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 1ypg_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQX XXXXXXXXXF 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 0.000 176.144 176.117 0.046 0.000 1.063 16 I CA 0.000 61.328 61.300 0.046 0.000 1.566 16 I CB 0.000 38.012 38.000 0.019 0.000 1.214 17 V N 5.589 125.535 119.914 0.054 0.000 2.439 17 V HA 0.419 4.503 4.120 -0.060 0.000 0.282 17 V C 0.856 176.981 176.094 0.051 0.000 1.039 17 V CA -0.319 62.010 62.300 0.048 0.000 0.913 17 V CB 1.279 33.130 31.823 0.047 0.000 0.983 17 V HN 0.864 nan 8.190 nan 0.000 0.460 18 E N 1.727 121.952 120.200 0.041 0.000 2.476 18 E HA -0.189 4.125 4.350 -0.060 0.000 0.251 18 E C 0.604 177.232 176.600 0.045 0.000 1.130 18 E CA 0.906 57.329 56.400 0.039 0.000 0.736 18 E CB -1.056 28.669 29.700 0.042 0.000 1.298 18 E HN 0.991 nan 8.360 nan 0.000 0.400 19 G N 0.015 108.837 108.800 0.038 0.000 2.782 19 G HA2 0.685 4.608 3.960 -0.060 0.000 0.201 19 G HA3 0.685 4.608 3.960 -0.060 0.000 0.201 19 G C 0.005 174.916 174.900 0.017 0.000 1.374 19 G CA 0.403 45.522 45.100 0.032 0.000 1.039 19 G HN 0.342 nan 8.290 nan 0.000 0.576 20 S N -1.397 114.307 115.700 0.006 0.000 2.651 20 S HA 0.498 4.932 4.470 -0.060 0.000 0.279 20 S C -1.639 172.955 174.600 -0.009 0.000 1.148 20 S CA -0.824 57.378 58.200 0.003 0.000 0.837 20 S CB 1.867 65.073 63.200 0.009 0.000 1.138 20 S HN 0.335 nan 8.310 nan 0.000 0.478 21 D N 1.642 122.042 120.400 0.001 0.000 2.455 21 D HA 0.506 5.110 4.640 -0.060 0.000 0.241 21 D C 0.556 176.867 176.300 0.019 0.000 1.138 21 D CA 0.521 54.524 54.000 0.006 0.000 0.877 21 D CB 0.768 41.590 40.800 0.038 0.000 1.187 21 D HN 0.863 nan 8.370 nan 0.000 0.451 22 A N 2.765 125.599 122.820 0.024 0.000 2.366 22 A HA 0.187 4.471 4.320 -0.060 0.000 0.249 22 A C 0.496 178.140 177.584 0.099 0.000 1.084 22 A CA -0.305 51.749 52.037 0.030 0.000 0.794 22 A CB 0.266 19.260 19.000 -0.010 0.000 1.034 22 A HN 0.563 nan 8.150 nan 0.000 0.491 23 E N 0.459 120.656 120.200 -0.006 0.000 2.349 23 E HA 0.254 4.567 4.350 -0.060 0.000 0.265 23 E C -0.222 176.299 176.600 -0.133 0.000 1.064 23 E CA -0.612 55.755 56.400 -0.054 0.000 0.886 23 E CB 0.588 30.249 29.700 -0.065 0.000 1.036 23 E HN 0.464 nan 8.360 nan 0.000 0.413 24 I N 2.111 122.550 120.570 -0.219 0.000 2.752 24 I HA -0.044 4.090 4.170 -0.060 0.000 0.289 24 I C 1.528 177.570 176.117 -0.125 0.000 1.197 24 I CA 1.068 62.224 61.300 -0.239 0.000 1.432 24 I CB -0.527 37.365 38.000 -0.181 0.000 1.359 24 I HN 0.919 nan 8.210 nan 0.000 0.571 25 G N 5.455 114.204 108.800 -0.085 0.000 2.155 25 G HA2 -0.361 3.563 3.960 -0.060 0.000 0.257 25 G HA3 -0.361 3.563 3.960 -0.060 0.000 0.257 25 G C 1.024 175.751 174.900 -0.289 0.000 0.983 25 G CA 0.664 45.667 45.100 -0.162 0.000 0.676 25 G HN 0.631 nan 8.290 nan 0.000 0.528 26 M N -0.131 119.302 119.600 -0.277 0.000 2.296 26 M HA 0.164 4.608 4.480 -0.060 0.000 0.265 26 M C 1.500 177.431 176.300 -0.616 0.000 1.064 26 M CA 1.944 57.030 55.300 -0.356 0.000 1.109 26 M CB 0.219 32.671 32.600 -0.246 0.000 1.396 26 M HN 0.325 nan 8.290 nan 0.000 0.430 27 S N -0.027 115.272 115.700 -0.668 0.000 2.407 27 S HA 0.320 4.753 4.470 -0.060 0.000 0.166 27 S C -2.110 171.885 174.600 -1.007 0.000 1.445 27 S CA -1.169 56.429 58.200 -1.002 0.000 1.260 27 S CB 0.479 63.340 63.200 -0.566 0.000 1.401 27 S HN 0.194 nan 8.310 nan 0.000 0.379 28 P HA 0.073 nan 4.420 nan 0.000 0.242 28 P C 0.589 177.721 177.300 -0.279 0.000 1.197 28 P CA 0.261 63.050 63.100 -0.517 0.000 0.765 28 P CB -0.377 31.082 31.700 -0.402 0.000 0.936 29 W N -1.292 119.992 121.300 -0.027 0.000 3.278 29 W HA 0.431 5.060 4.660 -0.052 0.000 0.308 29 W C 0.564 177.108 176.519 0.041 0.000 1.253 29 W CA -0.652 56.690 57.345 -0.005 0.000 1.759 29 W CB -1.378 28.068 29.460 -0.023 0.000 1.093 29 W HN -0.176 nan 8.180 nan 0.000 0.648 30 Q N 2.012 121.848 119.800 0.059 0.000 2.300 30 Q HA 0.291 4.594 4.340 -0.060 0.000 0.280 30 Q C -0.758 175.390 176.000 0.247 0.000 1.033 30 Q CA 0.360 56.241 55.803 0.130 0.000 0.903 30 Q CB 0.906 29.628 28.738 -0.027 0.000 1.195 30 Q HN 0.110 nan 8.270 nan 0.000 0.386 31 V N 5.491 125.584 119.914 0.298 0.000 2.656 31 V HA 0.392 4.476 4.120 -0.060 0.000 0.307 31 V C -0.503 175.824 176.094 0.388 0.000 1.051 31 V CA -0.809 61.672 62.300 0.302 0.000 0.893 31 V CB 1.912 33.876 31.823 0.234 0.000 0.999 31 V HN 0.909 nan 8.190 nan 0.000 0.426 32 M N 5.135 124.920 119.600 0.307 0.000 2.088 32 M HA 0.510 4.954 4.480 -0.060 0.000 0.346 32 M C -1.572 174.827 176.300 0.165 0.000 1.111 32 M CA -0.780 54.650 55.300 0.216 0.000 1.017 32 M CB 0.868 33.364 32.600 -0.175 0.000 1.568 32 M HN 0.457 nan 8.290 nan 0.000 0.445 33 L N 6.487 127.821 121.223 0.183 0.000 2.315 33 L HA 0.341 4.644 4.340 -0.060 0.000 0.283 33 L C -1.020 175.960 176.870 0.183 0.000 1.089 33 L CA 0.558 55.490 54.840 0.154 0.000 0.833 33 L CB 0.153 42.280 42.059 0.114 0.000 1.170 33 L HN 0.547 nan 8.230 nan 0.000 0.442 34 F N 4.198 124.145 119.950 -0.005 0.000 2.444 34 F HA 0.505 5.007 4.527 -0.042 0.000 0.342 34 F C 0.729 176.516 175.800 -0.021 0.000 1.121 34 F CA -0.623 57.360 58.000 -0.028 0.000 0.997 34 F CB 0.884 39.856 39.000 -0.047 0.000 1.130 34 F HN 0.490 nan 8.300 nan 0.000 0.454 35 R N 2.572 122.786 120.500 -0.476 0.000 2.896 35 R HA 0.527 4.831 4.340 -0.060 0.000 0.258 35 R C -0.002 176.020 176.300 -0.462 0.000 1.240 35 R CA 0.191 56.068 56.100 -0.372 0.000 1.109 35 R CB 0.079 30.192 30.300 -0.312 0.000 1.081 35 R HN 0.841 nan 8.270 nan 0.000 0.562 36 S N 2.379 118.018 115.700 -0.102 0.000 2.481 36 S HA 0.200 4.634 4.470 -0.060 0.000 0.282 36 S C -1.702 172.840 174.600 -0.096 0.000 1.243 36 S CA -1.237 56.909 58.200 -0.090 0.000 1.078 36 S CB -0.236 62.931 63.200 -0.055 0.000 0.916 36 S HN 0.329 nan 8.310 nan 0.000 0.495 37 P HA 0.180 nan 4.420 nan 0.000 0.275 37 P C -0.940 176.230 177.300 -0.216 0.000 1.228 37 P CA -0.393 62.635 63.100 -0.120 0.000 0.786 37 P CB 0.521 32.164 31.700 -0.096 0.000 0.927 38 Q N 2.034 121.700 119.800 -0.222 0.000 2.325 38 Q HA 0.113 4.417 4.340 -0.060 0.000 0.256 38 Q C 0.466 176.140 176.000 -0.544 0.000 1.142 38 Q CA 0.409 55.939 55.803 -0.455 0.000 0.902 38 Q CB 0.229 28.922 28.738 -0.074 0.000 1.350 38 Q HN 0.546 nan 8.270 nan 0.000 0.449 39 E N 1.651 121.351 120.200 -0.833 0.000 2.433 39 E HA 0.370 4.684 4.350 -0.060 0.000 0.278 39 E C -1.365 175.004 176.600 -0.386 0.000 0.976 39 E CA -1.097 55.044 56.400 -0.432 0.000 0.793 39 E CB 0.986 30.559 29.700 -0.212 0.000 1.311 39 E HN 0.267 nan 8.360 nan 0.000 0.460 40 L N 2.243 123.426 121.223 -0.067 0.000 2.410 40 L HA 0.174 4.478 4.340 -0.060 0.000 0.273 40 L C -0.194 176.687 176.870 0.018 0.000 1.144 40 L CA 0.241 55.114 54.840 0.055 0.000 0.863 40 L CB 0.352 42.474 42.059 0.104 0.000 1.140 40 L HN 0.824 nan 8.230 nan 0.000 0.463 41 L N 3.647 124.894 121.223 0.041 0.000 2.349 41 L HA 0.221 4.525 4.340 -0.060 0.000 0.200 41 L C 0.276 177.187 176.870 0.069 0.000 1.064 41 L CA 0.296 55.152 54.840 0.027 0.000 0.821 41 L CB 0.390 42.450 42.059 0.001 0.000 1.027 41 L HN 0.670 nan 8.230 nan 0.000 0.476 42 c N -2.236 116.429 118.600 0.107 0.000 3.259 42 c HA 0.524 5.058 4.570 -0.060 0.000 0.344 42 c C 0.305 174.509 174.090 0.191 0.000 1.401 42 c CA -1.072 55.330 56.329 0.122 0.000 1.219 42 c CB 0.888 43.430 42.510 0.052 0.000 1.521 42 c HN 0.438 nan 8.230 nan 0.000 0.455 43 G N 0.197 109.116 108.800 0.198 0.000 2.547 43 G HA2 0.830 4.754 3.960 -0.060 0.000 0.291 43 G HA3 0.830 4.754 3.960 -0.060 0.000 0.291 43 G C -0.497 174.515 174.900 0.188 0.000 1.211 43 G CA 0.555 45.795 45.100 0.233 0.000 0.950 43 G HN 1.794 nan 8.290 nan 0.000 0.504 44 A N -0.875 122.071 122.820 0.210 0.000 2.456 44 A HA 0.805 5.089 4.320 -0.060 0.000 0.294 44 A C -0.434 177.285 177.584 0.224 0.000 1.057 44 A CA 0.158 52.313 52.037 0.197 0.000 0.623 44 A CB 0.817 19.927 19.000 0.184 0.000 1.338 44 A HN 2.179 nan 8.150 nan 0.000 0.464 45 S N -0.664 115.169 115.700 0.222 0.000 2.546 45 S HA 0.683 5.117 4.470 -0.060 0.000 0.274 45 S C -1.321 173.419 174.600 0.232 0.000 1.121 45 S CA -0.581 57.766 58.200 0.244 0.000 0.887 45 S CB 1.464 64.790 63.200 0.210 0.000 1.094 45 S HN 1.859 nan 8.310 nan 0.000 0.474 46 L N 3.194 124.568 121.223 0.251 0.000 2.260 46 L HA 0.552 4.855 4.340 -0.060 0.000 0.289 46 L C 0.495 177.469 176.870 0.174 0.000 1.057 46 L CA -0.356 54.619 54.840 0.224 0.000 0.811 46 L CB 0.377 42.566 42.059 0.216 0.000 1.184 46 L HN 0.862 nan 8.230 nan 0.000 0.429 47 I N 0.924 121.603 120.570 0.182 0.000 4.181 47 I HA 0.408 4.542 4.170 -0.060 0.000 0.331 47 I C 0.370 176.579 176.117 0.153 0.000 1.312 47 I CA 0.225 61.599 61.300 0.123 0.000 1.146 47 I CB 0.101 38.170 38.000 0.116 0.000 1.074 47 I HN 0.572 nan 8.210 nan 0.000 0.402 48 S N 0.397 116.248 115.700 0.251 0.000 2.724 48 S HA 0.200 4.634 4.470 -0.060 0.000 0.278 48 S C -0.027 174.817 174.600 0.408 0.000 1.190 48 S CA 0.007 58.396 58.200 0.315 0.000 0.860 48 S CB 0.874 64.259 63.200 0.308 0.000 1.206 48 S HN 0.257 nan 8.310 nan 0.000 0.507 49 D N -0.260 120.364 120.400 0.374 0.000 2.371 49 D HA 0.008 4.611 4.640 -0.060 0.000 0.221 49 D C 1.037 177.399 176.300 0.105 0.000 0.986 49 D CA 0.581 54.698 54.000 0.196 0.000 0.899 49 D CB -0.140 40.541 40.800 -0.198 0.000 0.902 49 D HN 0.525 nan 8.370 nan 0.000 0.530 50 R N -1.935 118.624 120.500 0.097 0.000 2.541 50 R HA 0.210 4.513 4.340 -0.060 0.000 0.332 50 R C -0.885 175.286 176.300 -0.215 0.000 0.951 50 R CA -0.403 55.642 56.100 -0.092 0.000 1.136 50 R CB 0.695 30.866 30.300 -0.214 0.000 1.449 50 R HN 0.011 nan 8.270 nan 0.000 0.531 51 W N 0.203 121.567 121.300 0.106 0.000 2.739 51 W HA 0.491 5.115 4.660 -0.060 0.000 0.331 51 W C -0.741 175.847 176.519 0.115 0.000 1.049 51 W CA -0.683 56.722 57.345 0.099 0.000 1.234 51 W CB 1.879 31.381 29.460 0.070 0.000 1.404 51 W HN -0.361 nan 8.180 nan 0.000 0.477 52 V N 4.789 124.933 119.914 0.384 0.000 2.540 52 V HA 0.452 4.535 4.120 -0.060 0.000 0.302 52 V C -0.858 175.415 176.094 0.297 0.000 1.035 52 V CA -1.056 61.417 62.300 0.288 0.000 0.873 52 V CB 1.574 33.525 31.823 0.213 0.000 0.992 52 V HN 0.370 nan 8.190 nan 0.000 0.428 53 L N 4.538 125.911 121.223 0.251 0.000 2.317 53 L HA 0.904 5.208 4.340 -0.060 0.000 0.281 53 L C -0.081 176.911 176.870 0.204 0.000 1.024 53 L CA 0.926 55.908 54.840 0.237 0.000 0.810 53 L CB 1.904 44.091 42.059 0.214 0.000 1.240 53 L HN 0.845 nan 8.230 nan 0.000 0.427 54 T N 2.850 117.515 114.554 0.184 0.000 2.645 54 T HA 0.798 5.112 4.350 -0.060 0.000 0.300 54 T C -1.343 173.401 174.700 0.075 0.000 1.210 54 T CA -0.078 62.096 62.100 0.123 0.000 1.034 54 T CB 1.071 69.997 68.868 0.096 0.000 1.537 54 T HN 0.908 nan 8.240 nan 0.000 0.492 55 A N 0.693 123.500 122.820 -0.021 0.000 2.331 55 A HA 0.708 4.992 4.320 -0.060 0.000 0.283 55 A C 1.550 179.009 177.584 -0.208 0.000 1.142 55 A CA 0.275 52.253 52.037 -0.098 0.000 0.812 55 A CB 0.208 19.109 19.000 -0.164 0.000 1.074 55 A HN 1.252 nan 8.150 nan 0.000 0.497 56 A N 1.507 124.156 122.820 -0.285 0.000 1.948 56 A HA -0.211 4.072 4.320 -0.060 0.000 0.220 56 A C 1.801 179.139 177.584 -0.410 0.000 1.177 56 A CA 1.948 53.679 52.037 -0.510 0.000 0.636 56 A CB -1.053 17.238 19.000 -1.182 0.000 0.815 56 A HN 1.111 nan 8.150 nan 0.000 0.449 57 H N -1.969 116.961 119.070 -0.234 0.000 2.545 57 H HA -0.053 4.467 4.556 -0.060 0.000 0.282 57 H C 1.783 177.124 175.328 0.023 0.000 1.020 57 H CA 1.279 57.340 56.048 0.022 0.000 1.243 57 H CB -0.780 29.069 29.762 0.144 0.000 1.377 57 H HN 0.429 nan 8.280 nan 0.000 0.581 58 c N 1.169 119.535 118.600 -0.390 0.000 2.448 58 c HA 0.194 4.728 4.570 -0.060 0.000 0.280 58 c C 1.448 175.492 174.090 -0.077 0.000 1.398 58 c CA -0.022 56.172 56.329 -0.226 0.000 1.774 58 c CB -0.723 41.655 42.510 -0.219 0.000 1.888 58 c HN 0.352 nan 8.230 nan 0.000 0.519 59 L N -0.391 120.789 121.223 -0.071 0.000 2.313 59 L HA 0.437 4.741 4.340 -0.060 0.000 0.268 59 L C 0.509 177.366 176.870 -0.023 0.000 1.010 59 L CA -0.149 54.670 54.840 -0.036 0.000 0.814 59 L CB 1.288 43.330 42.059 -0.027 0.000 1.304 59 L HN 0.003 nan 8.230 nan 0.000 0.441 60 T N -2.170 112.362 114.554 -0.037 0.000 2.902 60 T HA 0.165 4.479 4.350 -0.060 0.000 0.280 60 T C 0.895 175.572 174.700 -0.039 0.000 0.992 60 T CA -0.303 61.773 62.100 -0.041 0.000 1.015 60 T CB 1.284 70.128 68.868 -0.040 0.000 1.044 60 T HN 0.625 nan 8.240 nan 0.000 0.520 61 E N 1.537 121.708 120.200 -0.048 0.000 2.108 61 E HA -0.178 4.136 4.350 -0.060 0.000 0.203 61 E C 1.773 178.354 176.600 -0.030 0.000 1.022 61 E CA 2.325 58.699 56.400 -0.045 0.000 0.823 61 E CB -0.463 29.200 29.700 -0.061 0.000 0.744 61 E HN 0.812 nan 8.360 nan 0.000 0.456 62 N N 0.371 119.052 118.700 -0.031 0.000 2.521 62 N HA -0.039 4.665 4.740 -0.060 0.000 0.188 62 N C 0.344 175.841 175.510 -0.022 0.000 1.146 62 N CA 0.459 53.494 53.050 -0.025 0.000 0.893 62 N CB 0.296 38.767 38.487 -0.026 0.000 0.975 62 N HN 0.076 nan 8.380 nan 0.000 0.451 63 D N 0.310 120.695 120.400 -0.026 0.000 2.347 63 D HA 0.092 4.696 4.640 -0.060 0.000 0.213 63 D C 0.494 176.778 176.300 -0.028 0.000 0.985 63 D CA 0.505 54.486 54.000 -0.031 0.000 0.879 63 D CB 0.295 41.073 40.800 -0.036 0.000 0.919 63 D HN 0.352 nan 8.370 nan 0.000 0.526 64 L N -3.292 117.926 121.223 -0.008 0.000 2.654 64 L HA 0.585 4.889 4.340 -0.060 0.000 0.257 64 L C -1.470 175.429 176.870 0.048 0.000 1.093 64 L CA -1.159 53.690 54.840 0.014 0.000 0.903 64 L CB 1.673 43.739 42.059 0.012 0.000 1.520 64 L HN -0.358 nan 8.230 nan 0.000 0.402 65 L N 1.104 122.387 121.223 0.100 0.000 2.371 65 L HA 0.836 5.140 4.340 -0.060 0.000 0.262 65 L C -0.657 176.283 176.870 0.116 0.000 1.006 65 L CA -1.265 53.639 54.840 0.106 0.000 0.818 65 L CB 2.249 44.390 42.059 0.135 0.000 1.354 65 L HN 0.600 nan 8.230 nan 0.000 0.415 66 V N -0.692 119.273 119.914 0.084 0.000 2.435 66 V HA 0.635 4.719 4.120 -0.060 0.000 0.290 66 V C -0.471 175.662 176.094 0.065 0.000 1.030 66 V CA -0.683 61.672 62.300 0.092 0.000 0.881 66 V CB 1.399 33.281 31.823 0.098 0.000 0.983 66 V HN 0.740 nan 8.190 nan 0.000 0.445 67 R N 5.210 125.739 120.500 0.047 0.000 2.360 67 R HA 0.729 5.032 4.340 -0.060 0.000 0.318 67 R C -1.035 175.293 176.300 0.047 0.000 0.950 67 R CA -0.494 55.604 56.100 -0.004 0.000 0.837 67 R CB 1.815 32.033 30.300 -0.136 0.000 1.165 67 R HN 0.779 nan 8.270 nan 0.000 0.458 68 I N 0.561 121.173 120.570 0.071 0.000 2.493 68 I HA 0.462 4.596 4.170 -0.060 0.000 0.298 68 I C 0.987 177.164 176.117 0.101 0.000 0.998 68 I CA -0.652 60.719 61.300 0.118 0.000 1.137 68 I CB 2.041 40.123 38.000 0.136 0.000 1.310 68 I HN 0.884 nan 8.210 nan 0.000 0.445 69 G N 3.440 112.318 108.800 0.129 0.000 2.131 69 G HA2 -0.200 3.723 3.960 -0.060 0.000 0.223 69 G HA3 -0.200 3.723 3.960 -0.060 0.000 0.223 69 G C 0.016 174.969 174.900 0.088 0.000 0.990 69 G CA -0.423 44.749 45.100 0.121 0.000 0.671 69 G HN 0.602 nan 8.290 nan 0.000 0.521 70 K N -1.283 119.211 120.400 0.157 0.000 2.087 70 K HA 0.637 4.921 4.320 -0.060 0.000 0.255 70 K C 0.718 177.540 176.600 0.371 0.000 0.988 70 K CA -0.427 55.953 56.287 0.156 0.000 0.915 70 K CB 1.308 33.814 32.500 0.011 0.000 1.043 70 K HN 0.288 nan 8.250 nan 0.000 0.457 71 H N -0.436 118.743 119.070 0.181 0.000 2.067 71 H HA 0.101 4.609 4.556 -0.079 0.000 0.220 71 H C 0.091 175.604 175.328 0.309 0.000 0.883 71 H CA 0.289 56.471 56.048 0.223 0.000 1.042 71 H CB 0.262 30.057 29.762 0.056 0.000 1.305 71 H HN 0.473 nan 8.280 nan 0.000 0.430 72 S N 0.908 116.661 115.700 0.088 0.000 2.549 72 S HA 0.086 4.520 4.470 -0.060 0.000 0.279 72 S C 1.475 176.010 174.600 -0.107 0.000 1.321 72 S CA -0.220 57.969 58.200 -0.017 0.000 1.054 72 S CB 1.043 64.227 63.200 -0.027 0.000 0.899 72 S HN 0.560 nan 8.310 nan 0.000 0.497 73 R N 2.159 122.588 120.500 -0.118 0.000 2.062 73 R HA -0.085 4.219 4.340 -0.060 0.000 0.231 73 R C 1.983 178.104 176.300 -0.298 0.000 1.136 73 R CA 2.246 58.111 56.100 -0.392 0.000 0.948 73 R CB -0.905 29.354 30.300 -0.070 0.000 0.845 73 R HN 0.875 nan 8.270 nan 0.000 0.430 74 T N -1.875 112.598 114.554 -0.136 0.000 3.037 74 T HA 0.116 4.430 4.350 -0.060 0.000 0.252 74 T C 1.078 175.729 174.700 -0.082 0.000 1.073 74 T CA -0.307 61.742 62.100 -0.084 0.000 1.091 74 T CB -0.033 68.821 68.868 -0.023 0.000 0.935 74 T HN 0.117 nan 8.240 nan 0.000 0.488 75 R N 0.279 120.727 120.500 -0.086 0.000 2.539 75 R HA 0.286 4.590 4.340 -0.060 0.000 0.275 75 R C -0.163 176.107 176.300 -0.051 0.000 1.077 75 R CA -0.591 55.477 56.100 -0.053 0.000 1.097 75 R CB 0.309 30.577 30.300 -0.053 0.000 1.018 75 R HN 0.328 nan 8.270 nan 0.000 0.483 76 Y N 2.845 123.067 120.300 -0.130 0.000 2.455 76 Y HA 0.339 4.864 4.550 -0.043 0.000 0.398 76 Y C -0.453 175.379 175.900 -0.113 0.000 1.386 76 Y CA -0.494 57.520 58.100 -0.144 0.000 1.816 76 Y CB 0.641 39.027 38.460 -0.124 0.000 1.740 76 Y HN 0.663 nan 8.280 nan 0.000 0.612 77 R N 1.450 121.504 120.500 -0.743 0.000 2.647 77 R HA 0.192 4.496 4.340 -0.060 0.000 0.260 77 R C -1.036 175.090 176.300 -0.292 0.000 1.154 77 R CA -0.182 55.604 56.100 -0.524 0.000 1.029 77 R CB 0.265 30.425 30.300 -0.233 0.000 1.262 77 R HN 0.834 nan 8.270 nan 0.000 0.437 78 N N 2.154 120.733 118.700 -0.202 0.000 2.909 78 N HA -0.213 4.491 4.740 -0.060 0.000 0.242 78 N C 0.063 175.491 175.510 -0.137 0.000 0.975 78 N CA 2.057 55.038 53.050 -0.116 0.000 0.921 78 N CB -1.041 37.395 38.487 -0.084 0.000 1.112 78 N HN 0.657 nan 8.380 nan 0.000 0.581 79 I N -0.409 120.030 120.570 -0.219 0.000 3.746 79 I HA 0.031 4.165 4.170 -0.060 0.000 0.262 79 I C 0.983 177.005 176.117 -0.159 0.000 1.153 79 I CA -0.216 60.928 61.300 -0.260 0.000 1.395 79 I CB 0.103 37.823 38.000 -0.466 0.000 1.589 79 I HN 0.130 nan 8.210 nan 0.000 0.441 80 E N 3.250 123.331 120.200 -0.198 0.000 2.374 80 E HA 0.229 4.543 4.350 -0.060 0.000 0.260 80 E C -0.796 175.782 176.600 -0.037 0.000 1.101 80 E CA -0.385 55.953 56.400 -0.104 0.000 0.907 80 E CB 0.795 30.409 29.700 -0.144 0.000 1.014 80 E HN -0.078 nan 8.360 nan 0.000 0.427 81 K N 2.394 122.808 120.400 0.023 0.000 2.345 81 K HA 0.452 4.736 4.320 -0.060 0.000 0.255 81 K C -0.639 175.994 176.600 0.054 0.000 0.934 81 K CA -0.623 55.696 56.287 0.053 0.000 0.801 81 K CB 1.651 34.194 32.500 0.071 0.000 1.137 81 K HN 0.564 nan 8.250 nan 0.000 0.424 82 I N 1.687 122.293 120.570 0.060 0.000 2.359 82 I HA 0.274 4.408 4.170 -0.060 0.000 0.294 82 I C -0.067 176.071 176.117 0.034 0.000 0.987 82 I CA -0.419 60.904 61.300 0.038 0.000 1.225 82 I CB 1.702 39.717 38.000 0.024 0.000 1.366 82 I HN 0.370 nan 8.210 nan 0.000 0.466 83 S N 6.572 122.293 115.700 0.035 0.000 2.542 83 S HA 0.630 5.064 4.470 -0.060 0.000 0.293 83 S C -0.412 174.201 174.600 0.021 0.000 1.089 83 S CA -0.839 57.377 58.200 0.027 0.000 0.961 83 S CB 2.214 65.433 63.200 0.031 0.000 1.062 83 S HN 0.451 nan 8.310 nan 0.000 0.483 84 M N 2.094 121.697 119.600 0.005 0.000 2.409 84 M HA 0.422 4.866 4.480 -0.060 0.000 0.329 84 M C -1.167 175.122 176.300 -0.018 0.000 1.180 84 M CA -0.777 54.521 55.300 -0.003 0.000 1.053 84 M CB 0.629 33.223 32.600 -0.011 0.000 1.586 84 M HN 0.365 nan 8.290 nan 0.000 0.461 85 L N 1.606 122.817 121.223 -0.020 0.000 2.305 85 L HA 0.148 4.452 4.340 -0.060 0.000 0.281 85 L C 1.193 178.026 176.870 -0.062 0.000 1.085 85 L CA 0.519 55.336 54.840 -0.039 0.000 0.813 85 L CB 0.756 42.799 42.059 -0.026 0.000 1.157 85 L HN 0.768 nan 8.230 nan 0.000 0.436 86 E N 2.379 122.525 120.200 -0.091 0.000 2.099 86 E HA 0.023 4.337 4.350 -0.060 0.000 0.191 86 E C 0.018 176.546 176.600 -0.120 0.000 0.962 86 E CA 0.427 56.769 56.400 -0.096 0.000 0.826 86 E CB 0.554 30.191 29.700 -0.106 0.000 0.788 86 E HN 0.435 nan 8.360 nan 0.000 0.461 87 K N 0.257 120.566 120.400 -0.152 0.000 2.557 87 K HA 0.376 4.660 4.320 -0.060 0.000 0.257 87 K C -1.808 174.627 176.600 -0.275 0.000 0.933 87 K CA -0.346 55.775 56.287 -0.276 0.000 0.820 87 K CB 1.496 33.755 32.500 -0.401 0.000 1.330 87 K HN 0.038 nan 8.250 nan 0.000 0.432 88 I N 4.643 125.020 120.570 -0.322 0.000 2.331 88 I HA 0.330 4.463 4.170 -0.060 0.000 0.292 88 I C -0.892 175.017 176.117 -0.346 0.000 0.998 88 I CA -0.779 60.418 61.300 -0.173 0.000 1.267 88 I CB 0.818 38.772 38.000 -0.077 0.000 1.386 88 I HN 0.558 nan 8.210 nan 0.000 0.476 89 Y N 6.657 127.056 120.300 0.166 0.000 2.338 89 Y HA 0.528 5.042 4.550 -0.061 0.000 0.328 89 Y C -0.081 176.053 175.900 0.390 0.000 0.965 89 Y CA -0.592 57.654 58.100 0.243 0.000 1.208 89 Y CB 1.034 39.633 38.460 0.233 0.000 1.132 89 Y HN 0.336 nan 8.280 nan 0.000 0.469 90 I N 2.898 123.698 120.570 0.383 0.000 2.437 90 I HA 0.177 4.311 4.170 -0.060 0.000 0.298 90 I C 0.429 176.633 176.117 0.145 0.000 0.984 90 I CA -0.984 60.461 61.300 0.243 0.000 1.214 90 I CB 0.844 38.922 38.000 0.130 0.000 1.365 90 I HN 0.579 nan 8.210 nan 0.000 0.469 91 H N 8.000 126.830 119.070 -0.399 0.000 3.192 91 H HA -0.007 4.512 4.556 -0.061 0.000 0.295 91 H C -1.558 173.657 175.328 -0.189 0.000 0.943 91 H CA -0.679 54.904 56.048 -0.774 0.000 1.416 91 H CB 1.064 30.290 29.762 -0.894 0.000 1.434 91 H HN 0.368 nan 8.280 nan 0.000 0.565 92 P HA -0.107 nan 4.420 nan 0.000 0.220 92 P C 0.392 177.762 177.300 0.116 0.000 1.148 92 P CA 1.184 64.305 63.100 0.034 0.000 0.803 92 P CB 0.223 31.935 31.700 0.020 0.000 0.782 93 R N -1.314 119.312 120.500 0.211 0.000 2.515 93 R HA 0.127 4.430 4.340 -0.060 0.000 0.294 93 R C 0.275 176.669 176.300 0.157 0.000 1.021 93 R CA -0.703 55.499 56.100 0.170 0.000 1.081 93 R CB -0.737 29.643 30.300 0.134 0.000 1.263 93 R HN 0.111 nan 8.270 nan 0.000 0.557 94 Y N 2.521 122.875 120.300 0.090 0.000 2.804 94 Y HA -0.097 4.418 4.550 -0.059 0.000 0.338 94 Y C 0.056 175.979 175.900 0.039 0.000 1.252 94 Y CA -0.533 57.588 58.100 0.035 0.000 1.576 94 Y CB 0.011 38.532 38.460 0.102 0.000 1.223 94 Y HN -0.039 nan 8.280 nan 0.000 0.536 95 N N 8.631 127.170 118.700 -0.268 0.000 3.105 95 N HA 0.033 4.737 4.740 -0.060 0.000 0.256 95 N C -0.361 174.814 175.510 -0.558 0.000 1.174 95 N CA -0.607 52.178 53.050 -0.442 0.000 1.030 95 N CB -0.314 38.010 38.487 -0.272 0.000 1.305 95 N HN 0.774 nan 8.380 nan 0.000 0.509 96 W N 3.075 123.904 121.300 -0.786 0.000 2.423 96 W HA 0.174 4.798 4.660 -0.060 0.000 0.447 96 W C 0.895 177.225 176.519 -0.314 0.000 0.711 96 W CA -0.594 56.391 57.345 -0.600 0.000 2.283 96 W CB -0.903 28.194 29.460 -0.605 0.000 0.914 96 W HN 0.500 nan 8.180 nan 0.000 0.641 97 E N 3.203 123.195 120.200 -0.346 0.000 2.340 97 E HA -0.380 3.934 4.350 -0.060 0.000 0.246 97 E C 1.044 177.476 176.600 -0.281 0.000 1.077 97 E CA 3.204 59.444 56.400 -0.268 0.000 1.060 97 E CB -0.258 29.297 29.700 -0.243 0.000 0.935 97 E HN 0.453 nan 8.360 nan 0.000 0.495 98 N N -1.243 117.280 118.700 -0.296 0.000 2.217 98 N HA 0.071 4.775 4.740 -0.060 0.000 0.239 98 N C 0.088 175.371 175.510 -0.379 0.000 1.330 98 N CA 0.363 53.177 53.050 -0.393 0.000 0.838 98 N CB -0.021 38.267 38.487 -0.333 0.000 1.287 98 N HN 0.372 nan 8.380 nan 0.000 0.498 99 L N -0.308 120.788 121.223 -0.211 0.000 4.040 99 L HA -0.235 4.069 4.340 -0.060 0.000 0.410 99 L C -0.498 176.436 176.870 0.107 0.000 1.187 99 L CA 0.764 55.616 54.840 0.020 0.000 0.956 99 L CB -1.716 40.352 42.059 0.015 0.000 2.022 99 L HN 0.270 nan 8.230 nan 0.000 0.897 100 D N 1.538 121.940 120.400 0.003 0.000 2.488 100 D HA 0.147 4.751 4.640 -0.060 0.000 0.238 100 D C 0.939 177.271 176.300 0.053 0.000 1.138 100 D CA 0.526 54.540 54.000 0.023 0.000 0.873 100 D CB 0.432 41.205 40.800 -0.045 0.000 1.183 100 D HN 0.208 nan 8.370 nan 0.000 0.458 101 R N 1.674 122.171 120.500 -0.005 0.000 3.332 101 R HA -0.199 4.105 4.340 -0.060 0.000 0.263 101 R C -0.790 175.494 176.300 -0.028 0.000 1.053 101 R CA 0.424 56.428 56.100 -0.159 0.000 0.705 101 R CB -1.721 28.301 30.300 -0.463 0.000 1.166 101 R HN 0.452 nan 8.270 nan 0.000 0.427 102 D N 1.456 121.907 120.400 0.086 0.000 2.545 102 D HA 0.331 4.935 4.640 -0.060 0.000 0.227 102 D C -0.156 176.133 176.300 -0.020 0.000 1.150 102 D CA 0.237 54.281 54.000 0.074 0.000 1.046 102 D CB 0.077 41.021 40.800 0.240 0.000 1.098 102 D HN 0.398 nan 8.370 nan 0.000 0.502 103 I N 0.949 121.442 120.570 -0.128 0.000 2.775 103 I HA 0.637 4.771 4.170 -0.060 0.000 0.295 103 I C -1.892 174.210 176.117 -0.025 0.000 1.287 103 I CA -0.556 60.731 61.300 -0.022 0.000 1.029 103 I CB 1.736 39.769 38.000 0.054 0.000 1.282 103 I HN 0.248 nan 8.210 nan 0.000 0.426 104 A N 7.033 129.956 122.820 0.173 0.000 2.574 104 A HA 0.801 5.085 4.320 -0.060 0.000 0.297 104 A C -2.100 175.744 177.584 0.433 0.000 1.062 104 A CA -0.511 51.721 52.037 0.326 0.000 0.686 104 A CB 1.683 20.771 19.000 0.147 0.000 1.285 104 A HN 0.625 nan 8.150 nan 0.000 0.403 105 L N 1.215 122.770 121.223 0.553 0.000 2.334 105 L HA 0.714 5.018 4.340 -0.060 0.000 0.273 105 L C -0.423 176.763 176.870 0.527 0.000 1.013 105 L CA -0.371 54.766 54.840 0.494 0.000 0.816 105 L CB 1.956 44.230 42.059 0.359 0.000 1.278 105 L HN 0.770 nan 8.230 nan 0.000 0.431 106 M N 3.214 123.101 119.600 0.478 0.000 2.204 106 M HA 0.364 4.808 4.480 -0.060 0.000 0.293 106 M C -0.798 175.585 176.300 0.139 0.000 0.994 106 M CA -0.420 55.052 55.300 0.286 0.000 0.925 106 M CB 2.231 34.930 32.600 0.165 0.000 1.577 106 M HN 0.335 nan 8.290 nan 0.000 0.439 107 K N 4.115 124.421 120.400 -0.156 0.000 2.227 107 K HA 0.559 4.843 4.320 -0.060 0.000 0.280 107 K C -1.102 175.298 176.600 -0.334 0.000 1.041 107 K CA -0.385 55.492 56.287 -0.684 0.000 0.905 107 K CB 0.821 32.814 32.500 -0.845 0.000 1.068 107 K HN 0.696 nan 8.250 nan 0.000 0.470 108 L N 4.516 125.552 121.223 -0.310 0.000 2.418 108 L HA 0.178 4.482 4.340 -0.060 0.000 0.265 108 L C 1.571 178.351 176.870 -0.149 0.000 1.143 108 L CA -0.470 54.276 54.840 -0.157 0.000 0.809 108 L CB 0.759 42.764 42.059 -0.089 0.000 1.124 108 L HN 0.651 nan 8.230 nan 0.000 0.456 109 K N 1.321 121.666 120.400 -0.091 0.000 2.097 109 K HA -0.105 4.179 4.320 -0.060 0.000 0.206 109 K C 0.613 177.173 176.600 -0.066 0.000 1.049 109 K CA 1.605 57.848 56.287 -0.073 0.000 0.933 109 K CB -0.167 32.305 32.500 -0.047 0.000 0.717 109 K HN 0.648 nan 8.250 nan 0.000 0.442 110 K N 1.700 122.065 120.400 -0.057 0.000 2.443 110 K HA 0.333 4.617 4.320 -0.060 0.000 0.251 110 K C -2.929 173.641 176.600 -0.051 0.000 0.972 110 K CA -2.020 54.238 56.287 -0.049 0.000 0.833 110 K CB 0.831 33.312 32.500 -0.031 0.000 1.317 110 K HN -0.178 nan 8.250 nan 0.000 0.441 111 P HA 0.199 nan 4.420 nan 0.000 0.268 111 P C -0.301 176.971 177.300 -0.046 0.000 1.205 111 P CA -0.256 62.807 63.100 -0.062 0.000 0.771 111 P CB 1.161 32.808 31.700 -0.088 0.000 0.858 112 V N 2.992 122.897 119.914 -0.014 0.000 2.567 112 V HA 0.476 4.559 4.120 -0.060 0.000 0.289 112 V C 0.189 176.265 176.094 -0.030 0.000 1.049 112 V CA -0.661 61.659 62.300 0.033 0.000 0.969 112 V CB 0.930 32.830 31.823 0.129 0.000 0.995 112 V HN 0.760 nan 8.190 nan 0.000 0.471 113 A N 6.917 129.739 122.820 0.004 0.000 2.454 113 A HA 0.553 4.837 4.320 -0.060 0.000 0.260 113 A C -0.333 177.362 177.584 0.186 0.000 1.106 113 A CA -0.237 51.792 52.037 -0.014 0.000 0.780 113 A CB -0.220 18.792 19.000 0.021 0.000 1.044 113 A HN 0.655 nan 8.150 nan 0.000 0.498 114 F N 1.741 121.728 119.950 0.061 0.000 2.410 114 F HA 0.525 5.014 4.527 -0.063 0.000 0.334 114 F C 1.269 177.119 175.800 0.082 0.000 1.134 114 F CA -0.098 57.953 58.000 0.087 0.000 1.227 114 F CB 0.907 39.968 39.000 0.102 0.000 1.194 114 F HN 0.781 nan 8.300 nan 0.000 0.571 115 S N -0.321 115.549 115.700 0.284 0.000 2.703 115 S HA 0.309 4.743 4.470 -0.060 0.000 0.273 115 S C 0.016 174.597 174.600 -0.032 0.000 1.178 115 S CA -0.773 57.504 58.200 0.127 0.000 0.838 115 S CB 1.188 64.486 63.200 0.163 0.000 1.178 115 S HN 0.328 nan 8.310 nan 0.000 0.494 116 D N 0.034 120.279 120.400 -0.259 0.000 2.263 116 D HA 0.023 4.627 4.640 -0.060 0.000 0.208 116 D C 0.776 176.681 176.300 -0.658 0.000 0.971 116 D CA 1.604 55.266 54.000 -0.563 0.000 0.867 116 D CB -0.302 39.947 40.800 -0.918 0.000 0.929 116 D HN 0.616 nan 8.370 nan 0.000 0.492 117 Y N -0.730 119.549 120.300 -0.034 0.000 2.467 117 Y HA 0.368 4.900 4.550 -0.029 0.000 0.250 117 Y C 0.642 176.518 175.900 -0.041 0.000 1.155 117 Y CA -0.188 57.876 58.100 -0.061 0.000 1.249 117 Y CB 0.732 39.166 38.460 -0.042 0.000 1.146 117 Y HN -0.196 nan 8.280 nan 0.000 0.524 118 I N 0.330 120.965 120.570 0.107 0.000 2.468 118 I HA 0.358 4.492 4.170 -0.060 0.000 0.285 118 I C -1.307 174.839 176.117 0.049 0.000 1.039 118 I CA -0.536 60.836 61.300 0.119 0.000 1.074 118 I CB 1.680 39.809 38.000 0.214 0.000 1.228 118 I HN 0.038 nan 8.210 nan 0.000 0.436 119 H N 6.984 125.929 119.070 -0.208 0.000 3.112 119 H HA 0.412 4.931 4.556 -0.062 0.000 0.347 119 H C -2.978 172.259 175.328 -0.152 0.000 1.188 119 H CA -0.936 54.860 56.048 -0.420 0.000 1.240 119 H CB 3.111 32.745 29.762 -0.213 0.000 1.920 119 H HN 0.194 nan 8.280 nan 0.000 0.535 120 P HA 0.162 nan 4.420 nan 0.000 0.282 120 P C -0.688 176.616 177.300 0.006 0.000 1.249 120 P CA -0.420 62.590 63.100 -0.150 0.000 0.806 120 P CB 1.735 33.283 31.700 -0.253 0.000 0.984 121 V N 2.908 122.739 119.914 -0.138 0.000 2.863 121 V HA 0.230 4.314 4.120 -0.060 0.000 0.307 121 V C -0.076 175.798 176.094 -0.368 0.000 1.061 121 V CA -0.379 61.538 62.300 -0.638 0.000 1.024 121 V CB 1.013 32.128 31.823 -1.180 0.000 1.049 121 V HN 0.685 nan 8.190 nan 0.000 0.471 122 C N 5.593 124.628 119.300 -0.441 0.000 2.534 122 C HA 0.471 4.895 4.460 -0.060 0.000 0.385 122 C C 0.211 175.131 174.990 -0.118 0.000 1.264 122 C CA -0.870 57.947 59.018 -0.337 0.000 2.342 122 C CB -0.138 27.152 27.740 -0.750 0.000 2.564 122 C HN 0.711 nan 8.230 nan 0.000 0.603 123 L N 4.286 125.541 121.223 0.053 0.000 2.322 123 L HA 0.431 4.734 4.340 -0.060 0.000 0.279 123 L C -1.906 175.176 176.870 0.353 0.000 1.036 123 L CA -1.384 53.571 54.840 0.191 0.000 0.807 123 L CB 1.279 43.421 42.059 0.139 0.000 1.226 123 L HN 0.453 nan 8.230 nan 0.000 0.433 124 P HA 0.125 nan 4.420 nan 0.000 0.275 124 P C -1.428 175.958 177.300 0.143 0.000 1.228 124 P CA -0.445 62.744 63.100 0.148 0.000 0.786 124 P CB 1.050 32.761 31.700 0.019 0.000 0.927 125 D N 0.827 121.200 120.400 -0.045 0.000 2.506 125 D HA 0.168 4.772 4.640 -0.060 0.000 0.272 125 D C 1.367 177.312 176.300 -0.593 0.000 1.214 125 D CA -0.751 53.205 54.000 -0.074 0.000 1.067 125 D CB 0.558 41.343 40.800 -0.025 0.000 1.117 125 D HN 0.259 nan 8.370 nan 0.000 0.578 126 R N -0.689 119.451 120.500 -0.600 0.000 2.105 126 R HA -0.179 4.125 4.340 -0.060 0.000 0.239 126 R C 1.246 177.192 176.300 -0.589 0.000 1.135 126 R CA 1.523 57.057 56.100 -0.944 0.000 0.967 126 R CB -0.017 30.150 30.300 -0.223 0.000 0.861 126 R HN 0.466 nan 8.270 nan 0.000 0.442 127 E N -0.331 119.654 120.200 -0.359 0.000 2.216 127 E HA -0.002 4.312 4.350 -0.060 0.000 0.192 127 E C 0.025 176.443 176.600 -0.304 0.000 0.988 127 E CA 0.838 57.080 56.400 -0.263 0.000 0.834 127 E CB 0.200 29.797 29.700 -0.172 0.000 0.772 127 E HN 0.190 nan 8.360 nan 0.000 0.479 128 T N 1.591 115.912 114.554 -0.388 0.000 2.793 128 T HA 0.151 4.465 4.350 -0.060 0.000 0.289 128 T C 0.908 175.379 174.700 -0.382 0.000 0.956 128 T CA 0.365 62.194 62.100 -0.452 0.000 1.177 128 T CB 0.243 68.691 68.868 -0.700 0.000 0.897 128 T HN 0.186 nan 8.240 nan 0.000 0.533 129 L N 0.386 121.516 121.223 -0.155 0.000 2.614 129 L HA -0.122 4.182 4.340 -0.060 0.000 0.457 129 L C 0.478 177.234 176.870 -0.191 0.000 0.720 129 L CA 0.123 54.934 54.840 -0.048 0.000 2.903 129 L CB -1.022 41.006 42.059 -0.052 0.000 0.873 129 L HN 0.439 nan 8.230 nan 0.000 0.686 130 L N 3.061 124.104 121.223 -0.300 0.000 2.437 130 L HA 0.278 4.582 4.340 -0.060 0.000 0.243 130 L C 0.459 177.086 176.870 -0.404 0.000 1.346 130 L CA 1.284 55.888 54.840 -0.394 0.000 1.233 130 L CB -0.297 41.502 42.059 -0.433 0.000 1.436 130 L HN 0.138 nan 8.230 nan 0.000 0.416 131 Q N 1.296 120.793 119.800 -0.505 0.000 2.340 131 Q HA 0.616 4.920 4.340 -0.060 0.000 0.268 131 Q C -0.006 175.779 176.000 -0.360 0.000 1.031 131 Q CA -0.881 54.575 55.803 -0.579 0.000 0.804 131 Q CB 2.050 30.087 28.738 -1.170 0.000 1.286 131 Q HN 0.477 nan 8.270 nan 0.000 0.448 132 A N 1.296 123.978 122.820 -0.230 0.000 2.580 132 A HA 0.311 4.595 4.320 -0.060 0.000 0.244 132 A C 1.279 178.848 177.584 -0.025 0.000 1.045 132 A CA 1.387 53.354 52.037 -0.118 0.000 0.761 132 A CB -0.688 18.252 19.000 -0.099 0.000 0.962 132 A HN 1.091 nan 8.150 nan 0.000 0.512 133 G N 1.326 110.144 108.800 0.029 0.000 2.317 133 G HA2 -0.246 3.678 3.960 -0.060 0.000 0.227 133 G HA3 -0.246 3.678 3.960 -0.060 0.000 0.227 133 G C 0.191 175.210 174.900 0.198 0.000 1.042 133 G CA 0.297 45.461 45.100 0.107 0.000 0.623 133 G HN 0.862 nan 8.290 nan 0.000 0.509 134 Y N 2.206 122.476 120.300 -0.050 0.000 2.610 134 Y HA 0.474 4.987 4.550 -0.060 0.000 0.332 134 Y C 1.217 177.103 175.900 -0.023 0.000 1.201 134 Y CA -0.073 57.999 58.100 -0.046 0.000 1.465 134 Y CB 0.480 38.898 38.460 -0.071 0.000 1.283 134 Y HN 0.188 nan 8.280 nan 0.000 0.563 135 K N 1.800 122.240 120.400 0.066 0.000 2.130 135 K HA 0.613 4.897 4.320 -0.060 0.000 0.268 135 K C 0.375 176.965 176.600 -0.016 0.000 0.983 135 K CA -0.414 55.890 56.287 0.029 0.000 0.893 135 K CB 1.243 33.739 32.500 -0.006 0.000 1.066 135 K HN 0.862 nan 8.250 nan 0.000 0.450 136 G N 1.198 109.922 108.800 -0.126 0.000 2.735 136 G HA2 0.535 4.459 3.960 -0.060 0.000 0.301 136 G HA3 0.535 4.459 3.960 -0.060 0.000 0.301 136 G C -1.360 173.158 174.900 -0.636 0.000 1.279 136 G CA -0.616 44.096 45.100 -0.647 0.000 1.019 136 G HN 0.520 nan 8.290 nan 0.000 0.497 137 R N -0.552 119.552 120.500 -0.660 0.000 2.561 137 R HA 0.603 4.907 4.340 -0.060 0.000 0.297 137 R C -1.636 174.509 176.300 -0.258 0.000 0.969 137 R CA -0.430 55.498 56.100 -0.287 0.000 0.879 137 R CB 2.100 32.371 30.300 -0.047 0.000 1.178 137 R HN 0.332 nan 8.270 nan 0.000 0.445 138 V N 3.127 122.987 119.914 -0.089 0.000 2.555 138 V HA 0.539 4.623 4.120 -0.060 0.000 0.302 138 V C -0.253 175.849 176.094 0.015 0.000 1.038 138 V CA -0.663 61.666 62.300 0.048 0.000 0.887 138 V CB 1.889 33.838 31.823 0.210 0.000 0.991 138 V HN 0.985 nan 8.190 nan 0.000 0.434 139 T N 0.519 115.073 114.554 0.001 0.000 2.900 139 T HA 0.955 5.269 4.350 -0.060 0.000 0.295 139 T C -0.168 174.443 174.700 -0.149 0.000 1.044 139 T CA -0.359 61.675 62.100 -0.111 0.000 0.995 139 T CB 2.104 70.872 68.868 -0.168 0.000 1.072 139 T HN 1.413 nan 8.240 nan 0.000 0.473 140 G N -0.054 108.569 108.800 -0.294 0.000 2.328 140 G HA2 0.411 4.335 3.960 -0.060 0.000 0.295 140 G HA3 0.411 4.335 3.960 -0.060 0.000 0.295 140 G C -1.243 173.452 174.900 -0.342 0.000 1.413 140 G CA -0.849 44.080 45.100 -0.284 0.000 0.817 140 G HN 0.654 nan 8.290 nan 0.000 0.546 141 W N 1.033 122.359 121.300 0.043 0.000 3.123 141 W HA 0.365 4.992 4.660 -0.055 0.000 0.383 141 W C 1.178 177.721 176.519 0.040 0.000 1.102 141 W CA -0.178 57.184 57.345 0.028 0.000 1.865 141 W CB 0.740 30.218 29.460 0.030 0.000 1.111 141 W HN 0.827 nan 8.180 nan 0.000 0.621 142 G N 1.342 110.264 108.800 0.203 0.000 2.716 142 G HA2 -0.037 3.887 3.960 -0.060 0.000 0.251 142 G HA3 -0.037 3.887 3.960 -0.060 0.000 0.251 142 G C 0.268 175.236 174.900 0.115 0.000 1.224 142 G CA -0.482 44.708 45.100 0.150 0.000 0.891 142 G HN 0.145 nan 8.290 nan 0.000 0.561 143 N N -0.792 117.965 118.700 0.094 0.000 2.345 143 N HA -0.017 4.687 4.740 -0.060 0.000 0.243 143 N C 1.199 176.747 175.510 0.062 0.000 1.246 143 N CA -0.308 52.787 53.050 0.074 0.000 0.863 143 N CB 0.939 39.464 38.487 0.063 0.000 1.096 143 N HN 0.323 nan 8.380 nan 0.000 0.446 144 L N 0.862 122.117 121.223 0.053 0.000 2.492 144 L HA 0.091 4.395 4.340 -0.060 0.000 0.223 144 L C 0.389 177.282 176.870 0.038 0.000 1.132 144 L CA 0.925 55.791 54.840 0.043 0.000 0.850 144 L CB -0.227 41.854 42.059 0.037 0.000 0.966 144 L HN 0.444 nan 8.230 nan 0.000 0.454 145 K N -0.753 119.671 120.400 0.039 0.000 2.546 145 K HA 0.124 4.408 4.320 -0.060 0.000 0.264 145 K C 0.160 176.782 176.600 0.036 0.000 0.937 145 K CA -0.499 55.808 56.287 0.034 0.000 0.833 145 K CB 2.576 35.093 32.500 0.029 0.000 1.378 145 K HN -0.223 nan 8.250 nan 0.000 0.432 146 E N 0.740 120.960 120.200 0.033 0.000 2.085 146 E HA -0.129 4.185 4.350 -0.060 0.000 0.194 146 E C -0.041 176.578 176.600 0.031 0.000 0.994 146 E CA 1.669 58.089 56.400 0.033 0.000 0.801 146 E CB 0.364 30.082 29.700 0.030 0.000 0.743 146 E HN 0.658 nan 8.360 nan 0.000 0.453 150 G N 0.646 109.464 108.800 0.030 0.000 2.404 150 G HA2 0.144 4.068 3.960 -0.060 0.000 0.214 150 G HA3 0.144 4.068 3.960 -0.060 0.000 0.214 150 G C 0.794 175.722 174.900 0.046 0.000 1.189 150 G CA 1.239 46.360 45.100 0.036 0.000 0.789 150 G HN 0.498 nan 8.290 nan 0.000 0.533 151 Q N 0.418 120.246 119.800 0.047 0.000 2.365 151 Q HA 0.365 4.669 4.340 -0.060 0.000 0.269 151 Q C -2.709 173.329 176.000 0.062 0.000 1.061 151 Q CA -2.013 53.828 55.803 0.063 0.000 0.816 151 Q CB 3.013 31.789 28.738 0.063 0.000 1.325 151 Q HN 0.157 nan 8.270 nan 0.000 0.446 152 P HA 0.055 nan 4.420 nan 0.000 0.281 152 P C 0.079 177.426 177.300 0.078 0.000 1.249 152 P CA -0.170 62.974 63.100 0.073 0.000 0.810 152 P CB 1.696 33.446 31.700 0.083 0.000 1.008 153 S N 1.098 116.824 115.700 0.044 0.000 2.425 153 S HA 0.059 4.493 4.470 -0.060 0.000 0.225 153 S C 0.879 175.489 174.600 0.018 0.000 1.024 153 S CA 0.819 59.035 58.200 0.028 0.000 0.951 153 S CB -0.441 62.766 63.200 0.011 0.000 0.796 153 S HN 0.464 nan 8.310 nan 0.000 0.498 154 V N -1.107 118.797 119.914 -0.016 0.000 3.167 154 V HA 0.676 4.760 4.120 -0.060 0.000 0.310 154 V C -0.356 175.687 176.094 -0.085 0.000 1.207 154 V CA -1.472 60.746 62.300 -0.136 0.000 1.059 154 V CB 1.005 32.485 31.823 -0.571 0.000 1.079 154 V HN 0.210 nan 8.190 nan 0.000 0.446 155 L N 2.473 123.573 121.223 -0.205 0.000 2.578 155 L HA 0.255 4.559 4.340 -0.060 0.000 0.279 155 L C 0.221 176.915 176.870 -0.294 0.000 1.227 155 L CA 1.209 55.756 54.840 -0.489 0.000 0.900 155 L CB -0.092 41.666 42.059 -0.502 0.000 1.144 155 L HN 0.825 nan 8.230 nan 0.000 0.496 156 Q N 3.792 123.416 119.800 -0.294 0.000 2.257 156 Q HA 0.633 4.937 4.340 -0.060 0.000 0.262 156 Q C -1.119 174.795 176.000 -0.143 0.000 0.997 156 Q CA -0.562 55.151 55.803 -0.150 0.000 0.873 156 Q CB 2.377 31.063 28.738 -0.086 0.000 1.312 156 Q HN 0.554 nan 8.270 nan 0.000 0.450 157 V N 0.953 120.820 119.914 -0.078 0.000 2.888 157 V HA 0.749 4.833 4.120 -0.060 0.000 0.309 157 V C -1.646 174.440 176.094 -0.013 0.000 1.114 157 V CA -0.643 61.619 62.300 -0.062 0.000 0.940 157 V CB 2.353 34.132 31.823 -0.073 0.000 1.021 157 V HN 0.524 nan 8.190 nan 0.000 0.426 158 V N 6.272 126.189 119.914 0.006 0.000 2.851 158 V HA 0.647 4.731 4.120 -0.060 0.000 0.307 158 V C -1.191 174.927 176.094 0.039 0.000 1.129 158 V CA -0.670 61.657 62.300 0.045 0.000 0.932 158 V CB 2.619 34.488 31.823 0.077 0.000 1.024 158 V HN 1.000 nan 8.190 nan 0.000 0.426 159 N N 5.886 124.624 118.700 0.064 0.000 2.473 159 N HA 0.735 5.439 4.740 -0.060 0.000 0.291 159 N C -1.187 174.354 175.510 0.051 0.000 1.083 159 N CA -0.245 52.825 53.050 0.034 0.000 0.951 159 N CB 2.097 40.613 38.487 0.049 0.000 1.164 159 N HN 0.582 nan 8.380 nan 0.000 0.480 160 L N 1.937 123.142 121.223 -0.030 0.000 2.455 160 L HA 0.491 4.795 4.340 -0.060 0.000 0.264 160 L C -2.490 174.313 176.870 -0.110 0.000 0.968 160 L CA -1.880 52.875 54.840 -0.141 0.000 0.827 160 L CB 3.159 45.231 42.059 0.021 0.000 1.317 160 L HN 0.258 nan 8.230 nan 0.000 0.407 161 P HA 0.255 nan 4.420 nan 0.000 0.279 161 P C -0.389 176.898 177.300 -0.022 0.000 1.239 161 P CA -0.248 62.791 63.100 -0.102 0.000 0.789 161 P CB 1.166 32.774 31.700 -0.153 0.000 0.933 162 I N 1.862 122.453 120.570 0.034 0.000 2.754 162 I HA 0.062 4.196 4.170 -0.060 0.000 0.285 162 I C 0.609 176.675 176.117 -0.085 0.000 1.166 162 I CA 0.033 61.312 61.300 -0.034 0.000 1.417 162 I CB 0.507 38.441 38.000 -0.110 0.000 1.382 162 I HN 0.059 nan 8.210 nan 0.000 0.588 163 V N 5.150 124.979 119.914 -0.141 0.000 2.581 163 V HA 0.199 4.283 4.120 -0.060 0.000 0.303 163 V C -0.223 175.755 176.094 -0.194 0.000 1.041 163 V CA -0.891 61.279 62.300 -0.218 0.000 0.907 163 V CB 1.872 33.425 31.823 -0.451 0.000 0.994 163 V HN 0.652 nan 8.190 nan 0.000 0.442 164 E N 2.835 122.938 120.200 -0.163 0.000 2.502 164 E HA 0.035 4.349 4.350 -0.060 0.000 0.261 164 E C 1.164 177.698 176.600 -0.110 0.000 0.974 164 E CA 0.193 56.523 56.400 -0.116 0.000 0.936 164 E CB 0.303 29.951 29.700 -0.086 0.000 0.926 164 E HN 0.385 nan 8.360 nan 0.000 0.459 165 R N 3.585 124.050 120.500 -0.059 0.000 2.091 165 R HA -0.144 4.159 4.340 -0.060 0.000 0.238 165 R C -0.817 175.479 176.300 -0.007 0.000 1.136 165 R CA 1.486 57.577 56.100 -0.015 0.000 0.959 165 R CB -1.355 28.959 30.300 0.023 0.000 0.856 165 R HN 0.486 nan 8.270 nan 0.000 0.437 166 P HA -0.089 nan 4.420 nan 0.000 0.217 166 P C 1.517 178.813 177.300 -0.007 0.000 1.150 166 P CA 0.945 64.046 63.100 0.002 0.000 0.832 166 P CB 0.012 31.711 31.700 -0.003 0.000 0.787 167 V N -0.823 119.054 119.914 -0.061 0.000 2.427 167 V HA -0.256 3.828 4.120 -0.060 0.000 0.248 167 V C 2.511 178.532 176.094 -0.122 0.000 1.051 167 V CA 1.785 64.024 62.300 -0.101 0.000 1.048 167 V CB -1.426 30.278 31.823 -0.198 0.000 0.666 167 V HN 0.211 nan 8.190 nan 0.000 0.456 168 c N 0.336 118.845 118.600 -0.152 0.000 2.436 168 c HA -0.136 4.398 4.570 -0.060 0.000 0.277 168 c C 3.231 177.459 174.090 0.231 0.000 1.241 168 c CA 1.556 57.852 56.329 -0.056 0.000 1.721 168 c CB -1.192 41.272 42.510 -0.077 0.000 2.043 168 c HN 0.660 nan 8.230 nan 0.000 0.472 169 K N 0.308 120.809 120.400 0.168 0.000 2.057 169 K HA -0.189 4.094 4.320 -0.060 0.000 0.207 169 K C 1.454 178.144 176.600 0.150 0.000 1.049 169 K CA 2.178 58.571 56.287 0.176 0.000 0.931 169 K CB -0.890 31.680 32.500 0.116 0.000 0.714 169 K HN 0.525 nan 8.250 nan 0.000 0.440 170 D N 0.120 120.590 120.400 0.117 0.000 2.371 170 D HA -0.062 4.542 4.640 -0.060 0.000 0.221 170 D C 1.939 178.326 176.300 0.145 0.000 0.986 170 D CA 1.512 55.576 54.000 0.107 0.000 0.899 170 D CB 0.217 41.064 40.800 0.078 0.000 0.902 170 D HN 0.595 nan 8.370 nan 0.000 0.530 171 S N -1.701 114.124 115.700 0.209 0.000 2.558 171 S HA 0.055 4.489 4.470 -0.060 0.000 0.217 171 S C 0.921 175.667 174.600 0.243 0.000 0.975 171 S CA -0.062 58.297 58.200 0.265 0.000 0.912 171 S CB 0.524 63.985 63.200 0.436 0.000 0.776 171 S HN 0.052 nan 8.310 nan 0.000 0.526 172 T N 0.002 114.689 114.554 0.222 0.000 2.883 172 T HA 0.500 4.814 4.350 -0.060 0.000 0.301 172 T C 0.100 174.866 174.700 0.110 0.000 1.158 172 T CA -0.823 61.389 62.100 0.187 0.000 1.007 172 T CB 1.652 70.675 68.868 0.258 0.000 1.186 172 T HN 0.156 nan 8.240 nan 0.000 0.499 173 R N 1.270 121.808 120.500 0.062 0.000 2.246 173 R HA 0.259 4.563 4.340 -0.060 0.000 0.199 173 R C 0.722 177.006 176.300 -0.026 0.000 0.984 173 R CA 0.043 56.153 56.100 0.016 0.000 1.015 173 R CB 0.063 30.363 30.300 0.000 0.000 0.930 173 R HN 0.465 nan 8.270 nan 0.000 0.475 174 I N 2.283 122.817 120.570 -0.059 0.000 2.752 174 I HA -0.050 4.084 4.170 -0.060 0.000 0.287 174 I C 0.847 176.909 176.117 -0.091 0.000 1.188 174 I CA 0.169 61.369 61.300 -0.166 0.000 1.427 174 I CB 0.157 37.911 38.000 -0.410 0.000 1.365 174 I HN 0.070 nan 8.210 nan 0.000 0.585 175 R N 5.800 126.229 120.500 -0.119 0.000 2.343 175 R HA 0.214 4.518 4.340 -0.060 0.000 0.326 175 R C -0.640 175.643 176.300 -0.028 0.000 1.055 175 R CA -0.560 55.504 56.100 -0.060 0.000 0.961 175 R CB 0.266 30.522 30.300 -0.074 0.000 0.978 175 R HN 0.330 nan 8.270 nan 0.000 0.443 176 I N 4.154 124.756 120.570 0.052 0.000 2.472 176 I HA 0.148 4.282 4.170 -0.060 0.000 0.290 176 I C 0.939 177.121 176.117 0.107 0.000 1.016 176 I CA -0.129 61.252 61.300 0.134 0.000 1.348 176 I CB 1.209 39.345 38.000 0.227 0.000 1.417 176 I HN 0.706 nan 8.210 nan 0.000 0.521 177 T N 0.342 114.972 114.554 0.126 0.000 2.942 177 T HA 0.393 4.707 4.350 -0.060 0.000 0.289 177 T C 0.528 175.296 174.700 0.113 0.000 1.044 177 T CA -0.691 61.460 62.100 0.086 0.000 1.023 177 T CB 1.736 70.633 68.868 0.049 0.000 1.123 177 T HN 0.423 nan 8.240 nan 0.000 0.512 178 D N 0.525 120.963 120.400 0.064 0.000 2.310 178 D HA -0.040 4.564 4.640 -0.060 0.000 0.212 178 D C 1.053 177.374 176.300 0.036 0.000 0.965 178 D CA 0.629 54.660 54.000 0.051 0.000 0.879 178 D CB -0.118 40.679 40.800 -0.005 0.000 0.921 178 D HN 0.478 nan 8.370 nan 0.000 0.510 179 N N 0.087 118.817 118.700 0.050 0.000 2.434 179 N HA 0.051 4.754 4.740 -0.060 0.000 0.196 179 N C 0.172 175.818 175.510 0.227 0.000 1.183 179 N CA 0.292 53.388 53.050 0.076 0.000 0.849 179 N CB 0.372 38.867 38.487 0.013 0.000 0.992 179 N HN 0.304 nan 8.380 nan 0.000 0.460 180 M N 0.127 119.902 119.600 0.291 0.000 2.501 180 M HA 0.454 4.898 4.480 -0.060 0.000 0.293 180 M C -1.111 175.420 176.300 0.384 0.000 1.192 180 M CA -1.006 54.484 55.300 0.317 0.000 0.886 180 M CB 2.487 35.304 32.600 0.362 0.000 1.710 180 M HN -0.068 nan 8.290 nan 0.000 0.457 181 F N 0.056 120.088 119.950 0.136 0.000 2.629 181 F HA 0.921 5.412 4.527 -0.061 0.000 0.316 181 F C -0.867 174.805 175.800 -0.214 0.000 1.081 181 F CA -1.340 56.637 58.000 -0.039 0.000 0.954 181 F CB 0.951 39.855 39.000 -0.160 0.000 1.337 181 F HN 0.808 nan 8.300 nan 0.000 0.474 182 c N 1.605 120.046 118.600 -0.264 0.000 2.614 182 c HA 1.018 5.552 4.570 -0.060 0.000 0.320 182 c C -0.571 173.376 174.090 -0.239 0.000 1.200 182 c CA -0.111 55.828 56.329 -0.651 0.000 1.700 182 c CB 0.719 42.371 42.510 -1.430 0.000 2.275 182 c HN 1.505 nan 8.230 nan 0.000 0.492 183 A N 1.775 124.530 122.820 -0.108 0.000 2.488 183 A HA 0.736 5.020 4.320 -0.060 0.000 0.298 183 A C -1.525 176.146 177.584 0.145 0.000 1.044 183 A CA -0.439 51.601 52.037 0.005 0.000 0.693 183 A CB 0.656 19.625 19.000 -0.053 0.000 1.272 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.159 121.553 120.300 0.158 0.000 2.301 184 Y HA 0.281 4.795 4.550 -0.061 0.000 0.328 184 Y C 1.510 177.492 175.900 0.137 0.000 1.242 184 Y CA 0.117 58.302 58.100 0.142 0.000 1.323 184 Y CB 1.151 39.656 38.460 0.075 0.000 1.266 184 Y HN 0.737 nan 8.280 nan 0.000 0.527 185 K N 1.156 121.767 120.400 0.352 0.000 2.418 185 K HA 0.026 4.310 4.320 -0.060 0.000 0.195 185 K C -0.006 176.679 176.600 0.141 0.000 1.035 185 K CA 0.104 56.541 56.287 0.250 0.000 1.003 185 K CB -0.066 32.585 32.500 0.250 0.000 0.793 185 K HN 0.590 nan 8.250 nan 0.000 0.494 186 K N 1.382 121.583 120.400 -0.333 0.000 2.315 186 K HA -0.265 4.019 4.320 -0.060 0.000 0.278 186 K C -0.092 176.318 176.600 -0.317 0.000 1.367 186 K CA 1.113 57.105 56.287 -0.493 0.000 1.203 186 K CB -0.161 31.740 32.500 -0.999 0.000 0.726 186 K HN 0.220 nan 8.250 nan 0.000 0.477 187 R N -0.208 120.218 120.500 -0.123 0.000 3.029 187 R HA 0.780 5.084 4.340 -0.060 0.000 0.239 187 R C -0.230 176.194 176.300 0.208 0.000 1.351 187 R CA -0.756 55.393 56.100 0.082 0.000 1.052 187 R CB 1.928 32.249 30.300 0.035 0.000 1.354 187 R HN 0.880 nan 8.270 nan 0.000 0.499 188 G N 0.792 109.693 108.800 0.168 0.000 2.653 188 G HA2 0.181 4.105 3.960 -0.060 0.000 0.656 188 G HA3 0.181 4.105 3.960 -0.060 0.000 0.656 188 G C -1.932 173.053 174.900 0.142 0.000 1.419 188 G CA -0.692 44.504 45.100 0.159 0.000 0.862 188 G HN 0.559 nan 8.290 nan 0.000 0.639 189 D N -0.307 120.162 120.400 0.114 0.000 2.648 189 D HA 0.745 5.349 4.640 -0.060 0.000 0.244 189 D C 0.435 176.799 176.300 0.106 0.000 1.244 189 D CA 0.640 54.706 54.000 0.109 0.000 0.772 189 D CB 1.867 42.706 40.800 0.066 0.000 1.379 189 D HN 1.170 nan 8.370 nan 0.000 0.428 190 A N 0.350 123.242 122.820 0.119 0.000 2.327 190 A HA 0.670 4.954 4.320 -0.060 0.000 0.255 190 A C 0.161 177.785 177.584 0.067 0.000 1.099 190 A CA -0.072 52.025 52.037 0.099 0.000 0.801 190 A CB 0.532 19.594 19.000 0.102 0.000 1.062 190 A HN 0.682 nan 8.150 nan 0.000 0.496 191 c N -1.146 117.497 118.600 0.072 0.000 3.266 191 c HA 0.520 5.054 4.570 -0.060 0.000 0.369 191 c C -0.266 173.876 174.090 0.086 0.000 1.580 191 c CA -0.378 55.992 56.329 0.069 0.000 1.165 191 c CB 0.636 43.184 42.510 0.063 0.000 1.835 191 c HN 1.112 nan 8.230 nan 0.000 0.433 192 E N 0.448 120.698 120.200 0.083 0.000 2.558 192 E HA 0.356 4.670 4.350 -0.060 0.000 0.255 192 E C 0.995 177.660 176.600 0.108 0.000 0.968 192 E CA 1.537 57.994 56.400 0.094 0.000 0.939 192 E CB -0.063 29.683 29.700 0.076 0.000 0.921 192 E HN 1.714 nan 8.360 nan 0.000 0.477 193 G N 4.353 113.229 108.800 0.126 0.000 2.195 193 G HA2 -0.244 3.680 3.960 -0.060 0.000 0.246 193 G HA3 -0.244 3.680 3.960 -0.060 0.000 0.246 193 G C 0.565 175.567 174.900 0.171 0.000 0.984 193 G CA 0.277 45.465 45.100 0.147 0.000 0.633 193 G HN 0.676 nan 8.290 nan 0.000 0.525 194 D N 0.698 121.188 120.400 0.149 0.000 2.366 194 D HA 0.195 4.799 4.640 -0.060 0.000 0.205 194 D C 1.335 177.725 176.300 0.150 0.000 1.022 194 D CA 0.586 54.671 54.000 0.141 0.000 0.868 194 D CB 0.155 41.023 40.800 0.114 0.000 0.953 194 D HN 0.324 nan 8.370 nan 0.000 0.514 195 S N -0.384 115.416 115.700 0.166 0.000 2.573 195 S HA 0.258 4.692 4.470 -0.060 0.000 0.297 195 S C 1.528 176.187 174.600 0.098 0.000 1.280 195 S CA 0.976 59.288 58.200 0.187 0.000 1.061 195 S CB 0.730 64.112 63.200 0.303 0.000 0.812 195 S HN 0.494 nan 8.310 nan 0.000 0.500 196 G N 2.406 111.255 108.800 0.081 0.000 2.225 196 G HA2 -0.196 3.728 3.960 -0.060 0.000 0.254 196 G HA3 -0.196 3.728 3.960 -0.060 0.000 0.254 196 G C 0.431 175.415 174.900 0.140 0.000 0.988 196 G CA -0.002 45.136 45.100 0.062 0.000 0.625 196 G HN 1.124 nan 8.290 nan 0.000 0.527 197 G N 0.640 109.539 108.800 0.165 0.000 2.599 197 G HA2 0.614 4.538 3.960 -0.060 0.000 0.264 197 G HA3 0.614 4.538 3.960 -0.060 0.000 0.264 197 G C -2.090 172.946 174.900 0.227 0.000 1.200 197 G CA -0.316 44.895 45.100 0.185 0.000 0.896 197 G HN 0.342 nan 8.290 nan 0.000 0.536 198 P HA 0.296 nan 4.420 nan 0.000 0.286 198 P C -1.383 176.091 177.300 0.291 0.000 1.261 198 P CA -0.609 62.644 63.100 0.256 0.000 0.821 198 P CB 1.481 33.313 31.700 0.220 0.000 1.013 199 F N 4.686 124.737 119.950 0.168 0.000 2.332 199 F HA 0.378 4.870 4.527 -0.060 0.000 0.368 199 F C -0.371 175.503 175.800 0.123 0.000 1.110 199 F CA -0.562 57.494 58.000 0.093 0.000 1.087 199 F CB 0.542 39.504 39.000 -0.064 0.000 1.235 199 F HN 0.157 nan 8.300 nan 0.000 0.470 200 V N 4.309 124.153 119.914 -0.117 0.000 2.881 200 V HA 0.736 4.820 4.120 -0.060 0.000 0.316 200 V C -0.665 175.460 176.094 0.050 0.000 1.070 200 V CA -0.954 61.393 62.300 0.078 0.000 0.976 200 V CB 2.103 34.049 31.823 0.204 0.000 1.038 200 V HN 0.793 nan 8.190 nan 0.000 0.446 201 M N 2.323 122.040 119.600 0.194 0.000 2.433 201 M HA 0.518 4.962 4.480 -0.060 0.000 0.290 201 M C -0.943 175.322 176.300 -0.059 0.000 1.173 201 M CA -0.524 54.816 55.300 0.067 0.000 0.905 201 M CB 2.755 35.374 32.600 0.032 0.000 1.692 201 M HN 0.773 nan 8.290 nan 0.000 0.462 202 K N 1.436 121.557 120.400 -0.465 0.000 2.264 202 K HA 0.367 4.650 4.320 -0.060 0.000 0.277 202 K C 0.277 176.651 176.600 -0.376 0.000 1.067 202 K CA -0.134 55.654 56.287 -0.831 0.000 0.900 202 K CB 1.371 32.950 32.500 -1.534 0.000 1.124 202 K HN 0.765 nan 8.250 nan 0.000 0.469 203 S N 3.964 119.569 115.700 -0.159 0.000 2.159 203 S HA -0.178 4.256 4.470 -0.060 0.000 0.163 203 S C 0.853 175.371 174.600 -0.136 0.000 1.394 203 S CA 1.505 59.650 58.200 -0.092 0.000 2.434 203 S CB -0.242 62.976 63.200 0.030 0.000 0.341 203 S HN 1.013 nan 8.310 nan 0.000 0.348 204 N N 1.970 120.666 118.700 -0.006 0.000 2.231 204 N HA -0.317 4.387 4.740 -0.060 0.000 0.232 204 N C -0.038 175.469 175.510 -0.005 0.000 1.357 204 N CA 1.669 54.726 53.050 0.012 0.000 0.795 204 N CB -2.336 36.183 38.487 0.054 0.000 1.266 204 N HN 0.660 nan 8.380 nan 0.000 0.616 205 N N -2.267 116.405 118.700 -0.047 0.000 2.741 205 N HA -0.212 4.491 4.740 -0.060 0.000 0.251 205 N C -0.788 174.651 175.510 -0.120 0.000 1.112 205 N CA 1.283 54.272 53.050 -0.101 0.000 0.750 205 N CB -0.994 37.457 38.487 -0.061 0.000 1.119 205 N HN 0.685 nan 8.380 nan 0.000 0.561 206 R N -0.822 119.626 120.500 -0.086 0.000 2.540 206 R HA 0.362 4.666 4.340 -0.060 0.000 0.287 206 R C -0.264 175.900 176.300 -0.225 0.000 0.980 206 R CA -0.548 55.479 56.100 -0.122 0.000 0.966 206 R CB 0.722 30.910 30.300 -0.187 0.000 1.106 206 R HN 0.044 nan 8.270 nan 0.000 0.480 207 W N 1.992 123.176 121.300 -0.192 0.000 2.287 207 W HA 0.234 4.862 4.660 -0.054 0.000 0.313 207 W C -0.466 175.725 176.519 -0.548 0.000 1.267 207 W CA 0.116 57.312 57.345 -0.249 0.000 1.201 207 W CB 0.416 29.742 29.460 -0.223 0.000 1.196 207 W HN 0.400 nan 8.180 nan 0.000 0.536 208 Y N 1.549 121.846 120.300 -0.005 0.000 2.364 208 Y HA 0.217 4.732 4.550 -0.059 0.000 0.340 208 Y C 0.211 176.099 175.900 -0.019 0.000 0.975 208 Y CA -1.276 56.794 58.100 -0.049 0.000 1.089 208 Y CB 1.681 40.121 38.460 -0.034 0.000 1.192 208 Y HN 0.306 nan 8.280 nan 0.000 0.454 209 Q N 3.704 123.556 119.800 0.088 0.000 2.377 209 Q HA 0.217 4.521 4.340 -0.060 0.000 0.249 209 Q C -0.014 176.125 176.000 0.232 0.000 1.005 209 Q CA -0.465 55.416 55.803 0.130 0.000 0.912 209 Q CB 0.694 29.467 28.738 0.057 0.000 1.223 209 Q HN 0.780 nan 8.270 nan 0.000 0.459 210 M N 1.909 121.686 119.600 0.296 0.000 2.486 210 M HA 0.265 4.709 4.480 -0.060 0.000 0.264 210 M C 0.742 177.278 176.300 0.393 0.000 1.125 210 M CA 0.524 55.981 55.300 0.262 0.000 1.144 210 M CB 0.017 32.710 32.600 0.155 0.000 1.353 210 M HN 0.547 nan 8.290 nan 0.000 0.466 211 G N 0.319 109.421 108.800 0.503 0.000 2.642 211 G HA2 0.740 4.664 3.960 -0.060 0.000 0.293 211 G HA3 0.740 4.664 3.960 -0.060 0.000 0.293 211 G C -1.413 173.720 174.900 0.388 0.000 1.341 211 G CA -0.586 44.787 45.100 0.455 0.000 0.916 211 G HN 0.136 nan 8.290 nan 0.000 0.474 212 I N 0.701 121.464 120.570 0.323 0.000 2.436 212 I HA 0.246 4.380 4.170 -0.060 0.000 0.289 212 I C -0.022 176.246 176.117 0.252 0.000 1.010 212 I CA -1.084 60.386 61.300 0.284 0.000 1.098 212 I CB 2.353 40.479 38.000 0.209 0.000 1.266 212 I HN 0.115 nan 8.210 nan 0.000 0.434 213 V N 5.086 125.149 119.914 0.247 0.000 2.475 213 V HA -0.050 4.034 4.120 -0.060 0.000 0.292 213 V C 0.940 177.070 176.094 0.060 0.000 1.003 213 V CA 0.789 63.108 62.300 0.032 0.000 1.120 213 V CB 0.610 32.502 31.823 0.115 0.000 0.937 213 V HN 0.989 nan 8.190 nan 0.000 0.476 214 S N 5.354 121.012 115.700 -0.070 0.000 2.979 214 S HA 0.299 4.733 4.470 -0.060 0.000 0.243 214 S C 0.033 174.737 174.600 0.173 0.000 1.036 214 S CA -0.058 58.256 58.200 0.191 0.000 0.846 214 S CB 0.534 63.855 63.200 0.202 0.000 0.806 214 S HN 0.867 nan 8.310 nan 0.000 0.568 215 W N -0.196 121.028 121.300 -0.125 0.000 3.005 215 W HA 0.655 5.279 4.660 -0.061 0.000 0.343 215 W C -0.502 175.987 176.519 -0.050 0.000 1.243 215 W CA -0.629 56.634 57.345 -0.137 0.000 1.186 215 W CB 0.354 29.710 29.460 -0.173 0.000 1.453 215 W HN 0.437 nan 8.180 nan 0.000 0.575 216 G N 0.287 109.227 108.800 0.234 0.000 2.550 216 G HA2 0.498 4.422 3.960 -0.060 0.000 0.293 216 G HA3 0.498 4.422 3.960 -0.060 0.000 0.293 216 G C -1.987 173.058 174.900 0.242 0.000 1.402 216 G CA -0.852 44.331 45.100 0.138 0.000 0.784 216 G HN 0.498 nan 8.290 nan 0.000 0.482 220 c N 0.633 119.253 118.600 0.033 0.000 3.370 220 c HA 0.797 5.330 4.570 -0.060 0.000 0.190 220 c C 0.147 174.249 174.090 0.021 0.000 1.647 220 c CA -0.632 55.715 56.329 0.030 0.000 1.277 220 c CB -1.364 41.170 42.510 0.039 0.000 2.037 220 c HN 0.598 nan 8.230 nan 0.000 0.537 221 R N 0.291 120.773 120.500 -0.029 0.000 2.907 221 R HA 0.146 4.450 4.340 -0.060 0.000 0.246 221 R C -2.040 174.216 176.300 -0.073 0.000 1.082 221 R CA -0.683 55.398 56.100 -0.032 0.000 1.003 221 R CB 0.961 31.252 30.300 -0.015 0.000 1.261 221 R HN 0.211 nan 8.270 nan 0.000 0.474 222 D N 0.600 120.970 120.400 -0.050 0.000 2.533 222 D HA 0.196 4.799 4.640 -0.060 0.000 0.236 222 D C 1.393 177.647 176.300 -0.078 0.000 1.137 222 D CA 2.448 56.412 54.000 -0.060 0.000 0.867 222 D CB 0.678 41.466 40.800 -0.020 0.000 1.170 222 D HN 0.753 nan 8.370 nan 0.000 0.474 223 G N 1.672 110.393 108.800 -0.133 0.000 2.179 223 G HA2 -0.248 3.676 3.960 -0.060 0.000 0.260 223 G HA3 -0.248 3.676 3.960 -0.060 0.000 0.260 223 G C 0.255 175.065 174.900 -0.150 0.000 0.977 223 G CA 0.158 45.207 45.100 -0.084 0.000 0.641 223 G HN 0.430 nan 8.290 nan 0.000 0.533 224 K N -0.445 119.766 120.400 -0.314 0.000 2.267 224 K HA 0.731 5.015 4.320 -0.060 0.000 0.246 224 K C -0.993 175.255 176.600 -0.587 0.000 0.954 224 K CA -0.720 55.434 56.287 -0.222 0.000 0.824 224 K CB 1.684 34.160 32.500 -0.039 0.000 1.167 224 K HN 0.193 nan 8.250 nan 0.000 0.431 225 Y N -1.129 119.176 120.300 0.008 0.000 2.499 225 Y HA 0.404 4.917 4.550 -0.060 0.000 0.347 225 Y C 0.961 176.738 175.900 -0.205 0.000 0.987 225 Y CA -1.034 56.987 58.100 -0.132 0.000 1.044 225 Y CB 1.941 40.227 38.460 -0.289 0.000 1.245 225 Y HN 0.715 nan 8.280 nan 0.000 0.461 226 G N 1.743 110.507 108.800 -0.060 0.000 2.406 226 G HA2 0.370 4.294 3.960 -0.060 0.000 0.251 226 G HA3 0.370 4.294 3.960 -0.060 0.000 0.251 226 G C -1.275 173.293 174.900 -0.552 0.000 1.271 226 G CA -0.043 44.922 45.100 -0.224 0.000 0.859 226 G HN 0.346 nan 8.290 nan 0.000 0.540 227 F N 0.336 119.734 119.950 -0.919 0.000 2.492 227 F HA 0.571 5.061 4.527 -0.061 0.000 0.327 227 F C -0.412 174.709 175.800 -1.133 0.000 1.079 227 F CA -0.476 56.921 58.000 -1.005 0.000 0.967 227 F CB 2.154 40.212 39.000 -1.571 0.000 1.169 227 F HN 0.348 nan 8.300 nan 0.000 0.472 228 Y N 0.025 119.976 120.300 -0.582 0.000 2.406 228 Y HA 0.344 4.857 4.550 -0.062 0.000 0.340 228 Y C 0.102 175.754 175.900 -0.412 0.000 0.975 228 Y CA -1.308 56.400 58.100 -0.655 0.000 1.056 228 Y CB 1.797 39.416 38.460 -1.402 0.000 1.210 228 Y HN 0.433 nan 8.280 nan 0.000 0.448 229 T N 3.177 117.744 114.554 0.022 0.000 2.902 229 T HA -0.082 4.232 4.350 -0.060 0.000 0.301 229 T C -0.180 174.678 174.700 0.264 0.000 1.012 229 T CA 0.212 62.404 62.100 0.152 0.000 1.151 229 T CB -0.224 68.744 68.868 0.167 0.000 0.946 229 T HN 0.450 nan 8.240 nan 0.000 0.542 230 H N 4.594 123.806 119.070 0.236 0.000 2.969 230 H HA 0.211 4.731 4.556 -0.060 0.000 0.269 230 H C 0.950 176.430 175.328 0.254 0.000 1.223 230 H CA -0.752 55.508 56.048 0.354 0.000 1.400 230 H CB -0.073 29.883 29.762 0.323 0.000 1.500 230 H HN 0.382 nan 8.280 nan 0.000 0.486 231 V N 5.938 126.122 119.914 0.451 0.000 2.287 231 V HA -0.290 3.794 4.120 -0.060 0.000 0.248 231 V C 2.226 178.534 176.094 0.355 0.000 1.053 231 V CA 1.997 64.508 62.300 0.352 0.000 1.027 231 V CB -0.935 31.072 31.823 0.306 0.000 0.646 231 V HN 0.644 nan 8.190 nan 0.000 0.447 232 F N 1.330 121.481 119.950 0.335 0.000 2.161 232 F HA -0.156 4.335 4.527 -0.061 0.000 0.300 232 F C 2.523 178.427 175.800 0.172 0.000 1.089 232 F CA 1.559 59.700 58.000 0.236 0.000 1.282 232 F CB -0.329 38.804 39.000 0.221 0.000 1.010 232 F HN -0.028 nan 8.300 nan 0.000 0.485 233 R N 0.358 120.786 120.500 -0.119 0.000 2.148 233 R HA -0.027 4.276 4.340 -0.060 0.000 0.227 233 R C 1.594 177.764 176.300 -0.217 0.000 1.103 233 R CA 1.150 57.036 56.100 -0.357 0.000 0.983 233 R CB -0.604 29.459 30.300 -0.394 0.000 0.874 233 R HN 0.384 nan 8.270 nan 0.000 0.451 234 L N 0.067 121.262 121.223 -0.046 0.000 2.818 234 L HA 0.196 4.500 4.340 -0.060 0.000 0.243 234 L C 1.801 178.763 176.870 0.153 0.000 1.185 234 L CA -0.147 54.741 54.840 0.080 0.000 0.988 234 L CB 0.242 42.373 42.059 0.120 0.000 1.292 234 L HN -0.113 nan 8.230 nan 0.000 0.519 235 K N 1.008 121.400 120.400 -0.014 0.000 2.147 235 K HA -0.126 4.158 4.320 -0.060 0.000 0.205 235 K C 1.956 178.563 176.600 0.012 0.000 1.049 235 K CA 1.287 57.584 56.287 0.017 0.000 0.936 235 K CB 0.186 32.674 32.500 -0.020 0.000 0.722 235 K HN 0.148 nan 8.250 nan 0.000 0.446 236 K N -0.736 119.657 120.400 -0.011 0.000 2.063 236 K HA -0.210 4.074 4.320 -0.060 0.000 0.208 236 K C 1.932 178.571 176.600 0.065 0.000 1.048 236 K CA 1.795 58.090 56.287 0.012 0.000 0.928 236 K CB -0.376 32.130 32.500 0.010 0.000 0.713 236 K HN 0.347 nan 8.250 nan 0.000 0.442 237 W N 2.004 123.299 121.300 -0.007 0.000 2.381 237 W HA -0.118 4.505 4.660 -0.062 0.000 0.301 237 W C 1.622 178.116 176.519 -0.042 0.000 1.205 237 W CA 1.139 58.483 57.345 -0.002 0.000 1.285 237 W CB -0.255 29.266 29.460 0.101 0.000 1.133 237 W HN -0.080 nan 8.180 nan 0.000 0.521 238 I N 0.763 121.301 120.570 -0.053 0.000 2.163 238 I HA -0.389 3.745 4.170 -0.060 0.000 0.243 238 I C 2.889 178.735 176.117 -0.451 0.000 1.085 238 I CA 2.167 63.254 61.300 -0.355 0.000 1.347 238 I CB -1.451 36.510 38.000 -0.066 0.000 1.044 238 I HN 0.286 nan 8.210 nan 0.000 0.408 239 Q N 1.220 120.862 119.800 -0.264 0.000 2.119 239 Q HA -0.267 4.037 4.340 -0.060 0.000 0.201 239 Q C 2.148 177.974 176.000 -0.290 0.000 0.972 239 Q CA 1.996 57.655 55.803 -0.240 0.000 0.847 239 Q CB -0.736 27.927 28.738 -0.125 0.000 0.903 239 Q HN 0.523 nan 8.270 nan 0.000 0.433 240 K N -0.408 119.820 120.400 -0.287 0.000 2.063 240 K HA -0.084 4.200 4.320 -0.060 0.000 0.208 240 K C 2.016 178.391 176.600 -0.376 0.000 1.048 240 K CA 1.525 57.647 56.287 -0.274 0.000 0.928 240 K CB -0.408 31.973 32.500 -0.198 0.000 0.713 240 K HN 0.301 nan 8.250 nan 0.000 0.442 241 V N 0.943 120.505 119.914 -0.587 0.000 2.270 241 V HA -0.224 3.860 4.120 -0.060 0.000 0.245 241 V C 2.230 178.009 176.094 -0.525 0.000 1.043 241 V CA 1.980 63.918 62.300 -0.604 0.000 1.014 241 V CB -0.319 30.871 31.823 -1.056 0.000 0.645 241 V HN 0.320 nan 8.190 nan 0.000 0.447 242 I N 0.205 120.339 120.570 -0.728 0.000 2.394 242 I HA -0.194 3.940 4.170 -0.060 0.000 0.251 242 I C 2.038 177.981 176.117 -0.289 0.000 1.136 242 I CA 1.324 62.209 61.300 -0.692 0.000 1.425 242 I CB -0.403 37.048 38.000 -0.915 0.000 1.079 242 I HN 0.322 nan 8.210 nan 0.000 0.425 243 D N 0.259 120.493 120.400 -0.276 0.000 2.224 243 D HA -0.123 4.481 4.640 -0.060 0.000 0.205 243 D C 1.317 177.500 176.300 -0.195 0.000 0.965 243 D CA 0.563 54.455 54.000 -0.181 0.000 0.852 243 D CB -0.117 40.586 40.800 -0.162 0.000 0.947 243 D HN 0.429 nan 8.370 nan 0.000 0.494 255 F N 0.000 119.928 119.950 -0.036 0.000 2.286 255 F HA 0.000 4.491 4.527 -0.060 0.000 0.279 255 F CA 0.000 58.063 58.000 0.105 0.000 1.383 255 F CB 0.000 39.077 39.000 0.129 0.000 1.145 255 F HN 0.000 nan 8.300 nan 0.000 0.574