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 1hxf_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 KWIQKVIDQ 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 0.000 176.149 176.117 0.054 0.000 1.063 16 I CA 0.000 61.334 61.300 0.057 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 V N 5.915 125.866 119.914 0.061 0.000 2.370 17 V HA 0.538 4.607 4.120 -0.084 0.000 0.283 17 V C 0.464 176.593 176.094 0.058 0.000 1.023 17 V CA -0.338 61.995 62.300 0.055 0.000 0.857 17 V CB 1.299 33.156 31.823 0.055 0.000 0.985 17 V HN 0.842 nan 8.190 nan 0.000 0.443 18 E N 1.695 121.922 120.200 0.045 0.000 2.759 18 E HA -0.150 4.149 4.350 -0.084 0.000 0.280 18 E C 0.466 177.094 176.600 0.046 0.000 1.009 18 E CA 1.018 57.443 56.400 0.042 0.000 0.849 18 E CB -1.285 28.444 29.700 0.048 0.000 1.415 18 E HN 0.977 nan 8.360 nan 0.000 0.412 19 G N -0.107 108.716 108.800 0.038 0.000 2.613 19 G HA2 0.708 4.617 3.960 -0.084 0.000 0.303 19 G HA3 0.708 4.617 3.960 -0.084 0.000 0.303 19 G C 0.007 174.917 174.900 0.016 0.000 1.312 19 G CA 0.293 45.411 45.100 0.030 0.000 1.036 19 G HN 0.278 nan 8.290 nan 0.000 0.513 20 S N -1.069 114.634 115.700 0.006 0.000 2.671 20 S HA 0.520 4.940 4.470 -0.084 0.000 0.299 20 S C -1.289 173.303 174.600 -0.013 0.000 1.116 20 S CA -0.892 57.310 58.200 0.002 0.000 0.912 20 S CB 2.034 65.239 63.200 0.008 0.000 1.130 20 S HN 0.383 nan 8.310 nan 0.000 0.501 21 D N 1.680 122.078 120.400 -0.004 0.000 2.458 21 D HA 0.466 5.056 4.640 -0.084 0.000 0.243 21 D C 0.518 176.820 176.300 0.005 0.000 1.146 21 D CA 0.387 54.385 54.000 -0.004 0.000 0.877 21 D CB 0.895 41.713 40.800 0.030 0.000 1.176 21 D HN 0.827 nan 8.370 nan 0.000 0.461 22 A N 3.131 125.944 122.820 -0.011 0.000 2.425 22 A HA 0.146 4.416 4.320 -0.084 0.000 0.242 22 A C 0.616 178.260 177.584 0.100 0.000 1.077 22 A CA -0.292 51.745 52.037 0.000 0.000 0.781 22 A CB 0.315 19.281 19.000 -0.057 0.000 1.020 22 A HN 0.541 nan 8.150 nan 0.000 0.494 23 E N 0.550 120.757 120.200 0.012 0.000 2.369 23 E HA 0.264 4.564 4.350 -0.084 0.000 0.255 23 E C -0.126 176.410 176.600 -0.108 0.000 1.172 23 E CA -0.539 55.842 56.400 -0.032 0.000 0.932 23 E CB 0.522 30.190 29.700 -0.053 0.000 1.040 23 E HN 0.504 nan 8.360 nan 0.000 0.454 24 I N 1.112 121.561 120.570 -0.202 0.000 2.754 24 I HA -0.013 4.107 4.170 -0.084 0.000 0.285 24 I C 1.468 177.522 176.117 -0.104 0.000 1.166 24 I CA 0.565 61.725 61.300 -0.233 0.000 1.417 24 I CB -0.038 37.831 38.000 -0.218 0.000 1.382 24 I HN 0.909 nan 8.210 nan 0.000 0.588 25 G N 4.876 113.650 108.800 -0.044 0.000 2.269 25 G HA2 -0.336 3.574 3.960 -0.084 0.000 0.277 25 G HA3 -0.336 3.574 3.960 -0.084 0.000 0.277 25 G C 0.984 175.734 174.900 -0.250 0.000 1.008 25 G CA 0.856 45.891 45.100 -0.109 0.000 0.774 25 G HN 0.715 nan 8.290 nan 0.000 0.511 26 M N -0.668 118.774 119.600 -0.263 0.000 2.254 26 M HA 0.114 4.544 4.480 -0.084 0.000 0.265 26 M C 1.205 177.132 176.300 -0.623 0.000 1.066 26 M CA 1.633 56.724 55.300 -0.348 0.000 1.123 26 M CB 0.286 32.742 32.600 -0.240 0.000 1.388 26 M HN 0.168 nan 8.290 nan 0.000 0.425 27 S N 0.162 115.442 115.700 -0.701 0.000 2.128 27 S HA 0.299 4.718 4.470 -0.084 0.000 0.157 27 S C -2.068 171.873 174.600 -1.099 0.000 1.650 27 S CA -1.075 56.438 58.200 -1.145 0.000 1.269 27 S CB 0.729 63.541 63.200 -0.646 0.000 1.227 27 S HN 0.203 nan 8.310 nan 0.000 0.405 28 P HA 0.042 nan 4.420 nan 0.000 0.237 28 P C 0.654 177.800 177.300 -0.257 0.000 1.178 28 P CA 0.338 63.159 63.100 -0.466 0.000 0.766 28 P CB -0.248 31.275 31.700 -0.296 0.000 0.876 29 W N -1.096 120.194 121.300 -0.018 0.000 3.290 29 W HA 0.397 5.012 4.660 -0.075 0.000 0.287 29 W C 0.506 177.052 176.519 0.045 0.000 1.288 29 W CA -0.582 56.764 57.345 0.002 0.000 1.725 29 W CB -1.382 28.064 29.460 -0.024 0.000 1.103 29 W HN -0.169 nan 8.180 nan 0.000 0.670 30 Q N 2.285 122.102 119.800 0.027 0.000 2.289 30 Q HA 0.312 4.602 4.340 -0.084 0.000 0.273 30 Q C -0.686 175.455 176.000 0.235 0.000 1.029 30 Q CA 0.175 56.056 55.803 0.130 0.000 0.896 30 Q CB 0.933 29.636 28.738 -0.059 0.000 1.182 30 Q HN 0.119 nan 8.270 nan 0.000 0.385 31 V N 5.401 125.484 119.914 0.282 0.000 2.715 31 V HA 0.462 4.532 4.120 -0.084 0.000 0.310 31 V C -0.263 176.032 176.094 0.335 0.000 1.054 31 V CA -0.933 61.532 62.300 0.275 0.000 0.928 31 V CB 1.835 33.790 31.823 0.220 0.000 1.007 31 V HN 0.947 nan 8.190 nan 0.000 0.437 32 M N 4.400 124.143 119.600 0.238 0.000 2.205 32 M HA 0.522 4.952 4.480 -0.084 0.000 0.344 32 M C -1.340 175.054 176.300 0.157 0.000 1.085 32 M CA -0.515 54.889 55.300 0.173 0.000 1.001 32 M CB 1.075 33.600 32.600 -0.126 0.000 1.626 32 M HN 0.585 nan 8.290 nan 0.000 0.442 33 L N 6.029 127.359 121.223 0.179 0.000 2.325 33 L HA 0.367 4.657 4.340 -0.084 0.000 0.284 33 L C -1.468 175.522 176.870 0.200 0.000 1.089 33 L CA -0.126 54.809 54.840 0.160 0.000 0.836 33 L CB 0.367 42.501 42.059 0.124 0.000 1.184 33 L HN 0.729 nan 8.230 nan 0.000 0.444 34 F N 4.891 124.846 119.950 0.007 0.000 2.529 34 F HA 0.475 4.963 4.527 -0.065 0.000 0.320 34 F C 0.337 176.132 175.800 -0.008 0.000 1.118 34 F CA -0.708 57.284 58.000 -0.012 0.000 0.915 34 F CB 1.286 40.265 39.000 -0.035 0.000 1.161 34 F HN 0.386 nan 8.300 nan 0.000 0.445 35 R N 1.845 122.109 120.500 -0.393 0.000 2.697 35 R HA 0.314 4.603 4.340 -0.084 0.000 0.262 35 R C -0.307 175.703 176.300 -0.483 0.000 1.255 35 R CA -0.457 55.430 56.100 -0.355 0.000 1.136 35 R CB 0.802 30.911 30.300 -0.318 0.000 1.169 35 R HN 0.682 nan 8.270 nan 0.000 0.594 36 S N 1.536 117.163 115.700 -0.122 0.000 2.481 36 S HA 0.153 4.572 4.470 -0.084 0.000 0.282 36 S C -2.066 172.475 174.600 -0.099 0.000 1.243 36 S CA -1.323 56.817 58.200 -0.100 0.000 1.078 36 S CB 0.347 63.512 63.200 -0.059 0.000 0.916 36 S HN 0.276 nan 8.310 nan 0.000 0.495 37 P HA 0.129 nan 4.420 nan 0.000 0.276 37 P C -0.669 176.505 177.300 -0.210 0.000 1.235 37 P CA -0.333 62.697 63.100 -0.116 0.000 0.772 37 P CB 0.325 31.970 31.700 -0.090 0.000 0.871 38 Q N 2.536 122.188 119.800 -0.246 0.000 2.264 38 Q HA 0.032 4.322 4.340 -0.084 0.000 0.296 38 Q C 0.273 175.935 176.000 -0.562 0.000 1.103 38 Q CA 1.007 56.509 55.803 -0.502 0.000 0.967 38 Q CB 0.026 28.680 28.738 -0.140 0.000 1.090 38 Q HN 0.548 nan 8.270 nan 0.000 0.379 39 E N 1.492 121.153 120.200 -0.898 0.000 2.388 39 E HA 0.284 4.583 4.350 -0.084 0.000 0.281 39 E C -1.526 174.878 176.600 -0.327 0.000 1.046 39 E CA -0.995 55.157 56.400 -0.413 0.000 0.825 39 E CB 0.555 30.130 29.700 -0.209 0.000 1.243 39 E HN 0.322 nan 8.360 nan 0.000 0.438 40 L N 2.417 123.626 121.223 -0.023 0.000 2.418 40 L HA 0.121 4.411 4.340 -0.084 0.000 0.274 40 L C -0.355 176.540 176.870 0.043 0.000 1.135 40 L CA -0.193 54.701 54.840 0.090 0.000 0.870 40 L CB 0.476 42.606 42.059 0.118 0.000 1.154 40 L HN 0.733 nan 8.230 nan 0.000 0.462 41 L N 4.951 126.205 121.223 0.052 0.000 2.121 41 L HA 0.254 4.543 4.340 -0.084 0.000 0.200 41 L C 0.584 177.507 176.870 0.089 0.000 1.077 41 L CA 0.828 55.696 54.840 0.046 0.000 0.766 41 L CB -0.327 41.747 42.059 0.025 0.000 0.931 41 L HN 0.791 nan 8.230 nan 0.000 0.452 42 c N -3.322 115.350 118.600 0.120 0.000 3.272 42 c HA 0.654 5.174 4.570 -0.084 0.000 0.363 42 c C 0.358 174.565 174.090 0.195 0.000 1.514 42 c CA -0.819 55.595 56.329 0.142 0.000 1.185 42 c CB 0.900 43.459 42.510 0.082 0.000 1.716 42 c HN 0.456 nan 8.230 nan 0.000 0.440 43 G N -0.173 108.752 108.800 0.208 0.000 2.552 43 G HA2 0.900 4.810 3.960 -0.084 0.000 0.318 43 G HA3 0.900 4.810 3.960 -0.084 0.000 0.318 43 G C -0.733 174.286 174.900 0.199 0.000 1.240 43 G CA 0.405 45.656 45.100 0.250 0.000 1.002 43 G HN 1.644 nan 8.290 nan 0.000 0.493 44 A N -0.964 121.986 122.820 0.217 0.000 2.467 44 A HA 0.865 5.135 4.320 -0.084 0.000 0.301 44 A C -0.469 177.252 177.584 0.229 0.000 1.126 44 A CA 0.191 52.348 52.037 0.200 0.000 0.632 44 A CB 1.042 20.152 19.000 0.184 0.000 1.331 44 A HN 2.153 nan 8.150 nan 0.000 0.482 45 S N -0.305 115.531 115.700 0.226 0.000 2.546 45 S HA 0.690 5.110 4.470 -0.084 0.000 0.274 45 S C -1.027 173.712 174.600 0.232 0.000 1.121 45 S CA -0.630 57.724 58.200 0.256 0.000 0.887 45 S CB 1.421 64.764 63.200 0.239 0.000 1.094 45 S HN 1.237 nan 8.310 nan 0.000 0.474 46 L N 3.789 125.164 121.223 0.253 0.000 2.290 46 L HA 0.467 4.757 4.340 -0.084 0.000 0.284 46 L C 0.618 177.590 176.870 0.170 0.000 1.078 46 L CA -0.499 54.472 54.840 0.219 0.000 0.815 46 L CB 0.951 43.141 42.059 0.219 0.000 1.162 46 L HN 0.995 nan 8.230 nan 0.000 0.435 47 I N 0.747 121.418 120.570 0.169 0.000 4.181 47 I HA 0.242 4.362 4.170 -0.084 0.000 0.331 47 I C 0.405 176.599 176.117 0.128 0.000 1.312 47 I CA -0.070 61.297 61.300 0.112 0.000 1.146 47 I CB 0.711 38.776 38.000 0.109 0.000 1.074 47 I HN 0.553 nan 8.210 nan 0.000 0.402 48 S N 0.283 116.115 115.700 0.219 0.000 2.655 48 S HA 0.199 4.619 4.470 -0.084 0.000 0.266 48 S C -0.294 174.515 174.600 0.348 0.000 1.149 48 S CA -0.053 58.315 58.200 0.280 0.000 0.818 48 S CB 0.917 64.286 63.200 0.281 0.000 1.130 48 S HN 0.245 nan 8.310 nan 0.000 0.476 49 D N 0.285 120.893 120.400 0.347 0.000 2.309 49 D HA -0.025 4.565 4.640 -0.084 0.000 0.212 49 D C 1.279 177.619 176.300 0.067 0.000 0.968 49 D CA 0.893 54.994 54.000 0.168 0.000 0.882 49 D CB -0.195 40.523 40.800 -0.136 0.000 0.918 49 D HN 0.552 nan 8.370 nan 0.000 0.503 50 R N -2.091 118.436 120.500 0.044 0.000 2.487 50 R HA 0.231 4.521 4.340 -0.084 0.000 0.272 50 R C -0.542 175.561 176.300 -0.329 0.000 0.928 50 R CA -0.346 55.651 56.100 -0.173 0.000 1.077 50 R CB 0.506 30.601 30.300 -0.343 0.000 1.265 50 R HN 0.105 nan 8.270 nan 0.000 0.537 51 W N 0.838 122.185 121.300 0.079 0.000 2.587 51 W HA 0.494 5.104 4.660 -0.083 0.000 0.324 51 W C -0.643 175.933 176.519 0.094 0.000 1.040 51 W CA -0.656 56.732 57.345 0.071 0.000 1.222 51 W CB 1.762 31.242 29.460 0.034 0.000 1.381 51 W HN -0.345 nan 8.180 nan 0.000 0.483 52 V N 4.862 124.976 119.914 0.334 0.000 2.604 52 V HA 0.495 4.565 4.120 -0.084 0.000 0.305 52 V C -0.906 175.352 176.094 0.274 0.000 1.043 52 V CA -1.097 61.358 62.300 0.258 0.000 0.888 52 V CB 1.670 33.608 31.823 0.192 0.000 0.995 52 V HN 0.354 nan 8.190 nan 0.000 0.429 53 L N 3.908 125.272 121.223 0.234 0.000 2.346 53 L HA 0.923 5.213 4.340 -0.084 0.000 0.276 53 L C -0.214 176.773 176.870 0.195 0.000 1.006 53 L CA 0.724 55.697 54.840 0.222 0.000 0.817 53 L CB 2.069 44.248 42.059 0.201 0.000 1.272 53 L HN 0.844 nan 8.230 nan 0.000 0.421 54 T N 2.700 117.361 114.554 0.178 0.000 2.711 54 T HA 0.766 5.066 4.350 -0.084 0.000 0.302 54 T C -1.373 173.375 174.700 0.080 0.000 1.373 54 T CA -0.056 62.120 62.100 0.127 0.000 1.000 54 T CB 1.172 70.100 68.868 0.099 0.000 1.483 54 T HN 0.905 nan 8.240 nan 0.000 0.499 55 A N 0.931 123.749 122.820 -0.003 0.000 2.401 55 A HA 0.666 4.936 4.320 -0.084 0.000 0.259 55 A C 1.547 179.009 177.584 -0.202 0.000 1.103 55 A CA 0.352 52.337 52.037 -0.086 0.000 0.789 55 A CB 0.049 18.932 19.000 -0.195 0.000 1.035 55 A HN 1.227 nan 8.150 nan 0.000 0.491 56 A N 1.600 124.271 122.820 -0.248 0.000 2.019 56 A HA -0.158 4.112 4.320 -0.084 0.000 0.219 56 A C 1.737 179.117 177.584 -0.340 0.000 1.164 56 A CA 1.721 53.497 52.037 -0.435 0.000 0.644 56 A CB -0.925 17.461 19.000 -1.023 0.000 0.805 56 A HN 1.075 nan 8.150 nan 0.000 0.449 57 H N -2.197 116.815 119.070 -0.096 0.000 2.559 57 H HA -0.016 4.490 4.556 -0.084 0.000 0.273 57 H C 1.746 177.112 175.328 0.064 0.000 1.000 57 H CA 1.145 57.259 56.048 0.110 0.000 1.195 57 H CB -0.757 29.133 29.762 0.213 0.000 1.368 57 H HN 0.423 nan 8.280 nan 0.000 0.592 58 c N 1.205 119.581 118.600 -0.372 0.000 2.450 58 c HA 0.181 4.701 4.570 -0.084 0.000 0.279 58 c C 1.568 175.625 174.090 -0.056 0.000 1.335 58 c CA -0.123 56.096 56.329 -0.184 0.000 1.749 58 c CB -0.566 41.834 42.510 -0.183 0.000 1.963 58 c HN 0.357 nan 8.230 nan 0.000 0.501 59 L N -0.066 121.124 121.223 -0.055 0.000 2.387 59 L HA 0.345 4.635 4.340 -0.084 0.000 0.266 59 L C 0.482 177.345 176.870 -0.011 0.000 1.059 59 L CA -0.000 54.827 54.840 -0.021 0.000 0.801 59 L CB 0.792 42.843 42.059 -0.012 0.000 1.223 59 L HN -0.030 nan 8.230 nan 0.000 0.456 60 T N -0.456 114.088 114.554 -0.017 0.000 2.881 60 T HA 0.112 4.412 4.350 -0.084 0.000 0.278 60 T C 1.083 175.775 174.700 -0.013 0.000 0.982 60 T CA -0.572 61.519 62.100 -0.016 0.000 0.989 60 T CB 1.113 69.970 68.868 -0.019 0.000 1.058 60 T HN 0.599 nan 8.240 nan 0.000 0.529 61 E N 1.449 121.639 120.200 -0.017 0.000 2.070 61 E HA -0.244 4.056 4.350 -0.084 0.000 0.197 61 E C 1.597 178.192 176.600 -0.009 0.000 1.004 61 E CA 1.194 57.585 56.400 -0.014 0.000 0.805 61 E CB -0.246 29.436 29.700 -0.029 0.000 0.744 61 E HN 0.405 nan 8.360 nan 0.000 0.451 62 N N 1.184 119.876 118.700 -0.013 0.000 2.348 62 N HA -0.114 4.576 4.740 -0.084 0.000 0.185 62 N C 1.206 176.711 175.510 -0.008 0.000 1.019 62 N CA 0.848 53.891 53.050 -0.011 0.000 0.880 62 N CB -0.185 38.293 38.487 -0.014 0.000 0.965 62 N HN 0.227 nan 8.380 nan 0.000 0.437 63 D N -0.234 120.160 120.400 -0.011 0.000 2.347 63 D HA 0.042 4.632 4.640 -0.084 0.000 0.215 63 D C 0.281 176.575 176.300 -0.010 0.000 0.976 63 D CA 0.508 54.498 54.000 -0.016 0.000 0.884 63 D CB 0.656 41.444 40.800 -0.022 0.000 0.915 63 D HN 0.245 nan 8.370 nan 0.000 0.526 64 L N -0.361 120.868 121.223 0.009 0.000 2.341 64 L HA 0.456 4.745 4.340 -0.084 0.000 0.254 64 L C -1.023 175.885 176.870 0.063 0.000 1.040 64 L CA -1.021 53.840 54.840 0.034 0.000 0.837 64 L CB 1.657 43.739 42.059 0.038 0.000 1.425 64 L HN -0.314 nan 8.230 nan 0.000 0.414 65 L N 0.710 122.001 121.223 0.114 0.000 2.341 65 L HA 0.665 4.955 4.340 -0.084 0.000 0.267 65 L C -0.626 176.325 176.870 0.135 0.000 1.009 65 L CA -0.570 54.350 54.840 0.132 0.000 0.819 65 L CB 2.205 44.389 42.059 0.208 0.000 1.323 65 L HN 0.221 nan 8.230 nan 0.000 0.425 66 V N 3.406 123.378 119.914 0.096 0.000 2.384 66 V HA 0.528 4.598 4.120 -0.084 0.000 0.287 66 V C -0.276 175.856 176.094 0.063 0.000 1.020 66 V CA -0.673 61.681 62.300 0.091 0.000 0.850 66 V CB 1.632 33.506 31.823 0.085 0.000 0.987 66 V HN 0.616 nan 8.190 nan 0.000 0.436 67 R N 6.342 126.868 120.500 0.044 0.000 2.288 67 R HA 0.635 4.925 4.340 -0.084 0.000 0.326 67 R C -1.040 175.287 176.300 0.046 0.000 0.959 67 R CA -0.404 55.692 56.100 -0.006 0.000 0.834 67 R CB 1.491 31.709 30.300 -0.137 0.000 1.157 67 R HN 0.588 nan 8.270 nan 0.000 0.470 68 I N 0.562 121.172 120.570 0.067 0.000 2.441 68 I HA 0.445 4.565 4.170 -0.084 0.000 0.295 68 I C 1.028 177.202 176.117 0.096 0.000 0.994 68 I CA -0.571 60.795 61.300 0.111 0.000 1.144 68 I CB 1.961 40.042 38.000 0.134 0.000 1.314 68 I HN 0.868 nan 8.210 nan 0.000 0.445 69 G N 3.579 112.455 108.800 0.126 0.000 2.131 69 G HA2 -0.199 3.710 3.960 -0.084 0.000 0.223 69 G HA3 -0.199 3.710 3.960 -0.084 0.000 0.223 69 G C 0.093 175.044 174.900 0.084 0.000 0.990 69 G CA -0.479 44.696 45.100 0.126 0.000 0.671 69 G HN 0.603 nan 8.290 nan 0.000 0.521 70 K N -1.187 119.296 120.400 0.139 0.000 2.126 70 K HA 0.582 4.851 4.320 -0.084 0.000 0.257 70 K C 0.751 177.578 176.600 0.379 0.000 1.007 70 K CA -0.251 56.127 56.287 0.152 0.000 0.928 70 K CB 1.139 33.632 32.500 -0.012 0.000 1.013 70 K HN 0.303 nan 8.250 nan 0.000 0.473 71 H N -0.612 118.590 119.070 0.220 0.000 1.855 71 H HA 0.110 4.603 4.556 -0.104 0.000 0.178 71 H C -0.027 175.512 175.328 0.351 0.000 0.923 71 H CA 0.222 56.413 56.048 0.238 0.000 0.993 71 H CB 0.322 30.108 29.762 0.039 0.000 1.078 71 H HN 0.469 nan 8.280 nan 0.000 0.349 72 S N 0.928 116.674 115.700 0.076 0.000 2.549 72 S HA 0.092 4.512 4.470 -0.084 0.000 0.283 72 S C 1.488 175.968 174.600 -0.201 0.000 1.320 72 S CA -0.076 58.105 58.200 -0.032 0.000 1.058 72 S CB 0.702 63.871 63.200 -0.050 0.000 0.882 72 S HN 0.532 nan 8.310 nan 0.000 0.498 73 R N 2.301 122.666 120.500 -0.224 0.000 2.066 73 R HA -0.065 4.225 4.340 -0.084 0.000 0.232 73 R C 1.934 178.017 176.300 -0.361 0.000 1.131 73 R CA 2.121 57.899 56.100 -0.536 0.000 0.955 73 R CB -0.598 29.622 30.300 -0.134 0.000 0.851 73 R HN 0.795 nan 8.270 nan 0.000 0.432 74 T N -1.790 112.661 114.554 -0.171 0.000 3.001 74 T HA 0.285 4.584 4.350 -0.084 0.000 0.251 74 T C 0.452 175.103 174.700 -0.082 0.000 1.040 74 T CA -0.639 61.400 62.100 -0.100 0.000 0.985 74 T CB 0.186 69.037 68.868 -0.029 0.000 1.011 74 T HN -0.050 nan 8.240 nan 0.000 0.509 75 R N 1.019 121.466 120.500 -0.088 0.000 2.615 75 R HA 0.450 4.740 4.340 -0.084 0.000 0.270 75 R C -0.141 176.113 176.300 -0.075 0.000 1.081 75 R CA -0.814 55.251 56.100 -0.058 0.000 1.154 75 R CB 0.033 30.295 30.300 -0.063 0.000 1.063 75 R HN 0.393 nan 8.270 nan 0.000 0.519 76 Y N 0.694 120.917 120.300 -0.129 0.000 2.684 76 Y HA 0.518 5.041 4.550 -0.045 0.000 0.373 76 Y C -0.267 175.567 175.900 -0.111 0.000 1.291 76 Y CA -0.980 57.035 58.100 -0.142 0.000 1.472 76 Y CB 0.927 39.317 38.460 -0.117 0.000 1.618 76 Y HN 0.508 nan 8.280 nan 0.000 0.674 77 R N 1.109 121.238 120.500 -0.618 0.000 2.647 77 R HA 0.200 4.490 4.340 -0.084 0.000 0.260 77 R C -0.739 175.430 176.300 -0.218 0.000 1.154 77 R CA 0.290 56.163 56.100 -0.378 0.000 1.029 77 R CB 0.266 30.495 30.300 -0.118 0.000 1.262 77 R HN 0.989 nan 8.270 nan 0.000 0.437 78 N N 2.037 120.647 118.700 -0.150 0.000 2.967 78 N HA -0.249 4.441 4.740 -0.084 0.000 0.218 78 N C 0.769 176.222 175.510 -0.096 0.000 0.870 78 N CA 1.419 54.420 53.050 -0.081 0.000 1.030 78 N CB -0.615 37.839 38.487 -0.054 0.000 1.027 78 N HN 0.457 nan 8.380 nan 0.000 0.603 79 I N 0.861 121.319 120.570 -0.187 0.000 2.681 79 I HA -0.010 4.110 4.170 -0.084 0.000 0.247 79 I C 1.238 177.284 176.117 -0.119 0.000 1.091 79 I CA 0.632 61.806 61.300 -0.210 0.000 1.442 79 I CB -0.556 37.201 38.000 -0.405 0.000 1.219 79 I HN 0.221 nan 8.210 nan 0.000 0.451 80 E N 2.882 122.970 120.200 -0.187 0.000 2.343 80 E HA 0.266 4.566 4.350 -0.084 0.000 0.269 80 E C -0.872 175.697 176.600 -0.052 0.000 1.047 80 E CA -0.493 55.834 56.400 -0.122 0.000 0.874 80 E CB 1.169 30.749 29.700 -0.200 0.000 1.033 80 E HN -0.067 nan 8.360 nan 0.000 0.409 81 K N 2.923 123.330 120.400 0.011 0.000 2.376 81 K HA 0.468 4.738 4.320 -0.084 0.000 0.257 81 K C -0.984 175.642 176.600 0.044 0.000 0.939 81 K CA -0.474 55.839 56.287 0.044 0.000 0.809 81 K CB 1.582 34.118 32.500 0.059 0.000 1.121 81 K HN 0.523 nan 8.250 nan 0.000 0.425 82 I N 2.365 122.966 120.570 0.052 0.000 2.378 82 I HA 0.387 4.506 4.170 -0.084 0.000 0.291 82 I C -0.303 175.836 176.117 0.037 0.000 0.992 82 I CA -0.357 60.966 61.300 0.039 0.000 1.154 82 I CB 1.691 39.717 38.000 0.043 0.000 1.315 82 I HN 0.530 nan 8.210 nan 0.000 0.448 83 S N 6.349 122.071 115.700 0.037 0.000 2.704 83 S HA 0.728 5.148 4.470 -0.084 0.000 0.296 83 S C -0.596 174.020 174.600 0.027 0.000 1.138 83 S CA -1.094 57.122 58.200 0.026 0.000 0.875 83 S CB 2.100 65.311 63.200 0.017 0.000 1.151 83 S HN 0.457 nan 8.310 nan 0.000 0.500 84 M N 1.464 121.071 119.600 0.011 0.000 2.436 84 M HA 0.517 4.946 4.480 -0.084 0.000 0.331 84 M C -1.330 174.963 176.300 -0.011 0.000 1.135 84 M CA -0.608 54.695 55.300 0.005 0.000 0.987 84 M CB 0.888 33.487 32.600 -0.001 0.000 1.687 84 M HN 0.382 nan 8.290 nan 0.000 0.445 85 L N 1.569 122.787 121.223 -0.008 0.000 2.326 85 L HA 0.300 4.590 4.340 -0.084 0.000 0.278 85 L C 1.246 178.093 176.870 -0.039 0.000 1.092 85 L CA -0.139 54.686 54.840 -0.024 0.000 0.810 85 L CB 0.964 43.022 42.059 -0.002 0.000 1.153 85 L HN 0.893 nan 8.230 nan 0.000 0.439 86 E N 1.726 121.887 120.200 -0.063 0.000 2.166 86 E HA 0.063 4.363 4.350 -0.084 0.000 0.192 86 E C 0.090 176.654 176.600 -0.060 0.000 0.967 86 E CA 0.536 56.898 56.400 -0.062 0.000 0.840 86 E CB 0.766 30.416 29.700 -0.083 0.000 0.795 86 E HN 0.363 nan 8.360 nan 0.000 0.470 87 K N 0.428 120.790 120.400 -0.062 0.000 2.578 87 K HA 0.358 4.628 4.320 -0.084 0.000 0.269 87 K C -1.717 174.834 176.600 -0.082 0.000 0.941 87 K CA -0.523 55.697 56.287 -0.111 0.000 0.847 87 K CB 1.519 33.943 32.500 -0.126 0.000 1.397 87 K HN 0.025 nan 8.250 nan 0.000 0.422 88 I N 3.587 124.041 120.570 -0.194 0.000 2.404 88 I HA 0.368 4.488 4.170 -0.084 0.000 0.293 88 I C -1.030 174.981 176.117 -0.177 0.000 0.992 88 I CA -0.935 60.340 61.300 -0.043 0.000 1.149 88 I CB 1.132 39.136 38.000 0.007 0.000 1.315 88 I HN 0.409 nan 8.210 nan 0.000 0.446 89 Y N 6.212 126.656 120.300 0.240 0.000 2.350 89 Y HA 0.541 5.040 4.550 -0.085 0.000 0.338 89 Y C 0.021 176.142 175.900 0.369 0.000 0.961 89 Y CA -0.869 57.416 58.100 0.309 0.000 1.100 89 Y CB 1.382 40.056 38.460 0.357 0.000 1.179 89 Y HN 0.224 nan 8.280 nan 0.000 0.454 90 I N 2.686 123.494 120.570 0.396 0.000 2.607 90 I HA 0.181 4.301 4.170 -0.084 0.000 0.305 90 I C 0.298 176.432 176.117 0.029 0.000 0.995 90 I CA -0.900 60.518 61.300 0.197 0.000 1.148 90 I CB 1.373 39.449 38.000 0.128 0.000 1.323 90 I HN 0.652 nan 8.210 nan 0.000 0.461 91 H N 7.070 125.890 119.070 -0.418 0.000 2.964 91 H HA 0.071 4.577 4.556 -0.084 0.000 0.328 91 H C -1.704 173.474 175.328 -0.251 0.000 1.030 91 H CA -1.048 54.516 56.048 -0.806 0.000 1.445 91 H CB 1.499 30.762 29.762 -0.832 0.000 1.449 91 H HN 0.273 nan 8.280 nan 0.000 0.581 92 P HA -0.120 nan 4.420 nan 0.000 0.218 92 P C 0.410 177.809 177.300 0.165 0.000 1.148 92 P CA 1.446 64.555 63.100 0.014 0.000 0.822 92 P CB 0.232 31.901 31.700 -0.051 0.000 0.784 93 R N -1.946 118.776 120.500 0.371 0.000 2.609 93 R HA 0.143 4.433 4.340 -0.084 0.000 0.326 93 R C 0.201 176.550 176.300 0.081 0.000 1.090 93 R CA -0.712 55.482 56.100 0.155 0.000 1.072 93 R CB -0.480 29.878 30.300 0.096 0.000 1.330 93 R HN 0.130 nan 8.270 nan 0.000 0.572 94 Y N 2.235 122.540 120.300 0.009 0.000 2.811 94 Y HA -0.078 4.422 4.550 -0.083 0.000 0.334 94 Y C -0.096 175.782 175.900 -0.036 0.000 1.247 94 Y CA -0.364 57.728 58.100 -0.013 0.000 1.526 94 Y CB 0.219 38.736 38.460 0.095 0.000 1.284 94 Y HN -0.045 nan 8.280 nan 0.000 0.586 95 N N 8.063 126.574 118.700 -0.315 0.000 2.816 95 N HA 0.102 4.792 4.740 -0.084 0.000 0.236 95 N C -0.589 174.536 175.510 -0.643 0.000 1.076 95 N CA -0.663 52.075 53.050 -0.519 0.000 0.902 95 N CB -0.109 38.196 38.487 -0.303 0.000 1.149 95 N HN 0.742 nan 8.380 nan 0.000 0.506 96 W N 3.616 124.426 121.300 -0.817 0.000 2.666 96 W HA 0.255 4.865 4.660 -0.083 0.000 0.445 96 W C 0.855 177.184 176.519 -0.316 0.000 0.693 96 W CA -0.591 56.409 57.345 -0.574 0.000 2.192 96 W CB -0.462 28.664 29.460 -0.558 0.000 1.086 96 W HN 0.529 nan 8.180 nan 0.000 0.747 97 E N 3.236 123.232 120.200 -0.340 0.000 2.240 97 E HA -0.364 3.936 4.350 -0.084 0.000 0.236 97 E C 0.946 177.374 176.600 -0.286 0.000 1.085 97 E CA 3.150 59.391 56.400 -0.265 0.000 0.979 97 E CB -0.192 29.366 29.700 -0.237 0.000 0.845 97 E HN 0.490 nan 8.360 nan 0.000 0.483 98 N N -1.303 117.219 118.700 -0.297 0.000 2.167 98 N HA 0.082 4.772 4.740 -0.084 0.000 0.234 98 N C 0.139 175.427 175.510 -0.369 0.000 1.312 98 N CA 0.152 52.965 53.050 -0.396 0.000 0.861 98 N CB 0.097 38.396 38.487 -0.313 0.000 1.217 98 N HN 0.307 nan 8.380 nan 0.000 0.504 99 L N -0.057 121.043 121.223 -0.206 0.000 3.730 99 L HA -0.204 4.086 4.340 -0.084 0.000 0.410 99 L C -0.757 176.196 176.870 0.139 0.000 1.234 99 L CA 0.513 55.371 54.840 0.029 0.000 0.911 99 L CB -1.483 40.571 42.059 -0.008 0.000 1.942 99 L HN 0.264 nan 8.230 nan 0.000 0.860 100 D N 1.169 121.596 120.400 0.045 0.000 2.389 100 D HA 0.275 4.864 4.640 -0.084 0.000 0.247 100 D C 1.012 177.367 176.300 0.092 0.000 1.128 100 D CA 0.312 54.343 54.000 0.052 0.000 0.884 100 D CB 0.476 41.255 40.800 -0.034 0.000 1.194 100 D HN 0.219 nan 8.370 nan 0.000 0.441 101 R N 1.468 121.990 120.500 0.036 0.000 3.532 101 R HA -0.206 4.084 4.340 -0.084 0.000 0.284 101 R C -0.647 175.674 176.300 0.036 0.000 1.140 101 R CA 0.487 56.536 56.100 -0.084 0.000 0.768 101 R CB -1.758 28.303 30.300 -0.399 0.000 1.252 101 R HN 0.418 nan 8.270 nan 0.000 0.454 102 D N 1.423 121.910 120.400 0.145 0.000 2.482 102 D HA 0.262 4.852 4.640 -0.084 0.000 0.244 102 D C -0.124 176.178 176.300 0.003 0.000 1.242 102 D CA 0.504 54.563 54.000 0.099 0.000 1.097 102 D CB 0.076 41.051 40.800 0.290 0.000 1.109 102 D HN 0.383 nan 8.370 nan 0.000 0.510 103 I N 1.042 121.555 120.570 -0.094 0.000 2.841 103 I HA 0.677 4.797 4.170 -0.084 0.000 0.298 103 I C -1.905 174.239 176.117 0.045 0.000 1.304 103 I CA -0.594 60.725 61.300 0.031 0.000 1.019 103 I CB 1.791 39.858 38.000 0.113 0.000 1.282 103 I HN 0.270 nan 8.210 nan 0.000 0.432 104 A N 6.800 129.747 122.820 0.211 0.000 2.574 104 A HA 0.770 5.040 4.320 -0.084 0.000 0.297 104 A C -2.128 175.698 177.584 0.403 0.000 1.062 104 A CA -0.488 51.751 52.037 0.336 0.000 0.686 104 A CB 1.534 20.636 19.000 0.170 0.000 1.285 104 A HN 0.632 nan 8.150 nan 0.000 0.403 105 L N 1.557 123.075 121.223 0.492 0.000 2.331 105 L HA 0.704 4.994 4.340 -0.084 0.000 0.275 105 L C -0.245 176.934 176.870 0.515 0.000 1.022 105 L CA -0.273 54.833 54.840 0.442 0.000 0.812 105 L CB 1.842 44.068 42.059 0.278 0.000 1.257 105 L HN 0.755 nan 8.230 nan 0.000 0.435 106 M N 3.100 122.969 119.600 0.448 0.000 2.253 106 M HA 0.392 4.822 4.480 -0.084 0.000 0.314 106 M C -0.765 175.599 176.300 0.107 0.000 1.019 106 M CA -0.513 54.952 55.300 0.276 0.000 0.932 106 M CB 2.112 34.817 32.600 0.176 0.000 1.606 106 M HN 0.328 nan 8.290 nan 0.000 0.430 107 K N 3.888 124.227 120.400 -0.101 0.000 2.248 107 K HA 0.552 4.822 4.320 -0.084 0.000 0.281 107 K C -1.083 175.322 176.600 -0.324 0.000 1.054 107 K CA -0.406 55.510 56.287 -0.619 0.000 0.903 107 K CB 0.829 32.954 32.500 -0.626 0.000 1.077 107 K HN 0.689 nan 8.250 nan 0.000 0.474 108 L N 4.286 125.304 121.223 -0.341 0.000 2.397 108 L HA 0.153 4.443 4.340 -0.084 0.000 0.271 108 L C 1.377 178.155 176.870 -0.154 0.000 1.148 108 L CA -0.385 54.356 54.840 -0.165 0.000 0.825 108 L CB 0.718 42.711 42.059 -0.110 0.000 1.117 108 L HN 0.681 nan 8.230 nan 0.000 0.456 109 K N 1.607 121.951 120.400 -0.093 0.000 2.209 109 K HA -0.088 4.181 4.320 -0.084 0.000 0.204 109 K C 0.268 176.826 176.600 -0.070 0.000 1.048 109 K CA 1.358 57.602 56.287 -0.072 0.000 0.940 109 K CB 0.166 32.639 32.500 -0.045 0.000 0.729 109 K HN 0.573 nan 8.250 nan 0.000 0.451 110 K N -0.442 119.916 120.400 -0.069 0.000 2.562 110 K HA 0.270 4.539 4.320 -0.084 0.000 0.267 110 K C -2.967 173.593 176.600 -0.065 0.000 0.938 110 K CA -1.869 54.380 56.287 -0.062 0.000 0.840 110 K CB 1.639 34.113 32.500 -0.043 0.000 1.390 110 K HN -0.308 nan 8.250 nan 0.000 0.428 111 P HA 0.009 nan 4.420 nan 0.000 0.269 111 P C -0.703 176.551 177.300 -0.077 0.000 1.209 111 P CA -0.541 62.510 63.100 -0.082 0.000 0.776 111 P CB 0.881 32.519 31.700 -0.103 0.000 0.876 112 V N 1.955 121.826 119.914 -0.071 0.000 2.617 112 V HA 0.602 4.671 4.120 -0.084 0.000 0.298 112 V C -0.102 175.884 176.094 -0.180 0.000 1.048 112 V CA -0.736 61.540 62.300 -0.040 0.000 0.964 112 V CB 1.267 33.130 31.823 0.067 0.000 1.004 112 V HN 0.749 nan 8.190 nan 0.000 0.466 113 A N 5.781 128.536 122.820 -0.107 0.000 2.301 113 A HA 0.708 4.977 4.320 -0.084 0.000 0.298 113 A C -0.446 177.158 177.584 0.034 0.000 1.185 113 A CA -0.441 51.491 52.037 -0.175 0.000 0.830 113 A CB 0.154 19.110 19.000 -0.073 0.000 1.112 113 A HN 0.639 nan 8.150 nan 0.000 0.508 114 F N 1.603 121.586 119.950 0.054 0.000 2.539 114 F HA 0.448 4.922 4.527 -0.087 0.000 0.340 114 F C 1.403 177.244 175.800 0.069 0.000 1.185 114 F CA 0.478 58.527 58.000 0.082 0.000 1.333 114 F CB 0.570 39.638 39.000 0.114 0.000 1.152 114 F HN 0.842 nan 8.300 nan 0.000 0.602 115 S N -0.308 115.574 115.700 0.303 0.000 2.680 115 S HA 0.262 4.682 4.470 -0.084 0.000 0.276 115 S C 0.061 174.621 174.600 -0.066 0.000 1.189 115 S CA -0.653 57.606 58.200 0.100 0.000 0.909 115 S CB 0.780 64.051 63.200 0.120 0.000 1.227 115 S HN 0.301 nan 8.310 nan 0.000 0.501 116 D N 0.045 120.259 120.400 -0.310 0.000 2.218 116 D HA 0.080 4.670 4.640 -0.084 0.000 0.204 116 D C 0.791 176.684 176.300 -0.679 0.000 0.976 116 D CA 1.660 55.289 54.000 -0.618 0.000 0.853 116 D CB -0.270 39.967 40.800 -0.939 0.000 0.939 116 D HN 0.575 nan 8.370 nan 0.000 0.481 117 Y N -0.772 119.513 120.300 -0.026 0.000 2.481 117 Y HA 0.385 4.908 4.550 -0.046 0.000 0.247 117 Y C 0.458 176.344 175.900 -0.024 0.000 1.151 117 Y CA -0.307 57.763 58.100 -0.050 0.000 1.238 117 Y CB 0.697 39.136 38.460 -0.036 0.000 1.179 117 Y HN -0.192 nan 8.280 nan 0.000 0.524 118 I N 0.416 121.056 120.570 0.116 0.000 2.468 118 I HA 0.399 4.518 4.170 -0.084 0.000 0.284 118 I C -1.250 174.942 176.117 0.124 0.000 1.038 118 I CA -0.524 60.869 61.300 0.155 0.000 1.083 118 I CB 1.600 39.749 38.000 0.248 0.000 1.223 118 I HN 0.034 nan 8.210 nan 0.000 0.443 119 H N 6.781 125.776 119.070 -0.125 0.000 3.140 119 H HA 0.384 4.888 4.556 -0.085 0.000 0.336 119 H C -3.020 172.254 175.328 -0.091 0.000 1.142 119 H CA -0.798 55.047 56.048 -0.338 0.000 1.308 119 H CB 2.949 32.580 29.762 -0.219 0.000 1.970 119 H HN 0.200 nan 8.280 nan 0.000 0.521 120 P HA 0.196 nan 4.420 nan 0.000 0.279 120 P C -0.828 176.476 177.300 0.007 0.000 1.252 120 P CA -0.510 62.501 63.100 -0.149 0.000 0.811 120 P CB 1.558 33.081 31.700 -0.296 0.000 1.035 121 V N 1.545 121.384 119.914 -0.126 0.000 2.837 121 V HA 0.320 4.390 4.120 -0.084 0.000 0.310 121 V C -0.306 175.592 176.094 -0.326 0.000 1.059 121 V CA -0.477 61.502 62.300 -0.535 0.000 1.004 121 V CB 1.268 32.494 31.823 -0.996 0.000 1.045 121 V HN 0.663 nan 8.190 nan 0.000 0.465 122 C N 5.129 124.179 119.300 -0.417 0.000 2.398 122 C HA 0.558 4.968 4.460 -0.084 0.000 0.364 122 C C 0.031 174.949 174.990 -0.119 0.000 1.219 122 C CA -0.895 57.917 59.018 -0.343 0.000 2.312 122 C CB 0.227 27.515 27.740 -0.754 0.000 2.428 122 C HN 0.714 nan 8.230 nan 0.000 0.564 123 L N 3.853 125.111 121.223 0.058 0.000 2.295 123 L HA 0.411 4.701 4.340 -0.084 0.000 0.285 123 L C -2.080 174.996 176.870 0.343 0.000 1.035 123 L CA -1.484 53.468 54.840 0.187 0.000 0.806 123 L CB 0.960 43.100 42.059 0.135 0.000 1.214 123 L HN 0.410 nan 8.230 nan 0.000 0.426 124 P HA 0.115 nan 4.420 nan 0.000 0.272 124 P C -1.461 175.918 177.300 0.132 0.000 1.223 124 P CA -0.338 62.859 63.100 0.162 0.000 0.784 124 P CB 0.583 32.324 31.700 0.069 0.000 0.923 125 D N -0.892 119.466 120.400 -0.070 0.000 2.299 125 D HA 0.307 4.897 4.640 -0.084 0.000 0.243 125 D C 1.223 177.245 176.300 -0.463 0.000 0.982 125 D CA -1.019 52.953 54.000 -0.046 0.000 0.924 125 D CB 1.086 41.883 40.800 -0.005 0.000 1.238 125 D HN 0.154 nan 8.370 nan 0.000 0.484 126 R N 0.147 120.355 120.500 -0.487 0.000 2.178 126 R HA -0.253 4.037 4.340 -0.084 0.000 0.257 126 R C 1.391 177.388 176.300 -0.506 0.000 1.163 126 R CA 2.162 57.818 56.100 -0.740 0.000 0.981 126 R CB -0.109 30.147 30.300 -0.073 0.000 0.878 126 R HN 0.651 nan 8.270 nan 0.000 0.454 127 E N -0.551 119.461 120.200 -0.314 0.000 2.230 127 E HA -0.022 4.278 4.350 -0.084 0.000 0.192 127 E C 0.308 176.733 176.600 -0.293 0.000 0.987 127 E CA 0.531 56.785 56.400 -0.243 0.000 0.841 127 E CB -0.457 29.151 29.700 -0.153 0.000 0.783 127 E HN 0.119 nan 8.360 nan 0.000 0.481 128 T N 2.533 116.859 114.554 -0.380 0.000 2.817 128 T HA 0.278 4.578 4.350 -0.084 0.000 0.295 128 T C 1.115 175.581 174.700 -0.391 0.000 0.958 128 T CA 0.378 62.207 62.100 -0.452 0.000 1.157 128 T CB 0.364 68.774 68.868 -0.764 0.000 0.898 128 T HN 0.262 nan 8.240 nan 0.000 0.536 129 L N 1.221 122.376 121.223 -0.114 0.000 2.462 129 L HA -0.141 4.149 4.340 -0.084 0.000 0.463 129 L C 0.736 177.527 176.870 -0.132 0.000 0.716 129 L CA 0.366 55.207 54.840 0.003 0.000 2.997 129 L CB -1.002 41.037 42.059 -0.034 0.000 0.811 129 L HN 0.538 nan 8.230 nan 0.000 0.710 130 L N 2.895 123.972 121.223 -0.243 0.000 2.400 130 L HA 0.110 4.400 4.340 -0.084 0.000 0.262 130 L C 0.276 176.905 176.870 -0.402 0.000 1.309 130 L CA 0.987 55.618 54.840 -0.349 0.000 1.186 130 L CB -0.097 41.744 42.059 -0.364 0.000 1.375 130 L HN 0.276 nan 8.230 nan 0.000 0.433 131 Q N 1.344 120.822 119.800 -0.538 0.000 2.375 131 Q HA 0.515 4.805 4.340 -0.084 0.000 0.271 131 Q C -0.264 175.481 176.000 -0.425 0.000 1.074 131 Q CA -0.778 54.634 55.803 -0.651 0.000 0.808 131 Q CB 2.791 30.793 28.738 -1.226 0.000 1.327 131 Q HN 0.597 nan 8.270 nan 0.000 0.441 132 A N 0.900 123.555 122.820 -0.276 0.000 2.546 132 A HA 0.429 4.699 4.320 -0.084 0.000 0.243 132 A C 1.147 178.694 177.584 -0.062 0.000 1.063 132 A CA 1.300 53.247 52.037 -0.150 0.000 0.757 132 A CB -0.509 18.422 19.000 -0.115 0.000 0.991 132 A HN 1.037 nan 8.150 nan 0.000 0.503 133 G N 0.943 109.746 108.800 0.005 0.000 2.399 133 G HA2 -0.218 3.692 3.960 -0.084 0.000 0.216 133 G HA3 -0.218 3.692 3.960 -0.084 0.000 0.216 133 G C 0.112 175.132 174.900 0.200 0.000 1.096 133 G CA 0.150 45.315 45.100 0.107 0.000 0.650 133 G HN 0.815 nan 8.290 nan 0.000 0.512 134 Y N 2.816 123.079 120.300 -0.062 0.000 2.632 134 Y HA 0.472 4.972 4.550 -0.084 0.000 0.329 134 Y C 1.281 177.159 175.900 -0.036 0.000 1.174 134 Y CA -0.311 57.754 58.100 -0.059 0.000 1.469 134 Y CB 0.404 38.813 38.460 -0.084 0.000 1.242 134 Y HN 0.197 nan 8.280 nan 0.000 0.540 135 K N 1.919 122.357 120.400 0.065 0.000 2.218 135 K HA 0.570 4.840 4.320 -0.084 0.000 0.276 135 K C 0.467 177.056 176.600 -0.017 0.000 1.022 135 K CA -0.281 56.024 56.287 0.030 0.000 0.946 135 K CB 1.000 33.501 32.500 0.001 0.000 1.000 135 K HN 0.892 nan 8.250 nan 0.000 0.468 136 G N 1.144 109.879 108.800 -0.108 0.000 2.816 136 G HA2 0.536 4.446 3.960 -0.084 0.000 0.288 136 G HA3 0.536 4.446 3.960 -0.084 0.000 0.288 136 G C -1.441 173.136 174.900 -0.540 0.000 1.334 136 G CA -0.630 44.099 45.100 -0.619 0.000 0.978 136 G HN 0.530 nan 8.290 nan 0.000 0.493 137 R N -0.608 119.547 120.500 -0.575 0.000 2.561 137 R HA 0.632 4.922 4.340 -0.084 0.000 0.297 137 R C -1.557 174.613 176.300 -0.217 0.000 0.969 137 R CA -0.435 55.525 56.100 -0.234 0.000 0.879 137 R CB 2.124 32.413 30.300 -0.018 0.000 1.178 137 R HN 0.347 nan 8.270 nan 0.000 0.445 138 V N 2.927 122.817 119.914 -0.040 0.000 2.555 138 V HA 0.570 4.639 4.120 -0.084 0.000 0.302 138 V C -0.247 175.867 176.094 0.033 0.000 1.038 138 V CA -0.682 61.670 62.300 0.087 0.000 0.887 138 V CB 1.889 33.856 31.823 0.240 0.000 0.991 138 V HN 1.002 nan 8.190 nan 0.000 0.434 139 T N 0.268 114.833 114.554 0.019 0.000 2.906 139 T HA 0.966 5.266 4.350 -0.084 0.000 0.295 139 T C -0.197 174.420 174.700 -0.137 0.000 1.061 139 T CA -0.332 61.709 62.100 -0.099 0.000 1.000 139 T CB 2.159 70.925 68.868 -0.170 0.000 1.103 139 T HN 1.483 nan 8.240 nan 0.000 0.486 140 G N -0.328 108.301 108.800 -0.286 0.000 2.328 140 G HA2 0.405 4.315 3.960 -0.084 0.000 0.295 140 G HA3 0.405 4.315 3.960 -0.084 0.000 0.295 140 G C -1.349 173.370 174.900 -0.300 0.000 1.413 140 G CA -0.856 44.100 45.100 -0.240 0.000 0.817 140 G HN 0.672 nan 8.290 nan 0.000 0.546 141 W N 1.223 122.548 121.300 0.041 0.000 3.067 141 W HA 0.399 5.010 4.660 -0.081 0.000 0.417 141 W C 1.003 177.546 176.519 0.041 0.000 1.029 141 W CA -0.150 57.210 57.345 0.025 0.000 1.992 141 W CB 0.883 30.355 29.460 0.020 0.000 1.122 141 W HN 0.802 nan 8.180 nan 0.000 0.681 142 G N 1.247 110.167 108.800 0.200 0.000 2.588 142 G HA2 0.024 3.934 3.960 -0.084 0.000 0.278 142 G HA3 0.024 3.934 3.960 -0.084 0.000 0.278 142 G C 0.190 175.161 174.900 0.119 0.000 1.307 142 G CA -0.525 44.669 45.100 0.158 0.000 1.016 142 G HN -0.109 nan 8.290 nan 0.000 0.503 143 N N -0.516 118.244 118.700 0.100 0.000 2.356 143 N HA -0.025 4.665 4.740 -0.084 0.000 0.252 143 N C 1.252 176.803 175.510 0.068 0.000 1.241 143 N CA 0.054 53.151 53.050 0.078 0.000 0.861 143 N CB 0.934 39.462 38.487 0.069 0.000 1.075 143 N HN 0.328 nan 8.380 nan 0.000 0.461 144 L N 0.687 121.946 121.223 0.059 0.000 2.558 144 L HA 0.156 4.446 4.340 -0.084 0.000 0.225 144 L C 0.706 177.602 176.870 0.043 0.000 1.128 144 L CA 0.536 55.406 54.840 0.049 0.000 0.868 144 L CB -0.017 42.068 42.059 0.044 0.000 1.006 144 L HN 0.418 nan 8.230 nan 0.000 0.454 145 K N 0.101 120.528 120.400 0.044 0.000 2.542 145 K HA 0.207 4.476 4.320 -0.084 0.000 0.259 145 K C -0.428 176.195 176.600 0.040 0.000 0.932 145 K CA -0.608 55.702 56.287 0.038 0.000 0.820 145 K CB 2.359 34.879 32.500 0.033 0.000 1.345 145 K HN -0.130 nan 8.250 nan 0.000 0.432 151 Q N 1.205 121.038 119.800 0.054 0.000 2.310 151 Q HA 0.422 4.712 4.340 -0.084 0.000 0.270 151 Q C -2.500 173.543 176.000 0.073 0.000 1.025 151 Q CA -1.852 53.994 55.803 0.070 0.000 0.772 151 Q CB 2.959 31.735 28.738 0.063 0.000 1.253 151 Q HN 0.158 nan 8.270 nan 0.000 0.450 152 P HA -0.021 nan 4.420 nan 0.000 0.272 152 P C 0.159 177.513 177.300 0.091 0.000 1.240 152 P CA -0.056 63.096 63.100 0.086 0.000 0.791 152 P CB 1.043 32.802 31.700 0.098 0.000 0.978 153 S N -0.304 115.434 115.700 0.063 0.000 2.483 153 S HA 0.130 4.550 4.470 -0.084 0.000 0.221 153 S C 0.522 175.155 174.600 0.055 0.000 1.030 153 S CA 0.172 58.402 58.200 0.050 0.000 0.925 153 S CB 0.001 63.219 63.200 0.030 0.000 0.795 153 S HN 0.256 nan 8.310 nan 0.000 0.511 154 V N 1.495 121.434 119.914 0.041 0.000 3.078 154 V HA 0.506 4.576 4.120 -0.084 0.000 0.311 154 V C -0.864 175.186 176.094 -0.073 0.000 1.138 154 V CA -1.230 61.031 62.300 -0.065 0.000 1.007 154 V CB 1.922 33.632 31.823 -0.188 0.000 1.045 154 V HN 0.490 nan 8.190 nan 0.000 0.432 155 L N 4.789 125.871 121.223 -0.235 0.000 2.667 155 L HA 0.083 4.373 4.340 -0.084 0.000 0.278 155 L C 0.192 176.825 176.870 -0.396 0.000 1.217 155 L CA 1.162 55.576 54.840 -0.711 0.000 0.935 155 L CB 0.045 41.660 42.059 -0.740 0.000 1.193 155 L HN 0.641 nan 8.230 nan 0.000 0.493 156 Q N 3.997 123.586 119.800 -0.351 0.000 2.195 156 Q HA 0.743 5.033 4.340 -0.084 0.000 0.250 156 Q C -0.932 174.976 176.000 -0.153 0.000 0.988 156 Q CA -0.754 54.947 55.803 -0.170 0.000 0.911 156 Q CB 2.213 30.895 28.738 -0.093 0.000 1.258 156 Q HN 0.555 nan 8.270 nan 0.000 0.475 157 V N -0.183 119.684 119.914 -0.079 0.000 3.114 157 V HA 0.693 4.763 4.120 -0.084 0.000 0.308 157 V C -0.985 175.108 176.094 -0.001 0.000 1.168 157 V CA -0.845 61.422 62.300 -0.054 0.000 1.015 157 V CB 2.455 34.238 31.823 -0.066 0.000 1.050 157 V HN 0.517 nan 8.190 nan 0.000 0.433 158 V N 1.933 121.862 119.914 0.025 0.000 2.969 158 V HA 0.604 4.673 4.120 -0.084 0.000 0.304 158 V C -1.600 174.536 176.094 0.070 0.000 1.192 158 V CA -0.510 61.831 62.300 0.068 0.000 0.962 158 V CB 2.656 34.540 31.823 0.101 0.000 1.045 158 V HN 0.962 nan 8.190 nan 0.000 0.428 159 N N 5.524 124.280 118.700 0.094 0.000 2.438 159 N HA 0.763 5.453 4.740 -0.084 0.000 0.282 159 N C -1.138 174.436 175.510 0.106 0.000 1.037 159 N CA -0.138 52.957 53.050 0.074 0.000 0.942 159 N CB 1.797 40.335 38.487 0.085 0.000 1.136 159 N HN 0.610 nan 8.380 nan 0.000 0.481 160 L N 2.172 123.409 121.223 0.022 0.000 2.434 160 L HA 0.533 4.822 4.340 -0.084 0.000 0.260 160 L C -2.508 174.304 176.870 -0.097 0.000 0.983 160 L CA -1.932 52.841 54.840 -0.111 0.000 0.820 160 L CB 3.105 45.177 42.059 0.022 0.000 1.361 160 L HN 0.260 nan 8.230 nan 0.000 0.410 161 P HA 0.264 nan 4.420 nan 0.000 0.280 161 P C -0.547 176.715 177.300 -0.062 0.000 1.244 161 P CA -0.172 62.839 63.100 -0.149 0.000 0.784 161 P CB 0.701 32.257 31.700 -0.240 0.000 0.913 162 I N 2.559 123.123 120.570 -0.011 0.000 2.618 162 I HA 0.071 4.191 4.170 -0.084 0.000 0.284 162 I C 0.581 176.622 176.117 -0.127 0.000 1.146 162 I CA -0.102 61.146 61.300 -0.087 0.000 1.425 162 I CB 0.488 38.390 38.000 -0.163 0.000 1.383 162 I HN 0.026 nan 8.210 nan 0.000 0.562 163 V N 5.595 125.401 119.914 -0.180 0.000 2.713 163 V HA 0.159 4.229 4.120 -0.084 0.000 0.307 163 V C -0.124 175.848 176.094 -0.204 0.000 1.052 163 V CA -0.898 61.262 62.300 -0.234 0.000 0.967 163 V CB 1.783 33.337 31.823 -0.449 0.000 1.019 163 V HN 0.651 nan 8.190 nan 0.000 0.459 164 E N 2.149 122.249 120.200 -0.166 0.000 2.415 164 E HA 0.076 4.376 4.350 -0.084 0.000 0.263 164 E C 1.034 177.569 176.600 -0.109 0.000 0.995 164 E CA 0.119 56.449 56.400 -0.117 0.000 0.915 164 E CB 0.095 29.742 29.700 -0.087 0.000 0.951 164 E HN 0.516 nan 8.360 nan 0.000 0.449 165 R N 4.405 124.866 120.500 -0.064 0.000 2.159 165 R HA -0.220 4.070 4.340 -0.084 0.000 0.249 165 R C -0.858 175.438 176.300 -0.006 0.000 1.136 165 R CA 2.217 58.307 56.100 -0.018 0.000 0.951 165 R CB -0.986 29.322 30.300 0.012 0.000 0.876 165 R HN 0.497 nan 8.270 nan 0.000 0.440 166 P HA -0.087 nan 4.420 nan 0.000 0.215 166 P C 1.465 178.766 177.300 0.001 0.000 1.157 166 P CA 1.226 64.330 63.100 0.006 0.000 0.863 166 P CB -0.133 31.569 31.700 0.003 0.000 0.787 167 V N 0.102 119.990 119.914 -0.043 0.000 2.324 167 V HA -0.314 3.756 4.120 -0.084 0.000 0.250 167 V C 2.700 178.740 176.094 -0.090 0.000 1.060 167 V CA 2.150 64.410 62.300 -0.067 0.000 1.042 167 V CB -1.963 29.767 31.823 -0.155 0.000 0.650 167 V HN 0.170 nan 8.190 nan 0.000 0.450 168 c N 0.013 118.530 118.600 -0.138 0.000 2.436 168 c HA -0.163 4.356 4.570 -0.084 0.000 0.277 168 c C 2.777 177.002 174.090 0.225 0.000 1.241 168 c CA 1.095 57.409 56.329 -0.024 0.000 1.721 168 c CB -1.036 41.443 42.510 -0.051 0.000 2.043 168 c HN 0.546 nan 8.230 nan 0.000 0.472 169 K N 0.822 121.319 120.400 0.162 0.000 2.063 169 K HA -0.174 4.096 4.320 -0.084 0.000 0.208 169 K C 1.406 178.090 176.600 0.141 0.000 1.048 169 K CA 1.807 58.188 56.287 0.156 0.000 0.928 169 K CB -0.309 32.252 32.500 0.101 0.000 0.713 169 K HN 0.413 nan 8.250 nan 0.000 0.442 170 D N -0.136 120.339 120.400 0.124 0.000 2.350 170 D HA -0.071 4.519 4.640 -0.084 0.000 0.216 170 D C 1.668 178.061 176.300 0.155 0.000 0.968 170 D CA 0.951 55.020 54.000 0.115 0.000 0.894 170 D CB 0.072 40.927 40.800 0.092 0.000 0.909 170 D HN 0.223 nan 8.370 nan 0.000 0.520 171 S N -2.126 113.710 115.700 0.226 0.000 2.503 171 S HA 0.079 4.499 4.470 -0.084 0.000 0.217 171 S C 1.032 175.766 174.600 0.222 0.000 0.999 171 S CA -0.053 58.312 58.200 0.275 0.000 0.914 171 S CB 0.672 64.159 63.200 0.479 0.000 0.782 171 S HN 0.092 nan 8.310 nan 0.000 0.520 172 T N -0.080 114.594 114.554 0.200 0.000 2.804 172 T HA 0.531 4.830 4.350 -0.084 0.000 0.290 172 T C -0.244 174.508 174.700 0.087 0.000 1.099 172 T CA -0.787 61.402 62.100 0.148 0.000 1.011 172 T CB 1.677 70.657 68.868 0.187 0.000 1.291 172 T HN 0.085 nan 8.240 nan 0.000 0.523 173 R N 0.304 120.833 120.500 0.049 0.000 2.334 173 R HA 0.424 4.713 4.340 -0.084 0.000 0.212 173 R C 0.293 176.579 176.300 -0.025 0.000 0.897 173 R CA -0.042 56.066 56.100 0.012 0.000 1.056 173 R CB 0.139 30.439 30.300 -0.000 0.000 1.046 173 R HN 0.503 nan 8.270 nan 0.000 0.513 174 I N 1.722 122.268 120.570 -0.039 0.000 2.529 174 I HA 0.036 4.156 4.170 -0.084 0.000 0.284 174 I C 0.684 176.755 176.117 -0.076 0.000 1.082 174 I CA -0.230 60.996 61.300 -0.124 0.000 1.406 174 I CB 0.712 38.549 38.000 -0.271 0.000 1.405 174 I HN -0.039 nan 8.210 nan 0.000 0.548 175 R N 7.117 127.558 120.500 -0.099 0.000 2.357 175 R HA 0.170 4.460 4.340 -0.084 0.000 0.330 175 R C -0.561 175.724 176.300 -0.026 0.000 1.102 175 R CA -0.409 55.658 56.100 -0.055 0.000 0.974 175 R CB 0.039 30.296 30.300 -0.072 0.000 1.002 175 R HN 0.460 nan 8.270 nan 0.000 0.463 176 I N 4.827 125.419 120.570 0.038 0.000 2.416 176 I HA 0.050 4.169 4.170 -0.084 0.000 0.288 176 I C 1.196 177.375 176.117 0.104 0.000 1.051 176 I CA 0.072 61.441 61.300 0.115 0.000 1.375 176 I CB 0.765 38.880 38.000 0.192 0.000 1.407 176 I HN 0.632 nan 8.210 nan 0.000 0.516 177 T N 0.958 115.583 114.554 0.118 0.000 2.910 177 T HA 0.295 4.595 4.350 -0.084 0.000 0.279 177 T C 0.742 175.514 174.700 0.121 0.000 0.989 177 T CA -0.621 61.531 62.100 0.086 0.000 0.968 177 T CB 1.760 70.658 68.868 0.051 0.000 1.135 177 T HN 0.455 nan 8.240 nan 0.000 0.562 178 D N 0.361 120.813 120.400 0.086 0.000 2.312 178 D HA -0.024 4.566 4.640 -0.084 0.000 0.211 178 D C 1.078 177.446 176.300 0.114 0.000 0.964 178 D CA 0.659 54.713 54.000 0.090 0.000 0.877 178 D CB -0.147 40.669 40.800 0.027 0.000 0.924 178 D HN 0.495 nan 8.370 nan 0.000 0.515 179 N N 0.143 118.906 118.700 0.105 0.000 2.362 179 N HA 0.062 4.752 4.740 -0.084 0.000 0.211 179 N C 0.241 175.903 175.510 0.253 0.000 1.170 179 N CA 0.261 53.395 53.050 0.139 0.000 0.828 179 N CB 0.482 39.003 38.487 0.056 0.000 1.034 179 N HN 0.286 nan 8.380 nan 0.000 0.475 180 M N 0.087 119.860 119.600 0.288 0.000 2.658 180 M HA 0.525 4.955 4.480 -0.084 0.000 0.295 180 M C -1.268 175.208 176.300 0.292 0.000 1.248 180 M CA -1.070 54.381 55.300 0.252 0.000 0.843 180 M CB 2.528 35.313 32.600 0.308 0.000 1.749 180 M HN -0.024 nan 8.290 nan 0.000 0.464 181 F N -0.190 119.803 119.950 0.072 0.000 2.654 181 F HA 0.814 5.291 4.527 -0.084 0.000 0.308 181 F C -1.181 174.465 175.800 -0.256 0.000 1.108 181 F CA -1.590 56.349 58.000 -0.100 0.000 0.957 181 F CB 0.570 39.441 39.000 -0.215 0.000 1.309 181 F HN 0.864 nan 8.300 nan 0.000 0.446 182 c N 2.041 120.495 118.600 -0.243 0.000 2.595 182 c HA 1.045 5.565 4.570 -0.084 0.000 0.338 182 c C -0.456 173.488 174.090 -0.243 0.000 1.219 182 c CA -0.003 55.941 56.329 -0.642 0.000 1.811 182 c CB 0.854 42.555 42.510 -1.349 0.000 2.313 182 c HN 1.750 nan 8.230 nan 0.000 0.499 183 A N 1.063 123.803 122.820 -0.132 0.000 2.517 183 A HA 0.686 4.956 4.320 -0.084 0.000 0.297 183 A C -1.617 176.029 177.584 0.103 0.000 1.050 183 A CA -0.383 51.642 52.037 -0.021 0.000 0.694 183 A CB 0.566 19.534 19.000 -0.055 0.000 1.277 183 A HN 0.873 nan 8.150 nan 0.000 0.400 184 Y N 2.038 122.453 120.300 0.193 0.000 2.359 184 Y HA 0.219 4.718 4.550 -0.085 0.000 0.330 184 Y C 1.612 177.618 175.900 0.177 0.000 1.143 184 Y CA -0.211 57.979 58.100 0.150 0.000 1.318 184 Y CB 1.017 39.528 38.460 0.085 0.000 1.234 184 Y HN 0.660 nan 8.280 nan 0.000 0.522 185 K N 1.766 122.370 120.400 0.340 0.000 2.365 185 K HA -0.078 4.192 4.320 -0.084 0.000 0.199 185 K C 0.190 176.888 176.600 0.163 0.000 1.045 185 K CA 0.422 56.862 56.287 0.256 0.000 0.962 185 K CB -0.253 32.368 32.500 0.202 0.000 0.759 185 K HN 0.683 nan 8.250 nan 0.000 0.469 186 K N 0.439 120.691 120.400 -0.248 0.000 7.205 186 K HA -0.253 4.017 4.320 -0.084 0.000 0.574 186 K C -0.117 176.305 176.600 -0.297 0.000 2.585 186 K CA 1.151 57.142 56.287 -0.494 0.000 2.030 186 K CB 0.057 31.814 32.500 -1.238 0.000 2.103 186 K HN 0.231 nan 8.250 nan 0.000 0.243 187 R N 0.289 120.700 120.500 -0.148 0.000 3.045 187 R HA 0.840 5.130 4.340 -0.084 0.000 0.245 187 R C -0.338 176.069 176.300 0.179 0.000 1.333 187 R CA -0.991 55.150 56.100 0.068 0.000 1.036 187 R CB 1.910 32.227 30.300 0.028 0.000 1.340 187 R HN 0.852 nan 8.270 nan 0.000 0.488 188 G N 0.691 109.591 108.800 0.167 0.000 2.435 188 G HA2 0.270 4.180 3.960 -0.084 0.000 0.603 188 G HA3 0.270 4.180 3.960 -0.084 0.000 0.603 188 G C -1.989 173.008 174.900 0.162 0.000 1.496 188 G CA -0.540 44.659 45.100 0.166 0.000 0.896 188 G HN 0.660 nan 8.290 nan 0.000 0.657 189 D N -0.466 120.011 120.400 0.129 0.000 2.783 189 D HA 0.715 5.304 4.640 -0.084 0.000 0.253 189 D C 0.461 176.829 176.300 0.112 0.000 1.206 189 D CA 0.731 54.806 54.000 0.125 0.000 0.740 189 D CB 1.247 42.100 40.800 0.088 0.000 1.313 189 D HN 1.345 nan 8.370 nan 0.000 0.427 190 A N 0.348 123.240 122.820 0.120 0.000 2.325 190 A HA 0.645 4.915 4.320 -0.084 0.000 0.260 190 A C 0.290 177.922 177.584 0.079 0.000 1.133 190 A CA 0.291 52.391 52.037 0.106 0.000 0.801 190 A CB 0.241 19.299 19.000 0.096 0.000 1.092 190 A HN 0.936 nan 8.150 nan 0.000 0.504 191 c N -1.937 116.713 118.600 0.084 0.000 3.211 191 c HA 0.379 4.899 4.570 -0.084 0.000 0.350 191 c C -0.700 173.447 174.090 0.094 0.000 1.413 191 c CA -0.708 55.669 56.329 0.079 0.000 1.203 191 c CB 0.391 42.944 42.510 0.071 0.000 1.506 191 c HN 0.956 nan 8.230 nan 0.000 0.448 192 E N 0.356 120.610 120.200 0.089 0.000 2.820 192 E HA 0.286 4.586 4.350 -0.084 0.000 0.251 192 E C 1.112 177.780 176.600 0.113 0.000 0.944 192 E CA 2.084 58.542 56.400 0.097 0.000 0.955 192 E CB 0.203 29.950 29.700 0.079 0.000 0.904 192 E HN 1.515 nan 8.360 nan 0.000 0.513 193 G N 4.767 113.645 108.800 0.130 0.000 2.254 193 G HA2 -0.248 3.661 3.960 -0.084 0.000 0.225 193 G HA3 -0.248 3.661 3.960 -0.084 0.000 0.225 193 G C 0.738 175.744 174.900 0.177 0.000 1.003 193 G CA 0.258 45.448 45.100 0.151 0.000 0.622 193 G HN 0.562 nan 8.290 nan 0.000 0.507 194 D N 0.943 121.439 120.400 0.160 0.000 2.277 194 D HA 0.164 4.754 4.640 -0.084 0.000 0.208 194 D C 1.611 178.012 176.300 0.169 0.000 0.962 194 D CA 0.955 55.050 54.000 0.159 0.000 0.865 194 D CB -0.046 40.832 40.800 0.130 0.000 0.939 194 D HN 0.385 nan 8.370 nan 0.000 0.510 195 S N -0.921 114.887 115.700 0.179 0.000 2.542 195 S HA 0.164 4.584 4.470 -0.084 0.000 0.287 195 S C 1.544 176.237 174.600 0.154 0.000 1.315 195 S CA 1.170 59.496 58.200 0.211 0.000 1.037 195 S CB 0.378 63.773 63.200 0.324 0.000 0.822 195 S HN 0.513 nan 8.310 nan 0.000 0.513 196 G N 2.081 110.961 108.800 0.133 0.000 2.189 196 G HA2 -0.213 3.697 3.960 -0.084 0.000 0.267 196 G HA3 -0.213 3.697 3.960 -0.084 0.000 0.267 196 G C 0.482 175.478 174.900 0.161 0.000 0.975 196 G CA 0.449 45.608 45.100 0.098 0.000 0.644 196 G HN 1.171 nan 8.290 nan 0.000 0.537 197 G N 0.038 108.951 108.800 0.188 0.000 2.588 197 G HA2 0.661 4.571 3.960 -0.084 0.000 0.281 197 G HA3 0.661 4.571 3.960 -0.084 0.000 0.281 197 G C -2.335 172.713 174.900 0.247 0.000 1.236 197 G CA -0.584 44.640 45.100 0.208 0.000 0.969 197 G HN 0.272 nan 8.290 nan 0.000 0.504 198 P HA 0.315 nan 4.420 nan 0.000 0.286 198 P C -1.360 176.119 177.300 0.298 0.000 1.261 198 P CA -0.528 62.728 63.100 0.260 0.000 0.821 198 P CB 1.363 33.199 31.700 0.228 0.000 1.013 199 F N 4.398 124.437 119.950 0.148 0.000 2.382 199 F HA 0.445 4.922 4.527 -0.083 0.000 0.361 199 F C -0.762 175.098 175.800 0.099 0.000 1.109 199 F CA -0.868 57.172 58.000 0.067 0.000 1.031 199 F CB 0.693 39.605 39.000 -0.147 0.000 1.234 199 F HN 0.157 nan 8.300 nan 0.000 0.445 200 V N 4.444 124.262 119.914 -0.160 0.000 2.919 200 V HA 0.735 4.804 4.120 -0.084 0.000 0.316 200 V C -0.710 175.376 176.094 -0.014 0.000 1.077 200 V CA -0.927 61.389 62.300 0.027 0.000 0.977 200 V CB 2.099 33.996 31.823 0.123 0.000 1.039 200 V HN 0.826 nan 8.190 nan 0.000 0.441 201 M N 2.148 121.825 119.600 0.128 0.000 2.619 201 M HA 0.563 4.993 4.480 -0.084 0.000 0.297 201 M C -0.920 175.288 176.300 -0.152 0.000 1.229 201 M CA -0.652 54.645 55.300 -0.005 0.000 0.860 201 M CB 2.849 35.435 32.600 -0.023 0.000 1.741 201 M HN 0.782 nan 8.290 nan 0.000 0.462 202 K N 0.774 120.851 120.400 -0.539 0.000 2.235 202 K HA 0.405 4.675 4.320 -0.084 0.000 0.266 202 K C 0.062 176.440 176.600 -0.371 0.000 0.980 202 K CA -0.167 55.612 56.287 -0.846 0.000 0.849 202 K CB 1.821 33.510 32.500 -1.350 0.000 1.098 202 K HN 0.743 nan 8.250 nan 0.000 0.445 203 S N 3.395 118.991 115.700 -0.173 0.000 2.110 203 S HA -0.151 4.269 4.470 -0.084 0.000 0.152 203 S C 0.861 175.377 174.600 -0.139 0.000 1.404 203 S CA 1.225 59.364 58.200 -0.101 0.000 2.390 203 S CB -0.417 62.799 63.200 0.027 0.000 0.276 203 S HN 1.021 nan 8.310 nan 0.000 0.349 204 N N 0.625 119.320 118.700 -0.008 0.000 2.048 204 N HA -0.386 4.304 4.740 -0.084 0.000 0.229 204 N C 0.089 175.599 175.510 -0.000 0.000 1.384 204 N CA 1.297 54.354 53.050 0.012 0.000 0.812 204 N CB -1.396 37.120 38.487 0.049 0.000 1.303 204 N HN 0.673 nan 8.380 nan 0.000 0.639 205 N N -1.511 117.166 118.700 -0.038 0.000 2.878 205 N HA -0.162 4.527 4.740 -0.084 0.000 0.247 205 N C -0.915 174.540 175.510 -0.093 0.000 1.021 205 N CA 1.280 54.282 53.050 -0.081 0.000 0.873 205 N CB -0.597 37.867 38.487 -0.038 0.000 1.128 205 N HN 0.521 nan 8.380 nan 0.000 0.571 206 R N -0.830 119.638 120.500 -0.054 0.000 2.500 206 R HA 0.340 4.630 4.340 -0.084 0.000 0.277 206 R C -0.433 175.744 176.300 -0.205 0.000 1.026 206 R CA -0.438 55.605 56.100 -0.095 0.000 1.058 206 R CB 0.589 30.789 30.300 -0.167 0.000 1.078 206 R HN 0.109 nan 8.270 nan 0.000 0.509 207 W N 1.669 122.846 121.300 -0.206 0.000 2.316 207 W HA 0.238 4.851 4.660 -0.077 0.000 0.311 207 W C -0.473 175.735 176.519 -0.520 0.000 1.217 207 W CA 0.092 57.291 57.345 -0.244 0.000 1.199 207 W CB 0.559 29.863 29.460 -0.261 0.000 1.202 207 W HN 0.398 nan 8.180 nan 0.000 0.528 208 Y N 1.554 121.841 120.300 -0.021 0.000 2.364 208 Y HA 0.193 4.694 4.550 -0.082 0.000 0.340 208 Y C 0.236 176.102 175.900 -0.057 0.000 0.975 208 Y CA -1.273 56.785 58.100 -0.071 0.000 1.089 208 Y CB 1.747 40.175 38.460 -0.053 0.000 1.192 208 Y HN 0.301 nan 8.280 nan 0.000 0.454 209 Q N 3.597 123.424 119.800 0.046 0.000 2.307 209 Q HA 0.134 4.423 4.340 -0.084 0.000 0.261 209 Q C 0.204 176.339 176.000 0.225 0.000 1.051 209 Q CA -0.180 55.678 55.803 0.092 0.000 0.911 209 Q CB 0.570 29.333 28.738 0.041 0.000 1.227 209 Q HN 0.752 nan 8.270 nan 0.000 0.418 210 M N 2.085 121.869 119.600 0.307 0.000 2.447 210 M HA 0.244 4.674 4.480 -0.084 0.000 0.266 210 M C 0.826 177.374 176.300 0.414 0.000 1.120 210 M CA 0.683 56.173 55.300 0.317 0.000 1.166 210 M CB -0.271 32.494 32.600 0.274 0.000 1.349 210 M HN 0.582 nan 8.290 nan 0.000 0.463 211 G N 0.123 109.216 108.800 0.488 0.000 2.730 211 G HA2 0.739 4.648 3.960 -0.084 0.000 0.289 211 G HA3 0.739 4.648 3.960 -0.084 0.000 0.289 211 G C -1.371 173.731 174.900 0.336 0.000 1.341 211 G CA -0.571 44.736 45.100 0.345 0.000 0.932 211 G HN 0.142 nan 8.290 nan 0.000 0.481 212 I N 0.324 121.067 120.570 0.288 0.000 2.498 212 I HA 0.247 4.367 4.170 -0.084 0.000 0.290 212 I C -0.081 176.208 176.117 0.287 0.000 1.032 212 I CA -0.972 60.499 61.300 0.284 0.000 1.073 212 I CB 2.437 40.563 38.000 0.211 0.000 1.251 212 I HN 0.134 nan 8.210 nan 0.000 0.426 213 V N 5.162 125.249 119.914 0.288 0.000 2.452 213 V HA -0.030 4.039 4.120 -0.084 0.000 0.286 213 V C 0.848 176.986 176.094 0.073 0.000 0.995 213 V CA 0.704 63.038 62.300 0.056 0.000 1.116 213 V CB 0.475 32.379 31.823 0.135 0.000 0.954 213 V HN 0.980 nan 8.190 nan 0.000 0.473 214 S N 5.409 121.056 115.700 -0.089 0.000 2.998 214 S HA 0.356 4.775 4.470 -0.084 0.000 0.208 214 S C 0.062 174.784 174.600 0.204 0.000 0.876 214 S CA 0.013 58.315 58.200 0.171 0.000 0.836 214 S CB 0.519 63.832 63.200 0.188 0.000 0.817 214 S HN 0.870 nan 8.310 nan 0.000 0.631 215 W N -0.194 121.048 121.300 -0.097 0.000 2.988 215 W HA 0.669 5.278 4.660 -0.084 0.000 0.355 215 W C -0.479 176.040 176.519 -0.001 0.000 1.233 215 W CA -0.651 56.639 57.345 -0.092 0.000 1.176 215 W CB 0.403 29.784 29.460 -0.131 0.000 1.477 215 W HN 0.540 nan 8.180 nan 0.000 0.582 216 G N 0.216 109.188 108.800 0.287 0.000 2.600 216 G HA2 0.537 4.446 3.960 -0.084 0.000 0.293 216 G HA3 0.537 4.446 3.960 -0.084 0.000 0.293 216 G C -2.007 173.054 174.900 0.268 0.000 1.408 216 G CA -0.825 44.376 45.100 0.169 0.000 0.782 216 G HN 0.496 nan 8.290 nan 0.000 0.482 220 c N 1.184 119.807 118.600 0.039 0.000 2.887 220 c HA 0.741 5.261 4.570 -0.084 0.000 0.240 220 c C 0.049 174.156 174.090 0.029 0.000 1.872 220 c CA -0.606 55.746 56.329 0.039 0.000 1.626 220 c CB -1.438 41.100 42.510 0.046 0.000 3.115 220 c HN 0.520 nan 8.230 nan 0.000 0.488 221 R N 0.558 121.046 120.500 -0.020 0.000 2.725 221 R HA 0.179 4.468 4.340 -0.084 0.000 0.254 221 R C -1.920 174.342 176.300 -0.063 0.000 1.076 221 R CA -0.416 55.668 56.100 -0.026 0.000 0.940 221 R CB 0.763 31.055 30.300 -0.014 0.000 1.260 221 R HN 0.298 nan 8.270 nan 0.000 0.466 222 D N 0.387 120.758 120.400 -0.048 0.000 2.382 222 D HA 0.213 4.803 4.640 -0.084 0.000 0.245 222 D C 1.176 177.416 176.300 -0.100 0.000 1.120 222 D CA 1.386 55.346 54.000 -0.068 0.000 0.890 222 D CB 1.014 41.798 40.800 -0.028 0.000 1.201 222 D HN 0.748 nan 8.370 nan 0.000 0.433 223 G N 1.504 110.203 108.800 -0.167 0.000 2.166 223 G HA2 -0.253 3.657 3.960 -0.084 0.000 0.260 223 G HA3 -0.253 3.657 3.960 -0.084 0.000 0.260 223 G C 0.198 174.901 174.900 -0.328 0.000 0.986 223 G CA 0.443 45.434 45.100 -0.182 0.000 0.683 223 G HN 0.393 nan 8.290 nan 0.000 0.527 224 K N -0.814 119.319 120.400 -0.446 0.000 2.281 224 K HA 0.770 5.040 4.320 -0.084 0.000 0.242 224 K C -0.625 175.566 176.600 -0.680 0.000 0.971 224 K CA -0.743 55.340 56.287 -0.340 0.000 0.834 224 K CB 1.635 34.099 32.500 -0.061 0.000 1.181 224 K HN 0.201 nan 8.250 nan 0.000 0.435 225 Y N -1.378 118.931 120.300 0.015 0.000 2.633 225 Y HA 0.532 5.032 4.550 -0.084 0.000 0.339 225 Y C 0.850 176.606 175.900 -0.241 0.000 1.045 225 Y CA -1.222 56.797 58.100 -0.135 0.000 1.098 225 Y CB 1.690 39.972 38.460 -0.295 0.000 1.296 225 Y HN 0.676 nan 8.280 nan 0.000 0.494 226 G N 0.476 109.191 108.800 -0.142 0.000 2.377 226 G HA2 0.527 4.436 3.960 -0.084 0.000 0.299 226 G HA3 0.527 4.436 3.960 -0.084 0.000 0.299 226 G C -1.651 172.772 174.900 -0.794 0.000 1.150 226 G CA -0.274 44.611 45.100 -0.360 0.000 0.847 226 G HN 0.291 nan 8.290 nan 0.000 0.501 227 F N 0.445 119.826 119.950 -0.949 0.000 2.443 227 F HA 0.553 5.029 4.527 -0.084 0.000 0.335 227 F C -0.471 174.707 175.800 -1.035 0.000 1.104 227 F CA -0.514 56.877 58.000 -1.016 0.000 1.013 227 F CB 1.977 40.029 39.000 -1.579 0.000 1.136 227 F HN 0.308 nan 8.300 nan 0.000 0.470 228 Y N 0.040 119.977 120.300 -0.606 0.000 2.462 228 Y HA 0.409 4.908 4.550 -0.085 0.000 0.346 228 Y C 0.139 175.780 175.900 -0.431 0.000 0.976 228 Y CA -1.363 56.370 58.100 -0.612 0.000 1.044 228 Y CB 1.811 39.538 38.460 -1.223 0.000 1.230 228 Y HN 0.437 nan 8.280 nan 0.000 0.455 229 T N 2.579 117.134 114.554 0.002 0.000 2.870 229 T HA -0.032 4.268 4.350 -0.084 0.000 0.300 229 T C -0.148 174.663 174.700 0.186 0.000 0.989 229 T CA -0.142 62.028 62.100 0.117 0.000 1.139 229 T CB -0.042 68.922 68.868 0.160 0.000 0.920 229 T HN 0.467 nan 8.240 nan 0.000 0.537 230 H N 4.149 123.331 119.070 0.187 0.000 3.205 230 H HA 0.156 4.662 4.556 -0.083 0.000 0.262 230 H C 1.087 176.566 175.328 0.251 0.000 1.333 230 H CA -0.574 55.668 56.048 0.323 0.000 1.499 230 H CB -0.206 29.729 29.762 0.288 0.000 1.609 230 H HN 0.406 nan 8.280 nan 0.000 0.498 231 V N 5.716 125.901 119.914 0.452 0.000 2.282 231 V HA -0.312 3.758 4.120 -0.084 0.000 0.249 231 V C 2.204 178.519 176.094 0.367 0.000 1.057 231 V CA 2.013 64.526 62.300 0.354 0.000 1.032 231 V CB -0.855 31.155 31.823 0.312 0.000 0.645 231 V HN 0.579 nan 8.190 nan 0.000 0.447 232 F N 1.235 121.387 119.950 0.338 0.000 2.102 232 F HA -0.169 4.308 4.527 -0.084 0.000 0.298 232 F C 2.581 178.450 175.800 0.114 0.000 1.105 232 F CA 1.732 59.858 58.000 0.211 0.000 1.239 232 F CB -0.407 38.712 39.000 0.199 0.000 0.991 232 F HN -0.025 nan 8.300 nan 0.000 0.474 233 R N -0.003 120.412 120.500 -0.142 0.000 2.200 233 R HA -0.105 4.185 4.340 -0.084 0.000 0.234 233 R C 1.546 177.740 176.300 -0.177 0.000 1.127 233 R CA 1.315 57.225 56.100 -0.317 0.000 0.989 233 R CB -0.460 29.639 30.300 -0.336 0.000 0.869 233 R HN 0.362 nan 8.270 nan 0.000 0.459 234 L N 0.021 121.227 121.223 -0.028 0.000 2.741 234 L HA 0.134 4.424 4.340 -0.084 0.000 0.237 234 L C 1.878 178.813 176.870 0.108 0.000 1.178 234 L CA -0.061 54.830 54.840 0.086 0.000 0.973 234 L CB 0.104 42.254 42.059 0.152 0.000 1.255 234 L HN -0.024 nan 8.230 nan 0.000 0.498 235 K N 0.914 121.272 120.400 -0.070 0.000 2.152 235 K HA -0.189 4.081 4.320 -0.084 0.000 0.206 235 K C 1.613 178.194 176.600 -0.031 0.000 1.048 235 K CA 1.323 57.582 56.287 -0.047 0.000 0.933 235 K CB 0.289 32.709 32.500 -0.134 0.000 0.721 235 K HN 0.175 nan 8.250 nan 0.000 0.447 236 K N -0.786 119.590 120.400 -0.041 0.000 2.217 236 K HA -0.134 4.136 4.320 -0.084 0.000 0.202 236 K C 1.346 177.960 176.600 0.023 0.000 1.051 236 K CA 0.899 57.173 56.287 -0.022 0.000 0.952 236 K CB -0.644 31.841 32.500 -0.026 0.000 0.736 236 K HN 0.322 nan 8.250 nan 0.000 0.453 237 W N 1.722 122.998 121.300 -0.041 0.000 2.388 237 W HA 0.014 4.623 4.660 -0.085 0.000 0.294 237 W C 1.383 177.844 176.519 -0.097 0.000 1.212 237 W CA 1.054 58.370 57.345 -0.050 0.000 1.271 237 W CB -0.088 29.391 29.460 0.032 0.000 1.126 237 W HN -0.066 nan 8.180 nan 0.000 0.535 238 I N 0.682 121.159 120.570 -0.155 0.000 2.099 238 I HA -0.396 3.723 4.170 -0.084 0.000 0.239 238 I C 2.567 178.396 176.117 -0.479 0.000 1.066 238 I CA 1.962 63.023 61.300 -0.398 0.000 1.324 238 I CB -1.049 36.885 38.000 -0.109 0.000 1.037 238 I HN 0.052 nan 8.210 nan 0.000 0.401 239 Q N 0.751 120.378 119.800 -0.289 0.000 2.045 239 Q HA -0.300 3.990 4.340 -0.084 0.000 0.206 239 Q C 2.234 178.032 176.000 -0.337 0.000 0.991 239 Q CA 2.183 57.826 55.803 -0.266 0.000 0.851 239 Q CB -0.163 28.485 28.738 -0.149 0.000 0.911 239 Q HN 0.288 nan 8.270 nan 0.000 0.418 240 K N -0.188 120.020 120.400 -0.320 0.000 2.015 240 K HA -0.231 4.039 4.320 -0.084 0.000 0.216 240 K C 2.027 178.365 176.600 -0.438 0.000 1.052 240 K CA 1.884 57.983 56.287 -0.313 0.000 0.937 240 K CB -0.458 31.887 32.500 -0.259 0.000 0.719 240 K HN 0.268 nan 8.250 nan 0.000 0.446 241 V N -0.054 119.436 119.914 -0.706 0.000 2.427 241 V HA -0.174 3.896 4.120 -0.084 0.000 0.248 241 V C 1.909 177.574 176.094 -0.714 0.000 1.051 241 V CA 1.681 63.519 62.300 -0.771 0.000 1.048 241 V CB -0.336 30.830 31.823 -1.095 0.000 0.666 241 V HN 0.361 nan 8.190 nan 0.000 0.456 242 I N 2.002 122.078 120.570 -0.825 0.000 2.179 242 I HA -0.177 3.943 4.170 -0.084 0.000 0.242 242 I C 2.467 178.372 176.117 -0.353 0.000 1.088 242 I CA 2.213 63.029 61.300 -0.807 0.000 1.357 242 I CB -0.537 36.931 38.000 -0.888 0.000 1.051 242 I HN 0.574 nan 8.210 nan 0.000 0.409 243 D N 0.645 120.874 120.400 -0.285 0.000 2.269 243 D HA -0.166 4.423 4.640 -0.084 0.000 0.208 243 D C 1.073 177.310 176.300 -0.103 0.000 0.963 243 D CA 0.510 54.418 54.000 -0.153 0.000 0.864 243 D CB -0.181 40.538 40.800 -0.136 0.000 0.936 243 D HN 0.571 nan 8.370 nan 0.000 0.505 244 Q N 0.000 119.724 119.800 -0.127 0.000 2.315 244 Q HA 0.000 4.290 4.340 -0.084 0.000 0.214 244 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 244 Q CB 0.000 28.692 28.738 -0.076 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481