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 1smx_1_A DATA FIRST_RESID 39 DATA SEQUENCE ANIYKGKITR IEPSLEAAFV DYGAERHGFL PLKEIAREYF PANYSAHGRP DATA SEQUENCE NIKDVLREGQ EVIVQIDKEE RGNKGAALTT FISLAGS 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.541 177.584 -0.072 0.000 1.274 39 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 39 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 40 N N 1.116 119.752 118.700 -0.107 0.000 2.733 40 N HA 0.505 5.245 4.740 0.000 0.000 0.271 40 N C -1.405 173.998 175.510 -0.178 0.000 1.720 40 N CA 0.051 53.055 53.050 -0.076 0.000 0.803 40 N CB 0.288 38.802 38.487 0.045 0.000 1.208 40 N HN 0.792 nan 8.380 nan 0.000 0.498 41 I N 1.016 121.262 120.570 -0.539 0.000 2.775 41 I HA 0.456 4.626 4.170 0.000 0.000 0.295 41 I C -1.828 173.862 176.117 -0.712 0.000 1.287 41 I CA -0.672 60.390 61.300 -0.397 0.000 1.029 41 I CB 1.393 39.286 38.000 -0.179 0.000 1.282 41 I HN 0.083 nan 8.210 nan 0.000 0.426 42 Y N 4.590 124.913 120.300 0.038 0.000 2.571 42 Y HA 0.408 4.958 4.550 0.000 0.000 0.341 42 Y C -0.645 175.286 175.900 0.052 0.000 1.076 42 Y CA -0.952 57.191 58.100 0.072 0.000 1.029 42 Y CB 1.705 40.253 38.460 0.146 0.000 1.308 42 Y HN 0.283 nan 8.280 nan 0.000 0.461 43 K N 1.480 122.007 120.400 0.212 0.000 2.267 43 K HA 0.524 4.844 4.320 0.000 0.000 0.282 43 K C -0.149 176.536 176.600 0.141 0.000 1.078 43 K CA -0.284 56.083 56.287 0.133 0.000 0.903 43 K CB 0.424 32.977 32.500 0.089 0.000 1.111 43 K HN 0.929 nan 8.250 nan 0.000 0.475 44 G N 3.401 112.259 108.800 0.096 0.000 2.343 44 G HA2 0.189 4.149 3.960 0.000 0.000 0.319 44 G HA3 0.189 4.149 3.960 0.000 0.000 0.319 44 G C -1.076 173.822 174.900 -0.003 0.000 1.126 44 G CA -0.515 44.626 45.100 0.068 0.000 0.889 44 G HN 0.512 nan 8.290 nan 0.000 0.457 45 K N 2.924 123.310 120.400 -0.022 0.000 2.211 45 K HA 0.309 4.629 4.320 0.000 0.000 0.275 45 K C 0.190 176.742 176.600 -0.080 0.000 1.024 45 K CA -0.869 55.389 56.287 -0.049 0.000 0.887 45 K CB 0.672 33.143 32.500 -0.048 0.000 1.084 45 K HN 0.194 nan 8.250 nan 0.000 0.463 46 I N 5.010 125.535 120.570 -0.076 0.000 2.587 46 I HA -0.063 4.107 4.170 0.000 0.000 0.284 46 I C 1.558 177.643 176.117 -0.054 0.000 1.134 46 I CA 0.536 61.792 61.300 -0.074 0.000 1.410 46 I CB 0.449 38.400 38.000 -0.082 0.000 1.392 46 I HN 0.856 nan 8.210 nan 0.000 0.545 47 T N 3.678 118.210 114.554 -0.036 0.000 3.018 47 T HA 0.180 4.530 4.350 0.000 0.000 0.246 47 T C 0.824 175.562 174.700 0.062 0.000 1.026 47 T CA -0.195 61.898 62.100 -0.011 0.000 1.081 47 T CB 0.663 69.483 68.868 -0.079 0.000 0.970 47 T HN 0.581 nan 8.240 nan 0.000 0.475 48 R N 0.185 120.764 120.500 0.133 0.000 2.535 48 R HA 0.594 4.934 4.340 0.000 0.000 0.274 48 R C -2.040 174.364 176.300 0.173 0.000 1.090 48 R CA -0.742 55.458 56.100 0.167 0.000 0.930 48 R CB 1.473 31.909 30.300 0.227 0.000 1.223 48 R HN 0.268 nan 8.270 nan 0.000 0.441 49 I N 3.156 123.775 120.570 0.082 0.000 2.392 49 I HA 0.302 4.472 4.170 0.000 0.000 0.295 49 I C -0.139 176.004 176.117 0.044 0.000 0.985 49 I CA -0.666 60.643 61.300 0.014 0.000 1.221 49 I CB 1.872 39.852 38.000 -0.034 0.000 1.366 49 I HN 0.399 nan 8.210 nan 0.000 0.467 50 E N 7.641 127.848 120.200 0.012 0.000 2.346 50 E HA 0.241 4.591 4.350 0.000 0.000 0.239 50 E C -1.992 174.603 176.600 -0.008 0.000 0.943 50 E CA -1.736 54.687 56.400 0.038 0.000 0.751 50 E CB 1.494 31.249 29.700 0.093 0.000 1.241 50 E HN 0.311 nan 8.360 nan 0.000 0.423 51 P HA -0.174 nan 4.420 nan 0.000 0.216 51 P C 1.398 178.693 177.300 -0.008 0.000 1.150 51 P CA 1.217 64.303 63.100 -0.023 0.000 0.837 51 P CB 0.257 31.948 31.700 -0.015 0.000 0.786 52 S N -1.363 114.345 115.700 0.014 0.000 2.515 52 S HA 0.012 4.482 4.470 0.000 0.000 0.231 52 S C 1.571 176.189 174.600 0.030 0.000 0.987 52 S CA 0.557 58.770 58.200 0.022 0.000 0.936 52 S CB -1.204 62.014 63.200 0.030 0.000 0.766 52 S HN 0.105 nan 8.310 nan 0.000 0.528 53 L N 0.650 121.895 121.223 0.036 0.000 2.640 53 L HA 0.335 4.675 4.340 0.000 0.000 0.230 53 L C -0.015 176.866 176.870 0.018 0.000 1.123 53 L CA -0.117 54.760 54.840 0.061 0.000 0.900 53 L CB -0.538 41.601 42.059 0.133 0.000 1.146 53 L HN 0.245 nan 8.230 nan 0.000 0.484 54 E N 0.613 120.795 120.200 -0.030 0.000 2.183 54 E HA -0.196 4.154 4.350 0.000 0.000 0.196 54 E C 0.011 176.516 176.600 -0.159 0.000 1.364 54 E CA 0.308 56.661 56.400 -0.079 0.000 0.700 54 E CB -1.098 28.573 29.700 -0.048 0.000 1.106 54 E HN 0.519 nan 8.360 nan 0.000 0.347 55 A N -0.223 122.457 122.820 -0.232 0.000 2.601 55 A HA 0.872 5.192 4.320 0.000 0.000 0.291 55 A C -1.482 175.822 177.584 -0.467 0.000 1.075 55 A CA -0.092 51.652 52.037 -0.488 0.000 0.671 55 A CB 1.802 20.295 19.000 -0.845 0.000 1.277 55 A HN 0.611 nan 8.150 nan 0.000 0.417 56 A N 0.012 122.468 122.820 -0.606 0.000 2.475 56 A HA 0.825 5.145 4.320 0.000 0.000 0.301 56 A C -1.221 176.088 177.584 -0.458 0.000 1.059 56 A CA -0.484 51.318 52.037 -0.392 0.000 0.710 56 A CB 0.654 19.508 19.000 -0.245 0.000 1.288 56 A HN 0.915 nan 8.150 nan 0.000 0.408 57 F N 0.735 120.656 119.950 -0.049 0.000 2.384 57 F HA 0.533 5.060 4.527 0.000 0.000 0.338 57 F C 0.316 176.089 175.800 -0.044 0.000 1.103 57 F CA 0.024 58.054 58.000 0.049 0.000 1.157 57 F CB 1.756 40.856 39.000 0.167 0.000 1.167 57 F HN 0.239 nan 8.300 nan 0.000 0.529 58 V N 2.050 122.062 119.914 0.164 0.000 2.623 58 V HA 0.195 4.315 4.120 0.000 0.000 0.304 58 V C -0.961 175.102 176.094 -0.051 0.000 1.054 58 V CA -0.979 61.325 62.300 0.007 0.000 0.882 58 V CB 1.844 33.674 31.823 0.012 0.000 1.002 58 V HN 0.582 nan 8.190 nan 0.000 0.424 59 D N 3.661 123.891 120.400 -0.284 0.000 2.365 59 D HA 0.179 4.819 4.640 0.000 0.000 0.237 59 D C 0.177 176.443 176.300 -0.057 0.000 1.190 59 D CA -0.228 53.603 54.000 -0.282 0.000 0.867 59 D CB 0.789 41.370 40.800 -0.365 0.000 1.050 59 D HN 0.650 nan 8.370 nan 0.000 0.491 60 Y N 2.057 122.301 120.300 -0.095 0.000 2.607 60 Y HA 0.492 5.042 4.550 0.000 0.000 0.266 60 Y C 1.289 177.150 175.900 -0.065 0.000 1.178 60 Y CA -0.324 57.722 58.100 -0.089 0.000 1.226 60 Y CB 0.339 38.682 38.460 -0.194 0.000 1.144 60 Y HN 0.370 nan 8.280 nan 0.000 0.528 61 G N -0.110 108.494 108.800 -0.327 0.000 2.218 61 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 61 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 61 G C 0.432 175.148 174.900 -0.306 0.000 0.994 61 G CA -0.288 44.688 45.100 -0.207 0.000 0.637 61 G HN 0.899 nan 8.290 nan 0.000 0.505 62 A N -0.042 122.396 122.820 -0.637 0.000 2.271 62 A HA 0.786 5.106 4.320 0.000 0.000 0.288 62 A C 1.096 178.535 177.584 -0.243 0.000 1.094 62 A CA 0.991 52.766 52.037 -0.436 0.000 0.828 62 A CB 0.658 19.316 19.000 -0.569 0.000 1.091 62 A HN 0.270 nan 8.150 nan 0.000 0.493 63 E N -0.076 120.041 120.200 -0.138 0.000 2.077 63 E HA -0.097 4.253 4.350 0.000 0.000 0.193 63 E C 1.025 177.572 176.600 -0.089 0.000 0.989 63 E CA 1.154 57.502 56.400 -0.088 0.000 0.800 63 E CB 0.041 29.699 29.700 -0.069 0.000 0.746 63 E HN 0.539 nan 8.360 nan 0.000 0.452 64 R N 0.299 120.752 120.500 -0.078 0.000 2.254 64 R HA 0.148 4.488 4.340 0.000 0.000 0.318 64 R C -0.751 175.601 176.300 0.087 0.000 1.031 64 R CA -0.240 55.835 56.100 -0.043 0.000 0.905 64 R CB 0.392 30.693 30.300 0.001 0.000 1.050 64 R HN 0.284 nan 8.270 nan 0.000 0.456 65 H N 1.403 120.495 119.070 0.036 0.000 2.790 65 H HA 0.096 4.652 4.556 0.000 0.000 0.358 65 H C 0.761 176.286 175.328 0.329 0.000 1.103 65 H CA -0.170 55.971 56.048 0.154 0.000 1.426 65 H CB 1.021 30.887 29.762 0.173 0.000 1.424 65 H HN 0.762 nan 8.280 nan 0.000 0.599 66 G N 1.190 110.325 108.800 0.559 0.000 2.547 66 G HA2 0.320 4.280 3.960 0.000 0.000 0.291 66 G HA3 0.320 4.280 3.960 0.000 0.000 0.291 66 G C -1.422 173.680 174.900 0.337 0.000 1.211 66 G CA -0.420 44.919 45.100 0.398 0.000 0.950 66 G HN 0.463 nan 8.290 nan 0.000 0.504 67 F N 0.166 120.122 119.950 0.009 0.000 2.493 67 F HA 0.604 5.131 4.527 0.000 0.000 0.329 67 F C -0.991 174.722 175.800 -0.145 0.000 1.126 67 F CA -1.232 56.680 58.000 -0.147 0.000 0.937 67 F CB 2.128 41.032 39.000 -0.161 0.000 1.146 67 F HN 0.310 nan 8.300 nan 0.000 0.442 68 L N 9.298 130.147 121.223 -0.624 0.000 2.353 68 L HA 0.640 4.981 4.340 0.000 0.000 0.270 68 L C -2.690 173.825 176.870 -0.591 0.000 1.003 68 L CA -2.310 52.259 54.840 -0.451 0.000 0.862 68 L CB 0.862 42.723 42.059 -0.330 0.000 1.221 68 L HN 0.316 nan 8.230 nan 0.000 0.430 69 P HA 0.086 nan 4.420 nan 0.000 0.272 69 P C 0.708 177.896 177.300 -0.187 0.000 1.223 69 P CA -0.449 62.468 63.100 -0.305 0.000 0.784 69 P CB 0.822 32.469 31.700 -0.089 0.000 0.923 70 L N 3.857 124.988 121.223 -0.154 0.000 2.081 70 L HA -0.219 4.121 4.340 0.000 0.000 0.212 70 L C 2.028 178.917 176.870 0.032 0.000 1.080 70 L CA 2.031 56.818 54.840 -0.088 0.000 0.754 70 L CB -1.208 40.800 42.059 -0.085 0.000 0.893 70 L HN 0.387 nan 8.230 nan 0.000 0.433 71 K N -1.482 118.948 120.400 0.051 0.000 2.360 71 K HA -0.120 4.200 4.320 0.000 0.000 0.201 71 K C 0.957 177.696 176.600 0.233 0.000 1.046 71 K CA 1.366 57.728 56.287 0.124 0.000 0.945 71 K CB -0.305 32.246 32.500 0.084 0.000 0.750 71 K HN 0.325 nan 8.250 nan 0.000 0.464 72 E N 0.945 121.245 120.200 0.167 0.000 2.419 72 E HA 0.190 4.540 4.350 0.000 0.000 0.190 72 E C -0.128 176.448 176.600 -0.040 0.000 1.040 72 E CA 0.010 56.545 56.400 0.225 0.000 0.900 72 E CB 0.235 29.995 29.700 0.100 0.000 1.054 72 E HN 0.415 nan 8.360 nan 0.000 0.462 73 I N 1.464 122.034 120.570 0.000 0.000 2.312 73 I HA 0.279 4.449 4.170 0.000 0.000 0.290 73 I C 0.415 176.565 176.117 0.056 0.000 1.008 73 I CA -0.810 60.451 61.300 -0.064 0.000 1.226 73 I CB 1.399 39.398 38.000 -0.001 0.000 1.371 73 I HN -0.134 nan 8.210 nan 0.000 0.468 74 A N 6.725 129.439 122.820 -0.176 0.000 2.386 74 A HA 0.321 4.641 4.320 0.000 0.000 0.248 74 A C 1.298 178.972 177.584 0.150 0.000 1.082 74 A CA -0.352 51.615 52.037 -0.116 0.000 0.789 74 A CB 0.441 19.291 19.000 -0.249 0.000 1.025 74 A HN 0.732 nan 8.150 nan 0.000 0.490 75 R N 0.818 121.290 120.500 -0.046 0.000 2.193 75 R HA -0.120 4.220 4.340 0.000 0.000 0.229 75 R C 1.717 177.985 176.300 -0.054 0.000 1.110 75 R CA 1.391 57.326 56.100 -0.275 0.000 0.988 75 R CB -0.343 29.754 30.300 -0.339 0.000 0.871 75 R HN 0.945 nan 8.270 nan 0.000 0.458 76 E N -0.104 120.041 120.200 -0.093 0.000 2.265 76 E HA -0.205 4.145 4.350 0.000 0.000 0.196 76 E C 1.113 177.587 176.600 -0.211 0.000 0.996 76 E CA 1.194 57.477 56.400 -0.194 0.000 0.832 76 E CB -0.506 28.998 29.700 -0.328 0.000 0.756 76 E HN 0.419 nan 8.360 nan 0.000 0.491 77 Y N 0.064 120.443 120.300 0.132 0.000 2.516 77 Y HA 0.118 4.668 4.550 0.000 0.000 0.291 77 Y C 0.722 176.727 175.900 0.176 0.000 1.131 77 Y CA -0.073 58.100 58.100 0.121 0.000 1.281 77 Y CB -0.130 38.358 38.460 0.048 0.000 1.013 77 Y HN -0.142 nan 8.280 nan 0.000 0.554 78 F N 2.406 122.401 119.950 0.075 0.000 2.443 78 F HA 0.200 4.727 4.527 0.000 0.000 0.353 78 F C -1.054 174.766 175.800 0.033 0.000 1.101 78 F CA -3.332 54.697 58.000 0.048 0.000 1.226 78 F CB 0.394 39.417 39.000 0.038 0.000 1.140 78 F HN -0.095 nan 8.300 nan 0.000 0.557 79 P HA 0.102 nan 4.420 nan 0.000 0.229 79 P C -0.389 176.980 177.300 0.116 0.000 1.160 79 P CA 0.751 63.915 63.100 0.107 0.000 0.777 79 P CB 0.449 32.184 31.700 0.059 0.000 0.814 80 A N -0.420 122.501 122.820 0.168 0.000 2.606 80 A HA 0.534 4.854 4.320 0.000 0.000 0.293 80 A C -1.233 176.463 177.584 0.186 0.000 1.082 80 A CA -0.724 51.400 52.037 0.145 0.000 0.685 80 A CB 0.483 19.563 19.000 0.133 0.000 1.284 80 A HN -0.151 nan 8.150 nan 0.000 0.408 81 N N 0.984 119.758 118.700 0.123 0.000 2.411 81 N HA 0.410 5.150 4.740 0.000 0.000 0.259 81 N C -0.600 174.999 175.510 0.148 0.000 1.103 81 N CA 0.245 53.357 53.050 0.104 0.000 0.954 81 N CB 0.297 38.808 38.487 0.041 0.000 1.085 81 N HN 0.638 nan 8.380 nan 0.000 0.485 82 Y N 1.203 121.540 120.300 0.061 0.000 2.286 82 Y HA 0.289 4.839 4.550 0.000 0.000 0.347 82 Y C 1.156 177.079 175.900 0.039 0.000 1.351 82 Y CA -0.417 57.729 58.100 0.078 0.000 1.640 82 Y CB 0.630 39.175 38.460 0.143 0.000 1.560 82 Y HN 0.388 nan 8.280 nan 0.000 0.574 83 S N 0.275 115.699 115.700 -0.460 0.000 2.585 83 S HA 0.255 4.725 4.470 0.000 0.000 0.273 83 S C 0.856 175.458 174.600 0.003 0.000 1.339 83 S CA -0.019 58.039 58.200 -0.238 0.000 1.028 83 S CB 0.745 63.721 63.200 -0.374 0.000 0.906 83 S HN 0.829 nan 8.310 nan 0.000 0.528 84 A N 3.727 126.519 122.820 -0.046 0.000 2.067 84 A HA 0.057 4.377 4.320 0.000 0.000 0.219 84 A C 0.791 178.215 177.584 -0.267 0.000 1.158 84 A CA 0.957 52.906 52.037 -0.146 0.000 0.661 84 A CB -0.421 18.448 19.000 -0.218 0.000 0.801 84 A HN 0.872 nan 8.150 nan 0.000 0.452 85 H N -1.033 118.069 119.070 0.053 0.000 2.469 85 H HA 0.481 5.037 4.556 0.000 0.000 0.342 85 H C 0.879 176.296 175.328 0.148 0.000 1.115 85 H CA 0.344 56.435 56.048 0.072 0.000 1.204 85 H CB 1.109 30.891 29.762 0.033 0.000 1.492 85 H HN 0.586 nan 8.280 nan 0.000 0.499 86 G N 2.313 111.270 108.800 0.262 0.000 2.782 86 G HA2 -0.221 3.739 3.960 0.000 0.000 0.228 86 G HA3 -0.221 3.739 3.960 0.000 0.000 0.228 86 G C -0.781 174.284 174.900 0.276 0.000 1.372 86 G CA -0.731 44.520 45.100 0.252 0.000 0.862 86 G HN 0.659 nan 8.290 nan 0.000 0.547 87 R N 0.462 121.068 120.500 0.176 0.000 2.750 87 R HA 0.642 4.982 4.340 0.000 0.000 0.281 87 R C -2.209 173.924 176.300 -0.278 0.000 0.972 87 R CA -1.509 54.569 56.100 -0.037 0.000 0.912 87 R CB 2.357 32.648 30.300 -0.015 0.000 1.187 87 R HN 0.585 nan 8.270 nan 0.000 0.464 88 P HA -0.017 nan 4.420 nan 0.000 0.274 88 P C -0.866 176.274 177.300 -0.266 0.000 1.246 88 P CA -0.491 62.197 63.100 -0.686 0.000 0.795 88 P CB 0.535 31.753 31.700 -0.803 0.000 1.006 89 N N 1.123 119.733 118.700 -0.149 0.000 2.454 89 N HA -0.039 4.701 4.740 0.000 0.000 0.260 89 N C 1.208 176.620 175.510 -0.164 0.000 1.218 89 N CA 0.123 53.107 53.050 -0.110 0.000 0.904 89 N CB 0.149 38.605 38.487 -0.053 0.000 1.065 89 N HN 0.433 nan 8.380 nan 0.000 0.462 90 I N 3.383 123.856 120.570 -0.162 0.000 2.567 90 I HA -0.211 3.959 4.170 0.000 0.000 0.257 90 I C 1.764 177.773 176.117 -0.179 0.000 1.184 90 I CA 1.026 62.201 61.300 -0.207 0.000 1.451 90 I CB 0.166 38.050 38.000 -0.193 0.000 1.089 90 I HN 0.420 nan 8.210 nan 0.000 0.441 91 K N 0.592 120.920 120.400 -0.121 0.000 2.283 91 K HA -0.123 4.198 4.320 0.000 0.000 0.202 91 K C 0.878 177.423 176.600 -0.091 0.000 1.048 91 K CA 1.001 57.234 56.287 -0.089 0.000 0.948 91 K CB -0.320 32.149 32.500 -0.052 0.000 0.742 91 K HN 0.435 nan 8.250 nan 0.000 0.458 92 D N 0.021 120.357 120.400 -0.108 0.000 2.325 92 D HA 0.012 4.652 4.640 0.000 0.000 0.225 92 D C 1.269 177.469 176.300 -0.167 0.000 1.096 92 D CA 0.141 54.085 54.000 -0.094 0.000 0.844 92 D CB 0.612 41.382 40.800 -0.051 0.000 0.925 92 D HN -0.100 nan 8.370 nan 0.000 0.513 93 V N -0.484 119.274 119.914 -0.260 0.000 2.948 93 V HA 0.192 4.312 4.120 0.000 0.000 0.234 93 V C 0.865 176.800 176.094 -0.265 0.000 1.205 93 V CA 0.317 62.367 62.300 -0.417 0.000 1.234 93 V CB 0.831 32.202 31.823 -0.753 0.000 1.020 93 V HN 0.023 nan 8.190 nan 0.000 0.491 94 L N 0.433 121.526 121.223 -0.218 0.000 2.313 94 L HA 0.632 4.972 4.340 0.000 0.000 0.268 94 L C -0.391 176.418 176.870 -0.101 0.000 1.010 94 L CA -0.607 54.140 54.840 -0.154 0.000 0.814 94 L CB 1.876 43.827 42.059 -0.181 0.000 1.304 94 L HN 0.148 nan 8.230 nan 0.000 0.441 95 R N 0.344 120.800 120.500 -0.073 0.000 2.750 95 R HA 0.343 4.683 4.340 0.000 0.000 0.281 95 R C -1.042 175.232 176.300 -0.043 0.000 0.972 95 R CA -0.965 55.106 56.100 -0.048 0.000 0.912 95 R CB 2.341 32.623 30.300 -0.029 0.000 1.187 95 R HN 0.524 nan 8.270 nan 0.000 0.464 96 E N 0.172 120.354 120.200 -0.030 0.000 2.452 96 E HA 0.037 4.387 4.350 0.000 0.000 0.261 96 E C 0.760 177.347 176.600 -0.021 0.000 0.987 96 E CA 1.602 57.989 56.400 -0.022 0.000 0.926 96 E CB 0.439 30.133 29.700 -0.009 0.000 0.934 96 E HN 0.821 nan 8.360 nan 0.000 0.452 97 G N 3.057 111.842 108.800 -0.025 0.000 2.253 97 G HA2 -0.373 3.587 3.960 0.000 0.000 0.251 97 G HA3 -0.373 3.587 3.960 0.000 0.000 0.251 97 G C 0.334 175.222 174.900 -0.020 0.000 0.998 97 G CA 0.437 45.524 45.100 -0.020 0.000 0.621 97 G HN 0.602 nan 8.290 nan 0.000 0.524 98 Q N 1.222 121.007 119.800 -0.025 0.000 2.361 98 Q HA 0.417 4.757 4.340 0.000 0.000 0.276 98 Q C -0.026 175.957 176.000 -0.028 0.000 1.022 98 Q CA 0.326 56.117 55.803 -0.019 0.000 0.898 98 Q CB 0.247 28.968 28.738 -0.028 0.000 1.246 98 Q HN 0.581 nan 8.270 nan 0.000 0.410 99 E N 2.032 122.230 120.200 -0.003 0.000 2.231 99 E HA 0.420 4.770 4.350 0.000 0.000 0.277 99 E C -0.989 175.611 176.600 0.000 0.000 0.999 99 E CA -0.709 55.690 56.400 -0.002 0.000 0.827 99 E CB 1.694 31.409 29.700 0.025 0.000 1.101 99 E HN 0.505 nan 8.360 nan 0.000 0.393 100 V N -0.161 119.713 119.914 -0.067 0.000 2.962 100 V HA 0.568 4.688 4.120 0.000 0.000 0.313 100 V C -0.396 175.668 176.094 -0.049 0.000 1.099 100 V CA -1.070 61.126 62.300 -0.174 0.000 0.971 100 V CB 1.522 33.004 31.823 -0.569 0.000 1.028 100 V HN 0.551 nan 8.190 nan 0.000 0.430 101 I N 3.509 124.104 120.570 0.042 0.000 2.342 101 I HA 0.628 4.798 4.170 0.000 0.000 0.291 101 I C -0.102 176.022 176.117 0.011 0.000 1.010 101 I CA -0.641 60.703 61.300 0.072 0.000 1.308 101 I CB 1.560 39.634 38.000 0.123 0.000 1.400 101 I HN 0.751 nan 8.210 nan 0.000 0.488 102 V N 3.488 123.425 119.914 0.037 0.000 3.040 102 V HA 0.670 4.790 4.120 0.000 0.000 0.312 102 V C -0.828 175.326 176.094 0.099 0.000 1.115 102 V CA -0.729 61.579 62.300 0.014 0.000 0.998 102 V CB 1.767 33.556 31.823 -0.056 0.000 1.042 102 V HN 0.863 nan 8.190 nan 0.000 0.433 103 Q N 1.972 121.808 119.800 0.060 0.000 2.399 103 Q HA 0.739 5.079 4.340 0.000 0.000 0.276 103 Q C -1.134 174.877 176.000 0.018 0.000 1.098 103 Q CA -1.006 54.860 55.803 0.105 0.000 0.827 103 Q CB 2.748 31.531 28.738 0.075 0.000 1.386 103 Q HN 0.760 nan 8.270 nan 0.000 0.443 104 I N 2.148 122.741 120.570 0.038 0.000 2.452 104 I HA 0.004 4.174 4.170 0.000 0.000 0.287 104 I C 0.210 176.329 176.117 0.002 0.000 1.079 104 I CA 0.200 61.468 61.300 -0.054 0.000 1.387 104 I CB 0.786 38.758 38.000 -0.047 0.000 1.404 104 I HN 0.882 nan 8.210 nan 0.000 0.522 105 D N 4.947 125.342 120.400 -0.008 0.000 2.259 105 D HA 0.066 4.706 4.640 0.000 0.000 0.216 105 D C 0.096 176.407 176.300 0.018 0.000 0.961 105 D CA 1.100 55.111 54.000 0.018 0.000 0.878 105 D CB 0.544 41.359 40.800 0.027 0.000 1.009 105 D HN 0.286 nan 8.370 nan 0.000 0.490 106 K N 1.412 121.819 120.400 0.012 0.000 2.471 106 K HA 0.212 4.532 4.320 0.000 0.000 0.252 106 K C -0.757 175.852 176.600 0.016 0.000 0.938 106 K CA -0.600 55.697 56.287 0.017 0.000 0.796 106 K CB 2.208 34.720 32.500 0.020 0.000 1.161 106 K HN 0.057 nan 8.250 nan 0.000 0.425 107 E N 1.828 122.042 120.200 0.024 0.000 2.418 107 E HA -0.038 4.312 4.350 0.000 0.000 0.261 107 E C -0.056 176.569 176.600 0.041 0.000 1.070 107 E CA 0.192 56.613 56.400 0.035 0.000 0.931 107 E CB 0.666 30.392 29.700 0.043 0.000 0.954 107 E HN 0.417 nan 8.360 nan 0.000 0.439 108 E N 1.292 121.528 120.200 0.061 0.000 2.652 108 E HA -0.121 4.229 4.350 0.000 0.000 0.255 108 E C 0.022 176.646 176.600 0.041 0.000 0.952 108 E CA 0.886 57.324 56.400 0.064 0.000 0.947 108 E CB 0.384 30.133 29.700 0.081 0.000 0.912 108 E HN 0.178 nan 8.360 nan 0.000 0.489 109 R N 2.756 123.274 120.500 0.031 0.000 2.512 109 R HA 0.357 4.697 4.340 0.000 0.000 0.291 109 R C 0.220 176.527 176.300 0.012 0.000 1.097 109 R CA 0.456 56.568 56.100 0.019 0.000 0.940 109 R CB 1.017 31.326 30.300 0.015 0.000 1.198 109 R HN 0.714 nan 8.270 nan 0.000 0.429 110 G N 3.388 112.193 108.800 0.009 0.000 2.565 110 G HA2 -0.394 3.566 3.960 0.000 0.000 0.295 110 G HA3 -0.394 3.566 3.960 0.000 0.000 0.295 110 G C 0.220 175.121 174.900 0.002 0.000 1.165 110 G CA 0.387 45.488 45.100 0.003 0.000 0.977 110 G HN 0.622 nan 8.290 nan 0.000 0.546 111 N N 1.664 120.362 118.700 -0.003 0.000 2.299 111 N HA 0.089 4.829 4.740 0.000 0.000 0.187 111 N C 0.637 176.148 175.510 0.001 0.000 1.099 111 N CA 0.535 53.582 53.050 -0.006 0.000 0.867 111 N CB 0.319 38.798 38.487 -0.012 0.000 0.974 111 N HN 0.525 nan 8.380 nan 0.000 0.477 112 K N 0.723 121.126 120.400 0.006 0.000 2.218 112 K HA 0.322 4.642 4.320 0.000 0.000 0.276 112 K C 0.754 177.381 176.600 0.046 0.000 1.022 112 K CA -0.399 55.896 56.287 0.013 0.000 0.946 112 K CB 1.224 33.722 32.500 -0.005 0.000 1.000 112 K HN -0.033 nan 8.250 nan 0.000 0.468 113 G N 0.622 109.473 108.800 0.085 0.000 2.616 113 G HA2 0.389 4.349 3.960 0.000 0.000 0.268 113 G HA3 0.389 4.349 3.960 0.000 0.000 0.268 113 G C -0.544 174.432 174.900 0.126 0.000 1.213 113 G CA -0.638 44.550 45.100 0.146 0.000 0.926 113 G HN 0.672 nan 8.290 nan 0.000 0.523 114 A N -0.510 122.403 122.820 0.155 0.000 2.462 114 A HA 0.581 4.901 4.320 0.000 0.000 0.243 114 A C 0.808 178.426 177.584 0.055 0.000 1.076 114 A CA 0.418 52.495 52.037 0.067 0.000 0.773 114 A CB 0.078 19.065 19.000 -0.021 0.000 1.010 114 A HN 1.729 nan 8.150 nan 0.000 0.493 115 A N 2.455 125.296 122.820 0.034 0.000 2.328 115 A HA 0.610 4.930 4.320 0.000 0.000 0.284 115 A C -0.100 177.470 177.584 -0.023 0.000 1.160 115 A CA -0.269 51.802 52.037 0.058 0.000 0.818 115 A CB 0.000 19.041 19.000 0.068 0.000 1.087 115 A HN 0.808 nan 8.150 nan 0.000 0.504 116 L N 1.207 122.404 121.223 -0.043 0.000 2.319 116 L HA 0.768 5.108 4.340 0.000 0.000 0.267 116 L C 0.378 177.211 176.870 -0.063 0.000 1.011 116 L CA -0.563 54.211 54.840 -0.110 0.000 0.818 116 L CB 2.378 44.329 42.059 -0.179 0.000 1.316 116 L HN 0.735 nan 8.230 nan 0.000 0.432 117 T N -1.766 112.759 114.554 -0.048 0.000 2.900 117 T HA 0.283 4.633 4.350 0.000 0.000 0.303 117 T C 0.539 175.198 174.700 -0.069 0.000 1.142 117 T CA -0.034 62.059 62.100 -0.013 0.000 1.007 117 T CB 1.583 70.520 68.868 0.115 0.000 1.156 117 T HN 0.789 nan 8.240 nan 0.000 0.490 118 T N 0.867 115.311 114.554 -0.183 0.000 3.100 118 T HA 0.273 4.623 4.350 0.000 0.000 0.253 118 T C 0.356 174.927 174.700 -0.216 0.000 1.118 118 T CA 0.063 62.028 62.100 -0.226 0.000 1.058 118 T CB -0.529 68.146 68.868 -0.322 0.000 0.953 118 T HN 0.410 nan 8.240 nan 0.000 0.515 119 F N 2.954 122.937 119.950 0.055 0.000 2.468 119 F HA 0.385 4.912 4.527 0.000 0.000 0.356 119 F C 0.402 176.224 175.800 0.036 0.000 1.167 119 F CA -1.874 56.155 58.000 0.049 0.000 1.135 119 F CB -0.043 38.976 39.000 0.032 0.000 1.197 119 F HN 0.063 nan 8.300 nan 0.000 0.569 120 I N 2.454 123.122 120.570 0.162 0.000 2.371 120 I HA 0.097 4.267 4.170 0.000 0.000 0.290 120 I C 0.484 176.657 176.117 0.093 0.000 1.028 120 I CA -0.491 60.869 61.300 0.100 0.000 1.345 120 I CB 0.825 38.864 38.000 0.064 0.000 1.407 120 I HN 0.354 nan 8.210 nan 0.000 0.501 121 S N 7.807 123.550 115.700 0.071 0.000 2.498 121 S HA 0.391 4.861 4.470 0.000 0.000 0.281 121 S C -0.004 174.616 174.600 0.034 0.000 1.265 121 S CA -0.269 57.961 58.200 0.050 0.000 1.071 121 S CB 0.056 63.279 63.200 0.039 0.000 0.894 121 S HN 0.338 nan 8.310 nan 0.000 0.491 122 L N 2.680 123.921 121.223 0.030 0.000 2.441 122 L HA 0.498 4.838 4.340 0.000 0.000 0.270 122 L C 0.220 177.099 176.870 0.015 0.000 0.973 122 L CA -0.915 53.938 54.840 0.020 0.000 0.842 122 L CB 1.567 43.639 42.059 0.022 0.000 1.239 122 L HN 0.673 nan 8.230 nan 0.000 0.406 123 A N 1.973 124.799 122.820 0.010 0.000 2.546 123 A HA 0.431 4.751 4.320 0.000 0.000 0.243 123 A C 1.310 178.897 177.584 0.006 0.000 1.063 123 A CA 1.011 53.052 52.037 0.007 0.000 0.757 123 A CB -0.096 18.907 19.000 0.005 0.000 0.991 123 A HN 1.290 nan 8.150 nan 0.000 0.503 124 G N 1.537 110.339 108.800 0.005 0.000 2.162 124 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 124 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 124 G C 0.604 175.507 174.900 0.004 0.000 0.976 124 G CA 1.128 46.230 45.100 0.003 0.000 0.655 124 G HN 2.140 nan 8.290 nan 0.000 0.533 125 S N 0.000 115.704 115.700 0.007 0.000 2.498 125 S HA 0.000 4.470 4.470 0.000 0.000 0.327 125 S CA 0.000 58.206 58.200 0.010 0.000 1.107 125 S CB 0.000 63.211 63.200 0.018 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517