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 1dit_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 EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.150 176.117 0.054 0.000 1.063 16 I CA 0.000 61.332 61.300 0.054 0.000 1.566 16 I CB 0.000 38.015 38.000 0.026 0.000 1.214 17 V N 5.595 125.548 119.914 0.064 0.000 2.398 17 V HA 0.515 4.565 4.120 -0.116 0.000 0.286 17 V C 0.665 176.798 176.094 0.065 0.000 1.026 17 V CA -0.386 61.950 62.300 0.060 0.000 0.868 17 V CB 1.345 33.205 31.823 0.061 0.000 0.982 17 V HN 0.855 nan 8.190 nan 0.000 0.443 18 E N 1.603 121.835 120.200 0.052 0.000 2.694 18 E HA -0.163 4.117 4.350 -0.116 0.000 0.272 18 E C 0.530 177.163 176.600 0.055 0.000 1.040 18 E CA 1.010 57.440 56.400 0.050 0.000 0.809 18 E CB -1.165 28.573 29.700 0.062 0.000 1.389 18 E HN 1.012 nan 8.360 nan 0.000 0.413 19 G N -0.267 108.561 108.800 0.046 0.000 2.671 19 G HA2 0.736 4.626 3.960 -0.116 0.000 0.275 19 G HA3 0.736 4.626 3.960 -0.116 0.000 0.275 19 G C -0.055 174.858 174.900 0.022 0.000 1.368 19 G CA 0.362 45.485 45.100 0.037 0.000 1.044 19 G HN 0.275 nan 8.290 nan 0.000 0.543 20 S N -1.225 114.482 115.700 0.011 0.000 2.685 20 S HA 0.501 4.902 4.470 -0.116 0.000 0.282 20 S C -1.648 172.950 174.600 -0.004 0.000 1.159 20 S CA -0.978 57.227 58.200 0.008 0.000 0.833 20 S CB 1.814 65.022 63.200 0.014 0.000 1.151 20 S HN 0.440 nan 8.310 nan 0.000 0.485 21 D N 1.549 121.953 120.400 0.006 0.000 2.424 21 D HA 0.467 5.037 4.640 -0.116 0.000 0.244 21 D C 0.519 176.833 176.300 0.025 0.000 1.134 21 D CA 0.231 54.236 54.000 0.010 0.000 0.881 21 D CB 0.682 41.504 40.800 0.036 0.000 1.191 21 D HN 0.833 nan 8.370 nan 0.000 0.445 22 A N 2.815 125.650 122.820 0.024 0.000 2.483 22 A HA 0.079 4.329 4.320 -0.116 0.000 0.238 22 A C 0.653 178.302 177.584 0.108 0.000 1.070 22 A CA -0.161 51.894 52.037 0.031 0.000 0.770 22 A CB 0.199 19.209 19.000 0.017 0.000 1.008 22 A HN 0.538 nan 8.150 nan 0.000 0.497 23 E N 0.508 120.711 120.200 0.004 0.000 2.369 23 E HA 0.230 4.510 4.350 -0.116 0.000 0.255 23 E C -0.160 176.367 176.600 -0.122 0.000 1.172 23 E CA -0.505 55.873 56.400 -0.038 0.000 0.932 23 E CB 0.493 30.161 29.700 -0.053 0.000 1.040 23 E HN 0.506 nan 8.360 nan 0.000 0.454 24 I N 1.426 121.877 120.570 -0.199 0.000 2.588 24 I HA 0.007 4.107 4.170 -0.116 0.000 0.283 24 I C 1.404 177.445 176.117 -0.126 0.000 1.119 24 I CA 0.767 61.914 61.300 -0.254 0.000 1.419 24 I CB 0.012 37.889 38.000 -0.204 0.000 1.394 24 I HN 0.921 nan 8.210 nan 0.000 0.562 25 G N 5.307 114.051 108.800 -0.094 0.000 2.155 25 G HA2 -0.339 3.551 3.960 -0.116 0.000 0.257 25 G HA3 -0.339 3.551 3.960 -0.116 0.000 0.257 25 G C 0.997 175.735 174.900 -0.270 0.000 0.983 25 G CA 0.627 45.641 45.100 -0.143 0.000 0.676 25 G HN 0.641 nan 8.290 nan 0.000 0.528 26 M N -0.136 119.304 119.600 -0.266 0.000 2.296 26 M HA 0.134 4.544 4.480 -0.116 0.000 0.265 26 M C 1.367 177.296 176.300 -0.618 0.000 1.064 26 M CA 1.868 56.964 55.300 -0.341 0.000 1.109 26 M CB 0.180 32.638 32.600 -0.237 0.000 1.396 26 M HN 0.372 nan 8.290 nan 0.000 0.430 27 S N -0.125 115.145 115.700 -0.716 0.000 2.440 27 S HA 0.312 4.712 4.470 -0.116 0.000 0.142 27 S C -2.247 171.621 174.600 -1.220 0.000 1.578 27 S CA -1.122 56.335 58.200 -1.239 0.000 1.260 27 S CB 0.577 63.374 63.200 -0.671 0.000 1.407 27 S HN 0.111 nan 8.310 nan 0.000 0.392 28 P HA 0.106 nan 4.420 nan 0.000 0.242 28 P C 0.599 177.705 177.300 -0.325 0.000 1.197 28 P CA 0.239 62.996 63.100 -0.571 0.000 0.765 28 P CB -0.434 31.067 31.700 -0.332 0.000 0.936 29 W N -1.319 119.953 121.300 -0.047 0.000 3.211 29 W HA 0.402 4.997 4.660 -0.107 0.000 0.292 29 W C 0.530 177.062 176.519 0.022 0.000 1.268 29 W CA -0.533 56.797 57.345 -0.026 0.000 1.702 29 W CB -1.375 28.061 29.460 -0.040 0.000 1.092 29 W HN -0.185 nan 8.180 nan 0.000 0.643 30 Q N 2.557 122.367 119.800 0.017 0.000 2.239 30 Q HA 0.224 4.494 4.340 -0.116 0.000 0.286 30 Q C -0.516 175.615 176.000 0.218 0.000 1.102 30 Q CA 0.366 56.226 55.803 0.096 0.000 0.936 30 Q CB 0.587 29.259 28.738 -0.108 0.000 1.127 30 Q HN 0.144 nan 8.270 nan 0.000 0.380 31 V N 5.215 125.294 119.914 0.275 0.000 2.881 31 V HA 0.462 4.512 4.120 -0.116 0.000 0.316 31 V C -0.108 176.221 176.094 0.391 0.000 1.070 31 V CA -0.971 61.504 62.300 0.292 0.000 0.976 31 V CB 1.823 33.783 31.823 0.228 0.000 1.038 31 V HN 0.923 nan 8.190 nan 0.000 0.446 32 M N 3.713 123.482 119.600 0.282 0.000 2.205 32 M HA 0.514 4.924 4.480 -0.116 0.000 0.344 32 M C -1.489 174.923 176.300 0.186 0.000 1.085 32 M CA -0.478 54.947 55.300 0.209 0.000 1.001 32 M CB 1.013 33.539 32.600 -0.123 0.000 1.626 32 M HN 0.531 nan 8.290 nan 0.000 0.442 33 L N 5.631 126.973 121.223 0.199 0.000 2.281 33 L HA 0.439 4.709 4.340 -0.116 0.000 0.285 33 L C -1.394 175.596 176.870 0.200 0.000 1.074 33 L CA -0.193 54.747 54.840 0.166 0.000 0.817 33 L CB 0.814 42.946 42.059 0.121 0.000 1.168 33 L HN 0.703 nan 8.230 nan 0.000 0.434 34 F N 4.514 124.467 119.950 0.005 0.000 2.539 34 F HA 0.451 4.920 4.527 -0.097 0.000 0.318 34 F C 0.227 176.019 175.800 -0.014 0.000 1.135 34 F CA -0.615 57.374 58.000 -0.017 0.000 0.915 34 F CB 1.404 40.381 39.000 -0.038 0.000 1.176 34 F HN 0.398 nan 8.300 nan 0.000 0.440 35 R N 1.779 121.938 120.500 -0.569 0.000 2.542 35 R HA 0.458 4.728 4.340 -0.116 0.000 0.227 35 R C -0.430 175.638 176.300 -0.387 0.000 1.257 35 R CA -0.550 55.338 56.100 -0.352 0.000 1.053 35 R CB 1.015 31.141 30.300 -0.290 0.000 1.463 35 R HN 0.620 nan 8.270 nan 0.000 0.550 36 S N 1.373 117.022 115.700 -0.085 0.000 2.505 36 S HA 0.242 4.642 4.470 -0.116 0.000 0.276 36 S C -2.006 172.545 174.600 -0.082 0.000 1.274 36 S CA -1.460 56.695 58.200 -0.075 0.000 1.053 36 S CB 0.773 63.949 63.200 -0.040 0.000 0.919 36 S HN 0.324 nan 8.310 nan 0.000 0.490 37 P HA 0.072 nan 4.420 nan 0.000 0.272 37 P C -0.861 176.335 177.300 -0.173 0.000 1.248 37 P CA -0.167 62.875 63.100 -0.096 0.000 0.799 37 P CB 0.328 31.977 31.700 -0.086 0.000 0.997 38 Q N 0.845 120.540 119.800 -0.176 0.000 2.340 38 Q HA 0.324 4.594 4.340 -0.116 0.000 0.259 38 Q C -0.140 175.636 176.000 -0.374 0.000 0.964 38 Q CA -0.230 55.375 55.803 -0.331 0.000 0.900 38 Q CB 1.140 29.886 28.738 0.013 0.000 1.228 38 Q HN 0.504 nan 8.270 nan 0.000 0.449 39 E N 1.595 121.358 120.200 -0.729 0.000 2.401 39 E HA 0.331 4.611 4.350 -0.116 0.000 0.280 39 E C -1.227 175.067 176.600 -0.509 0.000 1.039 39 E CA -0.955 55.194 56.400 -0.418 0.000 0.814 39 E CB 1.076 30.643 29.700 -0.222 0.000 1.275 39 E HN 0.287 nan 8.360 nan 0.000 0.448 40 L N 3.133 124.277 121.223 -0.131 0.000 2.325 40 L HA 0.101 4.371 4.340 -0.116 0.000 0.284 40 L C -0.067 176.804 176.870 0.002 0.000 1.089 40 L CA -0.236 54.621 54.840 0.028 0.000 0.836 40 L CB 0.602 42.725 42.059 0.107 0.000 1.184 40 L HN 0.719 nan 8.230 nan 0.000 0.444 41 L N 5.535 126.760 121.223 0.003 0.000 2.049 41 L HA 0.077 4.348 4.340 -0.116 0.000 0.203 41 L C 0.745 177.656 176.870 0.068 0.000 1.074 41 L CA 1.075 55.924 54.840 0.016 0.000 0.749 41 L CB -0.331 41.725 42.059 -0.005 0.000 0.907 41 L HN 0.688 nan 8.230 nan 0.000 0.439 42 c N -3.495 115.170 118.600 0.108 0.000 3.259 42 c HA 0.598 5.098 4.570 -0.116 0.000 0.344 42 c C 0.554 174.767 174.090 0.205 0.000 1.401 42 c CA -0.978 55.431 56.329 0.134 0.000 1.219 42 c CB 0.816 43.367 42.510 0.067 0.000 1.521 42 c HN 0.481 nan 8.230 nan 0.000 0.455 43 G N 0.076 109.007 108.800 0.218 0.000 2.543 43 G HA2 0.864 4.754 3.960 -0.116 0.000 0.290 43 G HA3 0.864 4.754 3.960 -0.116 0.000 0.290 43 G C -0.485 174.537 174.900 0.203 0.000 1.310 43 G CA 0.486 45.743 45.100 0.262 0.000 1.025 43 G HN 1.867 nan 8.290 nan 0.000 0.502 44 A N -1.496 121.454 122.820 0.217 0.000 2.415 44 A HA 0.751 5.001 4.320 -0.116 0.000 0.294 44 A C -0.507 177.212 177.584 0.225 0.000 1.019 44 A CA 0.236 52.392 52.037 0.199 0.000 0.603 44 A CB 0.607 19.721 19.000 0.189 0.000 1.382 44 A HN 2.227 nan 8.150 nan 0.000 0.483 45 S N -0.640 115.193 115.700 0.223 0.000 2.540 45 S HA 0.668 5.068 4.470 -0.116 0.000 0.275 45 S C -1.302 173.435 174.600 0.229 0.000 1.123 45 S CA -0.566 57.783 58.200 0.248 0.000 0.907 45 S CB 1.456 64.793 63.200 0.230 0.000 1.081 45 S HN 1.977 nan 8.310 nan 0.000 0.476 46 L N 3.682 125.056 121.223 0.251 0.000 2.278 46 L HA 0.545 4.815 4.340 -0.116 0.000 0.287 46 L C 0.630 177.598 176.870 0.162 0.000 1.072 46 L CA -0.409 54.555 54.840 0.206 0.000 0.819 46 L CB 0.419 42.583 42.059 0.175 0.000 1.176 46 L HN 0.873 nan 8.230 nan 0.000 0.435 47 I N 1.314 121.988 120.570 0.174 0.000 3.854 47 I HA 0.380 4.480 4.170 -0.116 0.000 0.312 47 I C 0.565 176.776 176.117 0.156 0.000 1.273 47 I CA 0.451 61.831 61.300 0.134 0.000 1.298 47 I CB 0.124 38.196 38.000 0.119 0.000 1.071 47 I HN 0.635 nan 8.210 nan 0.000 0.428 48 S N 0.909 116.748 115.700 0.231 0.000 2.680 48 S HA 0.121 4.521 4.470 -0.116 0.000 0.276 48 S C -0.310 174.550 174.600 0.433 0.000 1.189 48 S CA 0.069 58.451 58.200 0.303 0.000 0.909 48 S CB 0.482 63.857 63.200 0.291 0.000 1.227 48 S HN 0.316 nan 8.310 nan 0.000 0.501 49 D N -0.029 120.635 120.400 0.440 0.000 2.355 49 D HA 0.128 4.698 4.640 -0.116 0.000 0.218 49 D C 1.015 177.405 176.300 0.150 0.000 1.004 49 D CA 0.272 54.458 54.000 0.310 0.000 0.880 49 D CB -0.131 40.608 40.800 -0.102 0.000 0.911 49 D HN 0.440 nan 8.370 nan 0.000 0.528 50 R N -1.218 119.357 120.500 0.125 0.000 2.549 50 R HA 0.114 4.384 4.340 -0.116 0.000 0.399 50 R C -0.719 175.467 176.300 -0.189 0.000 0.964 50 R CA -0.338 55.728 56.100 -0.057 0.000 1.173 50 R CB 0.807 31.002 30.300 -0.174 0.000 1.535 50 R HN 0.088 nan 8.270 nan 0.000 0.551 51 W N 1.146 122.511 121.300 0.109 0.000 2.619 51 W HA 0.437 5.027 4.660 -0.117 0.000 0.327 51 W C -0.754 175.832 176.519 0.112 0.000 1.027 51 W CA -0.818 56.587 57.345 0.099 0.000 1.233 51 W CB 1.783 31.286 29.460 0.071 0.000 1.370 51 W HN -0.389 nan 8.180 nan 0.000 0.453 52 V N 5.892 126.081 119.914 0.459 0.000 2.555 52 V HA 0.399 4.449 4.120 -0.116 0.000 0.302 52 V C -0.611 175.675 176.094 0.320 0.000 1.038 52 V CA -0.936 61.554 62.300 0.317 0.000 0.887 52 V CB 2.057 34.019 31.823 0.232 0.000 0.991 52 V HN 0.277 nan 8.190 nan 0.000 0.434 53 L N 4.248 125.621 121.223 0.249 0.000 2.317 53 L HA 0.872 5.142 4.340 -0.116 0.000 0.281 53 L C -0.062 176.925 176.870 0.194 0.000 1.024 53 L CA 0.926 55.900 54.840 0.223 0.000 0.810 53 L CB 1.834 44.007 42.059 0.190 0.000 1.240 53 L HN 0.852 nan 8.230 nan 0.000 0.427 54 T N 2.752 117.411 114.554 0.176 0.000 2.671 54 T HA 0.773 5.054 4.350 -0.116 0.000 0.300 54 T C -1.398 173.340 174.700 0.064 0.000 1.238 54 T CA -0.075 62.094 62.100 0.116 0.000 1.020 54 T CB 1.177 70.105 68.868 0.100 0.000 1.503 54 T HN 0.839 nan 8.240 nan 0.000 0.497 55 A N 0.868 123.674 122.820 -0.024 0.000 2.362 55 A HA 0.668 4.918 4.320 -0.116 0.000 0.276 55 A C 1.507 178.965 177.584 -0.209 0.000 1.153 55 A CA 0.324 52.291 52.037 -0.117 0.000 0.813 55 A CB 0.065 18.928 19.000 -0.228 0.000 1.081 55 A HN 1.175 nan 8.150 nan 0.000 0.507 56 A N 1.815 124.472 122.820 -0.271 0.000 1.978 56 A HA -0.197 4.053 4.320 -0.116 0.000 0.220 56 A C 1.794 179.161 177.584 -0.361 0.000 1.170 56 A CA 1.829 53.601 52.037 -0.441 0.000 0.636 56 A CB -0.966 17.404 19.000 -1.050 0.000 0.810 56 A HN 1.111 nan 8.150 nan 0.000 0.448 57 H N -2.047 116.899 119.070 -0.206 0.000 2.561 57 H HA -0.028 4.458 4.556 -0.116 0.000 0.278 57 H C 1.469 176.821 175.328 0.040 0.000 1.014 57 H CA 1.222 57.300 56.048 0.051 0.000 1.211 57 H CB -0.584 29.291 29.762 0.187 0.000 1.365 57 H HN 0.420 nan 8.280 nan 0.000 0.594 58 c N 1.224 119.639 118.600 -0.308 0.000 2.539 58 c HA 0.276 4.776 4.570 -0.116 0.000 0.268 58 c C 1.298 175.364 174.090 -0.040 0.000 1.395 58 c CA -0.261 55.981 56.329 -0.144 0.000 1.757 58 c CB -0.796 41.620 42.510 -0.157 0.000 1.851 58 c HN 0.359 nan 8.230 nan 0.000 0.545 59 L N -0.007 121.193 121.223 -0.039 0.000 2.304 59 L HA 0.492 4.763 4.340 -0.116 0.000 0.268 59 L C 0.607 177.472 176.870 -0.008 0.000 1.010 59 L CA -0.164 54.664 54.840 -0.019 0.000 0.813 59 L CB 1.278 43.324 42.059 -0.021 0.000 1.315 59 L HN 0.060 nan 8.230 nan 0.000 0.445 60 T N -3.495 111.041 114.554 -0.030 0.000 2.936 60 T HA 0.265 4.545 4.350 -0.116 0.000 0.282 60 T C 0.762 175.445 174.700 -0.029 0.000 1.003 60 T CA -0.546 61.533 62.100 -0.033 0.000 1.005 60 T CB 1.565 70.413 68.868 -0.034 0.000 1.097 60 T HN 0.587 nan 8.240 nan 0.000 0.532 61 E N 0.888 121.067 120.200 -0.035 0.000 2.086 61 E HA -0.236 4.044 4.350 -0.116 0.000 0.200 61 E C 2.073 178.663 176.600 -0.018 0.000 1.012 61 E CA 2.317 58.699 56.400 -0.029 0.000 0.812 61 E CB -0.376 29.299 29.700 -0.040 0.000 0.743 61 E HN 0.830 nan 8.360 nan 0.000 0.453 62 N N 0.223 118.911 118.700 -0.020 0.000 2.453 62 N HA -0.146 4.524 4.740 -0.116 0.000 0.183 62 N C 0.515 176.016 175.510 -0.014 0.000 1.041 62 N CA 0.989 54.030 53.050 -0.016 0.000 0.900 62 N CB -0.003 38.473 38.487 -0.018 0.000 0.961 62 N HN 0.104 nan 8.380 nan 0.000 0.443 63 D N 0.722 121.112 120.400 -0.017 0.000 2.277 63 D HA 0.147 4.718 4.640 -0.116 0.000 0.208 63 D C 0.722 177.012 176.300 -0.017 0.000 0.962 63 D CA 0.521 54.508 54.000 -0.022 0.000 0.865 63 D CB 0.452 41.235 40.800 -0.029 0.000 0.939 63 D HN 0.307 nan 8.370 nan 0.000 0.510 64 L N 0.033 121.256 121.223 0.001 0.000 2.301 64 L HA 0.448 4.719 4.340 -0.116 0.000 0.264 64 L C -0.759 176.143 176.870 0.054 0.000 1.016 64 L CA -1.011 53.845 54.840 0.026 0.000 0.821 64 L CB 1.855 43.931 42.059 0.027 0.000 1.346 64 L HN -0.265 nan 8.230 nan 0.000 0.429 65 L N 0.887 122.172 121.223 0.103 0.000 2.354 65 L HA 0.648 4.918 4.340 -0.116 0.000 0.264 65 L C -0.572 176.378 176.870 0.133 0.000 1.008 65 L CA -0.579 54.332 54.840 0.118 0.000 0.819 65 L CB 2.265 44.429 42.059 0.176 0.000 1.339 65 L HN 0.166 nan 8.230 nan 0.000 0.420 66 V N 2.976 122.949 119.914 0.099 0.000 2.448 66 V HA 0.569 4.619 4.120 -0.116 0.000 0.295 66 V C -0.433 175.704 176.094 0.073 0.000 1.025 66 V CA -0.742 61.619 62.300 0.101 0.000 0.859 66 V CB 1.803 33.682 31.823 0.093 0.000 0.988 66 V HN 0.617 nan 8.190 nan 0.000 0.431 67 R N 6.401 126.936 120.500 0.059 0.000 2.320 67 R HA 0.634 4.904 4.340 -0.116 0.000 0.319 67 R C -1.189 175.150 176.300 0.065 0.000 0.969 67 R CA -0.443 55.663 56.100 0.011 0.000 0.857 67 R CB 1.581 31.811 30.300 -0.117 0.000 1.160 67 R HN 0.572 nan 8.270 nan 0.000 0.491 68 I N 0.094 120.711 120.570 0.078 0.000 2.493 68 I HA 0.490 4.590 4.170 -0.116 0.000 0.298 68 I C 1.015 177.192 176.117 0.099 0.000 0.998 68 I CA -0.662 60.707 61.300 0.115 0.000 1.137 68 I CB 1.996 40.074 38.000 0.130 0.000 1.310 68 I HN 0.855 nan 8.210 nan 0.000 0.445 69 G N 3.358 112.230 108.800 0.119 0.000 2.159 69 G HA2 -0.190 3.700 3.960 -0.116 0.000 0.227 69 G HA3 -0.190 3.700 3.960 -0.116 0.000 0.227 69 G C 0.127 175.075 174.900 0.081 0.000 0.986 69 G CA -0.531 44.635 45.100 0.111 0.000 0.651 69 G HN 0.592 nan 8.290 nan 0.000 0.523 70 K N -0.923 119.566 120.400 0.148 0.000 2.168 70 K HA 0.557 4.807 4.320 -0.116 0.000 0.258 70 K C 0.741 177.563 176.600 0.371 0.000 1.010 70 K CA -0.006 56.383 56.287 0.169 0.000 0.929 70 K CB 1.118 33.615 32.500 -0.005 0.000 0.998 70 K HN 0.326 nan 8.250 nan 0.000 0.479 71 H N -0.493 118.685 119.070 0.181 0.000 1.855 71 H HA 0.076 4.550 4.556 -0.137 0.000 0.178 71 H C -0.008 175.496 175.328 0.294 0.000 0.923 71 H CA 0.277 56.449 56.048 0.208 0.000 0.993 71 H CB 0.289 30.073 29.762 0.037 0.000 1.078 71 H HN 0.489 nan 8.280 nan 0.000 0.349 72 S N 0.821 116.566 115.700 0.075 0.000 2.548 72 S HA 0.135 4.535 4.470 -0.116 0.000 0.277 72 S C 1.454 175.946 174.600 -0.181 0.000 1.315 72 S CA -0.246 57.926 58.200 -0.047 0.000 1.050 72 S CB 1.088 64.261 63.200 -0.046 0.000 0.918 72 S HN 0.539 nan 8.310 nan 0.000 0.497 73 R N 2.691 123.069 120.500 -0.203 0.000 2.073 73 R HA -0.064 4.206 4.340 -0.116 0.000 0.234 73 R C 1.680 177.755 176.300 -0.376 0.000 1.134 73 R CA 2.175 57.973 56.100 -0.503 0.000 0.952 73 R CB -0.760 29.439 30.300 -0.168 0.000 0.850 73 R HN 0.717 nan 8.270 nan 0.000 0.433 74 T N -0.302 114.140 114.554 -0.187 0.000 3.039 74 T HA 0.184 4.464 4.350 -0.116 0.000 0.250 74 T C 0.673 175.319 174.700 -0.091 0.000 1.052 74 T CA 0.639 62.675 62.100 -0.107 0.000 1.125 74 T CB 0.123 68.963 68.868 -0.045 0.000 0.908 74 T HN 0.372 nan 8.240 nan 0.000 0.473 75 R N 0.595 121.039 120.500 -0.095 0.000 2.582 75 R HA 0.545 4.815 4.340 -0.116 0.000 0.271 75 R C -0.001 176.253 176.300 -0.077 0.000 1.078 75 R CA -0.464 55.595 56.100 -0.067 0.000 1.127 75 R CB -0.515 29.744 30.300 -0.069 0.000 1.038 75 R HN 0.415 nan 8.270 nan 0.000 0.500 76 Y N 0.089 120.311 120.300 -0.129 0.000 2.675 76 Y HA 0.496 5.017 4.550 -0.048 0.000 0.446 76 Y C 1.662 177.494 175.900 -0.114 0.000 1.418 76 Y CA 0.107 58.122 58.100 -0.142 0.000 1.932 76 Y CB 0.757 39.145 38.460 -0.120 0.000 1.777 76 Y HN 0.775 nan 8.280 nan 0.000 0.650 77 R N -1.230 118.805 120.500 -0.775 0.000 4.933 77 R HA 0.218 4.488 4.340 -0.116 0.000 0.075 77 R C 0.381 176.502 176.300 -0.298 0.000 0.685 77 R CA 0.426 56.193 56.100 -0.555 0.000 1.394 77 R CB -0.190 29.965 30.300 -0.242 0.000 1.458 77 R HN 0.700 nan 8.270 nan 0.000 0.400 78 N N 0.733 119.310 118.700 -0.204 0.000 2.279 78 N HA 0.244 4.914 4.740 -0.116 0.000 0.226 78 N C 0.694 176.130 175.510 -0.124 0.000 1.126 78 N CA -0.043 52.937 53.050 -0.116 0.000 0.846 78 N CB 0.698 39.150 38.487 -0.057 0.000 1.050 78 N HN 0.234 nan 8.380 nan 0.000 0.502 79 I N 0.092 120.535 120.570 -0.211 0.000 3.132 79 I HA 0.023 4.123 4.170 -0.116 0.000 0.255 79 I C 0.880 176.922 176.117 -0.125 0.000 1.118 79 I CA 0.319 61.481 61.300 -0.231 0.000 1.463 79 I CB -0.423 37.312 38.000 -0.442 0.000 1.356 79 I HN 0.185 nan 8.210 nan 0.000 0.463 80 E N 3.269 123.376 120.200 -0.155 0.000 2.390 80 E HA 0.262 4.542 4.350 -0.116 0.000 0.261 80 E C -0.649 175.955 176.600 0.006 0.000 1.076 80 E CA -0.402 55.960 56.400 -0.062 0.000 0.905 80 E CB 0.927 30.572 29.700 -0.091 0.000 0.984 80 E HN 0.159 nan 8.360 nan 0.000 0.427 81 K N 2.108 122.537 120.400 0.049 0.000 2.221 81 K HA 0.448 4.698 4.320 -0.116 0.000 0.258 81 K C -0.639 175.998 176.600 0.061 0.000 0.944 81 K CA -0.699 55.629 56.287 0.068 0.000 0.823 81 K CB 1.453 34.003 32.500 0.083 0.000 1.113 81 K HN 0.486 nan 8.250 nan 0.000 0.431 82 I N 1.943 122.547 120.570 0.057 0.000 2.404 82 I HA 0.234 4.334 4.170 -0.116 0.000 0.293 82 I C -0.330 175.808 176.117 0.035 0.000 0.992 82 I CA -0.361 60.961 61.300 0.037 0.000 1.149 82 I CB 1.947 39.956 38.000 0.015 0.000 1.315 82 I HN 0.551 nan 8.210 nan 0.000 0.446 83 S N 6.018 121.741 115.700 0.039 0.000 2.667 83 S HA 0.690 5.090 4.470 -0.116 0.000 0.292 83 S C -0.610 174.007 174.600 0.027 0.000 1.126 83 S CA -1.028 57.190 58.200 0.029 0.000 0.881 83 S CB 2.286 65.503 63.200 0.028 0.000 1.132 83 S HN 0.440 nan 8.310 nan 0.000 0.492 84 M N 1.478 121.085 119.600 0.012 0.000 2.537 84 M HA 0.504 4.914 4.480 -0.116 0.000 0.324 84 M C -1.212 175.083 176.300 -0.009 0.000 1.187 84 M CA -0.602 54.701 55.300 0.005 0.000 0.993 84 M CB 1.175 33.773 32.600 -0.002 0.000 1.666 84 M HN 0.454 nan 8.290 nan 0.000 0.461 85 L N 1.071 122.288 121.223 -0.010 0.000 2.343 85 L HA 0.310 4.580 4.340 -0.116 0.000 0.275 85 L C 1.061 177.907 176.870 -0.041 0.000 1.056 85 L CA -0.132 54.693 54.840 -0.025 0.000 0.804 85 L CB 1.314 43.367 42.059 -0.010 0.000 1.203 85 L HN 0.828 nan 8.230 nan 0.000 0.440 86 E N 1.187 121.349 120.200 -0.063 0.000 2.127 86 E HA 0.021 4.301 4.350 -0.116 0.000 0.191 86 E C -0.099 176.464 176.600 -0.062 0.000 0.964 86 E CA 0.562 56.927 56.400 -0.059 0.000 0.832 86 E CB 0.723 30.379 29.700 -0.074 0.000 0.790 86 E HN 0.389 nan 8.360 nan 0.000 0.465 87 K N 0.009 120.368 120.400 -0.069 0.000 2.551 87 K HA 0.435 4.685 4.320 -0.116 0.000 0.269 87 K C -1.753 174.761 176.600 -0.143 0.000 0.949 87 K CA -0.421 55.777 56.287 -0.148 0.000 0.849 87 K CB 1.567 33.965 32.500 -0.171 0.000 1.411 87 K HN -0.047 nan 8.250 nan 0.000 0.432 88 I N 4.068 124.448 120.570 -0.316 0.000 2.404 88 I HA 0.408 4.508 4.170 -0.116 0.000 0.293 88 I C -1.090 174.755 176.117 -0.454 0.000 0.992 88 I CA -0.931 60.249 61.300 -0.199 0.000 1.149 88 I CB 1.088 39.034 38.000 -0.091 0.000 1.315 88 I HN 0.537 nan 8.210 nan 0.000 0.446 89 Y N 6.203 126.583 120.300 0.135 0.000 2.373 89 Y HA 0.555 5.034 4.550 -0.117 0.000 0.336 89 Y C -0.142 175.962 175.900 0.340 0.000 0.979 89 Y CA -0.862 57.357 58.100 0.200 0.000 1.080 89 Y CB 1.491 40.053 38.460 0.170 0.000 1.190 89 Y HN 0.243 nan 8.280 nan 0.000 0.446 90 I N 3.046 123.847 120.570 0.385 0.000 2.441 90 I HA 0.203 4.303 4.170 -0.116 0.000 0.295 90 I C 0.178 176.387 176.117 0.153 0.000 0.994 90 I CA -1.017 60.413 61.300 0.216 0.000 1.144 90 I CB 1.329 39.403 38.000 0.122 0.000 1.314 90 I HN 0.650 nan 8.210 nan 0.000 0.445 91 H N 7.975 126.801 119.070 -0.407 0.000 3.094 91 H HA 0.010 4.496 4.556 -0.117 0.000 0.320 91 H C -1.666 173.572 175.328 -0.149 0.000 1.000 91 H CA -0.759 54.847 56.048 -0.736 0.000 1.413 91 H CB 1.324 30.518 29.762 -0.946 0.000 1.405 91 H HN 0.339 nan 8.280 nan 0.000 0.586 92 P HA -0.139 nan 4.420 nan 0.000 0.216 92 P C 0.686 178.109 177.300 0.205 0.000 1.153 92 P CA 1.523 64.718 63.100 0.158 0.000 0.858 92 P CB 0.216 31.986 31.700 0.116 0.000 0.789 93 R N -1.603 119.072 120.500 0.291 0.000 2.480 93 R HA 0.109 4.379 4.340 -0.116 0.000 0.277 93 R C 0.290 176.613 176.300 0.037 0.000 1.008 93 R CA -0.599 55.574 56.100 0.122 0.000 1.090 93 R CB -0.600 29.752 30.300 0.086 0.000 1.234 93 R HN 0.230 nan 8.270 nan 0.000 0.549 94 Y N 1.724 122.010 120.300 -0.025 0.000 2.620 94 Y HA 0.001 4.482 4.550 -0.116 0.000 0.330 94 Y C -0.074 175.793 175.900 -0.054 0.000 1.186 94 Y CA -0.831 57.229 58.100 -0.067 0.000 1.467 94 Y CB 0.266 38.745 38.460 0.032 0.000 1.262 94 Y HN -0.128 nan 8.280 nan 0.000 0.550 95 N N 8.217 126.696 118.700 -0.369 0.000 2.801 95 N HA 0.066 4.736 4.740 -0.116 0.000 0.235 95 N C -0.416 174.715 175.510 -0.631 0.000 1.069 95 N CA -0.644 52.088 53.050 -0.530 0.000 0.946 95 N CB -0.204 38.102 38.487 -0.302 0.000 1.212 95 N HN 0.799 nan 8.380 nan 0.000 0.509 96 W N 3.902 124.691 121.300 -0.851 0.000 3.043 96 W HA 0.205 4.796 4.660 -0.116 0.000 0.435 96 W C 0.875 177.207 176.519 -0.312 0.000 0.851 96 W CA -0.512 56.486 57.345 -0.578 0.000 2.031 96 W CB -0.566 28.595 29.460 -0.500 0.000 0.919 96 W HN 0.541 nan 8.180 nan 0.000 0.796 97 E N 3.251 123.251 120.200 -0.333 0.000 2.086 97 E HA -0.323 3.957 4.350 -0.116 0.000 0.200 97 E C 0.852 177.276 176.600 -0.293 0.000 1.012 97 E CA 2.360 58.601 56.400 -0.265 0.000 0.812 97 E CB -0.189 29.369 29.700 -0.236 0.000 0.743 97 E HN 0.412 nan 8.360 nan 0.000 0.453 98 N N -0.744 117.780 118.700 -0.295 0.000 2.232 98 N HA 0.038 4.708 4.740 -0.116 0.000 0.240 98 N C -0.084 175.239 175.510 -0.312 0.000 1.307 98 N CA -0.076 52.749 53.050 -0.375 0.000 0.859 98 N CB 0.493 38.808 38.487 -0.286 0.000 1.260 98 N HN 0.121 nan 8.380 nan 0.000 0.501 99 L N 0.449 121.572 121.223 -0.167 0.000 4.040 99 L HA -0.198 4.072 4.340 -0.116 0.000 0.410 99 L C -0.564 176.407 176.870 0.168 0.000 1.187 99 L CA 0.262 55.152 54.840 0.083 0.000 0.956 99 L CB -2.483 39.604 42.059 0.048 0.000 2.022 99 L HN 0.419 nan 8.230 nan 0.000 0.897 100 D N 0.534 120.961 120.400 0.045 0.000 2.417 100 D HA 0.374 4.944 4.640 -0.116 0.000 0.250 100 D C 1.226 177.560 176.300 0.057 0.000 1.166 100 D CA 0.464 54.486 54.000 0.037 0.000 0.881 100 D CB 0.338 41.112 40.800 -0.044 0.000 1.164 100 D HN 0.306 nan 8.370 nan 0.000 0.467 101 R N 1.110 121.617 120.500 0.011 0.000 3.936 101 R HA -0.207 4.063 4.340 -0.116 0.000 0.366 101 R C -0.250 176.053 176.300 0.005 0.000 1.158 101 R CA 0.755 56.791 56.100 -0.106 0.000 0.969 101 R CB -2.333 27.699 30.300 -0.446 0.000 1.504 101 R HN 0.409 nan 8.270 nan 0.000 0.538 102 D N 1.233 121.695 120.400 0.102 0.000 2.719 102 D HA 0.093 4.663 4.640 -0.116 0.000 0.265 102 D C -0.200 176.084 176.300 -0.027 0.000 1.360 102 D CA 1.129 55.173 54.000 0.074 0.000 1.438 102 D CB -0.103 40.849 40.800 0.253 0.000 1.158 102 D HN 0.420 nan 8.370 nan 0.000 0.537 103 I N 0.681 121.167 120.570 -0.140 0.000 2.775 103 I HA 0.613 4.713 4.170 -0.116 0.000 0.295 103 I C -1.741 174.340 176.117 -0.059 0.000 1.287 103 I CA -0.522 60.752 61.300 -0.043 0.000 1.029 103 I CB 1.676 39.684 38.000 0.015 0.000 1.282 103 I HN 0.214 nan 8.210 nan 0.000 0.426 104 A N 6.855 129.762 122.820 0.145 0.000 2.594 104 A HA 0.825 5.075 4.320 -0.116 0.000 0.295 104 A C -2.167 175.660 177.584 0.406 0.000 1.071 104 A CA -0.531 51.690 52.037 0.306 0.000 0.685 104 A CB 1.646 20.728 19.000 0.136 0.000 1.285 104 A HN 0.611 nan 8.150 nan 0.000 0.405 105 L N 1.116 122.640 121.223 0.500 0.000 2.346 105 L HA 0.697 4.967 4.340 -0.116 0.000 0.274 105 L C -0.498 176.682 176.870 0.517 0.000 1.007 105 L CA -0.314 54.782 54.840 0.427 0.000 0.818 105 L CB 1.949 44.135 42.059 0.212 0.000 1.284 105 L HN 0.763 nan 8.230 nan 0.000 0.424 106 M N 3.172 123.074 119.600 0.503 0.000 2.253 106 M HA 0.398 4.808 4.480 -0.116 0.000 0.314 106 M C -0.720 175.711 176.300 0.218 0.000 1.019 106 M CA -0.512 54.992 55.300 0.340 0.000 0.932 106 M CB 2.100 34.816 32.600 0.193 0.000 1.606 106 M HN 0.294 nan 8.290 nan 0.000 0.430 107 K N 4.193 124.579 120.400 -0.024 0.000 2.262 107 K HA 0.537 4.787 4.320 -0.116 0.000 0.282 107 K C -1.110 175.309 176.600 -0.301 0.000 1.066 107 K CA -0.382 55.553 56.287 -0.587 0.000 0.901 107 K CB 0.649 32.829 32.500 -0.533 0.000 1.089 107 K HN 0.701 nan 8.250 nan 0.000 0.476 108 L N 4.855 125.891 121.223 -0.312 0.000 2.426 108 L HA 0.110 4.380 4.340 -0.116 0.000 0.271 108 L C 1.558 178.337 176.870 -0.151 0.000 1.169 108 L CA -0.653 54.098 54.840 -0.149 0.000 0.836 108 L CB 0.521 42.535 42.059 -0.075 0.000 1.112 108 L HN 0.667 nan 8.230 nan 0.000 0.465 109 K N 1.796 122.145 120.400 -0.086 0.000 2.044 109 K HA -0.079 4.171 4.320 -0.116 0.000 0.210 109 K C 0.114 176.674 176.600 -0.067 0.000 1.049 109 K CA 1.665 57.911 56.287 -0.068 0.000 0.927 109 K CB -0.010 32.466 32.500 -0.040 0.000 0.713 109 K HN 0.566 nan 8.250 nan 0.000 0.443 110 K N 0.236 120.602 120.400 -0.057 0.000 2.464 110 K HA 0.318 4.569 4.320 -0.116 0.000 0.253 110 K C -2.726 173.844 176.600 -0.051 0.000 0.933 110 K CA -2.082 54.174 56.287 -0.052 0.000 0.801 110 K CB 2.086 34.565 32.500 -0.035 0.000 1.271 110 K HN -0.189 nan 8.250 nan 0.000 0.430 111 P HA -0.054 nan 4.420 nan 0.000 0.268 111 P C -0.563 176.709 177.300 -0.047 0.000 1.208 111 P CA -0.410 62.656 63.100 -0.057 0.000 0.777 111 P CB 0.559 32.208 31.700 -0.085 0.000 0.875 112 V N 1.786 121.689 119.914 -0.018 0.000 2.539 112 V HA 0.573 4.623 4.120 -0.116 0.000 0.292 112 V C -0.114 175.900 176.094 -0.132 0.000 1.045 112 V CA -0.702 61.614 62.300 0.027 0.000 0.945 112 V CB 1.062 32.995 31.823 0.184 0.000 0.993 112 V HN 0.715 nan 8.190 nan 0.000 0.464 113 A N 6.441 129.225 122.820 -0.059 0.000 2.289 113 A HA 0.695 4.945 4.320 -0.116 0.000 0.298 113 A C -0.533 177.116 177.584 0.108 0.000 1.208 113 A CA -0.418 51.541 52.037 -0.129 0.000 0.845 113 A CB 0.066 19.031 19.000 -0.058 0.000 1.125 113 A HN 0.647 nan 8.150 nan 0.000 0.517 114 F N 1.837 121.788 119.950 0.001 0.000 2.459 114 F HA 0.486 4.941 4.527 -0.119 0.000 0.346 114 F C 1.282 177.096 175.800 0.023 0.000 1.128 114 F CA -0.177 57.819 58.000 -0.008 0.000 1.268 114 F CB 0.860 39.813 39.000 -0.078 0.000 1.161 114 F HN 0.708 nan 8.300 nan 0.000 0.583 115 S N 0.195 116.046 115.700 0.252 0.000 2.776 115 S HA 0.366 4.766 4.470 -0.116 0.000 0.292 115 S C 0.268 174.869 174.600 0.001 0.000 1.187 115 S CA -0.746 57.523 58.200 0.116 0.000 0.834 115 S CB 1.399 64.682 63.200 0.138 0.000 1.199 115 S HN 0.348 nan 8.310 nan 0.000 0.514 116 D N -0.056 120.215 120.400 -0.215 0.000 2.203 116 D HA -0.048 4.522 4.640 -0.116 0.000 0.199 116 D C 0.764 176.697 176.300 -0.611 0.000 0.997 116 D CA 1.873 55.576 54.000 -0.496 0.000 0.863 116 D CB -0.278 40.016 40.800 -0.843 0.000 0.928 116 D HN 0.616 nan 8.370 nan 0.000 0.458 117 Y N -0.968 119.325 120.300 -0.012 0.000 2.444 117 Y HA 0.368 4.871 4.550 -0.078 0.000 0.249 117 Y C 0.465 176.341 175.900 -0.039 0.000 1.134 117 Y CA -0.198 57.873 58.100 -0.048 0.000 1.261 117 Y CB 0.656 39.096 38.460 -0.034 0.000 1.143 117 Y HN -0.156 nan 8.280 nan 0.000 0.523 118 I N 0.361 120.989 120.570 0.097 0.000 2.476 118 I HA 0.327 4.427 4.170 -0.116 0.000 0.281 118 I C -1.278 174.817 176.117 -0.037 0.000 1.040 118 I CA -0.466 60.879 61.300 0.075 0.000 1.094 118 I CB 1.348 39.451 38.000 0.173 0.000 1.219 118 I HN 0.020 nan 8.210 nan 0.000 0.450 119 H N 6.705 125.644 119.070 -0.218 0.000 3.026 119 H HA 0.429 4.914 4.556 -0.118 0.000 0.352 119 H C -2.872 172.348 175.328 -0.180 0.000 1.090 119 H CA -1.186 54.643 56.048 -0.366 0.000 1.268 119 H CB 3.145 32.811 29.762 -0.160 0.000 1.816 119 H HN 0.226 nan 8.280 nan 0.000 0.518 120 P HA 0.074 nan 4.420 nan 0.000 0.274 120 P C -0.736 176.646 177.300 0.136 0.000 1.231 120 P CA -0.317 62.739 63.100 -0.073 0.000 0.790 120 P CB 1.337 32.933 31.700 -0.175 0.000 0.951 121 V N 2.282 122.169 119.914 -0.045 0.000 2.716 121 V HA 0.293 4.343 4.120 -0.116 0.000 0.304 121 V C -0.211 175.724 176.094 -0.264 0.000 1.053 121 V CA -0.498 61.528 62.300 -0.457 0.000 0.984 121 V CB 1.247 32.414 31.823 -1.093 0.000 1.021 121 V HN 0.682 nan 8.190 nan 0.000 0.467 122 C N 5.416 124.508 119.300 -0.347 0.000 2.459 122 C HA 0.523 4.913 4.460 -0.116 0.000 0.374 122 C C 0.140 175.115 174.990 -0.026 0.000 1.241 122 C CA -0.921 57.955 59.018 -0.237 0.000 2.352 122 C CB 0.054 27.419 27.740 -0.625 0.000 2.490 122 C HN 0.723 nan 8.230 nan 0.000 0.583 123 L N 3.814 125.116 121.223 0.131 0.000 2.307 123 L HA 0.388 4.659 4.340 -0.116 0.000 0.282 123 L C -1.966 175.115 176.870 0.352 0.000 1.051 123 L CA -1.399 53.572 54.840 0.219 0.000 0.804 123 L CB 0.673 42.830 42.059 0.163 0.000 1.197 123 L HN 0.433 nan 8.230 nan 0.000 0.431 124 P HA 0.066 nan 4.420 nan 0.000 0.272 124 P C -1.341 176.021 177.300 0.104 0.000 1.223 124 P CA -0.311 62.837 63.100 0.080 0.000 0.784 124 P CB 0.586 32.297 31.700 0.017 0.000 0.923 125 D N 0.301 120.615 120.400 -0.144 0.000 2.385 125 D HA 0.248 4.818 4.640 -0.116 0.000 0.254 125 D C 1.250 177.175 176.300 -0.625 0.000 1.053 125 D CA -0.698 53.213 54.000 -0.149 0.000 0.992 125 D CB 0.914 41.668 40.800 -0.077 0.000 1.145 125 D HN 0.225 nan 8.370 nan 0.000 0.523 126 R N 0.703 120.852 120.500 -0.585 0.000 2.105 126 R HA -0.177 4.093 4.340 -0.116 0.000 0.239 126 R C 1.820 177.815 176.300 -0.508 0.000 1.135 126 R CA 2.139 57.772 56.100 -0.778 0.000 0.967 126 R CB -1.407 28.777 30.300 -0.194 0.000 0.861 126 R HN 0.629 nan 8.270 nan 0.000 0.442 127 E N 0.433 120.433 120.200 -0.333 0.000 2.076 127 E HA 0.019 4.299 4.350 -0.116 0.000 0.190 127 E C 0.809 177.230 176.600 -0.297 0.000 0.979 127 E CA 1.042 57.294 56.400 -0.246 0.000 0.807 127 E CB -0.947 28.656 29.700 -0.162 0.000 0.761 127 E HN 0.461 nan 8.360 nan 0.000 0.454 128 T N 2.277 116.607 114.554 -0.374 0.000 2.793 128 T HA 0.177 4.457 4.350 -0.116 0.000 0.289 128 T C 1.028 175.490 174.700 -0.396 0.000 0.956 128 T CA 0.552 62.386 62.100 -0.443 0.000 1.177 128 T CB 0.067 68.480 68.868 -0.758 0.000 0.897 128 T HN 0.231 nan 8.240 nan 0.000 0.533 129 L N 1.331 122.481 121.223 -0.121 0.000 2.143 129 L HA -0.147 4.123 4.340 -0.116 0.000 0.481 129 L C 0.698 177.461 176.870 -0.178 0.000 0.721 129 L CA 0.448 55.279 54.840 -0.015 0.000 3.051 129 L CB -0.966 41.078 42.059 -0.025 0.000 0.790 129 L HN 0.508 nan 8.230 nan 0.000 0.723 130 L N 2.609 123.670 121.223 -0.269 0.000 2.384 130 L HA 0.183 4.453 4.340 -0.116 0.000 0.258 130 L C 0.270 176.906 176.870 -0.390 0.000 1.266 130 L CA 0.737 55.360 54.840 -0.362 0.000 1.162 130 L CB 0.155 41.980 42.059 -0.390 0.000 1.375 130 L HN 0.205 nan 8.230 nan 0.000 0.420 131 Q N 1.523 121.020 119.800 -0.505 0.000 2.331 131 Q HA 0.510 4.780 4.340 -0.116 0.000 0.272 131 Q C -0.440 175.308 176.000 -0.420 0.000 1.062 131 Q CA -0.798 54.646 55.803 -0.598 0.000 0.806 131 Q CB 2.780 30.841 28.738 -1.127 0.000 1.312 131 Q HN 0.578 nan 8.270 nan 0.000 0.431 132 A N 0.925 123.585 122.820 -0.266 0.000 2.546 132 A HA 0.419 4.669 4.320 -0.116 0.000 0.243 132 A C 1.173 178.729 177.584 -0.046 0.000 1.063 132 A CA 1.350 53.300 52.037 -0.145 0.000 0.757 132 A CB -0.516 18.413 19.000 -0.119 0.000 0.991 132 A HN 1.076 nan 8.150 nan 0.000 0.503 133 G N 0.887 109.699 108.800 0.018 0.000 2.284 133 G HA2 -0.232 3.658 3.960 -0.116 0.000 0.230 133 G HA3 -0.232 3.658 3.960 -0.116 0.000 0.230 133 G C 0.141 175.168 174.900 0.213 0.000 1.021 133 G CA 0.296 45.462 45.100 0.109 0.000 0.619 133 G HN 0.786 nan 8.290 nan 0.000 0.510 134 Y N 2.476 122.741 120.300 -0.058 0.000 2.511 134 Y HA 0.498 4.978 4.550 -0.117 0.000 0.332 134 Y C 1.273 177.156 175.900 -0.027 0.000 1.177 134 Y CA -0.345 57.724 58.100 -0.052 0.000 1.422 134 Y CB 0.559 38.973 38.460 -0.077 0.000 1.271 134 Y HN 0.202 nan 8.280 nan 0.000 0.550 135 K N 1.773 122.219 120.400 0.078 0.000 2.098 135 K HA 0.712 4.962 4.320 -0.116 0.000 0.258 135 K C 0.294 176.909 176.600 0.026 0.000 0.973 135 K CA -0.703 55.619 56.287 0.059 0.000 0.898 135 K CB 1.520 34.035 32.500 0.024 0.000 1.057 135 K HN 0.816 nan 8.250 nan 0.000 0.447 136 G N 0.647 109.419 108.800 -0.047 0.000 2.816 136 G HA2 0.565 4.455 3.960 -0.116 0.000 0.288 136 G HA3 0.565 4.455 3.960 -0.116 0.000 0.288 136 G C -1.426 173.134 174.900 -0.567 0.000 1.334 136 G CA -0.671 44.083 45.100 -0.576 0.000 0.978 136 G HN 0.504 nan 8.290 nan 0.000 0.493 137 R N -0.518 119.602 120.500 -0.633 0.000 2.575 137 R HA 0.628 4.898 4.340 -0.116 0.000 0.293 137 R C -1.455 174.678 176.300 -0.280 0.000 0.983 137 R CA -0.430 55.505 56.100 -0.275 0.000 0.887 137 R CB 2.125 32.381 30.300 -0.073 0.000 1.184 137 R HN 0.365 nan 8.270 nan 0.000 0.445 138 V N 2.311 122.174 119.914 -0.085 0.000 2.815 138 V HA 0.613 4.663 4.120 -0.116 0.000 0.314 138 V C -0.168 175.930 176.094 0.006 0.000 1.064 138 V CA -0.722 61.601 62.300 0.038 0.000 0.952 138 V CB 1.971 33.927 31.823 0.222 0.000 1.020 138 V HN 0.993 nan 8.190 nan 0.000 0.439 139 T N -0.394 114.158 114.554 -0.003 0.000 2.909 139 T HA 0.942 5.222 4.350 -0.116 0.000 0.299 139 T C -0.263 174.340 174.700 -0.163 0.000 1.073 139 T CA -0.251 61.779 62.100 -0.118 0.000 0.999 139 T CB 2.011 70.760 68.868 -0.198 0.000 1.098 139 T HN 1.561 nan 8.240 nan 0.000 0.477 140 G N -0.081 108.535 108.800 -0.306 0.000 2.328 140 G HA2 0.403 4.293 3.960 -0.116 0.000 0.295 140 G HA3 0.403 4.293 3.960 -0.116 0.000 0.295 140 G C -1.308 173.377 174.900 -0.357 0.000 1.413 140 G CA -0.849 44.058 45.100 -0.322 0.000 0.817 140 G HN 0.658 nan 8.290 nan 0.000 0.546 141 W N 1.232 122.556 121.300 0.040 0.000 3.194 141 W HA 0.416 5.009 4.660 -0.112 0.000 0.408 141 W C 0.948 177.490 176.519 0.039 0.000 1.072 141 W CA -0.127 57.233 57.345 0.026 0.000 1.953 141 W CB 0.733 30.210 29.460 0.028 0.000 1.091 141 W HN 0.781 nan 8.180 nan 0.000 0.699 142 G N 1.108 110.023 108.800 0.191 0.000 2.543 142 G HA2 0.102 3.992 3.960 -0.116 0.000 0.290 142 G HA3 0.102 3.992 3.960 -0.116 0.000 0.290 142 G C 0.233 175.200 174.900 0.111 0.000 1.310 142 G CA -0.618 44.572 45.100 0.150 0.000 1.025 142 G HN -0.136 nan 8.290 nan 0.000 0.502 143 N N -0.586 118.171 118.700 0.094 0.000 2.353 143 N HA -0.009 4.661 4.740 -0.116 0.000 0.248 143 N C 1.171 176.721 175.510 0.066 0.000 1.240 143 N CA 0.001 53.096 53.050 0.075 0.000 0.862 143 N CB 1.271 39.798 38.487 0.066 0.000 1.086 143 N HN 0.313 nan 8.380 nan 0.000 0.453 144 L N 0.404 121.661 121.223 0.057 0.000 2.477 144 L HA 0.179 4.449 4.340 -0.116 0.000 0.220 144 L C 0.830 177.727 176.870 0.045 0.000 1.106 144 L CA 0.563 55.432 54.840 0.049 0.000 0.851 144 L CB 0.067 42.152 42.059 0.044 0.000 0.994 144 L HN 0.433 nan 8.230 nan 0.000 0.462 145 K N 0.178 120.604 120.400 0.044 0.000 2.523 145 K HA 0.216 4.466 4.320 -0.116 0.000 0.257 145 K C -0.564 176.060 176.600 0.040 0.000 0.932 145 K CA -0.597 55.713 56.287 0.039 0.000 0.812 145 K CB 2.270 34.790 32.500 0.033 0.000 1.326 145 K HN -0.155 nan 8.250 nan 0.000 0.433 151 Q N 1.687 121.520 119.800 0.056 0.000 2.293 151 Q HA 0.533 4.803 4.340 -0.116 0.000 0.261 151 Q C -2.580 173.465 176.000 0.075 0.000 0.960 151 Q CA -1.952 53.896 55.803 0.075 0.000 0.882 151 Q CB 2.536 31.319 28.738 0.074 0.000 1.275 151 Q HN 0.146 nan 8.270 nan 0.000 0.445 152 P HA 0.008 nan 4.420 nan 0.000 0.274 152 P C 0.098 177.452 177.300 0.089 0.000 1.256 152 P CA -0.300 62.853 63.100 0.087 0.000 0.795 152 P CB 1.160 32.919 31.700 0.097 0.000 1.038 153 S N -0.365 115.368 115.700 0.055 0.000 2.441 153 S HA 0.098 4.498 4.470 -0.116 0.000 0.224 153 S C 0.713 175.332 174.600 0.032 0.000 1.043 153 S CA 0.355 58.576 58.200 0.035 0.000 0.948 153 S CB -0.106 63.103 63.200 0.016 0.000 0.810 153 S HN 0.242 nan 8.310 nan 0.000 0.504 154 V N 1.300 121.217 119.914 0.004 0.000 3.113 154 V HA 0.531 4.581 4.120 -0.116 0.000 0.316 154 V C -0.428 175.639 176.094 -0.044 0.000 1.125 154 V CA -1.159 61.063 62.300 -0.129 0.000 1.026 154 V CB 1.764 33.413 31.823 -0.290 0.000 1.080 154 V HN 0.529 nan 8.190 nan 0.000 0.444 155 L N 3.060 124.180 121.223 -0.171 0.000 2.559 155 L HA 0.142 4.412 4.340 -0.116 0.000 0.282 155 L C 0.002 176.696 176.870 -0.293 0.000 1.232 155 L CA 0.991 55.547 54.840 -0.472 0.000 0.885 155 L CB 0.187 41.960 42.059 -0.477 0.000 1.131 155 L HN 0.611 nan 8.230 nan 0.000 0.498 156 Q N 4.009 123.626 119.800 -0.306 0.000 2.301 156 Q HA 0.624 4.894 4.340 -0.116 0.000 0.267 156 Q C -1.136 174.775 176.000 -0.149 0.000 1.035 156 Q CA -0.630 55.083 55.803 -0.151 0.000 0.856 156 Q CB 2.366 31.057 28.738 -0.078 0.000 1.337 156 Q HN 0.573 nan 8.270 nan 0.000 0.450 157 V N 0.805 120.671 119.914 -0.080 0.000 2.925 157 V HA 0.792 4.842 4.120 -0.116 0.000 0.311 157 V C -1.511 174.579 176.094 -0.007 0.000 1.104 157 V CA -0.666 61.598 62.300 -0.060 0.000 0.954 157 V CB 2.273 34.053 31.823 -0.072 0.000 1.022 157 V HN 0.553 nan 8.190 nan 0.000 0.427 158 V N 5.370 125.293 119.914 0.014 0.000 3.012 158 V HA 0.670 4.720 4.120 -0.116 0.000 0.307 158 V C -1.356 174.772 176.094 0.056 0.000 1.166 158 V CA -0.710 61.625 62.300 0.059 0.000 0.974 158 V CB 2.739 34.618 31.823 0.093 0.000 1.040 158 V HN 0.990 nan 8.190 nan 0.000 0.428 159 N N 5.538 124.289 118.700 0.084 0.000 2.437 159 N HA 0.657 5.328 4.740 -0.116 0.000 0.259 159 N C -1.109 174.454 175.510 0.087 0.000 0.983 159 N CA -0.077 53.014 53.050 0.069 0.000 0.937 159 N CB 1.420 39.959 38.487 0.086 0.000 1.122 159 N HN 0.594 nan 8.380 nan 0.000 0.499 160 L N 3.000 124.236 121.223 0.022 0.000 2.370 160 L HA 0.616 4.886 4.340 -0.116 0.000 0.266 160 L C -2.341 174.483 176.870 -0.076 0.000 1.002 160 L CA -2.038 52.739 54.840 -0.106 0.000 0.818 160 L CB 2.790 44.868 42.059 0.032 0.000 1.325 160 L HN 0.234 nan 8.230 nan 0.000 0.418 161 P HA 0.248 nan 4.420 nan 0.000 0.284 161 P C -0.641 176.617 177.300 -0.070 0.000 1.253 161 P CA -0.413 62.617 63.100 -0.116 0.000 0.800 161 P CB 0.904 32.506 31.700 -0.163 0.000 0.961 162 I N 2.247 122.797 120.570 -0.033 0.000 2.692 162 I HA 0.102 4.202 4.170 -0.116 0.000 0.284 162 I C 0.568 176.597 176.117 -0.148 0.000 1.159 162 I CA -0.159 61.069 61.300 -0.120 0.000 1.423 162 I CB 0.444 38.324 38.000 -0.200 0.000 1.380 162 I HN 0.065 nan 8.210 nan 0.000 0.580 163 V N 5.286 125.078 119.914 -0.202 0.000 2.581 163 V HA 0.175 4.225 4.120 -0.116 0.000 0.303 163 V C 0.234 176.198 176.094 -0.216 0.000 1.041 163 V CA -0.964 61.174 62.300 -0.271 0.000 0.907 163 V CB 1.846 33.345 31.823 -0.540 0.000 0.994 163 V HN 0.757 nan 8.190 nan 0.000 0.442 164 E N 4.916 125.013 120.200 -0.172 0.000 2.452 164 E HA 0.031 4.311 4.350 -0.116 0.000 0.261 164 E C 0.858 177.396 176.600 -0.104 0.000 0.987 164 E CA -0.204 56.125 56.400 -0.119 0.000 0.926 164 E CB 0.863 30.511 29.700 -0.087 0.000 0.934 164 E HN 0.494 nan 8.360 nan 0.000 0.452 165 R N 2.240 122.707 120.500 -0.056 0.000 2.191 165 R HA -0.209 4.061 4.340 -0.116 0.000 0.248 165 R C -0.686 175.614 176.300 0.001 0.000 1.127 165 R CA 2.769 58.863 56.100 -0.009 0.000 0.943 165 R CB -1.459 28.852 30.300 0.020 0.000 0.891 165 R HN 0.506 nan 8.270 nan 0.000 0.439 166 P HA -0.138 nan 4.420 nan 0.000 0.214 166 P C 1.550 178.861 177.300 0.019 0.000 1.163 166 P CA 1.388 64.496 63.100 0.013 0.000 0.889 166 P CB -0.211 31.492 31.700 0.005 0.000 0.790 167 V N -0.236 119.665 119.914 -0.021 0.000 2.392 167 V HA -0.297 3.753 4.120 -0.116 0.000 0.249 167 V C 2.757 178.842 176.094 -0.016 0.000 1.059 167 V CA 2.053 64.335 62.300 -0.030 0.000 1.051 167 V CB -1.821 29.930 31.823 -0.119 0.000 0.658 167 V HN 0.182 nan 8.190 nan 0.000 0.455 168 c N -0.044 118.520 118.600 -0.061 0.000 2.436 168 c HA -0.159 4.341 4.570 -0.116 0.000 0.277 168 c C 2.773 177.018 174.090 0.260 0.000 1.241 168 c CA 0.976 57.335 56.329 0.050 0.000 1.721 168 c CB -1.002 41.508 42.510 -0.000 0.000 2.043 168 c HN 0.535 nan 8.230 nan 0.000 0.472 169 K N 0.657 121.160 120.400 0.172 0.000 2.057 169 K HA -0.149 4.101 4.320 -0.116 0.000 0.207 169 K C 1.296 177.984 176.600 0.146 0.000 1.049 169 K CA 1.515 57.898 56.287 0.162 0.000 0.931 169 K CB -0.374 32.190 32.500 0.106 0.000 0.714 169 K HN 0.470 nan 8.250 nan 0.000 0.440 170 D N 0.179 120.658 120.400 0.131 0.000 2.371 170 D HA -0.063 4.507 4.640 -0.116 0.000 0.221 170 D C 1.687 178.080 176.300 0.154 0.000 0.986 170 D CA 0.798 54.871 54.000 0.120 0.000 0.899 170 D CB 0.116 40.974 40.800 0.095 0.000 0.902 170 D HN 0.193 nan 8.370 nan 0.000 0.530 171 S N -1.803 114.031 115.700 0.224 0.000 2.524 171 S HA 0.062 4.462 4.470 -0.116 0.000 0.216 171 S C 1.037 175.764 174.600 0.212 0.000 0.987 171 S CA -0.019 58.336 58.200 0.258 0.000 0.909 171 S CB 0.553 64.011 63.200 0.430 0.000 0.781 171 S HN 0.114 nan 8.310 nan 0.000 0.521 172 T N 0.016 114.685 114.554 0.192 0.000 2.804 172 T HA 0.537 4.817 4.350 -0.116 0.000 0.290 172 T C -0.320 174.431 174.700 0.086 0.000 1.099 172 T CA -0.826 61.362 62.100 0.146 0.000 1.011 172 T CB 1.609 70.585 68.868 0.181 0.000 1.291 172 T HN 0.117 nan 8.240 nan 0.000 0.523 173 R N 0.354 120.882 120.500 0.046 0.000 2.365 173 R HA 0.375 4.645 4.340 -0.116 0.000 0.223 173 R C 0.350 176.635 176.300 -0.025 0.000 0.899 173 R CA -0.273 55.833 56.100 0.010 0.000 1.059 173 R CB 0.314 30.610 30.300 -0.007 0.000 1.086 173 R HN 0.437 nan 8.270 nan 0.000 0.522 174 I N 1.946 122.490 120.570 -0.044 0.000 2.575 174 I HA 0.076 4.176 4.170 -0.116 0.000 0.285 174 I C 0.687 176.768 176.117 -0.059 0.000 1.085 174 I CA -0.344 60.884 61.300 -0.120 0.000 1.403 174 I CB 0.661 38.496 38.000 -0.274 0.000 1.409 174 I HN 0.015 nan 8.210 nan 0.000 0.557 175 R N 6.023 126.474 120.500 -0.081 0.000 2.343 175 R HA 0.219 4.489 4.340 -0.116 0.000 0.326 175 R C -0.596 175.705 176.300 0.002 0.000 1.055 175 R CA -0.445 55.634 56.100 -0.035 0.000 0.961 175 R CB 0.186 30.452 30.300 -0.058 0.000 0.978 175 R HN 0.373 nan 8.270 nan 0.000 0.443 176 I N 5.155 125.764 120.570 0.066 0.000 2.416 176 I HA 0.082 4.182 4.170 -0.116 0.000 0.288 176 I C 1.081 177.264 176.117 0.109 0.000 1.051 176 I CA 0.075 61.461 61.300 0.144 0.000 1.375 176 I CB 0.641 38.769 38.000 0.213 0.000 1.407 176 I HN 0.719 nan 8.210 nan 0.000 0.516 177 T N 1.031 115.651 114.554 0.111 0.000 2.922 177 T HA 0.336 4.616 4.350 -0.116 0.000 0.281 177 T C 0.740 175.493 174.700 0.089 0.000 1.005 177 T CA -0.638 61.503 62.100 0.068 0.000 0.982 177 T CB 1.785 70.674 68.868 0.035 0.000 1.158 177 T HN 0.448 nan 8.240 nan 0.000 0.566 178 D N 0.369 120.796 120.400 0.045 0.000 2.269 178 D HA -0.030 4.540 4.640 -0.116 0.000 0.208 178 D C 1.085 177.392 176.300 0.012 0.000 0.963 178 D CA 0.656 54.670 54.000 0.023 0.000 0.864 178 D CB -0.161 40.623 40.800 -0.027 0.000 0.936 178 D HN 0.473 nan 8.370 nan 0.000 0.505 179 N N 0.345 119.064 118.700 0.032 0.000 2.471 179 N HA 0.033 4.703 4.740 -0.116 0.000 0.205 179 N C 0.113 175.736 175.510 0.189 0.000 1.251 179 N CA 0.359 53.448 53.050 0.065 0.000 0.843 179 N CB 0.256 38.752 38.487 0.016 0.000 1.044 179 N HN 0.326 nan 8.380 nan 0.000 0.461 180 M N -0.130 119.611 119.600 0.234 0.000 2.575 180 M HA 0.471 4.881 4.480 -0.116 0.000 0.284 180 M C -1.154 175.310 176.300 0.272 0.000 1.253 180 M CA -1.052 54.381 55.300 0.221 0.000 0.861 180 M CB 2.474 35.236 32.600 0.269 0.000 1.733 180 M HN -0.060 nan 8.290 nan 0.000 0.462 181 F N -0.105 119.902 119.950 0.096 0.000 2.692 181 F HA 0.950 5.406 4.527 -0.117 0.000 0.320 181 F C -1.132 174.492 175.800 -0.293 0.000 1.123 181 F CA -1.560 56.393 58.000 -0.077 0.000 0.961 181 F CB 0.947 39.870 39.000 -0.129 0.000 1.383 181 F HN 0.914 nan 8.300 nan 0.000 0.483 182 c N 1.302 119.760 118.600 -0.237 0.000 2.994 182 c HA 1.021 5.521 4.570 -0.116 0.000 0.304 182 c C -0.888 173.058 174.090 -0.241 0.000 1.273 182 c CA -0.152 55.800 56.329 -0.629 0.000 1.537 182 c CB 0.910 42.631 42.510 -1.314 0.000 2.001 182 c HN 1.708 nan 8.230 nan 0.000 0.471 183 A N 1.534 124.254 122.820 -0.167 0.000 2.488 183 A HA 0.731 4.981 4.320 -0.116 0.000 0.298 183 A C -1.537 176.109 177.584 0.102 0.000 1.044 183 A CA -0.395 51.610 52.037 -0.053 0.000 0.693 183 A CB 0.628 19.566 19.000 -0.103 0.000 1.272 183 A HN 0.906 nan 8.150 nan 0.000 0.402 184 Y N 1.281 121.709 120.300 0.213 0.000 2.326 184 Y HA 0.255 4.734 4.550 -0.117 0.000 0.333 184 Y C 1.587 177.628 175.900 0.235 0.000 1.240 184 Y CA 0.098 58.306 58.100 0.180 0.000 1.365 184 Y CB 1.030 39.554 38.460 0.107 0.000 1.289 184 Y HN 0.753 nan 8.280 nan 0.000 0.548 185 K N 1.056 121.691 120.400 0.391 0.000 2.366 185 K HA -0.031 4.219 4.320 -0.116 0.000 0.198 185 K C -0.088 176.623 176.600 0.186 0.000 1.044 185 K CA 0.318 56.782 56.287 0.294 0.000 0.973 185 K CB 0.011 32.651 32.500 0.233 0.000 0.767 185 K HN 0.561 nan 8.250 nan 0.000 0.475 186 K N 1.210 121.424 120.400 -0.309 0.000 7.194 186 K HA -0.241 4.009 4.320 -0.116 0.000 0.590 186 K C -0.344 176.032 176.600 -0.372 0.000 2.578 186 K CA 1.128 57.090 56.287 -0.541 0.000 2.000 186 K CB -0.051 31.710 32.500 -1.231 0.000 1.952 186 K HN 0.262 nan 8.250 nan 0.000 0.278 187 R N -0.023 120.402 120.500 -0.125 0.000 3.029 187 R HA 0.796 5.066 4.340 -0.116 0.000 0.239 187 R C 0.090 176.530 176.300 0.234 0.000 1.351 187 R CA -0.604 55.561 56.100 0.108 0.000 1.052 187 R CB 1.902 32.233 30.300 0.052 0.000 1.354 187 R HN 0.867 nan 8.270 nan 0.000 0.499 188 G N 0.498 109.424 108.800 0.210 0.000 2.335 188 G HA2 0.241 4.131 3.960 -0.116 0.000 0.592 188 G HA3 0.241 4.131 3.960 -0.116 0.000 0.592 188 G C -2.003 172.999 174.900 0.170 0.000 1.442 188 G CA -0.582 44.627 45.100 0.182 0.000 0.976 188 G HN 0.591 nan 8.290 nan 0.000 0.652 189 D N -1.052 119.431 120.400 0.138 0.000 2.755 189 D HA 0.741 5.311 4.640 -0.116 0.000 0.277 189 D C 0.317 176.693 176.300 0.126 0.000 1.261 189 D CA 0.688 54.768 54.000 0.134 0.000 0.759 189 D CB 1.357 42.213 40.800 0.093 0.000 1.279 189 D HN 1.266 nan 8.370 nan 0.000 0.420 190 A N -0.114 122.786 122.820 0.132 0.000 2.246 190 A HA 0.773 5.023 4.320 -0.116 0.000 0.291 190 A C 0.068 177.698 177.584 0.075 0.000 1.103 190 A CA -0.065 52.038 52.037 0.110 0.000 0.844 190 A CB 0.703 19.766 19.000 0.105 0.000 1.136 190 A HN 0.696 nan 8.150 nan 0.000 0.500 191 c N -1.842 116.803 118.600 0.075 0.000 3.251 191 c HA 0.561 5.061 4.570 -0.116 0.000 0.376 191 c C -1.000 173.142 174.090 0.087 0.000 1.791 191 c CA -0.517 55.857 56.329 0.074 0.000 1.163 191 c CB 0.467 43.019 42.510 0.070 0.000 2.128 191 c HN 0.952 nan 8.230 nan 0.000 0.429 192 E N 0.409 120.660 120.200 0.084 0.000 2.265 192 E HA 0.443 4.723 4.350 -0.116 0.000 0.272 192 E C 0.745 177.407 176.600 0.104 0.000 1.067 192 E CA 1.637 58.093 56.400 0.093 0.000 0.900 192 E CB 0.407 30.153 29.700 0.077 0.000 1.017 192 E HN 1.171 nan 8.360 nan 0.000 0.431 193 G N 3.584 112.459 108.800 0.126 0.000 2.284 193 G HA2 -0.214 3.676 3.960 -0.116 0.000 0.201 193 G HA3 -0.214 3.676 3.960 -0.116 0.000 0.201 193 G C 0.730 175.728 174.900 0.163 0.000 0.998 193 G CA -0.044 45.140 45.100 0.140 0.000 0.651 193 G HN 0.534 nan 8.290 nan 0.000 0.489 194 D N 1.225 121.711 120.400 0.143 0.000 2.323 194 D HA 0.195 4.765 4.640 -0.116 0.000 0.209 194 D C 1.458 177.842 176.300 0.140 0.000 0.973 194 D CA 0.748 54.829 54.000 0.135 0.000 0.874 194 D CB 0.070 40.936 40.800 0.110 0.000 0.930 194 D HN 0.347 nan 8.370 nan 0.000 0.521 195 S N -0.514 115.274 115.700 0.147 0.000 2.571 195 S HA 0.215 4.615 4.470 -0.116 0.000 0.298 195 S C 1.589 176.243 174.600 0.091 0.000 1.280 195 S CA 0.934 59.220 58.200 0.144 0.000 1.052 195 S CB 0.650 63.981 63.200 0.220 0.000 0.799 195 S HN 0.484 nan 8.310 nan 0.000 0.501 196 G N 1.931 110.772 108.800 0.068 0.000 2.212 196 G HA2 -0.215 3.675 3.960 -0.116 0.000 0.266 196 G HA3 -0.215 3.675 3.960 -0.116 0.000 0.266 196 G C 0.444 175.427 174.900 0.139 0.000 0.978 196 G CA 0.150 45.291 45.100 0.069 0.000 0.632 196 G HN 1.146 nan 8.290 nan 0.000 0.537 197 G N 0.274 109.171 108.800 0.162 0.000 2.616 197 G HA2 0.595 4.485 3.960 -0.116 0.000 0.268 197 G HA3 0.595 4.485 3.960 -0.116 0.000 0.268 197 G C -2.213 172.821 174.900 0.223 0.000 1.213 197 G CA -0.457 44.751 45.100 0.179 0.000 0.926 197 G HN 0.277 nan 8.290 nan 0.000 0.523 198 P HA 0.253 nan 4.420 nan 0.000 0.285 198 P C -1.154 176.305 177.300 0.264 0.000 1.259 198 P CA -0.484 62.755 63.100 0.232 0.000 0.794 198 P CB 1.155 32.978 31.700 0.204 0.000 0.940 199 F N 5.457 125.493 119.950 0.144 0.000 2.385 199 F HA 0.434 4.892 4.527 -0.116 0.000 0.360 199 F C -0.629 175.220 175.800 0.081 0.000 1.122 199 F CA -0.809 57.229 58.000 0.062 0.000 1.090 199 F CB 0.648 39.570 39.000 -0.129 0.000 1.150 199 F HN 0.167 nan 8.300 nan 0.000 0.472 200 V N 4.883 124.622 119.914 -0.292 0.000 2.864 200 V HA 0.730 4.780 4.120 -0.116 0.000 0.314 200 V C -0.706 175.367 176.094 -0.035 0.000 1.073 200 V CA -0.997 61.277 62.300 -0.043 0.000 0.956 200 V CB 1.938 33.808 31.823 0.079 0.000 1.023 200 V HN 0.864 nan 8.190 nan 0.000 0.435 201 M N 2.752 122.430 119.600 0.130 0.000 2.572 201 M HA 0.567 4.977 4.480 -0.116 0.000 0.299 201 M C -0.772 175.514 176.300 -0.023 0.000 1.205 201 M CA -0.607 54.729 55.300 0.059 0.000 0.876 201 M CB 2.755 35.362 32.600 0.012 0.000 1.728 201 M HN 0.745 nan 8.290 nan 0.000 0.458 202 K N 1.078 121.228 120.400 -0.416 0.000 2.240 202 K HA 0.375 4.625 4.320 -0.116 0.000 0.271 202 K C 0.170 176.555 176.600 -0.358 0.000 1.018 202 K CA -0.148 55.653 56.287 -0.810 0.000 0.874 202 K CB 1.605 33.252 32.500 -1.422 0.000 1.098 202 K HN 0.782 nan 8.250 nan 0.000 0.458 203 S N 3.622 119.224 115.700 -0.163 0.000 2.154 203 S HA -0.160 4.240 4.470 -0.116 0.000 0.154 203 S C 0.824 175.338 174.600 -0.144 0.000 1.392 203 S CA 1.266 59.413 58.200 -0.088 0.000 2.418 203 S CB -0.428 62.813 63.200 0.068 0.000 0.325 203 S HN 1.025 nan 8.310 nan 0.000 0.348 204 N N 1.045 119.737 118.700 -0.013 0.000 2.300 204 N HA -0.385 4.285 4.740 -0.116 0.000 0.235 204 N C 0.098 175.593 175.510 -0.026 0.000 1.305 204 N CA 1.009 54.059 53.050 -0.000 0.000 0.781 204 N CB -1.744 36.766 38.487 0.039 0.000 1.217 204 N HN 0.688 nan 8.380 nan 0.000 0.603 205 N N -0.684 117.973 118.700 -0.072 0.000 2.661 205 N HA -0.196 4.474 4.740 -0.116 0.000 0.249 205 N C -0.822 174.586 175.510 -0.170 0.000 1.142 205 N CA 1.136 54.106 53.050 -0.132 0.000 0.727 205 N CB -0.346 38.092 38.487 -0.081 0.000 1.099 205 N HN 0.594 nan 8.380 nan 0.000 0.558 206 R N -0.751 119.667 120.500 -0.137 0.000 2.536 206 R HA 0.258 4.528 4.340 -0.116 0.000 0.279 206 R C -0.380 175.759 176.300 -0.268 0.000 1.001 206 R CA -0.415 55.575 56.100 -0.183 0.000 1.027 206 R CB 0.623 30.772 30.300 -0.251 0.000 1.096 206 R HN 0.070 nan 8.270 nan 0.000 0.502 207 W N 1.756 122.884 121.300 -0.287 0.000 2.316 207 W HA 0.249 4.843 4.660 -0.110 0.000 0.311 207 W C -0.471 175.714 176.519 -0.556 0.000 1.217 207 W CA -0.050 57.102 57.345 -0.322 0.000 1.199 207 W CB 0.534 29.794 29.460 -0.333 0.000 1.202 207 W HN 0.382 nan 8.180 nan 0.000 0.528 208 Y N 1.427 121.723 120.300 -0.006 0.000 2.393 208 Y HA 0.210 4.691 4.550 -0.115 0.000 0.341 208 Y C 0.197 176.055 175.900 -0.070 0.000 0.988 208 Y CA -1.363 56.696 58.100 -0.068 0.000 1.078 208 Y CB 1.800 40.231 38.460 -0.047 0.000 1.203 208 Y HN 0.302 nan 8.280 nan 0.000 0.453 209 Q N 3.490 123.329 119.800 0.065 0.000 2.323 209 Q HA 0.172 4.442 4.340 -0.116 0.000 0.257 209 Q C 0.097 176.212 176.000 0.191 0.000 1.022 209 Q CA -0.276 55.573 55.803 0.077 0.000 0.919 209 Q CB 0.601 29.358 28.738 0.032 0.000 1.220 209 Q HN 0.747 nan 8.270 nan 0.000 0.427 210 M N 1.860 121.612 119.600 0.253 0.000 2.447 210 M HA 0.252 4.662 4.480 -0.116 0.000 0.266 210 M C 0.813 177.314 176.300 0.335 0.000 1.120 210 M CA 0.619 56.057 55.300 0.231 0.000 1.166 210 M CB -0.294 32.412 32.600 0.176 0.000 1.349 210 M HN 0.535 nan 8.290 nan 0.000 0.463 211 G N 0.379 109.467 108.800 0.479 0.000 2.569 211 G HA2 0.742 4.632 3.960 -0.116 0.000 0.300 211 G HA3 0.742 4.632 3.960 -0.116 0.000 0.300 211 G C -1.295 173.825 174.900 0.367 0.000 1.269 211 G CA -0.579 44.772 45.100 0.418 0.000 0.959 211 G HN 0.157 nan 8.290 nan 0.000 0.478 212 I N 0.824 121.576 120.570 0.303 0.000 2.436 212 I HA 0.225 4.325 4.170 -0.116 0.000 0.289 212 I C 0.003 176.279 176.117 0.265 0.000 1.010 212 I CA -1.056 60.410 61.300 0.276 0.000 1.098 212 I CB 2.256 40.372 38.000 0.193 0.000 1.266 212 I HN 0.106 nan 8.210 nan 0.000 0.434 213 V N 5.084 125.156 119.914 0.263 0.000 2.506 213 V HA -0.070 3.980 4.120 -0.116 0.000 0.296 213 V C 0.943 177.056 176.094 0.031 0.000 1.004 213 V CA 0.738 63.048 62.300 0.017 0.000 1.150 213 V CB 0.495 32.372 31.823 0.089 0.000 0.911 213 V HN 0.992 nan 8.190 nan 0.000 0.476 214 S N 5.219 120.855 115.700 -0.106 0.000 2.942 214 S HA 0.352 4.752 4.470 -0.116 0.000 0.220 214 S C 0.073 174.834 174.600 0.268 0.000 0.945 214 S CA 0.121 58.433 58.200 0.187 0.000 0.851 214 S CB 0.505 63.824 63.200 0.197 0.000 0.820 214 S HN 0.893 nan 8.310 nan 0.000 0.624 215 W N -0.575 120.693 121.300 -0.054 0.000 2.895 215 W HA 0.629 5.219 4.660 -0.117 0.000 0.377 215 W C -0.355 176.169 176.519 0.009 0.000 1.191 215 W CA -0.508 56.804 57.345 -0.054 0.000 1.179 215 W CB 0.257 29.654 29.460 -0.105 0.000 1.469 215 W HN 0.504 nan 8.180 nan 0.000 0.577 216 G N 0.074 109.126 108.800 0.420 0.000 2.561 216 G HA2 0.524 4.414 3.960 -0.116 0.000 0.310 216 G HA3 0.524 4.414 3.960 -0.116 0.000 0.310 216 G C -1.505 173.604 174.900 0.347 0.000 1.292 216 G CA -0.783 44.490 45.100 0.288 0.000 0.811 216 G HN 0.676 nan 8.290 nan 0.000 0.482 220 c N 0.653 119.279 118.600 0.044 0.000 3.465 220 c HA 0.821 5.321 4.570 -0.116 0.000 0.193 220 c C 0.115 174.225 174.090 0.033 0.000 1.515 220 c CA -0.651 55.703 56.329 0.043 0.000 1.340 220 c CB -1.369 41.172 42.510 0.051 0.000 1.928 220 c HN 0.606 nan 8.230 nan 0.000 0.510 221 R N 0.399 120.888 120.500 -0.019 0.000 3.737 221 R HA 0.113 4.383 4.340 -0.116 0.000 0.240 221 R C -2.060 174.201 176.300 -0.065 0.000 1.044 221 R CA -0.639 55.444 56.100 -0.028 0.000 1.164 221 R CB 0.875 31.165 30.300 -0.017 0.000 1.244 221 R HN 0.270 nan 8.270 nan 0.000 0.537 222 D N 0.854 121.228 120.400 -0.043 0.000 2.531 222 D HA 0.176 4.746 4.640 -0.116 0.000 0.239 222 D C 1.325 177.574 176.300 -0.085 0.000 1.144 222 D CA 2.405 56.375 54.000 -0.051 0.000 0.869 222 D CB 0.590 41.381 40.800 -0.015 0.000 1.160 222 D HN 0.761 nan 8.370 nan 0.000 0.484 223 G N 1.779 110.494 108.800 -0.143 0.000 2.143 223 G HA2 -0.259 3.631 3.960 -0.116 0.000 0.248 223 G HA3 -0.259 3.631 3.960 -0.116 0.000 0.248 223 G C 0.230 174.950 174.900 -0.300 0.000 0.991 223 G CA 0.099 45.108 45.100 -0.151 0.000 0.689 223 G HN 0.433 nan 8.290 nan 0.000 0.522 224 K N -0.989 119.110 120.400 -0.501 0.000 2.350 224 K HA 0.757 5.008 4.320 -0.116 0.000 0.241 224 K C -0.993 175.077 176.600 -0.884 0.000 0.994 224 K CA -0.713 55.299 56.287 -0.458 0.000 0.839 224 K CB 1.914 34.333 32.500 -0.135 0.000 1.244 224 K HN 0.153 nan 8.250 nan 0.000 0.443 225 Y N -1.472 118.862 120.300 0.057 0.000 2.562 225 Y HA 0.401 4.881 4.550 -0.117 0.000 0.345 225 Y C 0.605 176.422 175.900 -0.138 0.000 1.045 225 Y CA -1.092 56.964 58.100 -0.073 0.000 1.028 225 Y CB 1.886 40.205 38.460 -0.235 0.000 1.297 225 Y HN 0.712 nan 8.280 nan 0.000 0.463 226 G N 0.960 109.736 108.800 -0.040 0.000 2.444 226 G HA2 0.486 4.376 3.960 -0.116 0.000 0.268 226 G HA3 0.486 4.376 3.960 -0.116 0.000 0.268 226 G C -1.501 173.035 174.900 -0.605 0.000 1.203 226 G CA -0.188 44.778 45.100 -0.223 0.000 0.835 226 G HN 0.310 nan 8.290 nan 0.000 0.543 227 F N 0.121 119.548 119.950 -0.871 0.000 2.469 227 F HA 0.549 5.006 4.527 -0.117 0.000 0.332 227 F C -0.546 174.631 175.800 -1.039 0.000 1.103 227 F CA -0.548 56.864 58.000 -0.979 0.000 0.979 227 F CB 2.106 40.180 39.000 -1.544 0.000 1.137 227 F HN 0.310 nan 8.300 nan 0.000 0.463 228 Y N 0.015 119.954 120.300 -0.602 0.000 2.442 228 Y HA 0.403 4.883 4.550 -0.118 0.000 0.344 228 Y C 0.099 175.732 175.900 -0.444 0.000 0.976 228 Y CA -1.424 56.321 58.100 -0.592 0.000 1.040 228 Y CB 1.756 39.565 38.460 -1.085 0.000 1.228 228 Y HN 0.456 nan 8.280 nan 0.000 0.451 229 T N 2.671 117.226 114.554 0.002 0.000 2.888 229 T HA -0.047 4.233 4.350 -0.116 0.000 0.301 229 T C -0.185 174.628 174.700 0.188 0.000 1.001 229 T CA -0.108 62.057 62.100 0.108 0.000 1.147 229 T CB -0.023 68.930 68.868 0.141 0.000 0.931 229 T HN 0.496 nan 8.240 nan 0.000 0.541 230 H N 3.895 123.067 119.070 0.170 0.000 3.004 230 H HA 0.177 4.663 4.556 -0.116 0.000 0.267 230 H C 0.867 176.343 175.328 0.247 0.000 1.165 230 H CA -0.486 55.763 56.048 0.334 0.000 1.450 230 H CB 0.205 30.152 29.762 0.307 0.000 1.488 230 H HN 0.401 nan 8.280 nan 0.000 0.478 231 V N 6.201 126.356 119.914 0.401 0.000 2.343 231 V HA -0.265 3.785 4.120 -0.116 0.000 0.247 231 V C 2.216 178.529 176.094 0.365 0.000 1.051 231 V CA 1.693 64.192 62.300 0.332 0.000 1.036 231 V CB -0.916 31.070 31.823 0.273 0.000 0.654 231 V HN 0.604 nan 8.190 nan 0.000 0.451 232 F N 1.360 121.522 119.950 0.353 0.000 2.126 232 F HA -0.188 4.268 4.527 -0.117 0.000 0.299 232 F C 2.602 178.550 175.800 0.247 0.000 1.096 232 F CA 1.680 59.854 58.000 0.291 0.000 1.255 232 F CB -0.269 38.871 39.000 0.234 0.000 0.997 232 F HN -0.026 nan 8.300 nan 0.000 0.479 233 R N 0.180 120.706 120.500 0.045 0.000 2.152 233 R HA -0.074 4.196 4.340 -0.116 0.000 0.232 233 R C 1.802 178.015 176.300 -0.145 0.000 1.117 233 R CA 1.173 57.131 56.100 -0.236 0.000 0.981 233 R CB -0.652 29.470 30.300 -0.297 0.000 0.870 233 R HN 0.386 nan 8.270 nan 0.000 0.451 234 L N 0.217 121.440 121.223 -0.000 0.000 2.667 234 L HA 0.121 4.391 4.340 -0.116 0.000 0.232 234 L C 2.142 179.115 176.870 0.172 0.000 1.138 234 L CA -0.117 54.798 54.840 0.124 0.000 0.921 234 L CB -0.018 42.150 42.059 0.182 0.000 1.180 234 L HN -0.092 nan 8.230 nan 0.000 0.487 235 K N 1.239 121.633 120.400 -0.009 0.000 2.074 235 K HA -0.202 4.048 4.320 -0.116 0.000 0.209 235 K C 1.784 178.380 176.600 -0.007 0.000 1.048 235 K CA 1.527 57.801 56.287 -0.021 0.000 0.926 235 K CB 0.196 32.581 32.500 -0.192 0.000 0.713 235 K HN 0.207 nan 8.250 nan 0.000 0.444 236 K N -0.529 119.856 120.400 -0.025 0.000 2.097 236 K HA -0.181 4.069 4.320 -0.116 0.000 0.206 236 K C 1.590 178.217 176.600 0.045 0.000 1.049 236 K CA 1.319 57.605 56.287 -0.002 0.000 0.933 236 K CB -0.765 31.734 32.500 -0.000 0.000 0.717 236 K HN 0.303 nan 8.250 nan 0.000 0.442 237 W N 1.516 122.784 121.300 -0.053 0.000 2.358 237 W HA -0.047 4.543 4.660 -0.118 0.000 0.303 237 W C 1.514 177.978 176.519 -0.092 0.000 1.208 237 W CA 1.221 58.519 57.345 -0.079 0.000 1.274 237 W CB -0.221 29.188 29.460 -0.085 0.000 1.138 237 W HN -0.041 nan 8.180 nan 0.000 0.515 238 I N 0.569 121.087 120.570 -0.087 0.000 2.127 238 I HA -0.404 3.696 4.170 -0.116 0.000 0.241 238 I C 2.622 178.470 176.117 -0.448 0.000 1.075 238 I CA 1.986 63.072 61.300 -0.357 0.000 1.334 238 I CB -0.908 37.055 38.000 -0.061 0.000 1.040 238 I HN 0.068 nan 8.210 nan 0.000 0.405 239 Q N 0.645 120.290 119.800 -0.258 0.000 2.045 239 Q HA -0.302 3.969 4.340 -0.116 0.000 0.206 239 Q C 2.237 178.069 176.000 -0.280 0.000 0.991 239 Q CA 2.130 57.799 55.803 -0.223 0.000 0.851 239 Q CB -0.141 28.526 28.738 -0.117 0.000 0.911 239 Q HN 0.297 nan 8.270 nan 0.000 0.418 240 K N -0.182 120.056 120.400 -0.272 0.000 2.000 240 K HA -0.236 4.014 4.320 -0.116 0.000 0.218 240 K C 2.057 178.443 176.600 -0.356 0.000 1.053 240 K CA 1.960 58.086 56.287 -0.268 0.000 0.946 240 K CB -0.528 31.843 32.500 -0.216 0.000 0.723 240 K HN 0.258 nan 8.250 nan 0.000 0.446 241 V N 0.304 119.885 119.914 -0.556 0.000 2.343 241 V HA -0.202 3.848 4.120 -0.116 0.000 0.247 241 V C 1.983 177.862 176.094 -0.359 0.000 1.051 241 V CA 1.803 63.837 62.300 -0.443 0.000 1.036 241 V CB -0.318 31.008 31.823 -0.828 0.000 0.654 241 V HN 0.384 nan 8.190 nan 0.000 0.451 242 I N 1.561 121.760 120.570 -0.618 0.000 2.179 242 I HA -0.203 3.897 4.170 -0.116 0.000 0.242 242 I C 2.461 178.433 176.117 -0.241 0.000 1.088 242 I CA 2.355 63.252 61.300 -0.671 0.000 1.357 242 I CB -0.488 37.045 38.000 -0.779 0.000 1.051 242 I HN 0.612 nan 8.210 nan 0.000 0.409 243 D N 0.729 120.991 120.400 -0.229 0.000 2.144 243 D HA -0.247 4.323 4.640 -0.116 0.000 0.199 243 D C 2.089 178.271 176.300 -0.196 0.000 0.984 243 D CA 2.046 55.950 54.000 -0.160 0.000 0.834 243 D CB -0.100 40.613 40.800 -0.145 0.000 0.955 243 D HN 0.344 nan 8.370 nan 0.000 0.465 244 Q N -0.752 118.849 119.800 -0.331 0.000 2.269 244 Q HA 0.157 4.427 4.340 -0.116 0.000 0.201 244 Q C 1.709 177.300 176.000 -0.682 0.000 0.946 244 Q CA 1.244 56.694 55.803 -0.589 0.000 0.877 244 Q CB -0.855 27.342 28.738 -0.901 0.000 0.963 244 Q HN 0.590 nan 8.270 nan 0.000 0.472 245 F N -1.835 118.100 119.950 -0.025 0.000 2.746 245 F HA 0.576 5.034 4.527 -0.116 0.000 0.320 245 F C 1.334 177.300 175.800 0.278 0.000 1.097 245 F CA -0.217 57.851 58.000 0.114 0.000 1.195 245 F CB 1.298 40.367 39.000 0.115 0.000 1.056 245 F HN 0.367 nan 8.300 nan 0.000 0.562 246 G N -0.035 109.024 108.800 0.432 0.000 3.433 246 G HA2 0.417 4.307 3.960 -0.116 0.000 0.173 246 G HA3 0.417 4.307 3.960 -0.116 0.000 0.173 246 G C -0.423 174.651 174.900 0.289 0.000 1.196 246 G CA 0.164 45.556 45.100 0.488 0.000 1.062 246 G HN 0.201 nan 8.290 nan 0.000 0.699 247 E N 0.000 120.417 120.200 0.362 0.000 2.725 247 E HA 0.000 4.280 4.350 -0.116 0.000 0.291 247 E CA 0.000 56.533 56.400 0.221 0.000 0.976 247 E CB 0.000 29.802 29.700 0.170 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440