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 3fxt_1_H DATA FIRST_RESID 44 DATA SEQUENCE MDLQGELDRF GGISVRLARL DALDRLDAAA FQKGLQAAVQ QWRSEGRTAV DATA SEQUENCE WLHIPILQSR FIAPAASLGF CFHHAESDSS TLTLWLR 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 44 M HA 0.000 nan 4.480 nan 0.000 0.227 44 M C 0.000 176.227 176.300 -0.121 0.000 1.140 44 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 44 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 45 D N 2.428 122.778 120.400 -0.083 0.000 2.249 45 D HA 0.517 5.157 4.640 0.000 0.000 0.246 45 D C 0.317 176.587 176.300 -0.050 0.000 1.114 45 D CA -0.385 53.576 54.000 -0.065 0.000 0.854 45 D CB 1.419 42.205 40.800 -0.024 0.000 1.132 45 D HN 0.750 nan 8.370 nan 0.000 0.461 46 L N 2.846 124.044 121.223 -0.041 0.000 2.607 46 L HA 0.129 4.469 4.340 0.000 0.000 0.228 46 L C 0.610 177.546 176.870 0.110 0.000 1.123 46 L CA 0.009 54.852 54.840 0.005 0.000 0.890 46 L CB -0.347 41.694 42.059 -0.031 0.000 1.103 46 L HN 0.610 nan 8.230 nan 0.000 0.468 47 Q N 0.019 119.891 119.800 0.120 0.000 2.468 47 Q HA -0.166 4.174 4.340 0.000 0.000 0.289 47 Q C 0.645 176.731 176.000 0.144 0.000 1.299 47 Q CA 0.369 56.242 55.803 0.117 0.000 0.838 47 Q CB -1.907 26.876 28.738 0.076 0.000 1.195 47 Q HN 0.575 nan 8.270 nan 0.000 0.456 48 G N 1.144 110.082 108.800 0.229 0.000 2.354 48 G HA2 0.222 4.182 3.960 0.000 0.000 0.266 48 G HA3 0.222 4.182 3.960 0.000 0.000 0.266 48 G C -0.197 174.717 174.900 0.022 0.000 1.242 48 G CA -0.245 44.937 45.100 0.136 0.000 0.923 48 G HN 0.313 nan 8.290 nan 0.000 0.476 49 E N 1.286 121.495 120.200 0.015 0.000 2.366 49 E HA 0.327 4.677 4.350 0.000 0.000 0.266 49 E C -0.656 175.919 176.600 -0.042 0.000 1.051 49 E CA -0.749 55.649 56.400 -0.004 0.000 0.884 49 E CB 0.910 30.617 29.700 0.012 0.000 1.006 49 E HN 0.321 nan 8.360 nan 0.000 0.417 50 L N 4.743 125.936 121.223 -0.050 0.000 2.287 50 L HA 0.294 4.634 4.340 0.000 0.000 0.287 50 L C -0.958 175.882 176.870 -0.050 0.000 1.022 50 L CA -0.468 54.331 54.840 -0.069 0.000 0.814 50 L CB 0.993 43.002 42.059 -0.083 0.000 1.217 50 L HN 0.560 nan 8.230 nan 0.000 0.420 51 D N 2.843 123.231 120.400 -0.021 0.000 2.433 51 D HA 0.128 4.768 4.640 0.000 0.000 0.255 51 D C 0.675 176.860 176.300 -0.192 0.000 1.226 51 D CA -0.415 53.552 54.000 -0.056 0.000 1.015 51 D CB 0.534 41.389 40.800 0.092 0.000 1.091 51 D HN 0.502 nan 8.370 nan 0.000 0.527 52 R N -1.098 119.115 120.500 -0.478 0.000 2.339 52 R HA 0.035 4.375 4.340 0.000 0.000 0.199 52 R C 0.221 176.124 176.300 -0.662 0.000 1.018 52 R CA 0.512 56.224 56.100 -0.648 0.000 1.036 52 R CB -0.193 29.599 30.300 -0.847 0.000 0.899 52 R HN 0.434 nan 8.270 nan 0.000 0.473 53 F N -2.282 117.683 119.950 0.026 0.000 2.706 53 F HA 0.392 4.919 4.527 -0.000 0.000 0.313 53 F C 1.469 177.279 175.800 0.016 0.000 1.096 53 F CA 0.203 58.223 58.000 0.033 0.000 1.219 53 F CB 1.213 40.252 39.000 0.066 0.000 1.051 53 F HN 0.088 nan 8.300 nan 0.000 0.568 54 G N 0.043 108.900 108.800 0.094 0.000 2.284 54 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 54 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 54 G C 0.890 175.777 174.900 -0.022 0.000 1.009 54 G CA -0.363 44.748 45.100 0.019 0.000 0.625 54 G HN 0.710 nan 8.290 nan 0.000 0.501 55 G N 0.093 108.927 108.800 0.057 0.000 2.636 55 G HA2 0.492 4.452 3.960 0.000 0.000 0.246 55 G HA3 0.492 4.452 3.960 0.000 0.000 0.246 55 G C -0.183 174.695 174.900 -0.037 0.000 1.216 55 G CA -0.008 45.094 45.100 0.003 0.000 0.854 55 G HN 0.487 nan 8.290 nan 0.000 0.572 56 I N 0.417 120.910 120.570 -0.129 0.000 2.418 56 I HA 0.270 4.440 4.170 0.000 0.000 0.287 56 I C -0.174 175.971 176.117 0.047 0.000 1.008 56 I CA -0.576 60.600 61.300 -0.207 0.000 1.104 56 I CB 1.453 39.020 38.000 -0.722 0.000 1.264 56 I HN 0.206 nan 8.210 nan 0.000 0.438 57 S N 5.443 121.230 115.700 0.144 0.000 2.448 57 S HA 0.483 4.953 4.470 0.000 0.000 0.320 57 S C -0.094 174.630 174.600 0.208 0.000 1.071 57 S CA -0.485 57.887 58.200 0.287 0.000 1.113 57 S CB 1.317 64.672 63.200 0.259 0.000 0.972 57 S HN 0.296 nan 8.310 nan 0.000 0.465 58 V N 5.623 125.697 119.914 0.266 0.000 2.348 58 V HA 0.380 4.500 4.120 0.000 0.000 0.270 58 V C 0.316 176.555 176.094 0.242 0.000 1.037 58 V CA -0.581 61.858 62.300 0.231 0.000 0.872 58 V CB 0.587 32.563 31.823 0.255 0.000 1.002 58 V HN 0.685 nan 8.190 nan 0.000 0.464 59 R N 4.745 125.345 120.500 0.166 0.000 2.255 59 R HA 0.399 4.739 4.340 0.000 0.000 0.326 59 R C 0.408 176.771 176.300 0.105 0.000 0.986 59 R CA -0.733 55.448 56.100 0.135 0.000 0.847 59 R CB 1.359 31.685 30.300 0.042 0.000 1.111 59 R HN 0.530 nan 8.270 nan 0.000 0.452 60 L N 2.313 123.596 121.223 0.100 0.000 2.313 60 L HA -0.047 4.293 4.340 0.000 0.000 0.214 60 L C 2.189 179.099 176.870 0.066 0.000 1.119 60 L CA 1.361 56.234 54.840 0.055 0.000 0.809 60 L CB -0.936 41.139 42.059 0.025 0.000 0.933 60 L HN 0.773 nan 8.230 nan 0.000 0.449 61 A N -0.359 122.502 122.820 0.068 0.000 2.019 61 A HA -0.213 4.107 4.320 0.000 0.000 0.219 61 A C 2.522 180.132 177.584 0.043 0.000 1.164 61 A CA 1.407 53.476 52.037 0.054 0.000 0.644 61 A CB -0.361 18.665 19.000 0.043 0.000 0.805 61 A HN 0.310 nan 8.150 nan 0.000 0.449 62 R N -1.412 119.114 120.500 0.042 0.000 2.105 62 R HA 0.102 4.442 4.340 0.000 0.000 0.214 62 R C 1.952 178.278 176.300 0.043 0.000 1.091 62 R CA 0.871 56.993 56.100 0.036 0.000 1.007 62 R CB -0.260 30.058 30.300 0.030 0.000 0.912 62 R HN 0.437 nan 8.270 nan 0.000 0.450 63 L N 0.909 122.163 121.223 0.052 0.000 2.275 63 L HA -0.063 4.277 4.340 0.000 0.000 0.215 63 L C -0.128 176.771 176.870 0.049 0.000 1.119 63 L CA 1.796 56.669 54.840 0.054 0.000 0.790 63 L CB 0.107 42.208 42.059 0.071 0.000 0.919 63 L HN 0.067 nan 8.230 nan 0.000 0.443 64 D N -1.624 118.809 120.400 0.053 0.000 3.060 64 D HA 0.294 4.934 4.640 0.000 0.000 0.326 64 D C 1.128 177.468 176.300 0.067 0.000 1.253 64 D CA 0.545 54.586 54.000 0.068 0.000 0.737 64 D CB 0.547 41.405 40.800 0.097 0.000 1.260 64 D HN 0.142 nan 8.370 nan 0.000 0.542 65 A N 0.368 123.218 122.820 0.050 0.000 2.076 65 A HA -0.055 4.265 4.320 0.000 0.000 0.220 65 A C 1.797 179.405 177.584 0.041 0.000 1.160 65 A CA 0.924 52.986 52.037 0.042 0.000 0.653 65 A CB -0.197 18.823 19.000 0.032 0.000 0.801 65 A HN 0.538 nan 8.150 nan 0.000 0.455 66 L N -1.783 119.467 121.223 0.044 0.000 2.554 66 L HA 0.095 4.435 4.340 0.000 0.000 0.225 66 L C 0.344 177.241 176.870 0.045 0.000 1.104 66 L CA 0.360 55.223 54.840 0.039 0.000 0.866 66 L CB -0.045 42.035 42.059 0.035 0.000 1.047 66 L HN 0.356 nan 8.230 nan 0.000 0.468 67 D N 1.326 121.765 120.400 0.066 0.000 2.778 67 D HA -0.181 4.459 4.640 0.000 0.000 0.246 67 D C 0.740 177.080 176.300 0.068 0.000 1.107 67 D CA 0.526 54.571 54.000 0.075 0.000 0.732 67 D CB -0.494 40.330 40.800 0.041 0.000 1.055 67 D HN 0.332 nan 8.370 nan 0.000 0.429 68 R N -0.483 120.072 120.500 0.092 0.000 2.531 68 R HA 0.208 4.548 4.340 0.000 0.000 0.316 68 R C 0.411 176.779 176.300 0.113 0.000 0.955 68 R CA -0.650 55.498 56.100 0.079 0.000 1.120 68 R CB 0.674 31.009 30.300 0.059 0.000 1.361 68 R HN 0.131 nan 8.270 nan 0.000 0.534 69 L N 2.213 123.548 121.223 0.188 0.000 2.367 69 L HA 0.182 4.522 4.340 0.000 0.000 0.275 69 L C -0.173 176.886 176.870 0.314 0.000 1.129 69 L CA -0.091 54.894 54.840 0.242 0.000 0.839 69 L CB 0.835 43.044 42.059 0.250 0.000 1.133 69 L HN -0.042 nan 8.230 nan 0.000 0.453 70 D N 3.127 123.666 120.400 0.231 0.000 2.339 70 D HA 0.373 5.013 4.640 0.000 0.000 0.245 70 D C 0.901 177.404 176.300 0.337 0.000 1.115 70 D CA 0.589 54.708 54.000 0.198 0.000 0.917 70 D CB 1.623 42.496 40.800 0.122 0.000 1.192 70 D HN 0.729 nan 8.370 nan 0.000 0.428 71 A N 3.105 126.066 122.820 0.235 0.000 1.872 71 A HA 0.048 4.368 4.320 0.000 0.000 0.214 71 A C 2.101 179.850 177.584 0.276 0.000 1.187 71 A CA 1.642 53.856 52.037 0.295 0.000 0.614 71 A CB -1.138 17.906 19.000 0.074 0.000 0.826 71 A HN 0.663 nan 8.150 nan 0.000 0.442 72 A N -0.174 122.742 122.820 0.159 0.000 1.972 72 A HA 0.187 4.507 4.320 0.000 0.000 0.219 72 A C 2.449 180.099 177.584 0.109 0.000 1.169 72 A CA 1.982 54.088 52.037 0.114 0.000 0.635 72 A CB -0.891 18.151 19.000 0.069 0.000 0.810 72 A HN 0.983 nan 8.150 nan 0.000 0.446 73 A N -1.064 121.831 122.820 0.126 0.000 1.873 73 A HA -0.046 4.274 4.320 0.000 0.000 0.215 73 A C 2.045 179.678 177.584 0.083 0.000 1.186 73 A CA 1.527 53.617 52.037 0.088 0.000 0.616 73 A CB -0.772 18.284 19.000 0.094 0.000 0.823 73 A HN 0.647 nan 8.150 nan 0.000 0.442 74 F N 0.626 120.585 119.950 0.015 0.000 2.126 74 F HA -0.252 4.275 4.527 0.000 0.000 0.299 74 F C 2.533 178.295 175.800 -0.062 0.000 1.096 74 F CA 2.352 60.305 58.000 -0.078 0.000 1.255 74 F CB -0.247 38.649 39.000 -0.172 0.000 0.997 74 F HN 0.417 nan 8.300 nan 0.000 0.479 75 Q N 0.466 120.357 119.800 0.152 0.000 2.084 75 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 75 Q C 2.395 178.356 176.000 -0.065 0.000 0.978 75 Q CA 1.898 57.733 55.803 0.053 0.000 0.844 75 Q CB -0.277 28.521 28.738 0.100 0.000 0.898 75 Q HN 0.451 nan 8.270 nan 0.000 0.426 76 K N -0.758 119.610 120.400 -0.055 0.000 2.026 76 K HA -0.110 4.210 4.320 0.000 0.000 0.208 76 K C 1.899 178.412 176.600 -0.145 0.000 1.048 76 K CA 1.339 57.580 56.287 -0.076 0.000 0.929 76 K CB -0.368 32.104 32.500 -0.047 0.000 0.713 76 K HN 0.368 nan 8.250 nan 0.000 0.439 77 G N 0.759 109.435 108.800 -0.206 0.000 2.559 77 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 77 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 77 G C 1.254 175.926 174.900 -0.379 0.000 1.126 77 G CA 0.247 45.179 45.100 -0.280 0.000 0.778 77 G HN 0.233 nan 8.290 nan 0.000 0.543 78 L N -0.503 120.476 121.223 -0.408 0.000 2.221 78 L HA 0.252 4.592 4.340 0.000 0.000 0.202 78 L C 2.607 179.362 176.870 -0.190 0.000 1.074 78 L CA 1.224 55.846 54.840 -0.363 0.000 0.795 78 L CB -0.178 41.636 42.059 -0.408 0.000 0.960 78 L HN 0.248 nan 8.230 nan 0.000 0.458 79 Q N -0.729 118.988 119.800 -0.139 0.000 2.364 79 Q HA -0.156 4.184 4.340 0.000 0.000 0.209 79 Q C 1.841 177.768 176.000 -0.121 0.000 0.977 79 Q CA 1.201 56.953 55.803 -0.085 0.000 0.885 79 Q CB 0.080 28.785 28.738 -0.055 0.000 0.941 79 Q HN 0.656 nan 8.270 nan 0.000 0.464 80 A N 0.121 122.835 122.820 -0.177 0.000 1.887 80 A HA 0.133 4.453 4.320 0.000 0.000 0.212 80 A C 2.135 179.534 177.584 -0.307 0.000 1.198 80 A CA 0.952 52.865 52.037 -0.206 0.000 0.628 80 A CB -0.563 18.316 19.000 -0.201 0.000 0.847 80 A HN 0.429 nan 8.150 nan 0.000 0.449 81 A N -0.666 121.900 122.820 -0.423 0.000 2.121 81 A HA 0.139 4.459 4.320 0.000 0.000 0.218 81 A C 2.150 179.376 177.584 -0.597 0.000 1.154 81 A CA 1.417 52.992 52.037 -0.770 0.000 0.679 81 A CB -0.676 17.750 19.000 -0.956 0.000 0.795 81 A HN 0.592 nan 8.150 nan 0.000 0.458 82 V N -0.336 119.437 119.914 -0.235 0.000 2.346 82 V HA -0.226 3.894 4.120 0.000 0.000 0.244 82 V C 2.247 178.306 176.094 -0.057 0.000 1.037 82 V CA 2.425 64.700 62.300 -0.041 0.000 1.029 82 V CB -0.420 31.419 31.823 0.026 0.000 0.663 82 V HN 0.709 nan 8.190 nan 0.000 0.454 83 Q N -0.832 118.907 119.800 -0.102 0.000 2.378 83 Q HA -0.172 4.168 4.340 0.000 0.000 0.205 83 Q C 2.033 177.972 176.000 -0.102 0.000 0.954 83 Q CA 1.221 56.975 55.803 -0.081 0.000 0.901 83 Q CB 0.043 28.736 28.738 -0.075 0.000 0.981 83 Q HN 0.742 nan 8.270 nan 0.000 0.483 84 Q N 0.087 119.769 119.800 -0.197 0.000 1.990 84 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 84 Q C 1.192 177.148 176.000 -0.073 0.000 0.980 84 Q CA 1.565 57.228 55.803 -0.232 0.000 0.832 84 Q CB -0.083 28.348 28.738 -0.511 0.000 0.897 84 Q HN 0.412 nan 8.270 nan 0.000 0.427 85 W N 0.644 121.916 121.300 -0.047 0.000 2.678 85 W HA 0.116 4.776 4.660 -0.000 0.000 0.256 85 W C 1.947 178.420 176.519 -0.077 0.000 1.280 85 W CA 0.228 57.540 57.345 -0.056 0.000 1.345 85 W CB -0.309 29.121 29.460 -0.050 0.000 1.118 85 W HN 0.265 nan 8.180 nan 0.000 0.629 86 R N 0.297 120.860 120.500 0.105 0.000 2.070 86 R HA -0.100 4.240 4.340 0.000 0.000 0.232 86 R C 2.064 178.366 176.300 0.004 0.000 1.138 86 R CA 1.704 57.812 56.100 0.014 0.000 0.936 86 R CB -1.083 29.206 30.300 -0.018 0.000 0.839 86 R HN 0.033 nan 8.270 nan 0.000 0.429 87 S N 0.792 116.497 115.700 0.009 0.000 2.428 87 S HA -0.097 4.373 4.470 0.000 0.000 0.230 87 S C 1.703 176.316 174.600 0.023 0.000 1.014 87 S CA 0.712 58.913 58.200 0.002 0.000 0.957 87 S CB -0.017 63.178 63.200 -0.008 0.000 0.784 87 S HN 0.380 nan 8.310 nan 0.000 0.499 88 E N 0.835 121.075 120.200 0.067 0.000 2.418 88 E HA 0.081 4.431 4.350 0.000 0.000 0.197 88 E C 0.636 177.265 176.600 0.049 0.000 1.026 88 E CA 0.248 56.703 56.400 0.092 0.000 0.862 88 E CB -0.139 29.694 29.700 0.222 0.000 0.799 88 E HN 0.476 nan 8.360 nan 0.000 0.518 89 G N 1.836 110.649 108.800 0.021 0.000 2.531 89 G HA2 -0.233 3.727 3.960 0.000 0.000 0.283 89 G HA3 -0.233 3.727 3.960 0.000 0.000 0.283 89 G C -0.458 174.409 174.900 -0.055 0.000 1.068 89 G CA 0.155 45.237 45.100 -0.030 0.000 1.273 89 G HN 0.024 nan 8.290 nan 0.000 0.532 90 R N 0.135 120.585 120.500 -0.084 0.000 2.892 90 R HA 0.690 5.030 4.340 0.000 0.000 0.265 90 R C 1.389 177.577 176.300 -0.185 0.000 1.025 90 R CA -0.086 55.935 56.100 -0.131 0.000 0.982 90 R CB 0.633 30.826 30.300 -0.178 0.000 1.185 90 R HN 0.223 nan 8.270 nan 0.000 0.484 91 T N 0.632 115.082 114.554 -0.174 0.000 2.590 91 T HA 0.064 4.414 4.350 0.000 0.000 0.257 91 T C 0.720 175.235 174.700 -0.308 0.000 1.080 91 T CA 1.495 63.479 62.100 -0.193 0.000 1.180 91 T CB -0.010 68.815 68.868 -0.071 0.000 0.865 91 T HN 0.716 nan 8.240 nan 0.000 0.403 92 A N -0.114 122.527 122.820 -0.299 0.000 2.568 92 A HA 0.667 4.987 4.320 0.000 0.000 0.291 92 A C -1.799 175.546 177.584 -0.398 0.000 1.159 92 A CA -0.742 51.060 52.037 -0.390 0.000 0.679 92 A CB 1.229 19.947 19.000 -0.470 0.000 1.285 92 A HN 0.160 nan 8.150 nan 0.000 0.428 93 V N 0.029 119.713 119.914 -0.384 0.000 2.378 93 V HA 0.416 4.536 4.120 0.000 0.000 0.288 93 V C -1.013 175.002 176.094 -0.131 0.000 1.016 93 V CA -0.332 61.876 62.300 -0.153 0.000 0.840 93 V CB 0.618 32.542 31.823 0.168 0.000 0.994 93 V HN 0.773 nan 8.190 nan 0.000 0.431 94 W N 4.617 125.996 121.300 0.133 0.000 2.381 94 W HA 0.722 5.382 4.660 0.000 0.000 0.329 94 W C -0.541 176.084 176.519 0.176 0.000 1.157 94 W CA -0.685 56.734 57.345 0.123 0.000 1.240 94 W CB 1.156 30.676 29.460 0.100 0.000 1.199 94 W HN 0.305 nan 8.180 nan 0.000 0.579 95 L N 3.073 124.511 121.223 0.357 0.000 2.457 95 L HA 0.252 4.592 4.340 0.000 0.000 0.266 95 L C -1.123 175.793 176.870 0.077 0.000 0.979 95 L CA -1.033 53.939 54.840 0.219 0.000 0.857 95 L CB 0.698 42.828 42.059 0.119 0.000 1.213 95 L HN 0.379 nan 8.230 nan 0.000 0.418 96 H N 4.707 123.865 119.070 0.148 0.000 2.690 96 H HA 0.569 5.125 4.556 -0.000 0.000 0.289 96 H C -0.465 174.905 175.328 0.069 0.000 1.089 96 H CA 0.031 56.136 56.048 0.096 0.000 1.299 96 H CB 0.726 30.534 29.762 0.076 0.000 1.405 96 H HN 0.373 nan 8.280 nan 0.000 0.463 97 I N 5.960 126.606 120.570 0.126 0.000 2.390 97 I HA 0.265 4.435 4.170 0.000 0.000 0.283 97 I C -2.339 173.830 176.117 0.088 0.000 1.016 97 I CA -2.305 59.053 61.300 0.097 0.000 1.151 97 I CB 1.688 39.729 38.000 0.067 0.000 1.293 97 I HN 0.348 nan 8.210 nan 0.000 0.458 98 P HA 0.081 nan 4.420 nan 0.000 0.269 98 P C 1.035 178.359 177.300 0.040 0.000 1.217 98 P CA 0.045 63.181 63.100 0.061 0.000 0.783 98 P CB 1.246 32.980 31.700 0.056 0.000 0.898 99 I N 1.628 122.215 120.570 0.029 0.000 2.226 99 I HA -0.215 3.955 4.170 0.000 0.000 0.245 99 I C 1.661 177.774 176.117 -0.008 0.000 1.100 99 I CA 1.414 62.724 61.300 0.015 0.000 1.374 99 I CB -0.100 37.907 38.000 0.012 0.000 1.057 99 I HN 0.283 nan 8.210 nan 0.000 0.413 100 L N 0.039 121.256 121.223 -0.010 0.000 2.353 100 L HA -0.187 4.153 4.340 0.000 0.000 0.220 100 L C 1.644 178.473 176.870 -0.068 0.000 1.133 100 L CA 0.930 55.751 54.840 -0.031 0.000 0.798 100 L CB -0.408 41.640 42.059 -0.018 0.000 0.922 100 L HN 0.382 nan 8.230 nan 0.000 0.445 101 Q N -1.346 118.419 119.800 -0.059 0.000 2.201 101 Q HA 0.104 4.444 4.340 0.000 0.000 0.217 101 Q C 1.568 177.443 176.000 -0.208 0.000 0.860 101 Q CA -0.196 55.529 55.803 -0.130 0.000 0.984 101 Q CB 0.605 29.372 28.738 0.049 0.000 1.095 101 Q HN 0.278 nan 8.270 nan 0.000 0.477 102 S N 1.235 116.851 115.700 -0.140 0.000 2.547 102 S HA -0.138 4.332 4.470 0.000 0.000 0.235 102 S C 1.738 176.230 174.600 -0.181 0.000 0.980 102 S CA 0.604 58.746 58.200 -0.096 0.000 0.941 102 S CB -0.153 63.035 63.200 -0.021 0.000 0.763 102 S HN 0.503 nan 8.310 nan 0.000 0.532 103 R N 0.488 120.773 120.500 -0.358 0.000 2.200 103 R HA -0.091 4.249 4.340 0.000 0.000 0.234 103 R C 0.958 177.039 176.300 -0.364 0.000 1.127 103 R CA 1.409 57.276 56.100 -0.388 0.000 0.989 103 R CB -0.777 29.217 30.300 -0.509 0.000 0.869 103 R HN 0.345 nan 8.270 nan 0.000 0.459 104 F N 1.195 121.021 119.950 -0.207 0.000 2.558 104 F HA 0.189 4.716 4.527 0.000 0.000 0.298 104 F C 1.984 177.653 175.800 -0.220 0.000 1.119 104 F CA -0.343 57.460 58.000 -0.329 0.000 1.451 104 F CB -0.254 38.298 39.000 -0.746 0.000 1.091 104 F HN -0.093 nan 8.300 nan 0.000 0.563 105 I N 0.067 120.622 120.570 -0.025 0.000 2.113 105 I HA -0.312 3.858 4.170 0.000 0.000 0.238 105 I C 2.695 178.783 176.117 -0.049 0.000 1.070 105 I CA 1.383 62.643 61.300 -0.067 0.000 1.332 105 I CB -0.819 37.153 38.000 -0.047 0.000 1.044 105 I HN 0.101 nan 8.210 nan 0.000 0.402 106 A N 1.081 123.896 122.820 -0.009 0.000 1.883 106 A HA -0.129 4.191 4.320 0.000 0.000 0.217 106 A C 0.102 177.708 177.584 0.036 0.000 1.186 106 A CA 1.821 53.868 52.037 0.016 0.000 0.624 106 A CB -1.997 17.017 19.000 0.023 0.000 0.822 106 A HN 0.281 nan 8.150 nan 0.000 0.444 107 P HA -0.139 nan 4.420 nan 0.000 0.215 107 P C 1.746 179.095 177.300 0.082 0.000 1.153 107 P CA 2.008 65.163 63.100 0.093 0.000 0.853 107 P CB -0.169 31.631 31.700 0.167 0.000 0.788 108 A N -0.072 122.774 122.820 0.044 0.000 1.933 108 A HA -0.117 4.203 4.320 0.000 0.000 0.218 108 A C 2.310 179.943 177.584 0.083 0.000 1.175 108 A CA 2.124 54.112 52.037 -0.083 0.000 0.628 108 A CB -1.554 17.221 19.000 -0.375 0.000 0.814 108 A HN 0.211 nan 8.150 nan 0.000 0.444 109 A N 0.187 123.048 122.820 0.068 0.000 2.014 109 A HA 0.006 4.326 4.320 0.000 0.000 0.218 109 A C 2.357 180.008 177.584 0.112 0.000 1.163 109 A CA 1.815 53.917 52.037 0.110 0.000 0.652 109 A CB -0.821 18.196 19.000 0.028 0.000 0.808 109 A HN 1.003 nan 8.150 nan 0.000 0.449 110 S N -0.493 115.261 115.700 0.090 0.000 2.507 110 S HA 0.072 4.542 4.470 0.000 0.000 0.235 110 S C 0.838 175.493 174.600 0.092 0.000 0.988 110 S CA 0.815 59.062 58.200 0.078 0.000 0.944 110 S CB -0.434 62.803 63.200 0.062 0.000 0.762 110 S HN 0.394 nan 8.310 nan 0.000 0.526 111 L N 1.091 122.397 121.223 0.139 0.000 3.141 111 L HA 0.523 4.863 4.340 0.000 0.000 0.263 111 L C 1.389 178.380 176.870 0.201 0.000 1.312 111 L CA -0.002 54.932 54.840 0.157 0.000 1.012 111 L CB 0.072 42.232 42.059 0.168 0.000 1.408 111 L HN 0.449 nan 8.230 nan 0.000 0.559 112 G N -0.705 108.183 108.800 0.146 0.000 2.199 112 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 112 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 112 G C 0.186 175.103 174.900 0.028 0.000 0.982 112 G CA -0.373 44.764 45.100 0.063 0.000 0.632 112 G HN 0.209 nan 8.290 nan 0.000 0.529 113 F N 1.314 121.266 119.950 0.003 0.000 2.444 113 F HA 0.542 5.069 4.527 0.000 0.000 0.331 113 F C 1.479 177.248 175.800 -0.052 0.000 1.167 113 F CA 0.185 58.174 58.000 -0.019 0.000 1.262 113 F CB 0.809 39.790 39.000 -0.030 0.000 1.196 113 F HN 0.610 nan 8.300 nan 0.000 0.583 114 C N 0.713 120.082 119.300 0.116 0.000 3.241 114 C HA 0.681 5.141 4.460 0.000 0.000 0.312 114 C C -0.752 174.273 174.990 0.058 0.000 1.350 114 C CA -1.746 57.301 59.018 0.047 0.000 1.415 114 C CB 0.397 28.195 27.740 0.097 0.000 1.770 114 C HN 0.580 nan 8.230 nan 0.000 0.466 115 F N 1.362 121.404 119.950 0.154 0.000 2.459 115 F HA 0.316 4.843 4.527 0.000 0.000 0.346 115 F C 1.839 177.763 175.800 0.208 0.000 1.128 115 F CA 0.523 58.618 58.000 0.157 0.000 1.268 115 F CB 0.329 39.386 39.000 0.095 0.000 1.161 115 F HN 0.828 nan 8.300 nan 0.000 0.583 116 H N 1.750 121.032 119.070 0.354 0.000 2.368 116 H HA 0.076 4.632 4.556 -0.000 0.000 0.311 116 H C 0.114 175.658 175.328 0.359 0.000 1.042 116 H CA 1.086 57.342 56.048 0.346 0.000 1.377 116 H CB 0.553 30.584 29.762 0.448 0.000 1.473 116 H HN 0.734 nan 8.280 nan 0.000 0.593 117 H N -1.082 118.133 119.070 0.242 0.000 2.950 117 H HA 0.631 5.187 4.556 -0.000 0.000 0.272 117 H C -1.687 173.725 175.328 0.140 0.000 1.495 117 H CA -0.400 55.712 56.048 0.106 0.000 1.183 117 H CB 1.230 31.027 29.762 0.058 0.000 1.867 117 H HN 0.266 nan 8.280 nan 0.000 0.597 118 A N 1.063 123.862 122.820 -0.035 0.000 2.513 118 A HA 0.461 4.781 4.320 0.000 0.000 0.296 118 A C -0.943 176.670 177.584 0.048 0.000 1.052 118 A CA -0.642 51.341 52.037 -0.090 0.000 0.714 118 A CB 1.929 20.894 19.000 -0.059 0.000 1.279 118 A HN 0.626 nan 8.150 nan 0.000 0.397 119 E N 0.380 120.607 120.200 0.045 0.000 2.351 119 E HA 0.407 4.757 4.350 0.000 0.000 0.255 119 E C 1.589 178.210 176.600 0.035 0.000 1.188 119 E CA 0.679 57.124 56.400 0.075 0.000 0.940 119 E CB 0.612 30.366 29.700 0.088 0.000 1.094 119 E HN 0.717 nan 8.360 nan 0.000 0.474 120 S N 0.433 116.152 115.700 0.031 0.000 2.359 120 S HA -0.227 4.243 4.470 0.000 0.000 0.224 120 S C 0.993 175.602 174.600 0.014 0.000 1.035 120 S CA 1.687 59.896 58.200 0.016 0.000 1.018 120 S CB -0.373 62.836 63.200 0.015 0.000 0.876 120 S HN 0.651 nan 8.310 nan 0.000 0.448 121 D N 0.964 121.378 120.400 0.023 0.000 2.463 121 D HA 0.310 4.950 4.640 0.000 0.000 0.224 121 D C 0.182 176.501 176.300 0.031 0.000 1.174 121 D CA -0.011 54.002 54.000 0.023 0.000 0.829 121 D CB -0.066 40.747 40.800 0.022 0.000 0.993 121 D HN 0.488 nan 8.370 nan 0.000 0.497 122 S N -1.530 114.189 115.700 0.032 0.000 2.578 122 S HA 0.642 5.112 4.470 0.000 0.000 0.272 122 S C -0.797 173.811 174.600 0.014 0.000 1.145 122 S CA -0.686 57.538 58.200 0.041 0.000 0.835 122 S CB 1.392 64.631 63.200 0.065 0.000 1.104 122 S HN 0.353 nan 8.310 nan 0.000 0.458 123 S N 0.237 115.953 115.700 0.026 0.000 2.667 123 S HA 0.915 5.385 4.470 0.000 0.000 0.292 123 S C -1.046 173.529 174.600 -0.041 0.000 1.126 123 S CA -0.776 57.426 58.200 0.003 0.000 0.881 123 S CB 1.725 65.036 63.200 0.184 0.000 1.132 123 S HN 0.987 nan 8.310 nan 0.000 0.492 124 T N 1.731 116.245 114.554 -0.067 0.000 2.879 124 T HA 0.555 4.905 4.350 0.000 0.000 0.290 124 T C -0.783 174.014 174.700 0.162 0.000 0.993 124 T CA -0.559 61.500 62.100 -0.069 0.000 0.975 124 T CB 0.735 69.485 68.868 -0.196 0.000 0.981 124 T HN 0.589 nan 8.240 nan 0.000 0.439 125 L N 2.363 123.686 121.223 0.168 0.000 2.322 125 L HA 0.817 5.157 4.340 0.000 0.000 0.269 125 L C 0.069 177.165 176.870 0.377 0.000 1.012 125 L CA -0.933 54.057 54.840 0.251 0.000 0.815 125 L CB 2.091 44.260 42.059 0.184 0.000 1.295 125 L HN 0.609 nan 8.230 nan 0.000 0.438 126 T N 1.739 116.464 114.554 0.285 0.000 2.903 126 T HA 0.605 4.955 4.350 0.000 0.000 0.299 126 T C -1.286 173.196 174.700 -0.363 0.000 1.093 126 T CA -0.506 61.577 62.100 -0.028 0.000 1.002 126 T CB 2.509 71.268 68.868 -0.181 0.000 1.127 126 T HN 0.298 nan 8.240 nan 0.000 0.488 127 L N 1.976 122.792 121.223 -0.679 0.000 2.457 127 L HA 0.573 4.913 4.340 0.000 0.000 0.266 127 L C -1.444 175.220 176.870 -0.343 0.000 0.979 127 L CA -0.577 53.848 54.840 -0.691 0.000 0.857 127 L CB 1.027 42.318 42.059 -1.280 0.000 1.213 127 L HN 0.845 nan 8.230 nan 0.000 0.418 128 W N 5.825 126.925 121.300 -0.333 0.000 2.308 128 W HA 0.311 4.971 4.660 -0.000 0.000 0.324 128 W C -0.108 176.297 176.519 -0.190 0.000 1.387 128 W CA 0.176 57.374 57.345 -0.246 0.000 1.250 128 W CB 0.661 30.018 29.460 -0.171 0.000 1.257 128 W HN 0.662 nan 8.180 nan 0.000 0.554 129 L N 4.709 125.491 121.223 -0.735 0.000 2.488 129 L HA 0.224 4.564 4.340 0.000 0.000 0.186 129 L C 1.970 178.250 176.870 -0.983 0.000 1.124 129 L CA -0.205 54.248 54.840 -0.645 0.000 0.838 129 L CB -0.827 41.002 42.059 -0.382 0.000 1.107 129 L HN 0.301 nan 8.230 nan 0.000 0.494 130 R N 0.000 119.896 120.500 -1.007 0.000 2.786 130 R HA 0.000 4.340 4.340 0.000 0.000 0.208 130 R CA 0.000 55.627 56.100 -0.788 0.000 0.921 130 R CB 0.000 30.046 30.300 -0.423 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535