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 1bbr_1_N DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.160 176.117 0.072 0.000 1.063 16 I CA 0.000 61.345 61.300 0.075 0.000 1.566 16 I CB 0.000 38.029 38.000 0.049 0.000 1.214 17 V N 6.236 126.200 119.914 0.083 0.000 2.465 17 V HA 0.376 4.498 4.120 0.003 0.000 0.279 17 V C 0.942 177.084 176.094 0.080 0.000 1.045 17 V CA -0.115 62.232 62.300 0.077 0.000 0.938 17 V CB 1.041 32.910 31.823 0.076 0.000 0.986 17 V HN 0.856 nan 8.190 nan 0.000 0.467 18 E N 1.749 121.989 120.200 0.067 0.000 2.694 18 E HA -0.168 4.184 4.350 0.003 0.000 0.272 18 E C 0.546 177.186 176.600 0.067 0.000 1.040 18 E CA 0.960 57.398 56.400 0.064 0.000 0.809 18 E CB -1.192 28.553 29.700 0.074 0.000 1.389 18 E HN 0.989 nan 8.360 nan 0.000 0.413 19 G N 0.211 109.046 108.800 0.058 0.000 2.606 19 G HA2 0.593 4.555 3.960 0.003 0.000 0.262 19 G HA3 0.593 4.555 3.960 0.003 0.000 0.262 19 G C 0.013 174.934 174.900 0.035 0.000 1.394 19 G CA 0.041 45.171 45.100 0.050 0.000 1.044 19 G HN 0.122 nan 8.290 nan 0.000 0.553 20 Q N -0.570 119.244 119.800 0.023 0.000 2.416 20 Q HA 0.338 4.680 4.340 0.003 0.000 0.281 20 Q C -1.843 174.159 176.000 0.003 0.000 1.067 20 Q CA -0.892 54.922 55.803 0.018 0.000 0.809 20 Q CB 1.947 30.700 28.738 0.026 0.000 1.418 20 Q HN 0.294 nan 8.270 nan 0.000 0.411 21 D N 1.765 122.170 120.400 0.008 0.000 2.472 21 D HA 0.259 4.901 4.640 0.003 0.000 0.248 21 D C -0.016 176.303 176.300 0.032 0.000 1.174 21 D CA 0.618 54.621 54.000 0.006 0.000 0.883 21 D CB 0.885 41.701 40.800 0.026 0.000 1.149 21 D HN 0.648 nan 8.370 nan 0.000 0.488 22 A N 3.432 126.273 122.820 0.034 0.000 2.327 22 A HA 0.225 4.547 4.320 0.003 0.000 0.255 22 A C 0.446 178.133 177.584 0.173 0.000 1.099 22 A CA -0.306 51.775 52.037 0.074 0.000 0.801 22 A CB 0.356 19.373 19.000 0.029 0.000 1.062 22 A HN 0.566 nan 8.150 nan 0.000 0.496 23 E N -0.351 119.882 120.200 0.055 0.000 2.231 23 E HA 0.410 4.762 4.350 0.003 0.000 0.277 23 E C -0.281 176.241 176.600 -0.131 0.000 0.999 23 E CA -0.821 55.567 56.400 -0.019 0.000 0.827 23 E CB 1.652 31.331 29.700 -0.035 0.000 1.101 23 E HN 0.614 nan 8.360 nan 0.000 0.393 24 V N 0.932 120.671 119.914 -0.291 0.000 2.557 24 V HA 0.313 4.435 4.120 0.003 0.000 0.301 24 V C 1.080 177.099 176.094 -0.124 0.000 1.026 24 V CA 0.733 62.805 62.300 -0.381 0.000 1.137 24 V CB -0.122 31.480 31.823 -0.368 0.000 0.917 24 V HN 0.966 nan 8.190 nan 0.000 0.484 25 G N 2.745 111.504 108.800 -0.067 0.000 2.176 25 G HA2 -0.286 3.676 3.960 0.003 0.000 0.253 25 G HA3 -0.286 3.676 3.960 0.003 0.000 0.253 25 G C 0.432 175.186 174.900 -0.243 0.000 0.979 25 G CA 0.493 45.524 45.100 -0.115 0.000 0.641 25 G HN 1.201 nan 8.290 nan 0.000 0.530 26 L N 0.546 121.633 121.223 -0.225 0.000 2.042 26 L HA 0.277 4.619 4.340 0.003 0.000 0.210 26 L C 1.730 178.264 176.870 -0.561 0.000 1.076 26 L CA 2.315 56.975 54.840 -0.301 0.000 0.749 26 L CB 0.132 42.079 42.059 -0.188 0.000 0.893 26 L HN 0.344 nan 8.230 nan 0.000 0.432 27 S N -1.379 113.961 115.700 -0.600 0.000 2.158 27 S HA 0.353 4.825 4.470 0.003 0.000 0.160 27 S C -1.839 172.118 174.600 -1.072 0.000 1.693 27 S CA -1.248 56.295 58.200 -1.095 0.000 1.251 27 S CB 0.573 63.389 63.200 -0.641 0.000 1.153 27 S HN -0.019 nan 8.310 nan 0.000 0.439 28 P HA -0.070 nan 4.420 nan 0.000 0.220 28 P C 0.527 177.659 177.300 -0.279 0.000 1.144 28 P CA 0.962 63.755 63.100 -0.512 0.000 0.800 28 P CB -0.071 31.426 31.700 -0.339 0.000 0.772 29 W N -1.949 119.358 121.300 0.011 0.000 3.278 29 W HA 0.388 5.050 4.660 0.004 0.000 0.308 29 W C 0.260 176.817 176.519 0.063 0.000 1.253 29 W CA -0.508 56.856 57.345 0.031 0.000 1.759 29 W CB -1.436 28.024 29.460 0.000 0.000 1.093 29 W HN -0.184 nan 8.180 nan 0.000 0.648 30 Q N 2.294 122.110 119.800 0.027 0.000 2.325 30 Q HA 0.272 4.615 4.340 0.003 0.000 0.256 30 Q C -0.662 175.483 176.000 0.242 0.000 1.142 30 Q CA 0.049 55.940 55.803 0.145 0.000 0.902 30 Q CB 0.513 29.248 28.738 -0.006 0.000 1.350 30 Q HN 0.125 nan 8.270 nan 0.000 0.449 31 V N 5.359 125.438 119.914 0.275 0.000 2.539 31 V HA 0.388 4.510 4.120 0.003 0.000 0.292 31 V C 0.052 176.335 176.094 0.314 0.000 1.045 31 V CA -0.688 61.763 62.300 0.253 0.000 0.945 31 V CB 1.653 33.600 31.823 0.206 0.000 0.993 31 V HN 0.846 nan 8.190 nan 0.000 0.464 32 M N 5.488 125.230 119.600 0.237 0.000 2.205 32 M HA 0.469 4.951 4.480 0.003 0.000 0.344 32 M C -1.303 175.105 176.300 0.181 0.000 1.085 32 M CA -0.494 54.924 55.300 0.196 0.000 1.001 32 M CB 0.970 33.544 32.600 -0.045 0.000 1.626 32 M HN 0.514 nan 8.290 nan 0.000 0.442 33 L N 5.952 127.288 121.223 0.189 0.000 2.276 33 L HA 0.511 4.853 4.340 0.003 0.000 0.286 33 L C -1.926 175.053 176.870 0.182 0.000 1.061 33 L CA -0.060 54.874 54.840 0.157 0.000 0.807 33 L CB 0.942 43.073 42.059 0.120 0.000 1.177 33 L HN 0.806 nan 8.230 nan 0.000 0.429 34 F N 4.559 124.510 119.950 0.002 0.000 2.565 34 F HA 0.480 5.008 4.527 0.003 0.000 0.313 34 F C 0.367 176.161 175.800 -0.010 0.000 1.091 34 F CA -0.627 57.365 58.000 -0.014 0.000 0.915 34 F CB 1.866 40.848 39.000 -0.031 0.000 1.208 34 F HN 0.486 nan 8.300 nan 0.000 0.453 35 R N 0.791 121.238 120.500 -0.088 0.000 2.527 35 R HA 0.496 4.838 4.340 0.003 0.000 0.236 35 R C -0.492 175.867 176.300 0.099 0.000 1.257 35 R CA -0.463 55.621 56.100 -0.026 0.000 1.088 35 R CB 0.814 31.042 30.300 -0.121 0.000 1.396 35 R HN 0.712 nan 8.270 nan 0.000 0.571 36 S N 2.604 118.320 115.700 0.025 0.000 2.498 36 S HA 0.156 4.628 4.470 0.003 0.000 0.281 36 S C -2.058 172.535 174.600 -0.012 0.000 1.265 36 S CA -1.114 57.091 58.200 0.009 0.000 1.071 36 S CB 0.447 63.649 63.200 0.005 0.000 0.894 36 S HN 0.389 nan 8.310 nan 0.000 0.491 37 P HA 0.232 nan 4.420 nan 0.000 0.278 37 P C -0.921 176.355 177.300 -0.040 0.000 1.238 37 P CA -0.701 62.386 63.100 -0.022 0.000 0.794 37 P CB 0.393 32.074 31.700 -0.031 0.000 0.955 38 Q N 1.557 121.359 119.800 0.002 0.000 2.244 38 Q HA 0.154 4.496 4.340 0.003 0.000 0.276 38 Q C -0.208 175.665 176.000 -0.211 0.000 1.122 38 Q CA 0.739 56.559 55.803 0.028 0.000 0.920 38 Q CB 0.009 28.896 28.738 0.247 0.000 1.186 38 Q HN 0.415 nan 8.270 nan 0.000 0.393 39 E N 1.327 121.181 120.200 -0.577 0.000 2.416 39 E HA 0.452 4.804 4.350 0.003 0.000 0.273 39 E C -1.350 174.537 176.600 -1.189 0.000 0.935 39 E CA -0.944 55.081 56.400 -0.625 0.000 0.784 39 E CB 1.873 31.372 29.700 -0.334 0.000 1.301 39 E HN 0.369 nan 8.360 nan 0.000 0.454 40 L N 3.466 124.273 121.223 -0.693 0.000 2.257 40 L HA 0.318 4.660 4.340 0.003 0.000 0.290 40 L C -0.129 176.607 176.870 -0.224 0.000 1.044 40 L CA -0.113 54.455 54.840 -0.455 0.000 0.810 40 L CB 0.345 42.315 42.059 -0.148 0.000 1.193 40 L HN 0.667 nan 8.230 nan 0.000 0.425 41 L N 4.404 125.534 121.223 -0.155 0.000 2.185 41 L HA 0.182 4.524 4.340 0.003 0.000 0.198 41 L C 0.484 177.366 176.870 0.019 0.000 1.079 41 L CA 0.472 55.275 54.840 -0.061 0.000 0.780 41 L CB 0.183 42.209 42.059 -0.055 0.000 0.955 41 L HN 0.599 nan 8.230 nan 0.000 0.462 42 c N -1.945 116.691 118.600 0.060 0.000 3.258 42 c HA 0.705 5.278 4.570 0.003 0.000 0.376 42 c C 0.271 174.474 174.090 0.187 0.000 1.869 42 c CA -0.787 55.606 56.329 0.106 0.000 1.189 42 c CB 1.032 43.572 42.510 0.050 0.000 2.230 42 c HN 0.440 nan 8.230 nan 0.000 0.432 43 G N -0.397 108.523 108.800 0.201 0.000 2.597 43 G HA2 0.914 4.876 3.960 0.003 0.000 0.317 43 G HA3 0.914 4.876 3.960 0.003 0.000 0.317 43 G C -1.036 173.985 174.900 0.202 0.000 1.230 43 G CA 0.277 45.534 45.100 0.263 0.000 0.996 43 G HN 1.626 nan 8.290 nan 0.000 0.490 44 A N -0.678 122.278 122.820 0.226 0.000 2.515 44 A HA 0.826 5.148 4.320 0.003 0.000 0.292 44 A C -0.485 177.240 177.584 0.236 0.000 1.065 44 A CA 0.104 52.264 52.037 0.204 0.000 0.641 44 A CB 0.948 20.057 19.000 0.181 0.000 1.306 44 A HN 2.093 nan 8.150 nan 0.000 0.441 45 S N -0.017 115.819 115.700 0.227 0.000 2.548 45 S HA 0.728 5.200 4.470 0.003 0.000 0.286 45 S C -0.830 173.908 174.600 0.229 0.000 1.098 45 S CA -0.691 57.664 58.200 0.258 0.000 0.930 45 S CB 1.547 64.876 63.200 0.216 0.000 1.070 45 S HN 1.135 nan 8.310 nan 0.000 0.480 46 L N 3.712 125.089 121.223 0.257 0.000 2.278 46 L HA 0.416 4.758 4.340 0.003 0.000 0.287 46 L C 0.601 177.574 176.870 0.172 0.000 1.072 46 L CA -0.472 54.497 54.840 0.214 0.000 0.819 46 L CB 0.702 42.893 42.059 0.221 0.000 1.176 46 L HN 0.985 nan 8.230 nan 0.000 0.435 47 I N 0.802 121.460 120.570 0.147 0.000 4.035 47 I HA 0.201 4.373 4.170 0.003 0.000 0.321 47 I C 0.632 176.792 176.117 0.073 0.000 1.289 47 I CA -0.066 61.284 61.300 0.083 0.000 1.236 47 I CB 0.584 38.621 38.000 0.063 0.000 1.076 47 I HN 0.544 nan 8.210 nan 0.000 0.418 48 S N 0.586 116.363 115.700 0.129 0.000 2.790 48 S HA 0.246 4.718 4.470 0.003 0.000 0.292 48 S C -0.016 174.662 174.600 0.129 0.000 1.197 48 S CA 0.031 58.306 58.200 0.125 0.000 0.851 48 S CB 1.107 64.415 63.200 0.181 0.000 1.217 48 S HN 0.284 nan 8.310 nan 0.000 0.526 49 D N -0.428 120.040 120.400 0.113 0.000 2.355 49 D HA 0.067 4.710 4.640 0.003 0.000 0.218 49 D C 1.094 177.433 176.300 0.066 0.000 1.004 49 D CA 0.300 54.352 54.000 0.086 0.000 0.880 49 D CB -0.103 40.740 40.800 0.072 0.000 0.911 49 D HN 0.518 nan 8.370 nan 0.000 0.528 50 R N -1.553 118.996 120.500 0.082 0.000 2.531 50 R HA 0.216 4.558 4.340 0.003 0.000 0.316 50 R C -0.921 175.287 176.300 -0.153 0.000 0.955 50 R CA -0.353 55.710 56.100 -0.062 0.000 1.120 50 R CB 0.652 30.877 30.300 -0.124 0.000 1.361 50 R HN -0.018 nan 8.270 nan 0.000 0.534 51 W N -0.022 121.304 121.300 0.042 0.000 2.957 51 W HA 0.433 5.095 4.660 0.003 0.000 0.336 51 W C -0.916 175.643 176.519 0.067 0.000 1.087 51 W CA -0.682 56.692 57.345 0.049 0.000 1.235 51 W CB 1.791 31.263 29.460 0.020 0.000 1.399 51 W HN -0.369 nan 8.180 nan 0.000 0.480 52 V N 4.282 124.409 119.914 0.354 0.000 2.581 52 V HA 0.520 4.642 4.120 0.003 0.000 0.303 52 V C -0.880 175.379 176.094 0.275 0.000 1.041 52 V CA -1.075 61.382 62.300 0.261 0.000 0.907 52 V CB 1.576 33.516 31.823 0.196 0.000 0.994 52 V HN 0.356 nan 8.190 nan 0.000 0.442 53 L N 3.427 124.785 121.223 0.224 0.000 2.329 53 L HA 0.899 5.241 4.340 0.003 0.000 0.279 53 L C -0.101 176.881 176.870 0.186 0.000 1.014 53 L CA 0.760 55.726 54.840 0.210 0.000 0.814 53 L CB 1.980 44.149 42.059 0.183 0.000 1.257 53 L HN 0.909 nan 8.230 nan 0.000 0.424 54 T N 2.381 117.037 114.554 0.171 0.000 2.665 54 T HA 0.783 5.135 4.350 0.003 0.000 0.303 54 T C -1.568 173.182 174.700 0.083 0.000 1.334 54 T CA -0.018 62.155 62.100 0.121 0.000 1.011 54 T CB 1.141 70.072 68.868 0.106 0.000 1.573 54 T HN 0.813 nan 8.240 nan 0.000 0.492 55 A N 0.814 123.637 122.820 0.005 0.000 2.301 55 A HA 0.716 5.038 4.320 0.003 0.000 0.298 55 A C 1.520 179.016 177.584 -0.148 0.000 1.185 55 A CA 0.302 52.311 52.037 -0.048 0.000 0.830 55 A CB 0.293 19.235 19.000 -0.097 0.000 1.112 55 A HN 1.233 nan 8.150 nan 0.000 0.508 56 A N 1.772 124.456 122.820 -0.226 0.000 1.948 56 A HA -0.231 4.092 4.320 0.003 0.000 0.220 56 A C 1.826 179.248 177.584 -0.270 0.000 1.177 56 A CA 1.996 53.795 52.037 -0.397 0.000 0.636 56 A CB -1.131 17.238 19.000 -1.050 0.000 0.815 56 A HN 1.149 nan 8.150 nan 0.000 0.449 57 H N -1.710 117.277 119.070 -0.138 0.000 2.543 57 H HA -0.097 4.461 4.556 0.003 0.000 0.286 57 H C 1.829 177.189 175.328 0.052 0.000 1.037 57 H CA 1.335 57.431 56.048 0.080 0.000 1.250 57 H CB -0.808 29.062 29.762 0.179 0.000 1.373 57 H HN 0.443 nan 8.280 nan 0.000 0.580 58 c N 0.982 119.399 118.600 -0.306 0.000 2.450 58 c HA 0.172 4.744 4.570 0.003 0.000 0.279 58 c C 1.600 175.657 174.090 -0.056 0.000 1.335 58 c CA -0.089 56.120 56.329 -0.199 0.000 1.749 58 c CB -0.578 41.818 42.510 -0.191 0.000 1.963 58 c HN 0.344 nan 8.230 nan 0.000 0.501 59 L N 0.174 121.373 121.223 -0.040 0.000 2.365 59 L HA 0.446 4.788 4.340 0.003 0.000 0.267 59 L C 0.601 177.474 176.870 0.005 0.000 1.033 59 L CA -0.172 54.662 54.840 -0.010 0.000 0.802 59 L CB 0.914 42.971 42.059 -0.003 0.000 1.267 59 L HN 0.123 nan 8.230 nan 0.000 0.457 60 T N -3.130 111.418 114.554 -0.010 0.000 2.948 60 T HA 0.311 4.663 4.350 0.003 0.000 0.285 60 T C 1.054 175.746 174.700 -0.013 0.000 1.019 60 T CA -0.829 61.262 62.100 -0.014 0.000 1.013 60 T CB 1.603 70.462 68.868 -0.016 0.000 1.117 60 T HN 0.206 nan 8.240 nan 0.000 0.533 61 V N 1.074 120.974 119.914 -0.023 0.000 2.527 61 V HA -0.173 3.949 4.120 0.003 0.000 0.255 61 V C 1.932 178.019 176.094 -0.012 0.000 1.081 61 V CA 2.057 64.344 62.300 -0.022 0.000 1.092 61 V CB -0.779 31.021 31.823 -0.038 0.000 0.673 61 V HN 0.861 nan 8.190 nan 0.000 0.470 62 D N -0.613 119.781 120.400 -0.010 0.000 2.355 62 D HA -0.062 4.580 4.640 0.003 0.000 0.218 62 D C 1.522 177.823 176.300 0.002 0.000 1.004 62 D CA 0.609 54.606 54.000 -0.005 0.000 0.880 62 D CB -0.049 40.747 40.800 -0.008 0.000 0.911 62 D HN 0.503 nan 8.370 nan 0.000 0.528 63 D N 0.060 120.462 120.400 0.003 0.000 2.346 63 D HA 0.081 4.723 4.640 0.003 0.000 0.206 63 D C 0.686 176.999 176.300 0.022 0.000 1.001 63 D CA 0.240 54.244 54.000 0.007 0.000 0.871 63 D CB 1.396 42.194 40.800 -0.002 0.000 0.943 63 D HN 0.186 nan 8.370 nan 0.000 0.518 64 L N 1.336 122.576 121.223 0.028 0.000 2.334 64 L HA 0.473 4.815 4.340 0.003 0.000 0.276 64 L C -0.325 176.582 176.870 0.062 0.000 1.014 64 L CA -0.629 54.242 54.840 0.051 0.000 0.815 64 L CB 2.318 44.400 42.059 0.038 0.000 1.268 64 L HN -0.291 nan 8.230 nan 0.000 0.428 65 L N 2.555 123.839 121.223 0.101 0.000 2.333 65 L HA 0.668 5.010 4.340 0.003 0.000 0.269 65 L C -0.731 176.198 176.870 0.098 0.000 1.010 65 L CA -0.964 53.927 54.840 0.086 0.000 0.818 65 L CB 2.580 44.692 42.059 0.087 0.000 1.306 65 L HN 0.220 nan 8.230 nan 0.000 0.430 66 V N 2.056 122.007 119.914 0.061 0.000 2.407 66 V HA 0.454 4.576 4.120 0.003 0.000 0.291 66 V C -0.493 175.623 176.094 0.036 0.000 1.018 66 V CA -0.611 61.729 62.300 0.067 0.000 0.842 66 V CB 1.602 33.463 31.823 0.063 0.000 0.996 66 V HN 0.671 nan 8.190 nan 0.000 0.426 67 R N 5.468 125.984 120.500 0.026 0.000 2.310 67 R HA 0.641 4.983 4.340 0.003 0.000 0.316 67 R C -1.143 175.165 176.300 0.015 0.000 1.004 67 R CA -0.531 55.552 56.100 -0.029 0.000 0.900 67 R CB 1.273 31.488 30.300 -0.142 0.000 1.152 67 R HN 0.515 nan 8.270 nan 0.000 0.513 68 I N 0.500 121.089 120.570 0.032 0.000 2.664 68 I HA 0.384 4.557 4.170 0.003 0.000 0.308 68 I C 1.431 177.574 176.117 0.043 0.000 0.984 68 I CA -0.018 61.323 61.300 0.068 0.000 1.213 68 I CB 1.470 39.520 38.000 0.082 0.000 1.379 68 I HN 0.812 nan 8.210 nan 0.000 0.501 69 G N 1.875 110.721 108.800 0.077 0.000 2.155 69 G HA2 -0.260 3.702 3.960 0.003 0.000 0.257 69 G HA3 -0.260 3.702 3.960 0.003 0.000 0.257 69 G C 0.301 175.226 174.900 0.042 0.000 0.983 69 G CA -0.019 45.123 45.100 0.071 0.000 0.676 69 G HN 0.581 nan 8.290 nan 0.000 0.528 70 K N -1.390 119.067 120.400 0.095 0.000 2.138 70 K HA 0.587 4.909 4.320 0.003 0.000 0.251 70 K C 0.741 177.551 176.600 0.350 0.000 1.015 70 K CA -0.079 56.278 56.287 0.117 0.000 0.917 70 K CB 0.979 33.467 32.500 -0.019 0.000 1.021 70 K HN 0.330 nan 8.250 nan 0.000 0.485 71 H N -0.707 118.486 119.070 0.205 0.000 1.785 71 H HA 0.082 4.640 4.556 0.003 0.000 0.156 71 H C -0.092 175.440 175.328 0.339 0.000 1.015 71 H CA 0.257 56.453 56.048 0.248 0.000 1.056 71 H CB 0.172 29.974 29.762 0.066 0.000 0.903 71 H HN 0.490 nan 8.280 nan 0.000 0.313 72 S N 1.006 116.779 115.700 0.123 0.000 2.549 72 S HA 0.093 4.565 4.470 0.003 0.000 0.279 72 S C 1.475 176.048 174.600 -0.045 0.000 1.321 72 S CA -0.024 58.196 58.200 0.033 0.000 1.054 72 S CB 0.973 64.178 63.200 0.008 0.000 0.899 72 S HN 0.533 nan 8.310 nan 0.000 0.497 73 R N 2.628 123.094 120.500 -0.057 0.000 2.061 73 R HA -0.069 4.274 4.340 0.003 0.000 0.230 73 R C 1.800 177.934 176.300 -0.277 0.000 1.140 73 R CA 2.188 58.039 56.100 -0.415 0.000 0.940 73 R CB -1.068 29.185 30.300 -0.078 0.000 0.839 73 R HN 0.751 nan 8.270 nan 0.000 0.429 74 T N 1.443 115.934 114.554 -0.104 0.000 3.051 74 T HA -0.072 4.280 4.350 0.003 0.000 0.269 74 T C 0.487 175.165 174.700 -0.036 0.000 1.127 74 T CA 0.980 63.055 62.100 -0.043 0.000 1.107 74 T CB -0.207 68.659 68.868 -0.003 0.000 0.898 74 T HN 0.403 nan 8.240 nan 0.000 0.517 75 R N -0.778 119.688 120.500 -0.057 0.000 2.888 75 R HA 0.537 4.879 4.340 0.003 0.000 0.266 75 R C -0.843 175.430 176.300 -0.044 0.000 1.020 75 R CA -0.951 55.134 56.100 -0.026 0.000 0.963 75 R CB 0.950 31.245 30.300 -0.009 0.000 1.197 75 R HN 0.068 nan 8.270 nan 0.000 0.481 76 Y N 0.444 120.679 120.300 -0.109 0.000 2.230 76 Y HA 0.311 4.862 4.550 0.003 0.000 0.354 76 Y C 0.924 176.767 175.900 -0.096 0.000 1.343 76 Y CA 0.063 58.090 58.100 -0.122 0.000 1.693 76 Y CB 0.782 39.176 38.460 -0.110 0.000 1.553 76 Y HN 0.734 nan 8.280 nan 0.000 0.599 77 R N -0.993 119.090 120.500 -0.695 0.000 4.335 77 R HA 0.013 4.355 4.340 0.003 0.000 0.050 77 R C 1.731 177.897 176.300 -0.224 0.000 0.766 77 R CA 0.173 56.042 56.100 -0.385 0.000 2.101 77 R CB -0.179 30.085 30.300 -0.061 0.000 1.383 77 R HN 0.454 nan 8.270 nan 0.000 0.441 78 K N 1.466 121.753 120.400 -0.188 0.000 2.097 78 K HA -0.006 4.317 4.320 0.003 0.000 0.205 78 K C 1.962 178.460 176.600 -0.170 0.000 1.050 78 K CA 1.981 58.183 56.287 -0.141 0.000 0.938 78 K CB -0.187 32.233 32.500 -0.133 0.000 0.718 78 K HN 0.314 nan 8.250 nan 0.000 0.442 79 V N -0.553 119.200 119.914 -0.268 0.000 3.379 79 V HA 0.093 4.215 4.120 0.003 0.000 0.249 79 V C 0.858 176.834 176.094 -0.197 0.000 1.184 79 V CA -0.203 61.926 62.300 -0.286 0.000 1.106 79 V CB -0.460 31.009 31.823 -0.589 0.000 0.826 79 V HN 0.248 nan 8.190 nan 0.000 0.465 80 E N 1.296 121.342 120.200 -0.255 0.000 2.283 80 E HA 0.497 4.849 4.350 0.003 0.000 0.271 80 E C -0.627 175.899 176.600 -0.123 0.000 1.031 80 E CA -0.912 55.373 56.400 -0.192 0.000 0.868 80 E CB 1.463 31.012 29.700 -0.252 0.000 1.094 80 E HN 0.075 nan 8.360 nan 0.000 0.401 81 K N 3.069 123.439 120.400 -0.051 0.000 2.376 81 K HA 0.417 4.739 4.320 0.003 0.000 0.257 81 K C -1.187 175.415 176.600 0.002 0.000 0.939 81 K CA -0.823 55.461 56.287 -0.005 0.000 0.809 81 K CB 1.258 33.768 32.500 0.016 0.000 1.121 81 K HN 0.643 nan 8.250 nan 0.000 0.425 82 I N 2.594 123.174 120.570 0.017 0.000 2.389 82 I HA 0.346 4.518 4.170 0.003 0.000 0.288 82 I C -0.019 176.104 176.117 0.011 0.000 0.999 82 I CA -0.662 60.645 61.300 0.010 0.000 1.129 82 I CB 1.847 39.856 38.000 0.015 0.000 1.288 82 I HN 0.392 nan 8.210 nan 0.000 0.444 83 S N 5.823 121.529 115.700 0.010 0.000 2.671 83 S HA 0.754 5.226 4.470 0.003 0.000 0.299 83 S C -0.520 174.083 174.600 0.006 0.000 1.116 83 S CA -0.997 57.206 58.200 0.005 0.000 0.912 83 S CB 2.540 65.741 63.200 0.002 0.000 1.130 83 S HN 0.499 nan 8.310 nan 0.000 0.501 84 M N 0.933 120.531 119.600 -0.003 0.000 2.762 84 M HA 0.589 5.071 4.480 0.003 0.000 0.306 84 M C -1.338 174.952 176.300 -0.018 0.000 1.223 84 M CA -0.677 54.620 55.300 -0.005 0.000 0.896 84 M CB 1.329 33.924 32.600 -0.008 0.000 1.684 84 M HN 0.529 nan 8.290 nan 0.000 0.491 85 L N -0.540 120.670 121.223 -0.021 0.000 2.335 85 L HA 0.475 4.818 4.340 0.003 0.000 0.268 85 L C 0.089 176.924 176.870 -0.058 0.000 1.016 85 L CA -0.368 54.445 54.840 -0.044 0.000 0.805 85 L CB 1.154 43.197 42.059 -0.028 0.000 1.311 85 L HN 0.695 nan 8.230 nan 0.000 0.456 86 D N -1.210 119.138 120.400 -0.088 0.000 2.470 86 D HA 0.200 4.842 4.640 0.003 0.000 0.238 86 D C -0.220 176.028 176.300 -0.088 0.000 1.054 86 D CA 0.510 54.459 54.000 -0.084 0.000 0.896 86 D CB 0.783 41.523 40.800 -0.101 0.000 1.118 86 D HN 0.385 nan 8.370 nan 0.000 0.497 87 K N -0.366 119.968 120.400 -0.110 0.000 2.575 87 K HA 0.476 4.798 4.320 0.003 0.000 0.279 87 K C -1.547 174.934 176.600 -0.199 0.000 0.969 87 K CA -0.677 55.501 56.287 -0.181 0.000 0.868 87 K CB 2.363 34.742 32.500 -0.201 0.000 1.457 87 K HN -0.126 nan 8.250 nan 0.000 0.426 88 I N 2.090 122.458 120.570 -0.337 0.000 2.436 88 I HA 0.342 4.514 4.170 0.003 0.000 0.289 88 I C -1.378 174.510 176.117 -0.382 0.000 1.010 88 I CA -0.770 60.414 61.300 -0.192 0.000 1.098 88 I CB 1.238 39.202 38.000 -0.060 0.000 1.266 88 I HN 0.463 nan 8.210 nan 0.000 0.434 89 Y N 6.542 126.973 120.300 0.218 0.000 2.388 89 Y HA 0.544 5.096 4.550 0.003 0.000 0.328 89 Y C -0.106 176.026 175.900 0.386 0.000 0.963 89 Y CA -0.532 57.736 58.100 0.278 0.000 1.240 89 Y CB 1.121 39.715 38.460 0.225 0.000 1.118 89 Y HN 0.338 nan 8.280 nan 0.000 0.484 90 I N 3.146 123.962 120.570 0.410 0.000 2.392 90 I HA 0.185 4.357 4.170 0.003 0.000 0.295 90 I C 0.331 176.605 176.117 0.261 0.000 0.985 90 I CA -0.962 60.507 61.300 0.281 0.000 1.221 90 I CB 0.884 38.972 38.000 0.146 0.000 1.366 90 I HN 0.554 nan 8.210 nan 0.000 0.467 91 H N 8.243 127.229 119.070 -0.140 0.000 3.094 91 H HA 0.020 4.578 4.556 0.003 0.000 0.320 91 H C -1.638 173.653 175.328 -0.062 0.000 1.000 91 H CA -0.876 54.882 56.048 -0.484 0.000 1.413 91 H CB 1.311 30.633 29.762 -0.734 0.000 1.405 91 H HN 0.359 nan 8.280 nan 0.000 0.586 92 P HA -0.078 nan 4.420 nan 0.000 0.222 92 P C 0.958 178.372 177.300 0.189 0.000 1.147 92 P CA 0.997 64.166 63.100 0.116 0.000 0.790 92 P CB 0.383 32.117 31.700 0.057 0.000 0.780 93 R N -1.626 119.074 120.500 0.332 0.000 2.507 93 R HA 0.163 4.505 4.340 0.003 0.000 0.298 93 R C 0.061 176.407 176.300 0.076 0.000 0.999 93 R CA -0.777 55.422 56.100 0.166 0.000 1.082 93 R CB -1.141 29.232 30.300 0.121 0.000 1.246 93 R HN 0.106 nan 8.270 nan 0.000 0.553 94 Y N 0.553 120.861 120.300 0.012 0.000 2.526 94 Y HA 0.255 4.807 4.550 0.003 0.000 0.330 94 Y C -0.555 175.344 175.900 -0.000 0.000 1.156 94 Y CA -0.697 57.391 58.100 -0.019 0.000 1.419 94 Y CB 0.384 38.877 38.460 0.055 0.000 1.250 94 Y HN -0.074 nan 8.280 nan 0.000 0.540 95 N N 8.016 126.449 118.700 -0.446 0.000 2.518 95 N HA 0.114 4.856 4.740 0.003 0.000 0.254 95 N C -0.598 174.498 175.510 -0.690 0.000 0.979 95 N CA -0.771 51.921 53.050 -0.597 0.000 0.930 95 N CB 0.243 38.513 38.487 -0.362 0.000 1.152 95 N HN 0.878 nan 8.380 nan 0.000 0.505 96 W N 3.956 124.826 121.300 -0.717 0.000 3.221 96 W HA 0.280 4.942 4.660 0.004 0.000 0.436 96 W C 0.750 177.102 176.519 -0.279 0.000 0.913 96 W CA -0.512 56.566 57.345 -0.444 0.000 2.004 96 W CB -0.633 28.626 29.460 -0.335 0.000 1.007 96 W HN 0.638 nan 8.180 nan 0.000 0.838 97 E N 2.928 122.850 120.200 -0.464 0.000 2.639 97 E HA -0.396 3.956 4.350 0.003 0.000 0.252 97 E C 0.865 177.259 176.600 -0.343 0.000 1.088 97 E CA 3.129 59.322 56.400 -0.345 0.000 1.348 97 E CB -0.325 29.193 29.700 -0.304 0.000 1.203 97 E HN 0.499 nan 8.360 nan 0.000 0.460 98 N N -1.942 116.536 118.700 -0.369 0.000 2.194 98 N HA -0.002 4.740 4.740 0.003 0.000 0.233 98 N C -0.206 175.047 175.510 -0.428 0.000 1.392 98 N CA 0.256 53.042 53.050 -0.441 0.000 0.790 98 N CB -0.158 38.146 38.487 -0.304 0.000 1.291 98 N HN 0.177 nan 8.380 nan 0.000 0.518 99 L N 0.390 121.417 121.223 -0.327 0.000 3.678 99 L HA -0.214 4.128 4.340 0.003 0.000 0.425 99 L C -0.369 176.528 176.870 0.045 0.000 1.240 99 L CA 1.035 55.807 54.840 -0.113 0.000 0.876 99 L CB -2.075 39.850 42.059 -0.222 0.000 1.766 99 L HN 0.448 nan 8.230 nan 0.000 0.917 100 D N 0.392 120.776 120.400 -0.027 0.000 2.399 100 D HA 0.245 4.887 4.640 0.003 0.000 0.241 100 D C 0.998 177.329 176.300 0.053 0.000 1.133 100 D CA 0.093 54.092 54.000 -0.002 0.000 0.890 100 D CB 0.495 41.251 40.800 -0.074 0.000 1.201 100 D HN 0.194 nan 8.370 nan 0.000 0.432 101 R N 1.239 121.722 120.500 -0.028 0.000 3.158 101 R HA -0.227 4.115 4.340 0.003 0.000 0.244 101 R C -0.788 175.520 176.300 0.013 0.000 0.900 101 R CA 0.598 56.608 56.100 -0.150 0.000 0.618 101 R CB -1.334 28.639 30.300 -0.545 0.000 1.061 101 R HN 0.365 nan 8.270 nan 0.000 0.471 102 D N 1.087 121.555 120.400 0.112 0.000 2.545 102 D HA 0.273 4.915 4.640 0.003 0.000 0.227 102 D C -0.213 176.091 176.300 0.007 0.000 1.150 102 D CA 0.137 54.199 54.000 0.104 0.000 1.046 102 D CB 0.180 41.142 40.800 0.270 0.000 1.098 102 D HN 0.395 nan 8.370 nan 0.000 0.502 103 I N 1.067 121.584 120.570 -0.087 0.000 2.775 103 I HA 0.646 4.818 4.170 0.003 0.000 0.295 103 I C -1.834 174.319 176.117 0.060 0.000 1.287 103 I CA -0.702 60.609 61.300 0.019 0.000 1.029 103 I CB 1.793 39.846 38.000 0.089 0.000 1.282 103 I HN 0.274 nan 8.210 nan 0.000 0.426 104 A N 7.290 130.227 122.820 0.194 0.000 2.515 104 A HA 0.762 5.084 4.320 0.003 0.000 0.298 104 A C -2.013 175.793 177.584 0.371 0.000 1.059 104 A CA -0.531 51.693 52.037 0.311 0.000 0.698 104 A CB 1.875 20.966 19.000 0.152 0.000 1.289 104 A HN 0.642 nan 8.150 nan 0.000 0.404 105 L N 2.138 123.640 121.223 0.464 0.000 2.305 105 L HA 0.432 4.774 4.340 0.003 0.000 0.284 105 L C -1.308 175.895 176.870 0.555 0.000 1.013 105 L CA -0.835 54.281 54.840 0.461 0.000 0.819 105 L CB 1.476 43.705 42.059 0.284 0.000 1.227 105 L HN 0.523 nan 8.230 nan 0.000 0.417 106 L N 4.449 125.942 121.223 0.449 0.000 2.276 106 L HA 0.318 4.660 4.340 0.003 0.000 0.286 106 L C 0.031 176.977 176.870 0.127 0.000 1.024 106 L CA -0.467 54.533 54.840 0.266 0.000 0.826 106 L CB 1.131 43.291 42.059 0.169 0.000 1.211 106 L HN 0.365 nan 8.230 nan 0.000 0.422 107 K N 4.373 124.676 120.400 -0.162 0.000 2.284 107 K HA 0.382 4.704 4.320 0.003 0.000 0.287 107 K C -0.486 175.869 176.600 -0.408 0.000 1.081 107 K CA -0.191 55.623 56.287 -0.788 0.000 0.910 107 K CB 0.258 32.150 32.500 -1.014 0.000 1.088 107 K HN 0.503 nan 8.250 nan 0.000 0.478 108 L N 5.028 126.042 121.223 -0.349 0.000 2.514 108 L HA -0.026 4.316 4.340 0.003 0.000 0.280 108 L C 1.780 178.550 176.870 -0.166 0.000 1.223 108 L CA 0.153 54.888 54.840 -0.174 0.000 0.864 108 L CB 0.485 42.480 42.059 -0.108 0.000 1.118 108 L HN 0.879 nan 8.230 nan 0.000 0.494 109 K N 3.242 123.583 120.400 -0.100 0.000 2.015 109 K HA -0.152 4.170 4.320 0.003 0.000 0.216 109 K C 0.622 177.178 176.600 -0.073 0.000 1.052 109 K CA 1.535 57.775 56.287 -0.078 0.000 0.937 109 K CB 0.191 32.663 32.500 -0.047 0.000 0.719 109 K HN 0.683 nan 8.250 nan 0.000 0.446 110 R N 0.481 120.947 120.500 -0.058 0.000 2.621 110 R HA 0.376 4.718 4.340 0.003 0.000 0.284 110 R C -3.043 173.235 176.300 -0.037 0.000 0.998 110 R CA -1.974 54.100 56.100 -0.043 0.000 0.895 110 R CB 1.351 31.636 30.300 -0.025 0.000 1.195 110 R HN -0.158 nan 8.270 nan 0.000 0.450 111 P HA -0.058 nan 4.420 nan 0.000 0.264 111 P C -0.394 176.908 177.300 0.004 0.000 1.179 111 P CA -0.045 63.047 63.100 -0.014 0.000 0.763 111 P CB 0.346 32.046 31.700 0.000 0.000 0.806 112 I N 1.542 122.123 120.570 0.018 0.000 2.797 112 I HA 0.201 4.373 4.170 0.003 0.000 0.310 112 I C 0.451 176.593 176.117 0.042 0.000 0.990 112 I CA -0.515 60.804 61.300 0.031 0.000 1.228 112 I CB 0.947 38.973 38.000 0.043 0.000 1.406 112 I HN 0.291 nan 8.210 nan 0.000 0.534 113 E N 4.917 125.144 120.200 0.044 0.000 2.114 113 E HA 0.311 4.664 4.350 0.003 0.000 0.266 113 E C -1.149 175.487 176.600 0.061 0.000 0.896 113 E CA -0.817 55.611 56.400 0.048 0.000 0.750 113 E CB 0.698 30.420 29.700 0.036 0.000 1.121 113 E HN 0.351 nan 8.360 nan 0.000 0.413 114 L N 2.586 123.854 121.223 0.075 0.000 2.483 114 L HA 0.164 4.507 4.340 0.003 0.000 0.277 114 L C 0.320 177.224 176.870 0.057 0.000 1.248 114 L CA 0.709 55.608 54.840 0.098 0.000 0.825 114 L CB 0.522 42.670 42.059 0.149 0.000 1.096 114 L HN 0.676 nan 8.230 nan 0.000 0.512 115 S N -1.047 114.672 115.700 0.032 0.000 2.655 115 S HA 0.141 4.613 4.470 0.003 0.000 0.273 115 S C 0.260 174.774 174.600 -0.144 0.000 1.177 115 S CA -0.593 57.590 58.200 -0.029 0.000 0.918 115 S CB 0.132 63.357 63.200 0.041 0.000 1.217 115 S HN 0.535 nan 8.310 nan 0.000 0.492 116 D N 0.261 120.503 120.400 -0.265 0.000 2.104 116 D HA -0.054 4.588 4.640 0.003 0.000 0.194 116 D C 1.090 176.960 176.300 -0.716 0.000 0.994 116 D CA 1.862 55.492 54.000 -0.617 0.000 0.830 116 D CB -0.176 40.077 40.800 -0.911 0.000 0.959 116 D HN 0.540 nan 8.370 nan 0.000 0.452 117 Y N -0.694 119.560 120.300 -0.077 0.000 2.457 117 Y HA 0.362 4.914 4.550 0.004 0.000 0.263 117 Y C 0.489 176.354 175.900 -0.059 0.000 1.164 117 Y CA -0.098 57.950 58.100 -0.087 0.000 1.274 117 Y CB 0.500 38.915 38.460 -0.075 0.000 1.097 117 Y HN -0.153 nan 8.280 nan 0.000 0.523 118 I N 0.596 121.210 120.570 0.074 0.000 2.468 118 I HA 0.329 4.501 4.170 0.003 0.000 0.284 118 I C -1.238 174.979 176.117 0.167 0.000 1.038 118 I CA -0.532 60.829 61.300 0.103 0.000 1.083 118 I CB 1.471 39.536 38.000 0.108 0.000 1.223 118 I HN 0.046 nan 8.210 nan 0.000 0.443 119 H N 7.515 126.611 119.070 0.043 0.000 3.112 119 H HA 0.422 4.980 4.556 0.003 0.000 0.347 119 H C -2.981 172.473 175.328 0.210 0.000 1.188 119 H CA -1.027 55.076 56.048 0.092 0.000 1.240 119 H CB 2.859 32.651 29.762 0.050 0.000 1.920 119 H HN 0.184 nan 8.280 nan 0.000 0.535 120 P HA 0.119 nan 4.420 nan 0.000 0.272 120 P C -0.599 176.700 177.300 -0.001 0.000 1.223 120 P CA -0.276 62.817 63.100 -0.011 0.000 0.784 120 P CB 1.386 33.029 31.700 -0.095 0.000 0.923 121 V N 2.236 122.135 119.914 -0.026 0.000 2.834 121 V HA 0.310 4.432 4.120 0.003 0.000 0.313 121 V C -0.192 175.723 176.094 -0.298 0.000 1.060 121 V CA -0.536 61.556 62.300 -0.347 0.000 0.989 121 V CB 1.491 32.771 31.823 -0.906 0.000 1.041 121 V HN 0.690 nan 8.190 nan 0.000 0.459 122 C N 5.092 124.140 119.300 -0.420 0.000 2.459 122 C HA 0.545 5.008 4.460 0.003 0.000 0.374 122 C C 0.099 174.954 174.990 -0.225 0.000 1.241 122 C CA -0.826 57.932 59.018 -0.434 0.000 2.352 122 C CB 0.243 27.408 27.740 -0.959 0.000 2.490 122 C HN 0.730 nan 8.230 nan 0.000 0.583 123 L N 4.559 125.761 121.223 -0.034 0.000 2.295 123 L HA 0.423 4.765 4.340 0.003 0.000 0.285 123 L C -1.818 175.258 176.870 0.343 0.000 1.035 123 L CA -1.248 53.676 54.840 0.140 0.000 0.806 123 L CB 1.297 43.413 42.059 0.094 0.000 1.214 123 L HN 0.490 nan 8.230 nan 0.000 0.426 124 P HA 0.137 nan 4.420 nan 0.000 0.276 124 P C -1.581 175.876 177.300 0.260 0.000 1.244 124 P CA -0.422 62.866 63.100 0.313 0.000 0.801 124 P CB 1.086 32.844 31.700 0.096 0.000 1.006 125 D N 0.360 120.796 120.400 0.061 0.000 2.449 125 D HA 0.166 4.808 4.640 0.003 0.000 0.250 125 D C 0.829 177.004 176.300 -0.208 0.000 1.050 125 D CA -0.776 53.278 54.000 0.089 0.000 1.024 125 D CB 1.399 42.243 40.800 0.072 0.000 1.218 125 D HN 0.197 nan 8.370 nan 0.000 0.566 126 K N -0.679 119.688 120.400 -0.054 0.000 2.160 126 K HA -0.229 4.094 4.320 0.003 0.000 0.206 126 K C 2.102 178.524 176.600 -0.296 0.000 1.047 126 K CA 1.952 58.112 56.287 -0.211 0.000 0.930 126 K CB -0.026 32.510 32.500 0.060 0.000 0.720 126 K HN 0.596 nan 8.250 nan 0.000 0.450 127 Q N -0.052 119.625 119.800 -0.205 0.000 2.163 127 Q HA -0.022 4.320 4.340 0.003 0.000 0.198 127 Q C -0.044 175.803 176.000 -0.256 0.000 0.954 127 Q CA 0.789 56.481 55.803 -0.185 0.000 0.851 127 Q CB -0.169 28.499 28.738 -0.116 0.000 0.928 127 Q HN -0.070 nan 8.270 nan 0.000 0.459 128 T N 1.944 116.293 114.554 -0.341 0.000 2.817 128 T HA 0.275 4.627 4.350 0.003 0.000 0.295 128 T C 0.280 174.729 174.700 -0.418 0.000 0.958 128 T CA 0.105 61.942 62.100 -0.438 0.000 1.157 128 T CB 1.207 69.628 68.868 -0.746 0.000 0.898 128 T HN 0.414 nan 8.240 nan 0.000 0.536 129 L N 1.455 122.565 121.223 -0.188 0.000 2.143 129 L HA -0.134 4.209 4.340 0.003 0.000 0.481 129 L C 0.500 177.284 176.870 -0.144 0.000 0.721 129 L CA 0.855 55.647 54.840 -0.080 0.000 3.051 129 L CB -1.140 40.808 42.059 -0.184 0.000 0.790 129 L HN 0.683 nan 8.230 nan 0.000 0.723 130 L N 2.594 123.548 121.223 -0.449 0.000 2.462 130 L HA 0.252 4.594 4.340 0.003 0.000 0.283 130 L C -0.259 176.175 176.870 -0.726 0.000 1.166 130 L CA 0.264 54.804 54.840 -0.500 0.000 0.964 130 L CB -0.285 41.530 42.059 -0.407 0.000 1.294 130 L HN 0.169 nan 8.230 nan 0.000 0.449 131 H N 1.818 120.668 119.070 -0.368 0.000 2.947 131 H HA 0.340 4.898 4.556 0.003 0.000 0.354 131 H C -0.242 174.738 175.328 -0.579 0.000 1.085 131 H CA -1.028 54.650 56.048 -0.618 0.000 1.253 131 H CB 1.747 30.829 29.762 -1.133 0.000 1.757 131 H HN 0.539 nan 8.280 nan 0.000 0.523 132 A N 1.125 123.780 122.820 -0.274 0.000 2.587 132 A HA 0.363 4.685 4.320 0.003 0.000 0.235 132 A C 1.489 178.938 177.584 -0.225 0.000 1.044 132 A CA 1.501 53.403 52.037 -0.226 0.000 0.754 132 A CB -0.522 18.372 19.000 -0.177 0.000 0.968 132 A HN 1.250 nan 8.150 nan 0.000 0.509 133 G N 1.288 110.016 108.800 -0.119 0.000 2.345 133 G HA2 -0.194 3.768 3.960 0.003 0.000 0.218 133 G HA3 -0.194 3.768 3.960 0.003 0.000 0.218 133 G C 0.115 175.110 174.900 0.158 0.000 1.058 133 G CA 0.131 45.226 45.100 -0.009 0.000 0.632 133 G HN 0.759 nan 8.290 nan 0.000 0.508 134 F N 2.561 122.488 119.950 -0.039 0.000 2.471 134 F HA 0.528 5.057 4.527 0.003 0.000 0.353 134 F C 1.162 176.929 175.800 -0.055 0.000 1.113 134 F CA -0.609 57.364 58.000 -0.046 0.000 1.262 134 F CB 0.706 39.675 39.000 -0.052 0.000 1.146 134 F HN 0.024 nan 8.300 nan 0.000 0.578 135 K N 1.389 121.864 120.400 0.126 0.000 2.138 135 K HA 0.660 4.982 4.320 0.003 0.000 0.263 135 K C 0.319 176.887 176.600 -0.053 0.000 0.965 135 K CA -0.632 55.676 56.287 0.036 0.000 0.868 135 K CB 1.892 34.401 32.500 0.014 0.000 1.083 135 K HN 0.806 nan 8.250 nan 0.000 0.443 136 G N 1.155 109.861 108.800 -0.157 0.000 2.735 136 G HA2 0.557 4.519 3.960 0.003 0.000 0.301 136 G HA3 0.557 4.519 3.960 0.003 0.000 0.301 136 G C -1.290 173.231 174.900 -0.632 0.000 1.279 136 G CA -0.585 44.065 45.100 -0.749 0.000 1.019 136 G HN 0.510 nan 8.290 nan 0.000 0.497 137 R N -1.122 118.946 120.500 -0.720 0.000 2.750 137 R HA 0.683 5.025 4.340 0.003 0.000 0.281 137 R C -1.720 174.428 176.300 -0.253 0.000 0.972 137 R CA -0.475 55.460 56.100 -0.275 0.000 0.912 137 R CB 2.321 32.615 30.300 -0.011 0.000 1.187 137 R HN 0.367 nan 8.270 nan 0.000 0.464 138 V N 2.201 122.094 119.914 -0.035 0.000 2.760 138 V HA 0.511 4.633 4.120 0.003 0.000 0.309 138 V C -0.747 175.382 176.094 0.057 0.000 1.077 138 V CA -0.754 61.606 62.300 0.101 0.000 0.910 138 V CB 2.093 34.072 31.823 0.259 0.000 1.008 138 V HN 1.006 nan 8.190 nan 0.000 0.424 139 T N 0.324 114.902 114.554 0.040 0.000 2.912 139 T HA 0.966 5.318 4.350 0.003 0.000 0.299 139 T C -0.185 174.440 174.700 -0.125 0.000 1.052 139 T CA -0.332 61.724 62.100 -0.073 0.000 0.996 139 T CB 2.149 70.939 68.868 -0.131 0.000 1.070 139 T HN 1.504 nan 8.240 nan 0.000 0.465 140 G N 0.046 108.683 108.800 -0.271 0.000 2.356 140 G HA2 0.419 4.381 3.960 0.003 0.000 0.294 140 G HA3 0.419 4.381 3.960 0.003 0.000 0.294 140 G C -1.056 173.641 174.900 -0.340 0.000 1.423 140 G CA -0.880 44.049 45.100 -0.285 0.000 0.806 140 G HN 0.670 nan 8.290 nan 0.000 0.527 141 W N 0.951 122.289 121.300 0.064 0.000 3.239 141 W HA 0.333 4.994 4.660 0.003 0.000 0.348 141 W C 1.278 177.830 176.519 0.056 0.000 1.183 141 W CA -0.133 57.241 57.345 0.047 0.000 1.819 141 W CB 0.588 30.076 29.460 0.045 0.000 1.091 141 W HN 0.823 nan 8.180 nan 0.000 0.629 142 G N 1.542 110.471 108.800 0.215 0.000 2.750 142 G HA2 -0.080 3.882 3.960 0.003 0.000 0.250 142 G HA3 -0.080 3.882 3.960 0.003 0.000 0.250 142 G C 0.171 175.153 174.900 0.136 0.000 1.230 142 G CA -0.392 44.808 45.100 0.166 0.000 0.883 142 G HN 0.167 nan 8.290 nan 0.000 0.573 143 N N -0.892 117.882 118.700 0.123 0.000 2.441 143 N HA 0.094 4.836 4.740 0.003 0.000 0.251 143 N C 1.082 176.648 175.510 0.094 0.000 1.242 143 N CA -0.183 52.931 53.050 0.107 0.000 0.898 143 N CB 1.038 39.591 38.487 0.109 0.000 1.100 143 N HN 0.425 nan 8.380 nan 0.000 0.443 144 R N 0.937 121.487 120.500 0.083 0.000 2.317 144 R HA 0.174 4.516 4.340 0.003 0.000 0.208 144 R C 0.470 176.813 176.300 0.070 0.000 0.914 144 R CA 0.390 56.532 56.100 0.071 0.000 1.060 144 R CB 0.283 30.620 30.300 0.062 0.000 1.015 144 R HN 0.482 nan 8.270 nan 0.000 0.498 145 R N 0.144 120.691 120.500 0.079 0.000 2.728 145 R HA 0.114 4.456 4.340 0.003 0.000 0.274 145 R C -1.427 174.931 176.300 0.097 0.000 1.030 145 R CA -0.611 55.536 56.100 0.078 0.000 0.876 145 R CB 1.443 31.785 30.300 0.070 0.000 1.259 145 R HN 0.027 nan 8.270 nan 0.000 0.468 146 E N 1.716 121.974 120.200 0.097 0.000 2.159 146 E HA 0.047 4.399 4.350 0.003 0.000 0.272 146 E C -0.394 176.327 176.600 0.202 0.000 1.138 146 E CA 0.221 56.701 56.400 0.132 0.000 0.915 146 E CB 0.744 30.491 29.700 0.078 0.000 1.028 146 E HN 0.414 nan 8.360 nan 0.000 0.423 147 T N 1.038 115.747 114.554 0.257 0.000 3.176 147 T HA 0.220 4.572 4.350 0.003 0.000 0.301 147 T C -0.148 174.756 174.700 0.340 0.000 1.115 147 T CA -0.539 61.694 62.100 0.221 0.000 1.027 147 T CB -0.186 68.758 68.868 0.126 0.000 1.063 147 T HN 0.570 nan 8.240 nan 0.000 0.669 148 W N 1.043 122.358 121.300 0.024 0.000 0.789 148 W HA 0.296 4.958 4.660 0.003 0.000 0.159 148 W C 0.869 177.399 176.519 0.018 0.000 0.670 148 W CA -0.833 56.525 57.345 0.020 0.000 0.759 148 W CB -0.227 29.245 29.460 0.021 0.000 0.748 148 W HN 0.768 nan 8.180 nan 0.000 0.369 149 E N -0.284 119.939 120.200 0.039 0.000 3.339 149 E HA -0.328 4.024 4.350 0.003 0.000 0.276 149 E C 0.786 177.415 176.600 0.047 0.000 0.873 149 E CA 1.813 58.237 56.400 0.040 0.000 0.849 149 E CB -0.675 29.046 29.700 0.035 0.000 1.429 149 E HN 0.212 nan 8.360 nan 0.000 0.468 150 V N 0.416 120.361 119.914 0.052 0.000 2.878 150 V HA -0.087 4.036 4.120 0.003 0.000 0.250 150 V C 1.159 177.296 176.094 0.072 0.000 1.075 150 V CA 1.738 64.075 62.300 0.061 0.000 1.096 150 V CB 0.018 31.878 31.823 0.062 0.000 0.724 150 V HN 0.311 nan 8.190 nan 0.000 0.467 151 Q N 1.820 121.663 119.800 0.072 0.000 2.282 151 Q HA 0.474 4.816 4.340 0.003 0.000 0.260 151 Q C -2.839 173.217 176.000 0.093 0.000 0.964 151 Q CA -2.309 53.549 55.803 0.092 0.000 0.880 151 Q CB 1.761 30.555 28.738 0.093 0.000 1.286 151 Q HN 0.157 nan 8.270 nan 0.000 0.445 152 P HA 0.077 nan 4.420 nan 0.000 0.282 152 P C 0.022 177.409 177.300 0.146 0.000 1.249 152 P CA -0.379 62.786 63.100 0.108 0.000 0.806 152 P CB 1.548 33.303 31.700 0.091 0.000 0.984 153 S N 1.273 117.032 115.700 0.099 0.000 2.395 153 S HA 0.035 4.507 4.470 0.003 0.000 0.225 153 S C 1.107 175.767 174.600 0.101 0.000 1.027 153 S CA 0.347 58.597 58.200 0.084 0.000 0.965 153 S CB -0.334 62.894 63.200 0.046 0.000 0.812 153 S HN 0.409 nan 8.310 nan 0.000 0.482 154 V N 1.589 121.533 119.914 0.051 0.000 2.919 154 V HA 0.565 4.687 4.120 0.003 0.000 0.316 154 V C -0.450 175.577 176.094 -0.111 0.000 1.077 154 V CA -1.441 60.798 62.300 -0.100 0.000 0.977 154 V CB 1.792 33.468 31.823 -0.245 0.000 1.039 154 V HN 0.430 nan 8.190 nan 0.000 0.441 155 L N 4.710 125.753 121.223 -0.300 0.000 2.506 155 L HA 0.241 4.583 4.340 0.003 0.000 0.281 155 L C 0.041 176.699 176.870 -0.353 0.000 1.228 155 L CA 0.953 55.409 54.840 -0.639 0.000 0.850 155 L CB 0.391 42.090 42.059 -0.600 0.000 1.110 155 L HN 0.701 nan 8.230 nan 0.000 0.496 156 Q N 3.942 123.541 119.800 -0.334 0.000 2.351 156 Q HA 0.693 5.035 4.340 0.003 0.000 0.273 156 Q C -1.160 174.765 176.000 -0.124 0.000 1.077 156 Q CA -0.818 54.892 55.803 -0.155 0.000 0.843 156 Q CB 2.219 30.905 28.738 -0.087 0.000 1.367 156 Q HN 0.530 nan 8.270 nan 0.000 0.449 157 V N -1.072 118.810 119.914 -0.052 0.000 2.823 157 V HA 0.846 4.968 4.120 0.003 0.000 0.312 157 V C -0.460 175.649 176.094 0.025 0.000 1.072 157 V CA -0.939 61.348 62.300 -0.020 0.000 0.937 157 V CB 2.104 33.922 31.823 -0.009 0.000 1.013 157 V HN 0.505 nan 8.190 nan 0.000 0.430 158 V N 2.161 122.102 119.914 0.045 0.000 2.882 158 V HA 0.487 4.610 4.120 0.003 0.000 0.295 158 V C -1.533 174.606 176.094 0.074 0.000 1.273 158 V CA -0.432 61.918 62.300 0.083 0.000 0.949 158 V CB 2.491 34.382 31.823 0.112 0.000 1.071 158 V HN 1.018 nan 8.190 nan 0.000 0.432 159 N N 6.339 125.095 118.700 0.093 0.000 2.425 159 N HA 0.700 5.442 4.740 0.003 0.000 0.268 159 N C -1.160 174.395 175.510 0.075 0.000 0.991 159 N CA -0.181 52.906 53.050 0.062 0.000 0.931 159 N CB 2.029 40.565 38.487 0.082 0.000 1.130 159 N HN 0.531 nan 8.380 nan 0.000 0.493 160 L N 2.706 123.936 121.223 0.012 0.000 2.388 160 L HA 0.566 4.908 4.340 0.003 0.000 0.264 160 L C -2.393 174.432 176.870 -0.076 0.000 0.998 160 L CA -2.008 52.773 54.840 -0.099 0.000 0.817 160 L CB 2.944 45.014 42.059 0.018 0.000 1.338 160 L HN 0.241 nan 8.230 nan 0.000 0.414 161 P HA 0.230 nan 4.420 nan 0.000 0.278 161 P C -0.778 176.449 177.300 -0.123 0.000 1.238 161 P CA -0.334 62.676 63.100 -0.149 0.000 0.794 161 P CB 1.004 32.578 31.700 -0.210 0.000 0.955 162 L N 2.091 123.257 121.223 -0.094 0.000 2.417 162 L HA 0.270 4.612 4.340 0.003 0.000 0.268 162 L C 0.572 177.309 176.870 -0.223 0.000 1.158 162 L CA -0.463 54.259 54.840 -0.197 0.000 0.819 162 L CB 0.591 42.505 42.059 -0.242 0.000 1.112 162 L HN 0.137 nan 8.230 nan 0.000 0.458 163 V N 0.985 120.731 119.914 -0.279 0.000 2.881 163 V HA 0.281 4.403 4.120 0.003 0.000 0.316 163 V C -0.284 175.661 176.094 -0.248 0.000 1.070 163 V CA -0.981 61.125 62.300 -0.324 0.000 0.976 163 V CB 2.021 33.499 31.823 -0.576 0.000 1.038 163 V HN 0.706 nan 8.190 nan 0.000 0.446 164 E N 2.588 122.665 120.200 -0.205 0.000 2.366 164 E HA 0.169 4.521 4.350 0.003 0.000 0.266 164 E C 0.792 177.324 176.600 -0.114 0.000 1.051 164 E CA -0.482 55.836 56.400 -0.136 0.000 0.884 164 E CB 0.803 30.442 29.700 -0.102 0.000 1.006 164 E HN 0.577 nan 8.360 nan 0.000 0.417 165 R N 2.123 122.587 120.500 -0.059 0.000 2.097 165 R HA -0.144 4.198 4.340 0.003 0.000 0.236 165 R C -0.829 175.480 176.300 0.014 0.000 1.135 165 R CA 2.040 58.137 56.100 -0.006 0.000 0.934 165 R CB -1.212 29.104 30.300 0.026 0.000 0.846 165 R HN 0.383 nan 8.270 nan 0.000 0.431 166 P HA -0.090 nan 4.420 nan 0.000 0.220 166 P C 1.179 178.494 177.300 0.025 0.000 1.148 166 P CA 0.940 64.053 63.100 0.022 0.000 0.803 166 P CB 0.049 31.755 31.700 0.010 0.000 0.782 167 V N -0.750 119.155 119.914 -0.014 0.000 2.407 167 V HA -0.199 3.923 4.120 0.003 0.000 0.245 167 V C 2.665 178.769 176.094 0.018 0.000 1.041 167 V CA 1.650 63.941 62.300 -0.016 0.000 1.040 167 V CB -1.450 30.321 31.823 -0.086 0.000 0.671 167 V HN 0.165 nan 8.190 nan 0.000 0.455 168 c N -0.007 118.566 118.600 -0.046 0.000 2.393 168 c HA -0.231 4.341 4.570 0.003 0.000 0.276 168 c C 2.822 177.075 174.090 0.273 0.000 1.215 168 c CA 1.717 58.078 56.329 0.053 0.000 1.743 168 c CB -0.870 41.644 42.510 0.007 0.000 2.044 168 c HN 0.549 nan 8.230 nan 0.000 0.464 169 K N 0.669 121.189 120.400 0.201 0.000 2.103 169 K HA -0.126 4.196 4.320 0.003 0.000 0.207 169 K C 1.829 178.522 176.600 0.154 0.000 1.048 169 K CA 1.691 58.086 56.287 0.180 0.000 0.930 169 K CB -0.247 32.321 32.500 0.113 0.000 0.716 169 K HN 0.482 nan 8.250 nan 0.000 0.444 170 A N -0.141 122.762 122.820 0.138 0.000 2.251 170 A HA -0.002 4.320 4.320 0.003 0.000 0.209 170 A C 1.652 179.323 177.584 0.145 0.000 1.187 170 A CA 0.949 53.056 52.037 0.117 0.000 0.823 170 A CB -0.195 18.859 19.000 0.090 0.000 0.846 170 A HN 0.381 nan 8.150 nan 0.000 0.486 171 S N -2.025 113.804 115.700 0.215 0.000 2.575 171 S HA 0.225 4.697 4.470 0.003 0.000 0.215 171 S C 0.539 175.247 174.600 0.180 0.000 0.966 171 S CA 0.554 58.886 58.200 0.220 0.000 0.911 171 S CB -0.133 63.286 63.200 0.365 0.000 0.780 171 S HN 0.319 nan 8.310 nan 0.000 0.514 172 T N 0.319 114.977 114.554 0.174 0.000 2.868 172 T HA 0.465 4.817 4.350 0.003 0.000 0.306 172 T C -0.063 174.682 174.700 0.076 0.000 1.224 172 T CA -0.813 61.365 62.100 0.131 0.000 1.012 172 T CB 1.567 70.549 68.868 0.189 0.000 1.221 172 T HN 0.142 nan 8.240 nan 0.000 0.499 173 R N 1.292 121.812 120.500 0.033 0.000 2.290 173 R HA 0.284 4.626 4.340 0.003 0.000 0.197 173 R C 0.396 176.675 176.300 -0.036 0.000 0.913 173 R CA -0.036 56.063 56.100 -0.001 0.000 1.040 173 R CB -0.006 30.283 30.300 -0.017 0.000 0.992 173 R HN 0.448 nan 8.270 nan 0.000 0.500 174 I N 1.852 122.388 120.570 -0.057 0.000 2.754 174 I HA -0.048 4.124 4.170 0.003 0.000 0.285 174 I C 1.081 177.149 176.117 -0.082 0.000 1.166 174 I CA 0.093 61.310 61.300 -0.139 0.000 1.417 174 I CB 0.444 38.264 38.000 -0.301 0.000 1.382 174 I HN -0.088 nan 8.210 nan 0.000 0.588 175 R N 6.164 126.602 120.500 -0.103 0.000 2.441 175 R HA 0.183 4.525 4.340 0.003 0.000 0.300 175 R C -0.603 175.671 176.300 -0.043 0.000 1.284 175 R CA -0.688 55.374 56.100 -0.064 0.000 1.069 175 R CB -0.200 30.052 30.300 -0.081 0.000 1.087 175 R HN 0.392 nan 8.270 nan 0.000 0.519 176 I N 3.047 123.626 120.570 0.014 0.000 2.754 176 I HA -0.013 4.159 4.170 0.003 0.000 0.285 176 I C 0.987 177.150 176.117 0.076 0.000 1.166 176 I CA 0.780 62.128 61.300 0.081 0.000 1.417 176 I CB 1.411 39.505 38.000 0.156 0.000 1.382 176 I HN 0.654 nan 8.210 nan 0.000 0.588 177 T N 0.454 115.068 114.554 0.100 0.000 2.907 177 T HA 0.374 4.726 4.350 0.003 0.000 0.290 177 T C 0.476 175.241 174.700 0.108 0.000 1.066 177 T CA -0.765 61.377 62.100 0.070 0.000 1.012 177 T CB 1.304 70.187 68.868 0.025 0.000 1.184 177 T HN 0.539 nan 8.240 nan 0.000 0.522 178 D N 0.701 121.144 120.400 0.072 0.000 2.310 178 D HA -0.081 4.561 4.640 0.003 0.000 0.212 178 D C 0.830 177.178 176.300 0.079 0.000 0.965 178 D CA 0.697 54.741 54.000 0.072 0.000 0.879 178 D CB -0.013 40.792 40.800 0.008 0.000 0.921 178 D HN 0.485 nan 8.370 nan 0.000 0.510 179 N N 0.711 119.454 118.700 0.072 0.000 2.370 179 N HA 0.049 4.791 4.740 0.003 0.000 0.198 179 N C 0.545 176.167 175.510 0.186 0.000 1.156 179 N CA 0.235 53.339 53.050 0.090 0.000 0.839 179 N CB 0.292 38.784 38.487 0.008 0.000 0.989 179 N HN 0.450 nan 8.380 nan 0.000 0.468 180 M N -1.290 118.447 119.600 0.228 0.000 2.569 180 M HA 0.637 5.119 4.480 0.003 0.000 0.279 180 M C -1.584 174.837 176.300 0.203 0.000 1.253 180 M CA -1.120 54.274 55.300 0.158 0.000 0.867 180 M CB 2.338 35.075 32.600 0.228 0.000 1.727 180 M HN -0.152 nan 8.290 nan 0.000 0.467 181 F N -0.065 119.958 119.950 0.123 0.000 2.643 181 F HA 0.937 5.466 4.527 0.003 0.000 0.314 181 F C -1.041 174.576 175.800 -0.305 0.000 1.096 181 F CA -1.341 56.616 58.000 -0.070 0.000 0.953 181 F CB 0.814 39.708 39.000 -0.176 0.000 1.345 181 F HN 1.115 nan 8.300 nan 0.000 0.468 182 c N 1.269 119.743 118.600 -0.210 0.000 2.848 182 c HA 1.045 5.617 4.570 0.003 0.000 0.317 182 c C -0.671 173.259 174.090 -0.266 0.000 1.260 182 c CA -0.175 55.766 56.329 -0.646 0.000 1.656 182 c CB 0.947 42.630 42.510 -1.379 0.000 2.174 182 c HN 1.798 nan 8.230 nan 0.000 0.479 183 A N 0.924 123.630 122.820 -0.190 0.000 2.555 183 A HA 0.670 4.992 4.320 0.003 0.000 0.297 183 A C -1.585 176.008 177.584 0.014 0.000 1.060 183 A CA -0.434 51.517 52.037 -0.144 0.000 0.710 183 A CB 0.399 19.274 19.000 -0.208 0.000 1.282 183 A HN 0.917 nan 8.150 nan 0.000 0.399 184 Y N 1.516 121.935 120.300 0.198 0.000 2.397 184 Y HA 0.238 4.790 4.550 0.003 0.000 0.335 184 Y C 1.591 177.635 175.900 0.240 0.000 1.213 184 Y CA 0.312 58.510 58.100 0.164 0.000 1.391 184 Y CB 0.936 39.458 38.460 0.105 0.000 1.293 184 Y HN 0.739 nan 8.280 nan 0.000 0.557 185 K N 1.200 121.819 120.400 0.364 0.000 2.418 185 K HA 0.005 4.327 4.320 0.003 0.000 0.195 185 K C 0.025 176.735 176.600 0.184 0.000 1.035 185 K CA 0.100 56.560 56.287 0.289 0.000 1.003 185 K CB 0.053 32.678 32.500 0.208 0.000 0.793 185 K HN 0.583 nan 8.250 nan 0.000 0.494 186 K N 1.306 121.527 120.400 -0.299 0.000 6.851 186 K HA -0.247 4.075 4.320 0.003 0.000 0.589 186 K C -0.502 175.858 176.600 -0.400 0.000 2.565 186 K CA 0.952 56.908 56.287 -0.550 0.000 1.986 186 K CB 0.087 31.867 32.500 -1.200 0.000 1.916 186 K HN 0.211 nan 8.250 nan 0.000 0.280 187 R N 0.057 120.453 120.500 -0.173 0.000 2.939 187 R HA 0.791 5.133 4.340 0.003 0.000 0.254 187 R C -0.175 176.254 176.300 0.214 0.000 1.123 187 R CA -0.572 55.573 56.100 0.074 0.000 1.020 187 R CB 2.121 32.449 30.300 0.046 0.000 1.206 187 R HN 0.824 nan 8.270 nan 0.000 0.491 188 G N 0.808 109.746 108.800 0.231 0.000 2.307 188 G HA2 0.264 4.226 3.960 0.003 0.000 0.348 188 G HA3 0.264 4.226 3.960 0.003 0.000 0.348 188 G C -2.031 172.985 174.900 0.194 0.000 1.603 188 G CA -0.676 44.555 45.100 0.219 0.000 0.961 188 G HN 0.547 nan 8.290 nan 0.000 0.686 189 D N -0.866 119.628 120.400 0.156 0.000 2.798 189 D HA 0.678 5.320 4.640 0.003 0.000 0.265 189 D C 0.225 176.607 176.300 0.137 0.000 1.223 189 D CA 0.617 54.706 54.000 0.149 0.000 0.743 189 D CB 1.473 42.335 40.800 0.103 0.000 1.276 189 D HN 1.234 nan 8.370 nan 0.000 0.421 190 A N 0.189 123.097 122.820 0.146 0.000 2.332 190 A HA 0.670 4.992 4.320 0.003 0.000 0.258 190 A C 0.193 177.830 177.584 0.089 0.000 1.087 190 A CA -0.089 52.023 52.037 0.126 0.000 0.802 190 A CB 0.641 19.713 19.000 0.119 0.000 1.042 190 A HN 0.652 nan 8.150 nan 0.000 0.489 191 c N -0.350 118.307 118.600 0.096 0.000 3.311 191 c HA 0.588 5.160 4.570 0.003 0.000 0.366 191 c C -0.670 173.490 174.090 0.117 0.000 1.694 191 c CA -0.461 55.925 56.329 0.096 0.000 1.244 191 c CB 0.965 43.532 42.510 0.094 0.000 2.038 191 c HN 1.003 nan 8.230 nan 0.000 0.436 192 E N 0.977 121.255 120.200 0.130 0.000 2.415 192 E HA 0.408 4.760 4.350 0.003 0.000 0.263 192 E C 0.683 177.370 176.600 0.145 0.000 0.995 192 E CA 0.679 57.168 56.400 0.149 0.000 0.915 192 E CB 0.172 29.968 29.700 0.160 0.000 0.951 192 E HN 1.629 nan 8.360 nan 0.000 0.449 193 G N 3.286 112.180 108.800 0.156 0.000 2.159 193 G HA2 -0.211 3.751 3.960 0.003 0.000 0.227 193 G HA3 -0.211 3.751 3.960 0.003 0.000 0.227 193 G C 0.222 175.229 174.900 0.179 0.000 0.986 193 G CA 0.155 45.350 45.100 0.158 0.000 0.651 193 G HN 0.630 nan 8.290 nan 0.000 0.523 194 D N 0.148 120.647 120.400 0.166 0.000 2.392 194 D HA 0.185 4.827 4.640 0.003 0.000 0.206 194 D C 1.390 177.788 176.300 0.163 0.000 1.046 194 D CA 0.706 54.802 54.000 0.160 0.000 0.865 194 D CB 0.363 41.245 40.800 0.136 0.000 0.969 194 D HN 0.325 nan 8.370 nan 0.000 0.509 195 S N -0.605 115.195 115.700 0.166 0.000 2.573 195 S HA 0.229 4.701 4.470 0.003 0.000 0.297 195 S C 1.502 176.166 174.600 0.107 0.000 1.280 195 S CA 1.278 59.576 58.200 0.163 0.000 1.061 195 S CB 0.381 63.735 63.200 0.258 0.000 0.812 195 S HN 0.514 nan 8.310 nan 0.000 0.500 196 G N 3.273 112.133 108.800 0.100 0.000 2.358 196 G HA2 -0.198 3.764 3.960 0.003 0.000 0.224 196 G HA3 -0.198 3.764 3.960 0.003 0.000 0.224 196 G C 0.631 175.631 174.900 0.167 0.000 1.073 196 G CA 0.193 45.356 45.100 0.105 0.000 0.635 196 G HN 1.377 nan 8.290 nan 0.000 0.509 197 G N 2.177 111.089 108.800 0.185 0.000 2.647 197 G HA2 0.435 4.397 3.960 0.003 0.000 0.234 197 G HA3 0.435 4.397 3.960 0.003 0.000 0.234 197 G C -1.464 173.579 174.900 0.240 0.000 1.252 197 G CA 0.511 45.734 45.100 0.206 0.000 0.846 197 G HN 0.537 nan 8.290 nan 0.000 0.589 198 P HA 0.324 nan 4.420 nan 0.000 0.279 198 P C -1.212 176.259 177.300 0.285 0.000 1.252 198 P CA -0.543 62.699 63.100 0.236 0.000 0.811 198 P CB 1.219 33.017 31.700 0.164 0.000 1.035 199 F N 2.993 123.017 119.950 0.123 0.000 2.513 199 F HA 0.392 4.921 4.527 0.003 0.000 0.358 199 F C -0.863 174.972 175.800 0.059 0.000 1.118 199 F CA -0.768 57.272 58.000 0.066 0.000 1.037 199 F CB 0.761 39.724 39.000 -0.060 0.000 1.276 199 F HN 0.159 nan 8.300 nan 0.000 0.446 200 V N 3.771 123.564 119.914 -0.201 0.000 2.815 200 V HA 0.698 4.820 4.120 0.003 0.000 0.314 200 V C -0.659 175.384 176.094 -0.085 0.000 1.064 200 V CA -0.881 61.384 62.300 -0.058 0.000 0.952 200 V CB 2.080 33.890 31.823 -0.022 0.000 1.020 200 V HN 0.753 nan 8.190 nan 0.000 0.439 201 M N 3.179 122.798 119.600 0.032 0.000 2.326 201 M HA 0.489 4.971 4.480 0.003 0.000 0.306 201 M C -0.666 175.547 176.300 -0.146 0.000 1.054 201 M CA -0.488 54.770 55.300 -0.069 0.000 0.922 201 M CB 2.437 34.986 32.600 -0.085 0.000 1.632 201 M HN 0.793 nan 8.290 nan 0.000 0.436 202 K N 2.044 122.152 120.400 -0.487 0.000 2.250 202 K HA 0.245 4.567 4.320 0.003 0.000 0.280 202 K C 0.486 176.828 176.600 -0.430 0.000 1.098 202 K CA -0.084 55.736 56.287 -0.778 0.000 0.916 202 K CB 1.050 32.636 32.500 -1.524 0.000 1.209 202 K HN 0.797 nan 8.250 nan 0.000 0.461 203 S N 3.969 119.520 115.700 -0.248 0.000 2.227 203 S HA -0.168 4.304 4.470 0.003 0.000 0.173 203 S C -0.062 174.418 174.600 -0.200 0.000 1.372 203 S CA 0.891 58.962 58.200 -0.214 0.000 2.325 203 S CB -0.360 62.735 63.200 -0.175 0.000 0.475 203 S HN 0.977 nan 8.310 nan 0.000 0.351 204 N N 1.754 120.443 118.700 -0.018 0.000 2.862 204 N HA -0.246 4.496 4.740 0.003 0.000 0.315 204 N C -0.469 175.047 175.510 0.011 0.000 1.129 204 N CA 0.821 53.880 53.050 0.015 0.000 0.806 204 N CB -1.319 37.201 38.487 0.054 0.000 1.009 204 N HN 0.571 nan 8.380 nan 0.000 0.601 205 N N 0.595 119.277 118.700 -0.029 0.000 3.221 205 N HA -0.188 4.554 4.740 0.003 0.000 0.212 205 N C -0.207 175.262 175.510 -0.070 0.000 1.966 205 N CA 0.816 53.824 53.050 -0.069 0.000 1.074 205 N CB 0.005 38.469 38.487 -0.038 0.000 1.541 205 N HN 0.523 nan 8.380 nan 0.000 0.499 206 R N -1.031 119.452 120.500 -0.028 0.000 2.643 206 R HA 0.311 4.653 4.340 0.003 0.000 0.272 206 R C -0.739 175.527 176.300 -0.056 0.000 0.995 206 R CA -0.687 55.417 56.100 0.007 0.000 1.032 206 R CB 0.813 31.116 30.300 0.005 0.000 1.126 206 R HN 0.184 nan 8.270 nan 0.000 0.505 207 W N 1.455 122.719 121.300 -0.059 0.000 2.335 207 W HA 0.308 4.971 4.660 0.004 0.000 0.307 207 W C -0.565 175.752 176.519 -0.337 0.000 1.117 207 W CA -0.164 57.102 57.345 -0.131 0.000 1.228 207 W CB 0.550 29.904 29.460 -0.176 0.000 1.240 207 W HN 0.398 nan 8.180 nan 0.000 0.468 208 Y N 0.885 121.165 120.300 -0.033 0.000 2.528 208 Y HA 0.288 4.840 4.550 0.003 0.000 0.335 208 Y C 0.168 176.009 175.900 -0.098 0.000 1.093 208 Y CA -1.484 56.566 58.100 -0.084 0.000 1.134 208 Y CB 1.589 40.012 38.460 -0.060 0.000 1.253 208 Y HN 0.288 nan 8.280 nan 0.000 0.478 209 Q N 2.190 122.027 119.800 0.062 0.000 2.421 209 Q HA 0.248 4.590 4.340 0.003 0.000 0.242 209 Q C -0.067 176.049 176.000 0.194 0.000 1.024 209 Q CA -0.393 55.444 55.803 0.057 0.000 0.891 209 Q CB 0.544 29.293 28.738 0.019 0.000 1.222 209 Q HN 0.720 nan 8.270 nan 0.000 0.483 210 M N 1.561 121.315 119.600 0.255 0.000 2.435 210 M HA 0.282 4.764 4.480 0.003 0.000 0.265 210 M C 0.768 177.313 176.300 0.408 0.000 1.104 210 M CA 0.639 56.107 55.300 0.279 0.000 1.140 210 M CB 0.120 32.834 32.600 0.190 0.000 1.372 210 M HN 0.592 nan 8.290 nan 0.000 0.456 211 G N 0.170 109.252 108.800 0.470 0.000 2.682 211 G HA2 0.696 4.658 3.960 0.003 0.000 0.290 211 G HA3 0.696 4.658 3.960 0.003 0.000 0.290 211 G C -1.572 173.520 174.900 0.321 0.000 1.425 211 G CA -0.697 44.616 45.100 0.354 0.000 0.807 211 G HN 0.129 nan 8.290 nan 0.000 0.482 212 I N 0.584 121.304 120.570 0.250 0.000 2.436 212 I HA 0.290 4.463 4.170 0.003 0.000 0.289 212 I C -0.046 176.215 176.117 0.240 0.000 1.010 212 I CA -1.108 60.343 61.300 0.252 0.000 1.098 212 I CB 2.276 40.383 38.000 0.177 0.000 1.266 212 I HN 0.127 nan 8.210 nan 0.000 0.434 213 V N 5.112 125.176 119.914 0.251 0.000 2.434 213 V HA -0.046 4.076 4.120 0.003 0.000 0.281 213 V C 0.962 177.078 176.094 0.036 0.000 1.005 213 V CA 0.733 63.048 62.300 0.024 0.000 1.089 213 V CB 0.569 32.467 31.823 0.125 0.000 0.978 213 V HN 0.992 nan 8.190 nan 0.000 0.474 214 S N 5.651 121.290 115.700 -0.102 0.000 2.738 214 S HA 0.313 4.785 4.470 0.003 0.000 0.216 214 S C 0.225 174.962 174.600 0.228 0.000 0.968 214 S CA 0.122 58.424 58.200 0.171 0.000 0.879 214 S CB 0.452 63.766 63.200 0.189 0.000 0.837 214 S HN 0.878 nan 8.310 nan 0.000 0.622 215 W N -0.366 120.883 121.300 -0.084 0.000 2.874 215 W HA 0.618 5.280 4.660 0.003 0.000 0.403 215 W C -0.360 176.150 176.519 -0.015 0.000 1.144 215 W CA -0.429 56.869 57.345 -0.078 0.000 1.175 215 W CB 0.297 29.684 29.460 -0.122 0.000 1.483 215 W HN 0.563 nan 8.180 nan 0.000 0.591 216 G N 0.191 109.205 108.800 0.357 0.000 2.340 216 G HA2 0.439 4.401 3.960 0.003 0.000 0.299 216 G HA3 0.439 4.401 3.960 0.003 0.000 0.299 216 G C -2.069 173.007 174.900 0.293 0.000 1.291 216 G CA -0.845 44.358 45.100 0.172 0.000 0.841 216 G HN 0.535 nan 8.290 nan 0.000 0.500 220 c N 0.711 119.297 118.600 -0.023 0.000 3.370 220 c HA 0.826 5.398 4.570 0.003 0.000 0.190 220 c C 0.143 174.239 174.090 0.010 0.000 1.647 220 c CA -0.467 55.869 56.329 0.012 0.000 1.277 220 c CB -1.262 41.272 42.510 0.040 0.000 2.037 220 c HN 0.618 nan 8.230 nan 0.000 0.537 221 R N 0.390 120.865 120.500 -0.042 0.000 3.681 221 R HA 0.128 4.470 4.340 0.003 0.000 0.252 221 R C -1.998 174.243 176.300 -0.100 0.000 1.000 221 R CA -0.664 55.400 56.100 -0.061 0.000 1.056 221 R CB 0.578 30.834 30.300 -0.072 0.000 1.243 221 R HN 0.249 nan 8.270 nan 0.000 0.549 222 D N 0.781 121.140 120.400 -0.069 0.000 2.455 222 D HA 0.185 4.827 4.640 0.003 0.000 0.241 222 D C 1.346 177.568 176.300 -0.129 0.000 1.138 222 D CA 2.210 56.167 54.000 -0.072 0.000 0.877 222 D CB 1.161 41.944 40.800 -0.028 0.000 1.187 222 D HN 0.780 nan 8.370 nan 0.000 0.451 223 G N 1.856 110.543 108.800 -0.189 0.000 2.184 223 G HA2 -0.252 3.710 3.960 0.003 0.000 0.264 223 G HA3 -0.252 3.710 3.960 0.003 0.000 0.264 223 G C 0.317 174.958 174.900 -0.431 0.000 0.975 223 G CA 0.282 45.252 45.100 -0.215 0.000 0.642 223 G HN 0.418 nan 8.290 nan 0.000 0.536 224 K N -0.302 119.746 120.400 -0.586 0.000 2.259 224 K HA 0.720 5.042 4.320 0.003 0.000 0.249 224 K C -0.926 175.148 176.600 -0.877 0.000 0.942 224 K CA -0.706 55.268 56.287 -0.522 0.000 0.816 224 K CB 1.630 34.011 32.500 -0.198 0.000 1.155 224 K HN 0.185 nan 8.250 nan 0.000 0.428 225 Y N -1.081 119.219 120.300 0.001 0.000 2.524 225 Y HA 0.485 5.037 4.550 0.004 0.000 0.344 225 Y C 0.998 176.781 175.900 -0.196 0.000 1.012 225 Y CA -1.083 56.941 58.100 -0.126 0.000 1.068 225 Y CB 1.680 39.971 38.460 -0.282 0.000 1.249 225 Y HN 0.686 nan 8.280 nan 0.000 0.468 226 G N 1.093 109.859 108.800 -0.056 0.000 2.444 226 G HA2 0.462 4.424 3.960 0.003 0.000 0.268 226 G HA3 0.462 4.424 3.960 0.003 0.000 0.268 226 G C -1.442 173.124 174.900 -0.557 0.000 1.203 226 G CA -0.175 44.789 45.100 -0.227 0.000 0.835 226 G HN 0.323 nan 8.290 nan 0.000 0.543 227 F N -0.138 119.264 119.950 -0.914 0.000 2.492 227 F HA 0.606 5.135 4.527 0.003 0.000 0.327 227 F C -0.527 174.620 175.800 -1.089 0.000 1.079 227 F CA -0.513 56.898 58.000 -0.982 0.000 0.967 227 F CB 2.271 40.399 39.000 -1.452 0.000 1.169 227 F HN 0.325 nan 8.300 nan 0.000 0.472 228 Y N -0.160 119.821 120.300 -0.531 0.000 2.433 228 Y HA 0.358 4.910 4.550 0.003 0.000 0.337 228 Y C -0.005 175.554 175.900 -0.569 0.000 1.026 228 Y CA -1.304 56.445 58.100 -0.584 0.000 1.037 228 Y CB 1.878 39.708 38.460 -1.050 0.000 1.245 228 Y HN 0.446 nan 8.280 nan 0.000 0.443 229 T N 2.628 117.127 114.554 -0.091 0.000 2.928 229 T HA -0.057 4.295 4.350 0.003 0.000 0.305 229 T C -0.094 174.613 174.700 0.012 0.000 1.035 229 T CA 0.008 62.113 62.100 0.007 0.000 1.145 229 T CB 0.027 68.952 68.868 0.095 0.000 0.963 229 T HN 0.481 nan 8.240 nan 0.000 0.545 230 H N 4.009 123.101 119.070 0.036 0.000 3.118 230 H HA 0.186 4.744 4.556 0.004 0.000 0.266 230 H C 1.121 176.580 175.328 0.218 0.000 1.465 230 H CA -0.589 55.594 56.048 0.225 0.000 1.460 230 H CB -0.326 29.580 29.762 0.241 0.000 1.661 230 H HN 0.401 nan 8.280 nan 0.000 0.516 231 V N 5.275 125.424 119.914 0.392 0.000 2.278 231 V HA -0.332 3.790 4.120 0.003 0.000 0.251 231 V C 2.232 178.542 176.094 0.361 0.000 1.062 231 V CA 2.127 64.626 62.300 0.331 0.000 1.038 231 V CB -0.888 31.105 31.823 0.282 0.000 0.646 231 V HN 0.599 nan 8.190 nan 0.000 0.447 232 F N 1.141 121.316 119.950 0.374 0.000 2.202 232 F HA -0.173 4.356 4.527 0.003 0.000 0.301 232 F C 2.488 178.401 175.800 0.189 0.000 1.082 232 F CA 1.585 59.753 58.000 0.279 0.000 1.313 232 F CB -0.244 38.926 39.000 0.283 0.000 1.024 232 F HN 0.011 nan 8.300 nan 0.000 0.495 233 R N 0.197 120.707 120.500 0.017 0.000 2.189 233 R HA 0.028 4.370 4.340 0.003 0.000 0.218 233 R C 1.920 178.128 176.300 -0.153 0.000 1.074 233 R CA 0.923 56.865 56.100 -0.264 0.000 0.991 233 R CB -0.704 29.414 30.300 -0.302 0.000 0.883 233 R HN 0.386 nan 8.270 nan 0.000 0.457 234 L N 0.125 121.344 121.223 -0.006 0.000 2.640 234 L HA 0.150 4.493 4.340 0.003 0.000 0.230 234 L C 2.196 179.155 176.870 0.148 0.000 1.123 234 L CA -0.022 54.881 54.840 0.105 0.000 0.900 234 L CB -0.095 42.056 42.059 0.153 0.000 1.146 234 L HN 0.019 nan 8.230 nan 0.000 0.484 235 K N 1.199 121.607 120.400 0.013 0.000 2.059 235 K HA -0.255 4.067 4.320 0.003 0.000 0.212 235 K C 1.853 178.450 176.600 -0.006 0.000 1.050 235 K CA 1.680 57.966 56.287 -0.001 0.000 0.927 235 K CB 0.162 32.614 32.500 -0.080 0.000 0.714 235 K HN -0.038 nan 8.250 nan 0.000 0.447 236 K N -0.646 119.739 120.400 -0.024 0.000 2.360 236 K HA -0.149 4.173 4.320 0.003 0.000 0.201 236 K C 1.288 177.919 176.600 0.052 0.000 1.046 236 K CA 1.150 57.432 56.287 -0.007 0.000 0.945 236 K CB -0.285 32.208 32.500 -0.012 0.000 0.750 236 K HN 0.470 nan 8.250 nan 0.000 0.464 237 W N 0.042 121.306 121.300 -0.060 0.000 2.588 237 W HA 0.142 4.804 4.660 0.003 0.000 0.277 237 W C 1.227 177.676 176.519 -0.116 0.000 1.221 237 W CA 0.368 57.674 57.345 -0.066 0.000 1.355 237 W CB 0.073 29.533 29.460 -0.001 0.000 1.083 237 W HN -0.109 nan 8.180 nan 0.000 0.581 238 I N 1.014 121.551 120.570 -0.055 0.000 2.127 238 I HA -0.396 3.776 4.170 0.003 0.000 0.241 238 I C 2.488 178.331 176.117 -0.458 0.000 1.075 238 I CA 1.827 62.941 61.300 -0.311 0.000 1.334 238 I CB -1.008 36.944 38.000 -0.080 0.000 1.040 238 I HN 0.093 nan 8.210 nan 0.000 0.405 239 Q N 0.798 120.432 119.800 -0.277 0.000 2.014 239 Q HA -0.294 4.048 4.340 0.003 0.000 0.207 239 Q C 2.279 178.090 176.000 -0.314 0.000 0.993 239 Q CA 1.979 57.630 55.803 -0.254 0.000 0.850 239 Q CB -0.288 28.367 28.738 -0.138 0.000 0.916 239 Q HN 0.384 nan 8.270 nan 0.000 0.417 240 K N 0.752 120.970 120.400 -0.304 0.000 2.360 240 K HA -0.112 4.210 4.320 0.003 0.000 0.201 240 K C 1.774 178.112 176.600 -0.436 0.000 1.046 240 K CA 1.097 57.206 56.287 -0.297 0.000 0.945 240 K CB 0.124 32.505 32.500 -0.198 0.000 0.750 240 K HN 0.231 nan 8.250 nan 0.000 0.464 241 V N -1.429 118.070 119.914 -0.691 0.000 3.471 241 V HA 0.099 4.221 4.120 0.003 0.000 0.258 241 V C 1.474 177.117 176.094 -0.752 0.000 1.192 241 V CA 0.462 62.282 62.300 -0.800 0.000 1.116 241 V CB -0.040 31.094 31.823 -1.149 0.000 0.792 241 V HN 0.204 nan 8.190 nan 0.000 0.459 242 I N 0.515 120.640 120.570 -0.741 0.000 2.852 242 I HA 0.084 4.256 4.170 0.003 0.000 0.264 242 I C 1.666 177.603 176.117 -0.301 0.000 1.179 242 I CA 0.821 61.714 61.300 -0.679 0.000 1.480 242 I CB 0.010 37.517 38.000 -0.821 0.000 1.111 242 I HN 0.360 nan 8.210 nan 0.000 0.441 243 D N 0.677 120.922 120.400 -0.258 0.000 2.685 243 D HA 0.125 4.767 4.640 0.003 0.000 0.257 243 D C 1.572 177.808 176.300 -0.108 0.000 1.472 243 D CA 0.634 54.549 54.000 -0.142 0.000 1.125 243 D CB 0.170 40.895 40.800 -0.124 0.000 0.969 243 D HN 0.007 nan 8.370 nan 0.000 0.281 244 R N -1.521 118.915 120.500 -0.108 0.000 2.851 244 R HA 0.402 4.744 4.340 0.003 0.000 0.177 244 R C -0.749 175.504 176.300 -0.078 0.000 0.888 244 R CA -0.198 55.857 56.100 -0.075 0.000 1.326 244 R CB 1.731 32.006 30.300 -0.043 0.000 1.668 244 R HN 0.099 nan 8.270 nan 0.000 0.575 245 L N 0.256 121.428 121.223 -0.085 0.000 4.174 245 L HA 0.458 4.800 4.340 0.003 0.000 0.227 245 L C -0.874 175.961 176.870 -0.058 0.000 1.047 245 L CA 0.993 55.791 54.840 -0.070 0.000 1.420 245 L CB 0.421 42.457 42.059 -0.038 0.000 1.865 245 L HN 0.422 nan 8.230 nan 0.000 0.732 246 G N 1.905 110.659 108.800 -0.076 0.000 2.347 246 G HA2 0.439 4.401 3.960 0.003 0.000 0.224 246 G HA3 0.439 4.401 3.960 0.003 0.000 0.224 246 G C -0.962 173.897 174.900 -0.070 0.000 1.318 246 G CA 0.597 45.664 45.100 -0.055 0.000 1.016 246 G HN 1.488 nan 8.290 nan 0.000 0.469 247 S N 0.000 115.670 115.700 -0.049 0.000 2.498 247 S HA 0.000 4.472 4.470 0.003 0.000 0.327 247 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 247 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517