561 178.890 177.300 0.049 0.000 1.151 64 P CA 1.708 64.830 63.100 0.036 0.000 0.849 64 P CB -0.266 31.451 31.700 0.029 0.000 0.787 65 I N -0.896 119.716 120.570 0.070 0.000 2.233 65 I HA -0.189 3.977 4.170 -0.007 0.000 0.243 65 I C 2.766 178.930 176.117 0.078 0.000 1.093 65 I CA 1.073 62.409 61.300 0.060 0.000 1.380 65 I CB -0.685 37.343 38.000 0.047 0.000 1.067 65 I HN -0.153 nan 8.210 nan 0.000 0.413 66 L N 0.347 121.644 121.223 0.124 0.000 2.042 66 L HA -0.237 4.098 4.340 -0.007 0.000 0.210 66 L C 2.800 179.735 176.870 0.109 0.000 1.076 66 L CA 1.455 56.383 54.840 0.148 0.000 0.749 66 L CB -0.626 41.582 42.059 0.248 0.000 0.893 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 R N 0.441 120.986 120.500 0.074 0.000 2.073 67 R HA -0.241 4.095 4.340 -0.007 0.000 0.234 67 R C 2.257 178.580 176.300 0.037 0.000 1.134 67 R CA 1.815 57.937 56.100 0.036 0.000 0.952 67 R CB -0.082 30.217 30.300 -0.003 0.000 0.850 67 R HN 0.226 nan 8.270 nan 0.000 0.433 68 E N 0.363 120.585 120.200 0.036 0.000 2.118 68 E HA -0.178 4.168 4.350 -0.007 0.000 0.195 68 E C 1.798 178.421 176.600 0.038 0.000 0.992 68 E CA 1.389 57.804 56.400 0.026 0.000 0.804 68 E CB -0.158 29.554 29.700 0.021 0.000 0.741 68 E HN 0.423 nan 8.360 nan 0.000 0.458 69 L N 0.212 121.481 121.223 0.077 0.000 2.072 69 L HA -0.103 4.233 4.340 -0.007 0.000 0.205 69 L C 2.627 179.609 176.870 0.188 0.000 1.079 69 L CA 1.313 56.238 54.840 0.142 0.000 0.752 69 L CB -0.500 41.664 42.059 0.175 0.000 0.906 69 L HN 0.197 nan 8.230 nan 0.000 0.436 70 S N 0.264 116.053 115.700 0.148 0.000 2.345 70 S HA -0.219 4.247 4.470 -0.007 0.000 0.220 70 S C 1.463 176.100 174.600 0.063 0.000 1.031 70 S CA 1.066 59.352 58.200 0.142 0.000 0.996 70 S CB -0.710 62.560 63.200 0.117 0.000 0.882 70 S HN 0.629 nan 8.310 nan 0.000 0.445 71 E N 1.751 121.967 120.200 0.026 0.000 2.301 71 E HA 0.238 4.584 4.350 -0.007 0.000 0.195 71 E C 0.360 176.937 176.600 -0.037 0.000 1.171 71 E CA -0.272 56.121 56.400 -0.011 0.000 1.142 71 E CB -0.146 29.547 29.700 -0.012 0.000 1.218 71 E HN 0.684 nan 8.360 nan 0.000 0.448 72 E N 0.562 120.727 120.200 -0.059 0.000 2.405 72 E HA -0.048 4.297 4.350 -0.007 0.000 0.253 72 E C 0.642 177.157 176.600 -0.141 0.000 1.257 72 E CA -0.295 56.037 56.400 -0.114 0.000 0.960 72 E CB 0.886 30.467 29.700 -0.198 0.000 1.077 72 E HN 0.039 nan 8.360 nan 0.000 0.512 73 Q N 0.460 120.172 119.800 -0.147 0.000 2.311 73 Q HA -0.026 4.310 4.340 -0.007 0.000 0.203 73 Q C -0.492 175.414 176.000 -0.156 0.000 0.954 73 Q CA 0.739 56.467 55.803 -0.127 0.000 0.885 73 Q CB -0.110 28.571 28.738 -0.096 0.000 0.963 73 Q HN 0.367 nan 8.270 nan 0.000 0.471 74 D N -1.544 118.713 120.400 -0.239 0.000 2.423 74 D HA 0.109 4.744 4.640 -0.007 0.000 0.238 74 D C 0.253 176.439 176.300 -0.189 0.000 1.142 74 D CA 0.612 54.473 54.000 -0.232 0.000 0.884 74 D CB 1.176 41.750 40.800 -0.377 0.000 1.199 74 D HN 0.212 nan 8.370 nan 0.000 0.438 75 A N 4.126 126.862 122.820 -0.139 0.000 2.178 75 A HA 0.056 4.372 4.320 -0.007 0.000 0.211 75 A C 1.146 178.602 177.584 -0.214 0.000 1.157 75 A CA 0.418 52.354 52.037 -0.169 0.000 0.780 75 A CB 0.110 19.034 19.000 -0.127 0.000 0.828 75 A HN 0.485 nan 8.150 nan 0.000 0.476 76 R N -1.570 118.886 120.500 -0.074 0.000 2.574 76 R HA 0.236 4.572 4.340 -0.007 0.000 0.266 76 R C -0.471 175.904 176.300 0.125 0.000 1.157 76 R CA -0.570 55.557 56.100 0.045 0.000 1.187 76 R CB 0.354 30.772 30.300 0.197 0.000 1.179 76 R HN 0.481 nan 8.270 nan 0.000 0.600 77 W N 0.849 122.244 121.300 0.159 0.000 2.415 77 W HA 0.287 4.942 4.660 -0.008 0.000 0.355 77 W C -0.418 176.011 176.519 -0.151 0.000 1.161 77 W CA -0.593 56.800 57.345 0.080 0.000 1.315 77 W CB 1.012 30.491 29.460 0.031 0.000 1.261 77 W HN 0.207 nan 8.180 nan 0.000 0.636 78 L N 2.600 123.931 121.223 0.181 0.000 2.295 78 L HA 0.349 4.685 4.340 -0.007 0.000 0.281 78 L C 0.185 177.094 176.870 0.066 0.000 1.018 78 L CA 0.008 54.792 54.840 -0.094 0.000 0.841 78 L CB 0.733 42.819 42.059 0.044 0.000 1.218 78 L HN 0.283 nan 8.230 nan 0.000 0.424 79 T N 3.267 117.831 114.554 0.017 0.000 2.829 79 T HA 0.663 5.009 4.350 -0.007 0.000 0.282 79 T C -0.201 174.541 174.700 0.071 0.000 0.990 79 T CA -0.710 61.414 62.100 0.040 0.000 1.028 79 T CB 1.030 69.901 68.868 0.005 0.000 0.951 79 T HN 0.515 nan 8.240 nan 0.000 0.460 80 L N 3.398 124.693 121.223 0.120 0.000 2.317 80 L HA 0.612 4.948 4.340 -0.007 0.000 0.281 80 L C -0.261 176.732 176.870 0.204 0.000 1.024 80 L CA -1.120 53.859 54.840 0.232 0.000 0.810 80 L CB 1.553 43.783 42.059 0.285 0.000 1.240 80 L HN 0.600 nan 8.230 nan 0.000 0.427 81 I N 3.176 123.920 120.570 0.291 0.000 2.410 81 I HA 0.360 4.526 4.170 -0.007 0.000 0.286 81 I C 0.502 176.763 176.117 0.241 0.000 1.009 81 I CA -0.563 60.857 61.300 0.201 0.000 1.111 81 I CB 1.801 39.887 38.000 0.143 0.000 1.262 81 I HN 0.885 nan 8.210 nan 0.000 0.443 82 A N 6.076 128.945 122.820 0.082 0.000 2.739 82 A HA -0.110 4.205 4.320 -0.007 0.000 0.296 82 A C -2.343 175.132 177.584 -0.182 0.000 1.488 82 A CA -0.261 51.777 52.037 0.001 0.000 0.746 82 A CB -1.934 17.102 19.000 0.061 0.000 1.047 82 A HN 0.482 nan 8.150 nan 0.000 0.477 83 P HA 0.347 nan 4.420 nan 0.000 0.272 83 P C -2.245 174.602 177.300 -0.756 0.000 1.230 83 P CA -1.086 61.294 63.100 -1.199 0.000 0.788 83 P CB 0.000 31.166 31.700 -0.891 0.000 0.949 84 P HA 0.005 nan 4.420 nan 0.000 0.271 84 P C 0.805 177.881 177.300 -0.373 0.000 1.233 84 P CA -0.060 62.767 63.100 -0.455 0.000 0.789 84 P CB 0.340 31.801 31.700 -0.399 0.000 0.951 85 A N 2.053 124.729 122.820 -0.240 0.000 1.927 85 A HA -0.219 4.096 4.320 -0.007 0.000 0.220 85 A C 2.391 179.850 177.584 -0.207 0.000 1.185 85 A CA 2.453 54.382 52.037 -0.181 0.000 0.639 85 A CB -1.814 17.113 19.000 -0.122 0.000 0.820 85 A HN 0.601 nan 8.150 nan 0.000 0.451 86 S N -0.560 114.984 115.700 -0.260 0.000 2.390 86 S HA -0.203 4.262 4.470 -0.007 0.000 0.234 86 S C 0.776 175.139 174.600 -0.395 0.000 1.063 86 S CA 1.409 59.420 58.200 -0.316 0.000 1.108 86 S CB -0.611 62.346 63.200 -0.404 0.000 0.975 86 S HN 0.384 nan 8.310 nan 0.000 0.442 87 L N 3.217 124.142 121.223 -0.496 0.000 2.546 87 L HA 0.096 4.431 4.340 -0.007 0.000 0.272 87 L C 0.641 177.478 176.870 -0.054 0.000 1.327 87 L CA 0.616 55.227 54.840 -0.383 0.000 1.199 87 L CB -1.607 40.210 42.059 -0.403 0.000 1.401 87 L HN 0.098 nan 8.230 nan 0.000 0.440 88 T N -1.047 113.550 114.554 0.070 0.000 2.813 88 T HA -0.046 4.300 4.350 -0.007 0.000 0.297 88 T C 1.375 176.197 174.700 0.203 0.000 1.036 88 T CA -0.175 62.004 62.100 0.132 0.000 1.044 88 T CB 0.735 69.691 68.868 0.148 0.000 0.993 88 T HN 0.511 nan 8.240 nan 0.000 0.535 89 H N 0.478 119.595 119.070 0.078 0.000 2.387 89 H HA -0.063 4.489 4.556 -0.007 0.000 0.299 89 H C 2.198 177.576 175.328 0.082 0.000 1.090 89 H CA 2.222 58.311 56.048 0.070 0.000 1.332 89 H CB 0.232 30.017 29.762 0.038 0.000 1.386 89 H HN 0.757 nan 8.280 nan 0.000 0.516 90 E N -0.909 119.385 120.200 0.157 0.000 2.046 90 E HA -0.183 4.163 4.350 -0.007 0.000 0.190 90 E C 1.997 178.636 176.600 0.065 0.000 0.982 90 E CA 0.794 57.244 56.400 0.082 0.000 0.800 90 E CB -0.404 29.354 29.700 0.097 0.000 0.756 90 E HN 0.611 nan 8.360 nan 0.000 0.449 91 W N 1.117 122.404 121.300 -0.020 0.000 2.321 91 W HA -0.265 4.391 4.660 -0.007 0.000 0.306 91 W C 1.815 178.313 176.519 -0.035 0.000 1.217 91 W CA 1.441 58.771 57.345 -0.025 0.000 1.257 91 W CB -0.315 29.129 29.460 -0.026 0.000 1.145 91 W HN 0.149 nan 8.180 nan 0.000 0.509 92 L N 1.062 122.370 121.223 0.142 0.000 1.994 92 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 92 L C 2.785 179.532 176.870 -0.206 0.000 1.071 92 L CA 2.779 57.605 54.840 -0.024 0.000 0.745 92 L CB -1.573 40.525 42.059 0.064 0.000 0.892 92 L HN 0.171 nan 8.230 nan 0.000 0.431 93 R N -1.108 119.289 120.500 -0.172 0.000 2.115 93 R HA -0.047 4.288 4.340 -0.007 0.000 0.226 93 R C 2.219 178.407 176.300 -0.187 0.000 1.100 93 R CA 0.862 56.866 56.100 -0.161 0.000 0.980 93 R CB -0.515 29.708 30.300 -0.128 0.000 0.875 93 R HN 0.161 nan 8.270 nan 0.000 0.445 94 R N 0.604 120.970 120.500 -0.224 0.000 2.115 94 R HA 0.029 4.365 4.340 -0.007 0.000 0.230 94 R C 2.207 178.297 176.300 -0.350 0.000 1.111 94 R CA 1.323 57.280 56.100 -0.239 0.000 0.976 94 R CB -0.243 29.926 30.300 -0.219 0.000 0.870 94 R HN 0.412 nan 8.270 nan 0.000 0.445 95 A N 0.105 122.591 122.820 -0.557 0.000 2.066 95 A HA 0.094 4.410 4.320 -0.007 0.000 0.218 95 A C 1.220 178.600 177.584 -0.339 0.000 1.157 95 A CA 1.142 52.796 52.037 -0.639 0.000 0.670 95 A CB -0.067 18.256 19.000 -1.128 0.000 0.804 95 A HN 0.436 nan 8.150 nan 0.000 0.453 96 G N -0.786 107.863 108.800 -0.253 0.000 2.356 96 G HA2 -0.133 3.823 3.960 -0.007 0.000 0.233 96 G HA3 -0.133 3.823 3.960 -0.007 0.000 0.233 96 G C -0.149 174.686 174.900 -0.108 0.000 1.105 96 G CA -0.052 44.958 45.100 -0.149 0.000 0.861 96 G HN 0.347 nan 8.290 nan 0.000 0.493 97 L N 0.063 121.224 121.223 -0.103 0.000 2.506 97 L HA 0.068 4.404 4.340 -0.007 0.000 0.281 97 L C 1.815 178.679 176.870 -0.009 0.000 1.228 97 L CA 0.688 55.504 54.840 -0.039 0.000 0.850 97 L CB 0.443 42.486 42.059 -0.026 0.000 1.110 97 L HN 0.554 nan 8.230 nan 0.000 0.496 98 N N 2.191 120.907 118.700 0.026 0.000 2.575 98 N HA -0.102 4.634 4.740 -0.007 0.000 0.192 98 N C 1.369 176.910 175.510 0.053 0.000 1.200 98 N CA 0.117 53.187 53.050 0.033 0.000 0.897 98 N CB 0.150 38.666 38.487 0.049 0.000 0.990 98 N HN 0.589 nan 8.380 nan 0.000 0.449 99 R N -0.202 120.325 120.500 0.046 0.000 2.578 99 R HA -0.359 3.977 4.340 -0.007 0.000 0.087 99 R C 0.895 177.260 176.300 0.108 0.000 0.581 99 R CA 2.619 58.750 56.100 0.051 0.000 0.235 99 R CB -1.521 28.786 30.300 0.012 0.000 0.580 99 R HN 0.452 nan 8.270 nan 0.000 0.234 100 E N 0.870 121.136 120.200 0.110 0.000 2.268 100 E HA -0.050 4.296 4.350 -0.007 0.000 0.195 100 E C 0.651 177.434 176.600 0.305 0.000 0.995 100 E CA 0.822 57.321 56.400 0.164 0.000 0.836 100 E CB -0.005 29.756 29.700 0.101 0.000 0.763 100 E HN 0.430 nan 8.360 nan 0.000 0.491 101 R N 0.642 121.296 120.500 0.256 0.000 2.886 101 R HA 0.396 4.731 4.340 -0.007 0.000 0.306 101 R C -0.461 176.110 176.300 0.451 0.000 1.300 101 R CA -0.016 56.293 56.100 0.348 0.000 1.441 101 R CB 0.655 30.945 30.300 -0.016 0.000 1.328 101 R HN 0.031 nan 8.270 nan 0.000 0.629 102 I N 2.422 123.244 120.570 0.420 0.000 2.608 102 I HA 0.226 4.391 4.170 -0.007 0.000 0.280 102 I C -0.494 175.705 176.117 0.137 0.000 1.186 102 I CA -0.481 60.975 61.300 0.261 0.000 1.081 102 I CB 1.861 39.965 38.000 0.174 0.000 1.272 102 I HN 0.069 nan 8.210 nan 0.000 0.460 103 L N 5.991 127.239 121.223 0.042 0.000 2.357 103 L HA 0.569 4.905 4.340 -0.007 0.000 0.273 103 L C -0.459 176.411 176.870 0.000 0.000 1.080 103 L CA -0.701 54.094 54.840 -0.075 0.000 0.803 103 L CB 1.933 43.839 42.059 -0.255 0.000 1.174 103 L HN 0.476 nan 8.230 nan 0.000 0.443 104 L N 3.497 124.718 121.223 -0.003 0.000 2.485 104 L HA 0.394 4.729 4.340 -0.007 0.000 0.260 104 L C -1.121 175.751 176.870 0.004 0.000 0.998 104 L CA -0.531 54.324 54.840 0.025 0.000 0.883 104 L CB 1.341 43.426 42.059 0.044 0.000 1.196 104 L HN 0.398 nan 8.230 nan 0.000 0.443 105 L N 3.164 124.390 121.223 0.005 0.000 2.379 105 L HA 0.518 4.854 4.340 -0.007 0.000 0.269 105 L C 0.076 176.947 176.870 0.002 0.000 1.084 105 L CA 0.057 54.894 54.840 -0.004 0.000 0.802 105 L CB 1.251 43.307 42.059 -0.004 0.000 1.175 105 L HN 0.495 nan 8.230 nan 0.000 0.448 106 Q N 1.044 120.839 119.800 -0.007 0.000 2.309 106 Q HA 0.848 5.184 4.340 -0.007 0.000 0.264 106 Q C -1.238 174.758 176.000 -0.005 0.000 1.008 106 Q CA -0.484 55.311 55.803 -0.013 0.000 0.853 106 Q CB 2.124 30.849 28.738 -0.022 0.000 1.314 106 Q HN 0.737 nan 8.270 nan 0.000 0.448 107 A N 2.578 125.396 122.820 -0.003 0.000 2.454 107 A HA 0.572 4.887 4.320 -0.007 0.000 0.302 107 A C -0.406 177.176 177.584 -0.003 0.000 1.079 107 A CA -0.568 51.471 52.037 0.004 0.000 0.731 107 A CB 1.312 20.324 19.000 0.020 0.000 1.299 107 A HN 0.802 nan 8.150 nan 0.000 0.413 108 K N 0.045 120.444 120.400 -0.002 0.000 2.244 108 K HA 0.112 4.427 4.320 -0.007 0.000 0.200 108 K C -0.356 176.244 176.600 -0.000 0.000 1.052 108 K CA 0.431 56.715 56.287 -0.005 0.000 0.980 108 K CB 0.318 32.815 32.500 -0.006 0.000 0.838 108 K HN 0.678 nan 8.250 nan 0.000 0.481 109 D N 0.787 121.190 120.400 0.006 0.000 2.192 109 D HA 0.044 4.680 4.640 -0.007 0.000 0.246 109 D C -0.064 176.247 176.300 0.018 0.000 1.042 109 D CA -0.178 53.828 54.000 0.009 0.000 0.847 109 D CB 1.314 42.119 40.800 0.007 0.000 1.186 109 D HN -0.031 nan 8.370 nan 0.000 0.461 110 N N 1.978 120.691 118.700 0.021 0.000 2.635 110 N HA -0.144 4.592 4.740 -0.007 0.000 0.191 110 N C 0.820 176.347 175.510 0.029 0.000 1.155 110 N CA 0.510 53.580 53.050 0.032 0.000 0.927 110 N CB 0.372 38.878 38.487 0.031 0.000 0.976 110 N HN 0.431 nan 8.380 nan 0.000 0.448 111 A N -0.274 122.558 122.820 0.020 0.000 1.993 111 A HA 0.399 4.715 4.320 -0.007 0.000 0.207 111 A C 2.210 179.804 177.584 0.016 0.000 1.224 111 A CA 0.669 52.715 52.037 0.015 0.000 0.749 111 A CB -0.366 18.639 19.000 0.009 0.000 0.884 111 A HN 0.280 nan 8.150 nan 0.000 0.467 112 A N 0.289 123.119 122.820 0.016 0.000 1.969 112 A HA 0.237 4.553 4.320 -0.007 0.000 0.218 112 A C 2.387 179.985 177.584 0.023 0.000 1.169 112 A CA 1.835 53.881 52.037 0.015 0.000 0.635 112 A CB -0.807 18.200 19.000 0.011 0.000 0.810 112 A HN 0.946 nan 8.150 nan 0.000 0.445 113 A N -0.159 122.681 122.820 0.033 0.000 1.877 113 A HA -0.078 4.237 4.320 -0.007 0.000 0.216 113 A C 2.166 179.780 177.584 0.051 0.000 1.186 113 A CA 1.519 53.587 52.037 0.052 0.000 0.620 113 A CB -0.669 18.375 19.000 0.073 0.000 0.822 113 A HN 0.724 nan 8.150 nan 0.000 0.443 114 L N -0.961 120.287 121.223 0.042 0.000 2.265 114 L HA -0.077 4.258 4.340 -0.007 0.000 0.215 114 L C 2.527 179.411 176.870 0.024 0.000 1.117 114 L CA 1.391 56.251 54.840 0.034 0.000 0.782 114 L CB -0.228 41.844 42.059 0.021 0.000 0.914 114 L HN 0.378 nan 8.230 nan 0.000 0.441 115 A N -0.156 122.677 122.820 0.021 0.000 1.843 115 A HA -0.094 4.221 4.320 -0.007 0.000 0.213 115 A C 2.146 179.741 177.584 0.018 0.000 1.202 115 A CA 1.339 53.385 52.037 0.015 0.000 0.607 115 A CB -0.802 18.204 19.000 0.011 0.000 0.847 115 A HN 0.400 nan 8.150 nan 0.000 0.445 116 L N -0.003 121.233 121.223 0.021 0.000 1.990 116 L HA -0.240 4.096 4.340 -0.007 0.000 0.213 116 L C 2.904 179.790 176.870 0.027 0.000 1.072 116 L CA 1.783 56.636 54.840 0.021 0.000 0.755 116 L CB -0.461 41.612 42.059 0.024 0.000 0.889 116 L HN 0.376 nan 8.230 nan 0.000 0.432 117 S N -1.227 114.496 115.700 0.038 0.000 2.387 117 S HA -0.243 4.223 4.470 -0.007 0.000 0.230 117 S C 2.009 176.631 174.600 0.036 0.000 1.035 117 S CA 1.597 59.823 58.200 0.044 0.000 1.014 117 S CB -0.514 62.720 63.200 0.057 0.000 0.836 117 S HN 0.494 nan 8.310 nan 0.000 0.466 118 C N 1.291 120.608 119.300 0.029 0.000 2.466 118 C HA 0.036 4.491 4.460 -0.007 0.000 0.278 118 C C 2.631 177.634 174.990 0.021 0.000 1.288 118 C CA 0.124 59.156 59.018 0.023 0.000 1.722 118 C CB -1.114 26.634 27.740 0.014 0.000 2.017 118 C HN 0.623 nan 8.230 nan 0.000 0.488 119 E N 1.097 121.307 120.200 0.017 0.000 2.031 119 E HA -0.193 4.153 4.350 -0.007 0.000 0.193 119 E C 2.407 179.017 176.600 0.017 0.000 0.994 119 E CA 1.391 57.799 56.400 0.014 0.000 0.800 119 E CB -0.341 29.364 29.700 0.009 0.000 0.752 119 E HN 0.617 nan 8.360 nan 0.000 0.447 120 A N 1.511 124.342 122.820 0.017 0.000 1.896 120 A HA -0.252 4.063 4.320 -0.007 0.000 0.220 120 A C 2.253 179.853 177.584 0.027 0.000 1.206 120 A CA 1.641 53.689 52.037 0.018 0.000 0.647 120 A CB -0.975 18.035 19.000 0.017 0.000 0.828 120 A HN 0.157 nan 8.150 nan 0.000 0.455 121 L N -1.601 119.639 121.223 0.029 0.000 1.994 121 L HA -0.201 4.135 4.340 -0.007 0.000 0.208 121 L C 2.850 179.741 176.870 0.036 0.000 1.071 121 L CA 1.865 56.726 54.840 0.035 0.000 0.745 121 L CB -0.561 41.522 42.059 0.040 0.000 0.892 121 L HN 0.444 nan 8.230 nan 0.000 0.431 122 R N 0.674 121.192 120.500 0.030 0.000 2.094 122 R HA -0.243 4.093 4.340 -0.007 0.000 0.239 122 R C 2.415 178.733 176.300 0.030 0.000 1.137 122 R CA 2.284 58.400 56.100 0.027 0.000 0.943 122 R CB -0.574 29.739 30.300 0.021 0.000 0.850 122 R HN 0.370 nan 8.270 nan 0.000 0.433 123 L N -0.131 121.110 121.223 0.030 0.000 2.353 123 L HA 0.095 4.430 4.340 -0.007 0.000 0.220 123 L C 0.966 177.864 176.870 0.047 0.000 1.133 123 L CA 1.524 56.384 54.840 0.034 0.000 0.798 123 L CB -0.461 41.616 42.059 0.030 0.000 0.922 123 L HN 0.395 nan 8.230 nan 0.000 0.445 124 G N 0.935 109.766 108.800 0.051 0.000 2.390 124 G HA2 -0.352 3.603 3.960 -0.007 0.000 0.299 124 G HA3 -0.352 3.603 3.960 -0.007 0.000 0.299 124 G C 0.756 175.709 174.900 0.089 0.000 1.002 124 G CA 0.797 45.936 45.100 0.064 0.000 0.979 124 G HN 0.623 nan 8.290 nan 0.000 0.513 125 R N -0.459 120.106 120.500 0.108 0.000 2.507 125 R HA 0.283 4.619 4.340 -0.007 0.000 0.298 125 R C 0.035 176.471 176.300 0.226 0.000 0.999 125 R CA 0.278 56.479 56.100 0.169 0.000 1.082 125 R CB 0.553 30.958 30.300 0.175 0.000 1.246 125 R HN 0.277 nan 8.270 nan 0.000 0.553 126 S N -0.204 115.587 115.700 0.153 0.000 2.571 126 S HA 0.136 4.602 4.470 -0.007 0.000 0.284 126 S C 0.442 175.084 174.600 0.069 0.000 1.128 126 S CA -0.880 57.391 58.200 0.118 0.000 0.970 126 S CB 1.217 64.446 63.200 0.049 0.000 1.039 126 S HN 0.393 nan 8.310 nan 0.000 0.485 127 H N 0.819 119.945 119.070 0.092 0.000 2.502 127 H HA 0.151 4.702 4.556 -0.007 0.000 0.283 127 H C -0.287 175.068 175.328 0.045 0.000 1.015 127 H CA 0.411 56.491 56.048 0.053 0.000 1.298 127 H CB 0.104 29.884 29.762 0.031 0.000 1.411 127 H HN 0.413 nan 8.280 nan 0.000 0.556 128 T N 1.712 116.050 114.554 -0.359 0.000 3.032 128 T HA 0.438 4.784 4.350 -0.007 0.000 0.312 128 T C -1.070 173.538 174.700 -0.153 0.000 1.078 128 T CA -0.647 61.338 62.100 -0.191 0.000 1.028 128 T CB 2.862 71.629 68.868 -0.168 0.000 1.091 128 T HN 0.026 nan 8.240 nan 0.000 0.457 129 V N 3.238 123.110 119.914 -0.071 0.000 2.444 129 V HA 0.491 4.606 4.120 -0.007 0.000 0.294 129 V C -0.291 175.771 176.094 -0.055 0.000 1.022 129 V CA -0.771 61.507 62.300 -0.036 0.000 0.850 129 V CB 1.821 33.643 31.823 -0.001 0.000 0.992 129 V HN 0.756 nan 8.190 nan 0.000 0.426 130 V N 4.247 124.130 119.914 -0.051 0.000 2.370 130 V HA 0.481 4.597 4.120 -0.007 0.000 0.279 130 V C 0.347 176.325 176.094 -0.194 0.000 1.029 130 V CA -0.091 62.106 62.300 -0.173 0.000 0.870 130 V CB 1.564 33.278 31.823 -0.181 0.000 0.984 130 V HN 0.914 nan 8.190 nan 0.000 0.451 131 S N 3.493 119.000 115.700 -0.321 0.000 2.638 131 S HA 0.608 5.074 4.470 -0.007 0.000 0.298 131 S C -0.987 173.305 174.600 -0.513 0.000 1.111 131 S CA -0.511 57.575 58.200 -0.191 0.000 1.027 131 S CB 1.253 64.441 63.200 -0.021 0.000 1.064 131 S HN 0.747 nan 8.310 nan 0.000 0.525 132 W N 1.582 122.889 121.300 0.013 0.000 1.506 132 W HA 0.472 5.129 4.660 -0.006 0.000 0.296 132 W C -1.145 175.381 176.519 0.012 0.000 0.847 132 W CA -0.389 56.957 57.345 0.002 0.000 2.203 132 W CB -0.147 29.302 29.460 -0.018 0.000 2.219 132 W HN 0.193 nan 8.180 nan 0.000 0.464 133 L N 3.252 124.560 121.223 0.141 0.000 2.282 133 L HA 0.586 4.921 4.340 -0.007 0.000 0.288 133 L C 0.194 177.117 176.870 0.087 0.000 1.033 133 L CA -0.498 54.409 54.840 0.111 0.000 0.807 133 L CB 1.234 43.347 42.059 0.090 0.000 1.209 133 L HN 0.241 nan 8.230 nan 0.000 0.423 134 E N 3.091 123.336 120.200 0.075 0.000 2.343 134 E HA 0.505 4.851 4.350 -0.007 0.000 0.286 134 E C -2.858 173.768 176.600 0.043 0.000 0.915 134 E CA -1.736 54.699 56.400 0.057 0.000 0.784 134 E CB 1.320 31.055 29.700 0.059 0.000 1.251 134 E HN 0.244 nan 8.360 nan 0.000 0.407 135 P HA 0.298 nan 4.420 nan 0.000 0.275 135 P C -1.207 176.110 177.300 0.028 0.000 1.266 135 P CA -0.736 62.381 63.100 0.028 0.000 0.793 135 P CB 0.498 32.208 31.700 0.018 0.000 1.074 136 L N 0.274 121.511 121.223 0.022 0.000 2.518 136 L HA 0.300 4.636 4.340 -0.007 0.000 0.262 136 L C -0.141 176.718 176.870 -0.018 0.000 0.982 136 L CA -0.168 54.678 54.840 0.010 0.000 0.873 136 L CB 0.674 42.756 42.059 0.038 0.000 1.198 136 L HN 0.482 nan 8.230 nan 0.000 0.427 137 S N 2.813 118.496 115.700 -0.029 0.000 2.569 137 S HA 0.074 4.540 4.470 -0.007 0.000 0.274 137 S C 1.216 175.774 174.600 -0.071 0.000 1.353 137 S CA -0.043 58.133 58.200 -0.040 0.000 1.023 137 S CB 0.637 63.816 63.200 -0.035 0.000 0.876 137 S HN 0.799 nan 8.310 nan 0.000 0.540 138 R N 0.671 121.133 120.500 -0.063 0.000 2.237 138 R HA -0.069 4.267 4.340 -0.007 0.000 0.219 138 R C 2.046 178.283 176.300 -0.105 0.000 1.080 138 R CA 1.082 57.131 56.100 -0.085 0.000 0.995 138 R CB -0.859 29.408 30.300 -0.055 0.000 0.875 138 R HN 0.829 nan 8.270 nan 0.000 0.462 139 A N 0.885 123.656 122.820 -0.082 0.000 1.832 139 A HA -0.003 4.312 4.320 -0.007 0.000 0.214 139 A C 2.362 179.883 177.584 -0.104 0.000 1.204 139 A CA 1.247 53.238 52.037 -0.078 0.000 0.606 139 A CB -0.974 17.995 19.000 -0.052 0.000 0.849 139 A HN 0.433 nan 8.150 nan 0.000 0.445 140 A N 0.194 122.955 122.820 -0.098 0.000 1.896 140 A HA -0.310 4.006 4.320 -0.007 0.000 0.220 140 A C 2.237 179.703 177.584 -0.196 0.000 1.206 140 A CA 2.183 54.155 52.037 -0.108 0.000 0.647 140 A CB -0.696 18.256 19.000 -0.080 0.000 0.828 140 A HN 0.596 nan 8.150 nan 0.000 0.455 141 R N -0.554 119.757 120.500 -0.314 0.000 2.097 141 R HA -0.170 4.165 4.340 -0.007 0.000 0.236 141 R C 2.309 178.350 176.300 -0.433 0.000 1.135 141 R CA 1.820 57.541 56.100 -0.633 0.000 0.934 141 R CB -0.436 29.420 30.300 -0.739 0.000 0.846 141 R HN 0.547 nan 8.270 nan 0.000 0.431 142 K N 0.746 120.991 120.400 -0.257 0.000 2.113 142 K HA -0.232 4.084 4.320 -0.007 0.000 0.208 142 K C 2.267 178.798 176.600 -0.114 0.000 1.047 142 K CA 1.594 57.788 56.287 -0.155 0.000 0.928 142 K CB -0.098 32.342 32.500 -0.100 0.000 0.716 142 K HN 0.345 nan 8.250 nan 0.000 0.446 143 Q N 0.521 120.254 119.800 -0.111 0.000 2.050 143 Q HA -0.126 4.209 4.340 -0.007 0.000 0.202 143 Q C 2.271 178.240 176.000 -0.051 0.000 0.980 143 Q CA 1.220 56.984 55.803 -0.066 0.000 0.840 143 Q CB -0.139 28.567 28.738 -0.054 0.000 0.898 143 Q HN 0.315 nan 8.270 nan 0.000 0.424 144 L N 0.117 121.294 121.223 -0.077 0.000 2.017 144 L HA -0.211 4.125 4.340 -0.007 0.000 0.208 144 L C 2.709 179.597 176.870 0.029 0.000 1.073 144 L CA 1.144 55.982 54.840 -0.004 0.000 0.745 144 L CB -0.620 41.457 42.059 0.030 0.000 0.894 144 L HN 0.223 nan 8.230 nan 0.000 0.432 145 S N 0.006 115.692 115.700 -0.024 0.000 2.365 145 S HA -0.299 4.166 4.470 -0.007 0.000 0.225 145 S C 2.204 176.820 174.600 0.026 0.000 1.039 145 S CA 2.004 60.222 58.200 0.030 0.000 1.033 145 S CB -0.198 62.992 63.200 -0.017 0.000 0.887 145 S HN 0.381 nan 8.310 nan 0.000 0.447 146 R N 0.502 121.002 120.500 0.000 0.000 2.066 146 R HA 0.049 4.385 4.340 -0.007 0.000 0.232 146 R C 2.448 178.757 176.300 0.016 0.000 1.131 146 R CA 1.411 57.515 56.100 0.006 0.000 0.955 146 R CB -0.851 29.446 30.300 -0.005 0.000 0.851 146 R HN 0.432 nan 8.270 nan 0.000 0.432 147 A N 0.950 123.780 122.820 0.016 0.000 1.908 147 A HA -0.152 4.163 4.320 -0.007 0.000 0.218 147 A C 2.429 180.034 177.584 0.035 0.000 1.181 147 A CA 1.880 53.931 52.037 0.024 0.000 0.627 147 A CB -1.020 17.994 19.000 0.024 0.000 0.818 147 A HN 0.584 nan 8.150 nan 0.000 0.445 148 A N -0.628 122.221 122.820 0.048 0.000 1.883 148 A HA -0.246 4.070 4.320 -0.007 0.000 0.217 148 A C 2.125 179.737 177.584 0.047 0.000 1.186 148 A CA 1.736 53.807 52.037 0.056 0.000 0.624 148 A CB -0.645 18.403 19.000 0.081 0.000 0.822 148 A HN 0.682 nan 8.150 nan 0.000 0.444 149 Q N -0.535 119.290 119.800 0.041 0.000 2.167 149 Q HA -0.036 4.300 4.340 -0.007 0.000 0.202 149 Q C 2.085 178.103 176.000 0.030 0.000 0.970 149 Q CA 1.101 56.925 55.803 0.035 0.000 0.855 149 Q CB -0.298 28.457 28.738 0.029 0.000 0.911 149 Q HN 0.669 nan 8.270 nan 0.000 0.438 150 L N -0.207 121.033 121.223 0.028 0.000 2.027 150 L HA -0.096 4.239 4.340 -0.007 0.000 0.206 150 L C 2.235 179.123 176.870 0.030 0.000 1.074 150 L CA 1.224 56.079 54.840 0.025 0.000 0.745 150 L CB -0.627 41.445 42.059 0.021 0.000 0.898 150 L HN 0.315 nan 8.230 nan 0.000 0.433 151 G N -1.854 106.967 108.800 0.035 0.000 2.848 151 G HA2 -0.094 3.861 3.960 -0.007 0.000 0.208 151 G HA3 -0.094 3.861 3.960 -0.007 0.000 0.208 151 G C 0.719 175.647 174.900 0.046 0.000 1.152 151 G CA -0.122 45.003 45.100 0.041 0.000 0.789 151 G HN 0.513 nan 8.290 nan 0.000 0.531 152 Q N -1.793 118.032 119.800 0.042 0.000 2.494 152 Q HA -0.199 4.136 4.340 -0.007 0.000 0.272 152 Q C 0.558 176.591 176.000 0.055 0.000 1.145 152 Q CA 0.097 55.926 55.803 0.043 0.000 0.943 152 Q CB -1.655 27.107 28.738 0.041 0.000 1.338 152 Q HN 0.681 nan 8.270 nan 0.000 0.492 153 A N -0.180 122.673 122.820 0.056 0.000 2.468 153 A HA 0.789 5.105 4.320 -0.007 0.000 0.270 153 A C -0.564 177.053 177.584 0.055 0.000 1.217 153 A CA -0.565 51.510 52.037 0.064 0.000 0.908 153 A CB 1.305 20.339 19.000 0.056 0.000 1.423 153 A HN 0.098 nan 8.150 nan 0.000 0.459 154 Q N 0.392 120.220 119.800 0.047 0.000 2.333 154 Q HA 0.515 4.851 4.340 -0.007 0.000 0.267 154 Q C -1.005 174.998 176.000 0.006 0.000 1.012 154 Q CA -0.236 55.583 55.803 0.028 0.000 0.824 154 Q CB 1.820 30.572 28.738 0.023 0.000 1.290 154 Q HN 0.638 nan 8.270 nan 0.000 0.449 155 S N 2.630 118.339 115.700 0.014 0.000 2.437 155 S HA 0.650 5.115 4.470 -0.007 0.000 0.305 155 S C -1.173 173.305 174.600 -0.203 0.000 1.109 155 S CA -0.568 57.638 58.200 0.009 0.000 1.099 155 S CB 0.302 63.643 63.200 0.234 0.000 1.004 155 S HN 0.444 nan 8.310 nan 0.000 0.475 156 L N 5.417 126.496 121.223 -0.239 0.000 2.376 156 L HA 0.667 5.002 4.340 -0.007 0.000 0.275 156 L C -0.942 175.698 176.870 -0.382 0.000 0.987 156 L CA -0.293 54.322 54.840 -0.375 0.000 0.828 156 L CB 1.748 43.645 42.059 -0.270 0.000 1.249 156 L HN 0.698 nan 8.230 nan 0.000 0.409 157 N N 4.765 123.192 118.700 -0.454 0.000 2.392 157 N HA 0.557 5.293 4.740 -0.007 0.000 0.283 157 N C -1.385 173.927 175.510 -0.330 0.000 1.003 157 N CA -0.288 52.581 53.050 -0.302 0.000 0.892 157 N CB 1.239 39.706 38.487 -0.034 0.000 1.193 157 N HN 0.608 nan 8.380 nan 0.000 0.487 158 I N 3.197 123.493 120.570 -0.457 0.000 2.330 158 I HA 0.342 4.507 4.170 -0.007 0.000 0.289 158 I C 0.114 176.155 176.117 -0.126 0.000 1.001 158 I CA -0.692 60.373 61.300 -0.392 0.000 1.193 158 I CB 1.212 38.738 38.000 -0.791 0.000 1.345 158 I HN 0.314 nan 8.210 nan 0.000 0.461 159 R N 6.871 127.350 120.500 -0.034 0.000 2.369 159 R HA 0.469 4.805 4.340 -0.007 0.000 0.310 159 R C -0.663 175.681 176.300 0.073 0.000 1.141 159 R CA -0.509 55.619 56.100 0.045 0.000 1.116 159 R CB 0.598 30.915 30.300 0.030 0.000 1.135 159 R HN 0.538 nan 8.270 nan 0.000 0.529 160 L N 1.718 123.023 121.223 0.136 0.000 2.436 160 L HA 0.339 4.675 4.340 -0.007 0.000 0.265 160 L C 1.163 178.075 176.870 0.070 0.000 1.168 160 L CA 0.565 55.474 54.840 0.116 0.000 0.815 160 L CB 0.743 42.889 42.059 0.144 0.000 1.109 160 L HN 0.839 nan 8.230 nan 0.000 0.462 161 G N 0.000 108.830 108.800 0.051 0.000 5.446 161 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 161 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 161 G CA 0.000 45.121 45.100 0.035 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925