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 1aht_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 ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.333 61.300 0.055 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 5.886 125.835 119.914 0.059 0.000 2.394 17 V HA 0.459 4.527 4.120 -0.087 0.000 0.282 17 V C 0.679 176.805 176.094 0.054 0.000 1.031 17 V CA -0.300 62.031 62.300 0.052 0.000 0.881 17 V CB 1.364 33.218 31.823 0.052 0.000 0.982 17 V HN 0.852 nan 8.190 nan 0.000 0.451 18 E N 1.864 122.089 120.200 0.042 0.000 2.513 18 E HA -0.174 4.124 4.350 -0.087 0.000 0.257 18 E C 0.469 177.096 176.600 0.045 0.000 1.098 18 E CA 0.988 57.411 56.400 0.039 0.000 0.752 18 E CB -1.099 28.626 29.700 0.042 0.000 1.324 18 E HN 0.985 nan 8.360 nan 0.000 0.403 19 G N -0.271 108.552 108.800 0.037 0.000 2.828 19 G HA2 0.734 4.642 3.960 -0.087 0.000 0.244 19 G HA3 0.734 4.642 3.960 -0.087 0.000 0.244 19 G C -0.080 174.830 174.900 0.016 0.000 1.365 19 G CA 0.322 45.441 45.100 0.031 0.000 1.041 19 G HN 0.299 nan 8.290 nan 0.000 0.560 20 S N -1.279 114.424 115.700 0.005 0.000 2.697 20 S HA 0.536 4.954 4.470 -0.087 0.000 0.289 20 S C -1.487 173.106 174.600 -0.012 0.000 1.149 20 S CA -0.836 57.365 58.200 0.002 0.000 0.850 20 S CB 1.922 65.126 63.200 0.007 0.000 1.151 20 S HN 0.350 nan 8.310 nan 0.000 0.491 21 D N 1.511 121.910 120.400 -0.003 0.000 2.455 21 D HA 0.519 5.107 4.640 -0.087 0.000 0.241 21 D C 0.415 176.720 176.300 0.010 0.000 1.138 21 D CA 0.446 54.445 54.000 -0.001 0.000 0.877 21 D CB 0.865 41.685 40.800 0.033 0.000 1.187 21 D HN 0.842 nan 8.370 nan 0.000 0.451 22 A N 2.717 125.541 122.820 0.008 0.000 2.304 22 A HA 0.258 4.526 4.320 -0.087 0.000 0.271 22 A C 0.476 178.116 177.584 0.093 0.000 1.091 22 A CA -0.445 51.597 52.037 0.010 0.000 0.812 22 A CB 0.383 19.351 19.000 -0.053 0.000 1.056 22 A HN 0.550 nan 8.150 nan 0.000 0.489 23 E N 0.165 120.363 120.200 -0.003 0.000 2.349 23 E HA 0.321 4.619 4.350 -0.087 0.000 0.262 23 E C -0.595 175.939 176.600 -0.109 0.000 1.088 23 E CA -0.271 56.103 56.400 -0.044 0.000 0.899 23 E CB 0.808 30.472 29.700 -0.061 0.000 1.044 23 E HN 0.556 nan 8.360 nan 0.000 0.420 24 I N 1.308 121.756 120.570 -0.203 0.000 2.648 24 I HA 0.016 4.134 4.170 -0.087 0.000 0.284 24 I C 1.394 177.449 176.117 -0.104 0.000 1.153 24 I CA 0.943 62.099 61.300 -0.241 0.000 1.426 24 I CB 0.356 38.209 38.000 -0.245 0.000 1.381 24 I HN 0.866 nan 8.210 nan 0.000 0.571 25 G N 4.851 113.620 108.800 -0.053 0.000 2.168 25 G HA2 -0.350 3.558 3.960 -0.087 0.000 0.263 25 G HA3 -0.350 3.558 3.960 -0.087 0.000 0.263 25 G C 0.930 175.673 174.900 -0.263 0.000 0.977 25 G CA 0.649 45.681 45.100 -0.114 0.000 0.659 25 G HN 0.687 nan 8.290 nan 0.000 0.533 26 M N 0.034 119.478 119.600 -0.261 0.000 2.229 26 M HA 0.096 4.524 4.480 -0.087 0.000 0.264 26 M C 0.748 176.677 176.300 -0.618 0.000 1.063 26 M CA 1.932 57.022 55.300 -0.350 0.000 1.114 26 M CB 0.177 32.634 32.600 -0.239 0.000 1.387 26 M HN 0.185 nan 8.290 nan 0.000 0.420 27 S N 0.825 116.114 115.700 -0.684 0.000 2.112 27 S HA 0.282 4.700 4.470 -0.087 0.000 0.151 27 S C -1.981 171.951 174.600 -1.113 0.000 1.723 27 S CA -1.014 56.502 58.200 -1.140 0.000 1.263 27 S CB 0.919 63.732 63.200 -0.645 0.000 1.194 27 S HN 0.295 nan 8.310 nan 0.000 0.419 28 P HA -0.032 nan 4.420 nan 0.000 0.231 28 P C 0.482 177.590 177.300 -0.321 0.000 1.158 28 P CA 0.620 63.389 63.100 -0.551 0.000 0.763 28 P CB -0.244 31.230 31.700 -0.377 0.000 0.805 29 W N -0.938 120.350 121.300 -0.020 0.000 3.211 29 W HA 0.411 5.024 4.660 -0.078 0.000 0.292 29 W C 0.640 177.184 176.519 0.043 0.000 1.268 29 W CA -0.627 56.720 57.345 0.003 0.000 1.702 29 W CB -1.406 28.045 29.460 -0.015 0.000 1.092 29 W HN -0.167 nan 8.180 nan 0.000 0.643 30 Q N 2.339 122.144 119.800 0.009 0.000 2.300 30 Q HA 0.307 4.595 4.340 -0.087 0.000 0.280 30 Q C -0.732 175.401 176.000 0.222 0.000 1.033 30 Q CA 0.316 56.184 55.803 0.109 0.000 0.903 30 Q CB 0.922 29.601 28.738 -0.099 0.000 1.195 30 Q HN 0.118 nan 8.270 nan 0.000 0.386 31 V N 5.421 125.506 119.914 0.285 0.000 2.864 31 V HA 0.487 4.555 4.120 -0.087 0.000 0.314 31 V C -0.441 175.881 176.094 0.379 0.000 1.073 31 V CA -0.942 61.534 62.300 0.293 0.000 0.956 31 V CB 2.000 33.961 31.823 0.229 0.000 1.023 31 V HN 0.964 nan 8.190 nan 0.000 0.435 32 M N 4.414 124.179 119.600 0.276 0.000 2.227 32 M HA 0.557 4.985 4.480 -0.087 0.000 0.335 32 M C -1.657 174.738 176.300 0.158 0.000 1.053 32 M CA -0.563 54.858 55.300 0.202 0.000 0.973 32 M CB 1.205 33.703 32.600 -0.171 0.000 1.623 32 M HN 0.516 nan 8.290 nan 0.000 0.434 33 L N 5.612 126.943 121.223 0.180 0.000 2.265 33 L HA 0.412 4.700 4.340 -0.087 0.000 0.288 33 L C -1.220 175.770 176.870 0.200 0.000 1.058 33 L CA -0.233 54.701 54.840 0.157 0.000 0.809 33 L CB 0.674 42.802 42.059 0.114 0.000 1.179 33 L HN 0.669 nan 8.230 nan 0.000 0.429 34 F N 4.390 124.337 119.950 -0.006 0.000 2.507 34 F HA 0.480 4.968 4.527 -0.066 0.000 0.325 34 F C 0.413 176.200 175.800 -0.021 0.000 1.116 34 F CA -0.615 57.369 58.000 -0.027 0.000 0.930 34 F CB 1.405 40.378 39.000 -0.046 0.000 1.146 34 F HN 0.407 nan 8.300 nan 0.000 0.447 35 R N 1.623 121.810 120.500 -0.522 0.000 2.542 35 R HA 0.448 4.736 4.340 -0.087 0.000 0.227 35 R C -0.309 175.681 176.300 -0.515 0.000 1.257 35 R CA -0.506 55.356 56.100 -0.397 0.000 1.053 35 R CB 0.584 30.692 30.300 -0.321 0.000 1.463 35 R HN 0.682 nan 8.270 nan 0.000 0.550 36 S N 2.738 118.358 115.700 -0.133 0.000 2.571 36 S HA 0.088 4.506 4.470 -0.087 0.000 0.297 36 S C -1.901 172.636 174.600 -0.106 0.000 1.234 36 S CA -0.906 57.231 58.200 -0.104 0.000 1.120 36 S CB 0.143 63.303 63.200 -0.067 0.000 0.923 36 S HN 0.380 nan 8.310 nan 0.000 0.504 37 P HA 0.125 nan 4.420 nan 0.000 0.274 37 P C -0.691 176.480 177.300 -0.214 0.000 1.231 37 P CA -0.587 62.441 63.100 -0.121 0.000 0.790 37 P CB 0.547 32.192 31.700 -0.091 0.000 0.951 38 Q N 1.994 121.670 119.800 -0.206 0.000 2.262 38 Q HA 0.128 4.416 4.340 -0.087 0.000 0.272 38 Q C 0.345 176.087 176.000 -0.430 0.000 1.076 38 Q CA 0.598 56.165 55.803 -0.393 0.000 0.905 38 Q CB 0.288 29.016 28.738 -0.017 0.000 1.182 38 Q HN 0.574 nan 8.270 nan 0.000 0.390 39 E N 0.998 120.695 120.200 -0.837 0.000 2.409 39 E HA 0.372 4.670 4.350 -0.087 0.000 0.280 39 E C -1.527 174.883 176.600 -0.316 0.000 1.079 39 E CA -1.023 55.159 56.400 -0.363 0.000 0.840 39 E CB 0.678 30.266 29.700 -0.186 0.000 1.309 39 E HN 0.292 nan 8.360 nan 0.000 0.447 40 L N 2.115 123.349 121.223 0.018 0.000 2.360 40 L HA 0.277 4.565 4.340 -0.087 0.000 0.276 40 L C -0.384 176.511 176.870 0.043 0.000 1.121 40 L CA 0.068 54.974 54.840 0.110 0.000 0.845 40 L CB 0.445 42.578 42.059 0.124 0.000 1.143 40 L HN 0.813 nan 8.230 nan 0.000 0.452 41 L N 3.625 124.878 121.223 0.051 0.000 2.262 41 L HA 0.261 4.549 4.340 -0.087 0.000 0.197 41 L C 0.347 177.262 176.870 0.076 0.000 1.073 41 L CA 0.227 55.089 54.840 0.036 0.000 0.800 41 L CB 0.213 42.276 42.059 0.008 0.000 0.987 41 L HN 0.619 nan 8.230 nan 0.000 0.470 42 c N -1.823 116.840 118.600 0.105 0.000 3.295 42 c HA 0.614 5.132 4.570 -0.087 0.000 0.341 42 c C 0.344 174.547 174.090 0.188 0.000 1.418 42 c CA -0.990 55.413 56.329 0.123 0.000 1.240 42 c CB 1.097 43.637 42.510 0.051 0.000 1.562 42 c HN 0.462 nan 8.230 nan 0.000 0.457 43 G N 0.005 108.926 108.800 0.201 0.000 2.535 43 G HA2 0.858 4.766 3.960 -0.087 0.000 0.303 43 G HA3 0.858 4.766 3.960 -0.087 0.000 0.303 43 G C -0.593 174.428 174.900 0.201 0.000 1.237 43 G CA 0.463 45.715 45.100 0.252 0.000 0.986 43 G HN 1.630 nan 8.290 nan 0.000 0.494 44 A N -1.071 121.882 122.820 0.221 0.000 2.467 44 A HA 0.849 5.117 4.320 -0.087 0.000 0.301 44 A C -0.463 177.259 177.584 0.230 0.000 1.126 44 A CA 0.185 52.344 52.037 0.204 0.000 0.632 44 A CB 0.940 20.053 19.000 0.188 0.000 1.331 44 A HN 2.119 nan 8.150 nan 0.000 0.482 45 S N -0.819 115.019 115.700 0.230 0.000 2.546 45 S HA 0.686 5.104 4.470 -0.087 0.000 0.274 45 S C -1.367 173.379 174.600 0.243 0.000 1.121 45 S CA -0.550 57.805 58.200 0.258 0.000 0.887 45 S CB 1.421 64.761 63.200 0.233 0.000 1.094 45 S HN 1.821 nan 8.310 nan 0.000 0.474 46 L N 3.100 124.481 121.223 0.264 0.000 2.264 46 L HA 0.577 4.865 4.340 -0.087 0.000 0.289 46 L C 0.516 177.498 176.870 0.187 0.000 1.044 46 L CA -0.474 54.504 54.840 0.231 0.000 0.807 46 L CB 0.643 42.833 42.059 0.218 0.000 1.192 46 L HN 0.873 nan 8.230 nan 0.000 0.425 47 I N 1.093 121.778 120.570 0.192 0.000 4.057 47 I HA 0.400 4.518 4.170 -0.087 0.000 0.334 47 I C 0.367 176.576 176.117 0.154 0.000 1.308 47 I CA 0.251 61.633 61.300 0.137 0.000 1.125 47 I CB 0.067 38.146 38.000 0.131 0.000 1.034 47 I HN 0.602 nan 8.210 nan 0.000 0.401 48 S N 0.618 116.464 115.700 0.242 0.000 2.703 48 S HA 0.172 4.590 4.470 -0.087 0.000 0.273 48 S C -0.110 174.734 174.600 0.407 0.000 1.178 48 S CA 0.006 58.391 58.200 0.308 0.000 0.838 48 S CB 0.935 64.335 63.200 0.333 0.000 1.178 48 S HN 0.261 nan 8.310 nan 0.000 0.494 49 D N -0.230 120.424 120.400 0.423 0.000 2.371 49 D HA 0.038 4.626 4.640 -0.087 0.000 0.221 49 D C 1.149 177.521 176.300 0.119 0.000 0.986 49 D CA 0.673 54.824 54.000 0.252 0.000 0.899 49 D CB -0.146 40.587 40.800 -0.113 0.000 0.902 49 D HN 0.447 nan 8.370 nan 0.000 0.530 50 R N -1.849 118.717 120.500 0.110 0.000 2.544 50 R HA 0.259 4.547 4.340 -0.087 0.000 0.303 50 R C -1.111 175.018 176.300 -0.285 0.000 0.939 50 R CA -0.263 55.768 56.100 -0.114 0.000 1.102 50 R CB 0.376 30.549 30.300 -0.211 0.000 1.440 50 R HN 0.017 nan 8.270 nan 0.000 0.532 51 W N -0.222 121.147 121.300 0.115 0.000 2.702 51 W HA 0.619 5.227 4.660 -0.086 0.000 0.331 51 W C -0.884 175.709 176.519 0.124 0.000 1.049 51 W CA -0.849 56.563 57.345 0.112 0.000 1.230 51 W CB 1.962 31.476 29.460 0.090 0.000 1.408 51 W HN -0.391 nan 8.180 nan 0.000 0.492 52 V N 4.384 124.526 119.914 0.381 0.000 2.656 52 V HA 0.458 4.526 4.120 -0.087 0.000 0.307 52 V C -0.989 175.283 176.094 0.296 0.000 1.051 52 V CA -1.059 61.413 62.300 0.285 0.000 0.893 52 V CB 1.692 33.640 31.823 0.208 0.000 0.999 52 V HN 0.361 nan 8.190 nan 0.000 0.426 53 L N 4.252 125.627 121.223 0.253 0.000 2.317 53 L HA 0.895 5.183 4.340 -0.087 0.000 0.281 53 L C -0.062 176.934 176.870 0.209 0.000 1.024 53 L CA 0.866 55.850 54.840 0.241 0.000 0.810 53 L CB 1.942 44.133 42.059 0.220 0.000 1.240 53 L HN 0.857 nan 8.230 nan 0.000 0.427 54 T N 2.728 117.397 114.554 0.192 0.000 2.671 54 T HA 0.797 5.095 4.350 -0.087 0.000 0.300 54 T C -1.459 173.299 174.700 0.097 0.000 1.238 54 T CA -0.052 62.131 62.100 0.138 0.000 1.020 54 T CB 1.155 70.087 68.868 0.107 0.000 1.503 54 T HN 0.836 nan 8.240 nan 0.000 0.497 55 A N 0.679 123.507 122.820 0.014 0.000 2.309 55 A HA 0.718 4.986 4.320 -0.087 0.000 0.298 55 A C 1.458 178.944 177.584 -0.163 0.000 1.165 55 A CA 0.247 52.256 52.037 -0.047 0.000 0.821 55 A CB 0.342 19.289 19.000 -0.089 0.000 1.102 55 A HN 1.200 nan 8.150 nan 0.000 0.500 56 A N 1.425 124.107 122.820 -0.231 0.000 1.978 56 A HA -0.183 4.085 4.320 -0.087 0.000 0.220 56 A C 1.799 179.153 177.584 -0.383 0.000 1.170 56 A CA 1.841 53.618 52.037 -0.434 0.000 0.636 56 A CB -1.010 17.417 19.000 -0.954 0.000 0.810 56 A HN 1.106 nan 8.150 nan 0.000 0.448 57 H N -1.880 117.045 119.070 -0.242 0.000 2.521 57 H HA -0.079 4.425 4.556 -0.086 0.000 0.286 57 H C 1.779 177.122 175.328 0.025 0.000 1.034 57 H CA 1.351 57.409 56.048 0.018 0.000 1.278 57 H CB -0.660 29.195 29.762 0.156 0.000 1.386 57 H HN 0.424 nan 8.280 nan 0.000 0.567 58 c N 1.217 119.588 118.600 -0.381 0.000 2.446 58 c HA 0.162 4.680 4.570 -0.087 0.000 0.279 58 c C 1.568 175.612 174.090 -0.076 0.000 1.366 58 c CA -0.062 56.128 56.329 -0.231 0.000 1.763 58 c CB -0.692 41.685 42.510 -0.221 0.000 1.929 58 c HN 0.350 nan 8.230 nan 0.000 0.509 59 L N 0.145 121.326 121.223 -0.070 0.000 2.365 59 L HA 0.448 4.735 4.340 -0.087 0.000 0.267 59 L C 0.679 177.535 176.870 -0.023 0.000 1.033 59 L CA -0.212 54.606 54.840 -0.037 0.000 0.802 59 L CB 0.962 43.002 42.059 -0.033 0.000 1.267 59 L HN 0.121 nan 8.230 nan 0.000 0.457 60 T N -3.640 110.890 114.554 -0.039 0.000 2.922 60 T HA 0.278 4.576 4.350 -0.087 0.000 0.281 60 T C 0.721 175.395 174.700 -0.042 0.000 1.005 60 T CA -0.702 61.372 62.100 -0.043 0.000 0.982 60 T CB 1.398 70.240 68.868 -0.044 0.000 1.158 60 T HN 0.495 nan 8.240 nan 0.000 0.566 61 E N 0.764 120.933 120.200 -0.052 0.000 2.114 61 E HA -0.175 4.123 4.350 -0.087 0.000 0.199 61 E C 1.793 178.372 176.600 -0.035 0.000 1.008 61 E CA 1.876 58.247 56.400 -0.048 0.000 0.810 61 E CB -0.585 29.077 29.700 -0.064 0.000 0.739 61 E HN 0.679 nan 8.360 nan 0.000 0.456 62 N N 0.456 119.135 118.700 -0.035 0.000 2.512 62 N HA -0.069 4.619 4.740 -0.087 0.000 0.183 62 N C 0.446 175.939 175.510 -0.028 0.000 1.073 62 N CA 0.881 53.914 53.050 -0.029 0.000 0.911 62 N CB 0.164 38.634 38.487 -0.029 0.000 0.964 62 N HN 0.138 nan 8.380 nan 0.000 0.447 63 D N -0.167 120.213 120.400 -0.032 0.000 2.347 63 D HA 0.104 4.692 4.640 -0.087 0.000 0.213 63 D C 0.218 176.495 176.300 -0.039 0.000 0.985 63 D CA 0.483 54.459 54.000 -0.040 0.000 0.879 63 D CB 0.431 41.205 40.800 -0.044 0.000 0.919 63 D HN 0.245 nan 8.370 nan 0.000 0.526 64 L N -0.264 120.948 121.223 -0.019 0.000 2.309 64 L HA 0.558 4.846 4.340 -0.087 0.000 0.261 64 L C -0.537 176.356 176.870 0.038 0.000 1.021 64 L CA -0.909 53.934 54.840 0.004 0.000 0.823 64 L CB 2.268 44.334 42.059 0.012 0.000 1.366 64 L HN -0.320 nan 8.230 nan 0.000 0.423 65 L N 0.928 122.204 121.223 0.089 0.000 2.422 65 L HA 0.594 4.882 4.340 -0.087 0.000 0.264 65 L C -1.082 175.865 176.870 0.129 0.000 0.984 65 L CA -0.836 54.072 54.840 0.114 0.000 0.819 65 L CB 2.715 44.879 42.059 0.175 0.000 1.330 65 L HN 0.220 nan 8.230 nan 0.000 0.410 66 V N 3.023 122.992 119.914 0.092 0.000 2.394 66 V HA 0.464 4.532 4.120 -0.087 0.000 0.282 66 V C -0.235 175.901 176.094 0.070 0.000 1.031 66 V CA -0.450 61.905 62.300 0.093 0.000 0.881 66 V CB 1.700 33.573 31.823 0.084 0.000 0.982 66 V HN 0.650 nan 8.190 nan 0.000 0.451 67 R N 5.958 126.491 120.500 0.054 0.000 2.360 67 R HA 0.649 4.937 4.340 -0.087 0.000 0.318 67 R C -1.107 175.223 176.300 0.050 0.000 0.950 67 R CA -0.417 55.683 56.100 0.000 0.000 0.837 67 R CB 1.632 31.851 30.300 -0.134 0.000 1.165 67 R HN 0.590 nan 8.270 nan 0.000 0.458 68 I N 0.586 121.198 120.570 0.070 0.000 2.493 68 I HA 0.441 4.559 4.170 -0.087 0.000 0.298 68 I C 1.029 177.203 176.117 0.096 0.000 0.998 68 I CA -0.631 60.736 61.300 0.112 0.000 1.137 68 I CB 2.021 40.100 38.000 0.133 0.000 1.310 68 I HN 0.875 nan 8.210 nan 0.000 0.445 69 G N 3.384 112.258 108.800 0.123 0.000 2.132 69 G HA2 -0.212 3.696 3.960 -0.087 0.000 0.234 69 G HA3 -0.212 3.696 3.960 -0.087 0.000 0.234 69 G C 0.046 174.986 174.900 0.067 0.000 0.989 69 G CA -0.348 44.820 45.100 0.113 0.000 0.676 69 G HN 0.616 nan 8.290 nan 0.000 0.522 70 K N -1.292 119.187 120.400 0.131 0.000 2.098 70 K HA 0.612 4.880 4.320 -0.087 0.000 0.257 70 K C 0.725 177.532 176.600 0.345 0.000 0.999 70 K CA -0.338 56.035 56.287 0.143 0.000 0.924 70 K CB 1.237 33.743 32.500 0.009 0.000 1.028 70 K HN 0.306 nan 8.250 nan 0.000 0.466 71 H N -0.540 118.627 119.070 0.163 0.000 2.089 71 H HA 0.117 4.609 4.556 -0.107 0.000 0.206 71 H C 0.075 175.586 175.328 0.305 0.000 0.872 71 H CA 0.232 56.400 56.048 0.200 0.000 0.979 71 H CB 0.409 30.185 29.762 0.023 0.000 1.266 71 H HN 0.460 nan 8.280 nan 0.000 0.389 72 S N 0.697 116.446 115.700 0.080 0.000 2.565 72 S HA 0.129 4.547 4.470 -0.087 0.000 0.276 72 S C 1.450 175.962 174.600 -0.146 0.000 1.326 72 S CA -0.245 57.941 58.200 -0.023 0.000 1.045 72 S CB 0.961 64.138 63.200 -0.037 0.000 0.918 72 S HN 0.548 nan 8.310 nan 0.000 0.505 73 R N 1.971 122.368 120.500 -0.171 0.000 2.057 73 R HA -0.066 4.222 4.340 -0.087 0.000 0.229 73 R C 1.967 178.055 176.300 -0.352 0.000 1.136 73 R CA 2.163 57.981 56.100 -0.468 0.000 0.952 73 R CB -0.853 29.358 30.300 -0.149 0.000 0.848 73 R HN 0.832 nan 8.270 nan 0.000 0.430 74 T N -1.222 113.229 114.554 -0.171 0.000 3.037 74 T HA 0.241 4.539 4.350 -0.087 0.000 0.251 74 T C 0.540 175.180 174.700 -0.101 0.000 1.079 74 T CA -0.406 61.626 62.100 -0.114 0.000 1.067 74 T CB 0.118 68.962 68.868 -0.041 0.000 0.948 74 T HN -0.025 nan 8.240 nan 0.000 0.496 75 R N 1.251 121.690 120.500 -0.103 0.000 2.441 75 R HA 0.433 4.721 4.340 -0.087 0.000 0.284 75 R C -0.192 176.064 176.300 -0.073 0.000 1.070 75 R CA -0.870 55.191 56.100 -0.066 0.000 1.047 75 R CB 0.263 30.528 30.300 -0.059 0.000 1.016 75 R HN 0.358 nan 8.270 nan 0.000 0.477 76 Y N 1.918 122.138 120.300 -0.133 0.000 2.561 76 Y HA 0.399 4.920 4.550 -0.048 0.000 0.422 76 Y C -0.048 175.785 175.900 -0.112 0.000 1.402 76 Y CA -0.668 57.345 58.100 -0.144 0.000 1.876 76 Y CB 0.729 39.119 38.460 -0.117 0.000 1.768 76 Y HN 0.548 nan 8.280 nan 0.000 0.631 77 R N 0.995 121.038 120.500 -0.760 0.000 2.563 77 R HA 0.210 4.498 4.340 -0.087 0.000 0.262 77 R C -0.784 175.350 176.300 -0.276 0.000 1.128 77 R CA 0.245 56.026 56.100 -0.532 0.000 0.969 77 R CB 0.299 30.477 30.300 -0.202 0.000 1.251 77 R HN 0.978 nan 8.270 nan 0.000 0.442 78 N N 2.056 120.648 118.700 -0.180 0.000 2.936 78 N HA -0.255 4.433 4.740 -0.087 0.000 0.236 78 N C 0.466 175.918 175.510 -0.097 0.000 0.930 78 N CA 1.434 54.429 53.050 -0.092 0.000 0.966 78 N CB -0.704 37.745 38.487 -0.063 0.000 1.090 78 N HN 0.505 nan 8.380 nan 0.000 0.592 79 I N 0.554 121.013 120.570 -0.185 0.000 3.518 79 I HA 0.012 4.130 4.170 -0.087 0.000 0.260 79 I C 1.133 177.176 176.117 -0.124 0.000 1.148 79 I CA -0.008 61.172 61.300 -0.200 0.000 1.440 79 I CB 0.110 37.876 38.000 -0.391 0.000 1.485 79 I HN 0.165 nan 8.210 nan 0.000 0.456 80 E N 2.926 123.019 120.200 -0.177 0.000 2.349 80 E HA 0.265 4.563 4.350 -0.087 0.000 0.262 80 E C -0.448 176.134 176.600 -0.030 0.000 1.088 80 E CA -0.549 55.796 56.400 -0.093 0.000 0.899 80 E CB 1.414 31.032 29.700 -0.136 0.000 1.044 80 E HN 0.040 nan 8.360 nan 0.000 0.420 81 K N 2.203 122.618 120.400 0.026 0.000 2.378 81 K HA 0.419 4.687 4.320 -0.087 0.000 0.252 81 K C -1.240 175.394 176.600 0.056 0.000 0.931 81 K CA -0.604 55.716 56.287 0.055 0.000 0.794 81 K CB 1.326 33.867 32.500 0.069 0.000 1.181 81 K HN 0.554 nan 8.250 nan 0.000 0.425 82 I N 2.556 123.164 120.570 0.063 0.000 2.377 82 I HA 0.309 4.427 4.170 -0.087 0.000 0.293 82 I C -0.520 175.622 176.117 0.041 0.000 0.987 82 I CA -0.600 60.729 61.300 0.048 0.000 1.185 82 I CB 2.040 40.067 38.000 0.045 0.000 1.341 82 I HN 0.541 nan 8.210 nan 0.000 0.455 83 S N 6.262 121.986 115.700 0.040 0.000 2.568 83 S HA 0.644 5.062 4.470 -0.087 0.000 0.293 83 S C -0.470 174.144 174.600 0.023 0.000 1.089 83 S CA -0.850 57.366 58.200 0.027 0.000 0.945 83 S CB 2.259 65.475 63.200 0.026 0.000 1.077 83 S HN 0.456 nan 8.310 nan 0.000 0.485 84 M N 1.907 121.510 119.600 0.005 0.000 2.444 84 M HA 0.480 4.908 4.480 -0.087 0.000 0.319 84 M C -1.034 175.254 176.300 -0.019 0.000 1.183 84 M CA -0.515 54.783 55.300 -0.002 0.000 1.032 84 M CB 0.710 33.304 32.600 -0.010 0.000 1.569 84 M HN 0.428 nan 8.290 nan 0.000 0.468 85 L N 1.021 122.230 121.223 -0.024 0.000 2.325 85 L HA 0.284 4.572 4.340 -0.087 0.000 0.279 85 L C 1.047 177.877 176.870 -0.066 0.000 1.054 85 L CA -0.121 54.692 54.840 -0.046 0.000 0.804 85 L CB 1.188 43.226 42.059 -0.034 0.000 1.200 85 L HN 0.817 nan 8.230 nan 0.000 0.436 86 E N 1.501 121.643 120.200 -0.096 0.000 2.099 86 E HA 0.024 4.322 4.350 -0.087 0.000 0.191 86 E C -0.085 176.441 176.600 -0.123 0.000 0.962 86 E CA 0.589 56.930 56.400 -0.098 0.000 0.826 86 E CB 0.697 30.331 29.700 -0.110 0.000 0.788 86 E HN 0.397 nan 8.360 nan 0.000 0.461 87 K N 0.128 120.429 120.400 -0.165 0.000 2.542 87 K HA 0.410 4.678 4.320 -0.087 0.000 0.259 87 K C -1.753 174.651 176.600 -0.327 0.000 0.932 87 K CA -0.324 55.790 56.287 -0.289 0.000 0.820 87 K CB 1.462 33.734 32.500 -0.380 0.000 1.345 87 K HN -0.032 nan 8.250 nan 0.000 0.432 88 I N 4.016 124.353 120.570 -0.388 0.000 2.412 88 I HA 0.407 4.525 4.170 -0.087 0.000 0.296 88 I C -0.966 174.912 176.117 -0.397 0.000 0.987 88 I CA -0.959 60.208 61.300 -0.222 0.000 1.180 88 I CB 1.183 39.127 38.000 -0.095 0.000 1.340 88 I HN 0.548 nan 8.210 nan 0.000 0.455 89 Y N 6.075 126.471 120.300 0.159 0.000 2.326 89 Y HA 0.523 5.021 4.550 -0.087 0.000 0.329 89 Y C -0.174 175.950 175.900 0.373 0.000 0.973 89 Y CA -0.536 57.696 58.100 0.220 0.000 1.162 89 Y CB 1.420 39.996 38.460 0.193 0.000 1.147 89 Y HN 0.303 nan 8.280 nan 0.000 0.456 90 I N 3.192 124.005 120.570 0.405 0.000 2.437 90 I HA 0.183 4.301 4.170 -0.087 0.000 0.298 90 I C 0.289 176.524 176.117 0.197 0.000 0.984 90 I CA -0.983 60.475 61.300 0.263 0.000 1.214 90 I CB 0.944 39.036 38.000 0.153 0.000 1.365 90 I HN 0.597 nan 8.210 nan 0.000 0.469 91 H N 8.306 127.178 119.070 -0.330 0.000 3.070 91 H HA 0.032 4.535 4.556 -0.087 0.000 0.313 91 H C -1.609 173.612 175.328 -0.179 0.000 0.997 91 H CA -1.137 54.454 56.048 -0.762 0.000 1.438 91 H CB 1.229 30.417 29.762 -0.958 0.000 1.455 91 H HN 0.370 nan 8.280 nan 0.000 0.575 92 P HA -0.156 nan 4.420 nan 0.000 0.218 92 P C 0.445 177.852 177.300 0.179 0.000 1.146 92 P CA 1.349 64.504 63.100 0.091 0.000 0.813 92 P CB 0.240 31.965 31.700 0.043 0.000 0.778 93 R N -1.431 119.274 120.500 0.341 0.000 2.586 93 R HA 0.121 4.409 4.340 -0.087 0.000 0.306 93 R C 0.263 176.613 176.300 0.084 0.000 1.079 93 R CA -0.712 55.493 56.100 0.175 0.000 1.083 93 R CB -0.498 29.881 30.300 0.131 0.000 1.306 93 R HN 0.156 nan 8.270 nan 0.000 0.567 94 Y N 2.101 122.419 120.300 0.030 0.000 2.650 94 Y HA -0.025 4.474 4.550 -0.086 0.000 0.331 94 Y C -0.002 175.898 175.900 -0.000 0.000 1.165 94 Y CA -0.768 57.330 58.100 -0.002 0.000 1.473 94 Y CB 0.111 38.629 38.460 0.097 0.000 1.224 94 Y HN -0.078 nan 8.280 nan 0.000 0.533 95 N N 8.638 127.166 118.700 -0.286 0.000 2.918 95 N HA 0.027 4.715 4.740 -0.087 0.000 0.247 95 N C -0.319 174.828 175.510 -0.604 0.000 1.117 95 N CA -0.576 52.187 53.050 -0.479 0.000 1.005 95 N CB -0.258 38.053 38.487 -0.293 0.000 1.297 95 N HN 0.803 nan 8.380 nan 0.000 0.513 96 W N 3.368 124.152 121.300 -0.860 0.000 2.423 96 W HA 0.195 4.803 4.660 -0.086 0.000 0.447 96 W C 0.858 177.179 176.519 -0.330 0.000 0.711 96 W CA -0.624 56.339 57.345 -0.637 0.000 2.283 96 W CB -0.720 28.363 29.460 -0.627 0.000 0.914 96 W HN 0.486 nan 8.180 nan 0.000 0.641 97 E N 3.087 123.093 120.200 -0.324 0.000 2.170 97 E HA -0.354 3.944 4.350 -0.087 0.000 0.229 97 E C 1.032 177.454 176.600 -0.297 0.000 1.074 97 E CA 3.031 59.271 56.400 -0.266 0.000 0.930 97 E CB -0.155 29.399 29.700 -0.243 0.000 0.806 97 E HN 0.463 nan 8.360 nan 0.000 0.478 98 N N -1.096 117.416 118.700 -0.314 0.000 2.240 98 N HA 0.076 4.764 4.740 -0.087 0.000 0.240 98 N C 0.180 175.443 175.510 -0.411 0.000 1.277 98 N CA 0.119 52.912 53.050 -0.429 0.000 0.873 98 N CB 0.047 38.333 38.487 -0.335 0.000 1.222 98 N HN 0.327 nan 8.380 nan 0.000 0.507 99 L N -0.275 120.801 121.223 -0.245 0.000 3.865 99 L HA -0.240 4.048 4.340 -0.087 0.000 0.408 99 L C -0.555 176.372 176.870 0.095 0.000 1.209 99 L CA 0.655 55.484 54.840 -0.018 0.000 0.940 99 L CB -1.702 40.326 42.059 -0.051 0.000 1.971 99 L HN 0.262 nan 8.230 nan 0.000 0.899 100 D N 1.292 121.692 120.400 0.001 0.000 2.424 100 D HA 0.241 4.829 4.640 -0.087 0.000 0.244 100 D C 0.890 177.219 176.300 0.049 0.000 1.134 100 D CA 0.377 54.392 54.000 0.026 0.000 0.881 100 D CB 0.453 41.225 40.800 -0.047 0.000 1.191 100 D HN 0.202 nan 8.370 nan 0.000 0.445 101 R N 1.617 122.121 120.500 0.007 0.000 3.332 101 R HA -0.204 4.084 4.340 -0.087 0.000 0.263 101 R C -0.858 175.451 176.300 0.015 0.000 1.053 101 R CA 0.449 56.471 56.100 -0.129 0.000 0.705 101 R CB -1.738 28.282 30.300 -0.466 0.000 1.166 101 R HN 0.453 nan 8.270 nan 0.000 0.427 102 D N 1.456 121.929 120.400 0.122 0.000 2.470 102 D HA 0.375 4.963 4.640 -0.087 0.000 0.226 102 D C -0.153 176.157 176.300 0.017 0.000 1.196 102 D CA 0.131 54.191 54.000 0.101 0.000 0.979 102 D CB 0.199 41.156 40.800 0.262 0.000 1.059 102 D HN 0.395 nan 8.370 nan 0.000 0.515 103 I N 1.175 121.698 120.570 -0.077 0.000 2.841 103 I HA 0.676 4.794 4.170 -0.087 0.000 0.298 103 I C -1.949 174.198 176.117 0.049 0.000 1.304 103 I CA -0.602 60.720 61.300 0.036 0.000 1.019 103 I CB 1.774 39.844 38.000 0.117 0.000 1.282 103 I HN 0.315 nan 8.210 nan 0.000 0.432 104 A N 6.813 129.766 122.820 0.223 0.000 2.589 104 A HA 0.778 5.046 4.320 -0.087 0.000 0.296 104 A C -2.183 175.652 177.584 0.419 0.000 1.062 104 A CA -0.490 51.753 52.037 0.343 0.000 0.686 104 A CB 1.693 20.786 19.000 0.155 0.000 1.282 104 A HN 0.628 nan 8.150 nan 0.000 0.404 105 L N 1.354 122.883 121.223 0.511 0.000 2.334 105 L HA 0.732 5.020 4.340 -0.087 0.000 0.273 105 L C -0.436 176.725 176.870 0.486 0.000 1.013 105 L CA -0.408 54.707 54.840 0.458 0.000 0.816 105 L CB 2.005 44.266 42.059 0.336 0.000 1.278 105 L HN 0.779 nan 8.230 nan 0.000 0.431 106 M N 2.958 122.829 119.600 0.452 0.000 2.259 106 M HA 0.372 4.800 4.480 -0.087 0.000 0.304 106 M C -0.955 175.433 176.300 0.147 0.000 1.019 106 M CA -0.726 54.733 55.300 0.266 0.000 0.922 106 M CB 2.256 34.947 32.600 0.153 0.000 1.600 106 M HN 0.217 nan 8.290 nan 0.000 0.433 107 K N 3.948 124.277 120.400 -0.119 0.000 2.234 107 K HA 0.591 4.859 4.320 -0.087 0.000 0.277 107 K C -1.317 175.082 176.600 -0.335 0.000 1.038 107 K CA -0.231 55.674 56.287 -0.637 0.000 0.888 107 K CB 0.662 32.746 32.500 -0.693 0.000 1.091 107 K HN 0.700 nan 8.250 nan 0.000 0.467 108 L N 4.726 125.758 121.223 -0.317 0.000 2.436 108 L HA 0.205 4.493 4.340 -0.087 0.000 0.265 108 L C 1.467 178.245 176.870 -0.154 0.000 1.168 108 L CA -0.377 54.366 54.840 -0.162 0.000 0.815 108 L CB 0.691 42.690 42.059 -0.101 0.000 1.109 108 L HN 0.764 nan 8.230 nan 0.000 0.462 109 K N 0.716 121.060 120.400 -0.093 0.000 2.097 109 K HA -0.041 4.227 4.320 -0.087 0.000 0.206 109 K C 0.121 176.679 176.600 -0.069 0.000 1.049 109 K CA 1.298 57.541 56.287 -0.075 0.000 0.933 109 K CB 0.153 32.624 32.500 -0.048 0.000 0.717 109 K HN 0.365 nan 8.250 nan 0.000 0.442 110 K N -0.144 120.217 120.400 -0.064 0.000 2.546 110 K HA 0.327 4.595 4.320 -0.087 0.000 0.264 110 K C -2.900 173.666 176.600 -0.057 0.000 0.937 110 K CA -2.155 54.099 56.287 -0.056 0.000 0.833 110 K CB 1.923 34.401 32.500 -0.038 0.000 1.378 110 K HN -0.276 nan 8.250 nan 0.000 0.432 111 P HA 0.023 nan 4.420 nan 0.000 0.266 111 P C -0.317 176.947 177.300 -0.060 0.000 1.195 111 P CA -0.468 62.592 63.100 -0.067 0.000 0.768 111 P CB 0.429 32.075 31.700 -0.091 0.000 0.838 112 V N -0.188 119.704 119.914 -0.037 0.000 2.743 112 V HA 0.760 4.828 4.120 -0.087 0.000 0.301 112 V C 0.158 176.189 176.094 -0.105 0.000 1.057 112 V CA -1.263 61.033 62.300 -0.007 0.000 1.006 112 V CB 0.909 32.788 31.823 0.095 0.000 1.024 112 V HN 0.601 nan 8.190 nan 0.000 0.473 113 A N 3.004 125.786 122.820 -0.063 0.000 2.331 113 A HA 0.759 5.027 4.320 -0.087 0.000 0.283 113 A C -0.363 177.249 177.584 0.046 0.000 1.142 113 A CA -0.396 51.565 52.037 -0.127 0.000 0.812 113 A CB 0.015 18.986 19.000 -0.048 0.000 1.074 113 A HN 0.636 nan 8.150 nan 0.000 0.497 114 F N 1.295 121.278 119.950 0.055 0.000 2.403 114 F HA 0.541 5.014 4.527 -0.090 0.000 0.320 114 F C 1.340 177.182 175.800 0.070 0.000 1.176 114 F CA -0.015 58.032 58.000 0.079 0.000 1.206 114 F CB 0.913 39.975 39.000 0.103 0.000 1.235 114 F HN 0.790 nan 8.300 nan 0.000 0.565 115 S N -0.827 115.038 115.700 0.275 0.000 2.800 115 S HA 0.313 4.731 4.470 -0.087 0.000 0.293 115 S C 0.068 174.640 174.600 -0.047 0.000 1.209 115 S CA -0.708 57.552 58.200 0.100 0.000 0.884 115 S CB 1.085 64.353 63.200 0.112 0.000 1.244 115 S HN 0.344 nan 8.310 nan 0.000 0.540 116 D N 0.028 120.250 120.400 -0.297 0.000 2.218 116 D HA 0.046 4.634 4.640 -0.087 0.000 0.204 116 D C 0.809 176.755 176.300 -0.591 0.000 0.976 116 D CA 1.514 55.185 54.000 -0.548 0.000 0.853 116 D CB -0.274 39.970 40.800 -0.927 0.000 0.939 116 D HN 0.598 nan 8.370 nan 0.000 0.481 117 Y N -0.643 119.638 120.300 -0.032 0.000 2.444 117 Y HA 0.366 4.886 4.550 -0.050 0.000 0.249 117 Y C 0.694 176.573 175.900 -0.036 0.000 1.134 117 Y CA -0.219 57.846 58.100 -0.059 0.000 1.261 117 Y CB 0.704 39.138 38.460 -0.044 0.000 1.143 117 Y HN -0.198 nan 8.280 nan 0.000 0.523 118 I N 0.516 121.158 120.570 0.121 0.000 2.468 118 I HA 0.353 4.471 4.170 -0.087 0.000 0.284 118 I C -1.269 174.912 176.117 0.106 0.000 1.038 118 I CA -0.523 60.862 61.300 0.142 0.000 1.083 118 I CB 1.537 39.676 38.000 0.232 0.000 1.223 118 I HN 0.044 nan 8.210 nan 0.000 0.443 119 H N 7.219 126.198 119.070 -0.152 0.000 3.086 119 H HA 0.412 4.915 4.556 -0.088 0.000 0.353 119 H C -2.933 172.301 175.328 -0.157 0.000 1.134 119 H CA -0.999 54.834 56.048 -0.359 0.000 1.248 119 H CB 3.074 32.723 29.762 -0.188 0.000 1.878 119 H HN 0.209 nan 8.280 nan 0.000 0.527 120 P HA 0.123 nan 4.420 nan 0.000 0.277 120 P C -0.608 176.704 177.300 0.019 0.000 1.240 120 P CA -0.332 62.657 63.100 -0.185 0.000 0.798 120 P CB 1.806 33.331 31.700 -0.291 0.000 0.979 121 V N 2.584 122.464 119.914 -0.057 0.000 2.863 121 V HA 0.258 4.326 4.120 -0.087 0.000 0.307 121 V C -0.151 175.773 176.094 -0.283 0.000 1.061 121 V CA -0.427 61.588 62.300 -0.475 0.000 1.024 121 V CB 1.213 32.443 31.823 -0.988 0.000 1.049 121 V HN 0.688 nan 8.190 nan 0.000 0.471 122 C N 5.449 124.534 119.300 -0.357 0.000 2.466 122 C HA 0.504 4.912 4.460 -0.087 0.000 0.379 122 C C 0.191 175.176 174.990 -0.008 0.000 1.251 122 C CA -0.867 58.009 59.018 -0.236 0.000 2.263 122 C CB 0.119 27.495 27.740 -0.608 0.000 2.511 122 C HN 0.735 nan 8.230 nan 0.000 0.573 123 L N 4.897 126.197 121.223 0.127 0.000 2.334 123 L HA 0.398 4.686 4.340 -0.087 0.000 0.277 123 L C -1.754 175.321 176.870 0.342 0.000 1.075 123 L CA -1.265 53.701 54.840 0.210 0.000 0.804 123 L CB 1.161 43.312 42.059 0.153 0.000 1.174 123 L HN 0.474 nan 8.230 nan 0.000 0.438 124 P HA 0.129 nan 4.420 nan 0.000 0.274 124 P C -1.517 175.833 177.300 0.085 0.000 1.237 124 P CA -0.456 62.695 63.100 0.085 0.000 0.793 124 P CB 0.879 32.551 31.700 -0.046 0.000 0.977 125 D N -0.685 119.632 120.400 -0.138 0.000 2.440 125 D HA 0.304 4.892 4.640 -0.087 0.000 0.258 125 D C 1.390 177.383 176.300 -0.510 0.000 1.092 125 D CA -0.932 53.003 54.000 -0.109 0.000 1.016 125 D CB 1.046 41.798 40.800 -0.080 0.000 1.141 125 D HN 0.177 nan 8.370 nan 0.000 0.552 126 R N -0.507 119.697 120.500 -0.493 0.000 2.091 126 R HA -0.191 4.097 4.340 -0.087 0.000 0.238 126 R C 1.348 177.333 176.300 -0.524 0.000 1.136 126 R CA 1.630 57.252 56.100 -0.796 0.000 0.959 126 R CB -0.050 30.130 30.300 -0.201 0.000 0.856 126 R HN 0.522 nan 8.270 nan 0.000 0.437 127 E N -0.262 119.747 120.200 -0.319 0.000 2.072 127 E HA -0.044 4.254 4.350 -0.087 0.000 0.191 127 E C 0.298 176.730 176.600 -0.280 0.000 0.985 127 E CA 1.147 57.403 56.400 -0.240 0.000 0.801 127 E CB -0.157 29.447 29.700 -0.160 0.000 0.750 127 E HN 0.147 nan 8.360 nan 0.000 0.452 128 T N 1.687 116.028 114.554 -0.355 0.000 2.793 128 T HA 0.154 4.452 4.350 -0.087 0.000 0.289 128 T C 0.927 175.404 174.700 -0.371 0.000 0.956 128 T CA 0.484 62.338 62.100 -0.410 0.000 1.177 128 T CB 0.122 68.571 68.868 -0.698 0.000 0.897 128 T HN 0.221 nan 8.240 nan 0.000 0.533 129 L N 0.983 122.158 121.223 -0.081 0.000 2.143 129 L HA -0.124 4.164 4.340 -0.087 0.000 0.481 129 L C 0.525 177.350 176.870 -0.076 0.000 0.721 129 L CA 0.141 54.994 54.840 0.022 0.000 3.051 129 L CB -0.964 41.078 42.059 -0.029 0.000 0.790 129 L HN 0.429 nan 8.230 nan 0.000 0.723 130 L N 3.047 124.143 121.223 -0.211 0.000 2.376 130 L HA 0.266 4.554 4.340 -0.087 0.000 0.250 130 L C 0.360 177.022 176.870 -0.347 0.000 1.335 130 L CA 1.366 56.016 54.840 -0.318 0.000 1.214 130 L CB -0.238 41.594 42.059 -0.378 0.000 1.395 130 L HN 0.113 nan 8.230 nan 0.000 0.424 131 Q N 1.708 121.239 119.800 -0.447 0.000 2.372 131 Q HA 0.659 4.947 4.340 -0.087 0.000 0.273 131 Q C -0.288 175.454 176.000 -0.429 0.000 1.078 131 Q CA -0.981 54.492 55.803 -0.550 0.000 0.806 131 Q CB 2.035 30.183 28.738 -0.984 0.000 1.332 131 Q HN 0.515 nan 8.270 nan 0.000 0.435 132 A N 0.652 123.302 122.820 -0.283 0.000 2.546 132 A HA 0.421 4.689 4.320 -0.087 0.000 0.243 132 A C 1.180 178.705 177.584 -0.099 0.000 1.063 132 A CA 1.285 53.224 52.037 -0.165 0.000 0.757 132 A CB -0.583 18.340 19.000 -0.128 0.000 0.991 132 A HN 1.058 nan 8.150 nan 0.000 0.503 133 G N 0.743 109.540 108.800 -0.004 0.000 2.279 133 G HA2 -0.214 3.694 3.960 -0.087 0.000 0.223 133 G HA3 -0.214 3.694 3.960 -0.087 0.000 0.223 133 G C 0.103 175.144 174.900 0.235 0.000 1.015 133 G CA 0.246 45.407 45.100 0.101 0.000 0.621 133 G HN 0.760 nan 8.290 nan 0.000 0.506 134 Y N 2.010 122.282 120.300 -0.046 0.000 2.411 134 Y HA 0.573 5.071 4.550 -0.087 0.000 0.333 134 Y C 1.135 177.024 175.900 -0.018 0.000 1.186 134 Y CA -0.710 57.366 58.100 -0.041 0.000 1.381 134 Y CB 0.626 39.048 38.460 -0.062 0.000 1.273 134 Y HN 0.142 nan 8.280 nan 0.000 0.546 135 K N 1.395 121.851 120.400 0.092 0.000 2.110 135 K HA 0.681 4.949 4.320 -0.087 0.000 0.263 135 K C 0.273 176.877 176.600 0.007 0.000 0.975 135 K CA -0.558 55.760 56.287 0.052 0.000 0.895 135 K CB 1.454 33.963 32.500 0.016 0.000 1.060 135 K HN 0.862 nan 8.250 nan 0.000 0.448 136 G N 0.866 109.622 108.800 -0.073 0.000 2.816 136 G HA2 0.564 4.472 3.960 -0.087 0.000 0.288 136 G HA3 0.564 4.472 3.960 -0.087 0.000 0.288 136 G C -1.469 173.101 174.900 -0.550 0.000 1.334 136 G CA -0.635 44.138 45.100 -0.544 0.000 0.978 136 G HN 0.513 nan 8.290 nan 0.000 0.493 137 R N -0.616 119.495 120.500 -0.648 0.000 2.628 137 R HA 0.651 4.939 4.340 -0.087 0.000 0.288 137 R C -1.663 174.463 176.300 -0.290 0.000 0.980 137 R CA -0.449 55.477 56.100 -0.289 0.000 0.891 137 R CB 2.231 32.501 30.300 -0.050 0.000 1.188 137 R HN 0.362 nan 8.270 nan 0.000 0.450 138 V N 2.637 122.494 119.914 -0.096 0.000 2.680 138 V HA 0.585 4.653 4.120 -0.087 0.000 0.309 138 V C -0.300 175.800 176.094 0.009 0.000 1.052 138 V CA -0.668 61.653 62.300 0.034 0.000 0.908 138 V CB 1.992 33.931 31.823 0.193 0.000 1.001 138 V HN 1.015 nan 8.190 nan 0.000 0.431 139 T N 0.045 114.599 114.554 -0.000 0.000 2.896 139 T HA 0.972 5.270 4.350 -0.087 0.000 0.297 139 T C -0.226 174.388 174.700 -0.144 0.000 1.108 139 T CA -0.298 61.737 62.100 -0.109 0.000 1.004 139 T CB 2.168 70.928 68.868 -0.180 0.000 1.159 139 T HN 1.578 nan 8.240 nan 0.000 0.499 140 G N -0.427 108.194 108.800 -0.298 0.000 2.316 140 G HA2 0.384 4.292 3.960 -0.087 0.000 0.296 140 G HA3 0.384 4.292 3.960 -0.087 0.000 0.296 140 G C -1.365 173.346 174.900 -0.315 0.000 1.399 140 G CA -0.858 44.065 45.100 -0.295 0.000 0.833 140 G HN 0.683 nan 8.290 nan 0.000 0.565 141 W N 1.222 122.543 121.300 0.035 0.000 3.067 141 W HA 0.408 5.018 4.660 -0.084 0.000 0.417 141 W C 1.030 177.571 176.519 0.036 0.000 1.029 141 W CA -0.185 57.172 57.345 0.020 0.000 1.992 141 W CB 0.834 30.302 29.460 0.015 0.000 1.122 141 W HN 0.811 nan 8.180 nan 0.000 0.681 142 G N 1.389 110.313 108.800 0.208 0.000 2.621 142 G HA2 0.026 3.934 3.960 -0.087 0.000 0.271 142 G HA3 0.026 3.934 3.960 -0.087 0.000 0.271 142 G C 0.251 175.223 174.900 0.120 0.000 1.236 142 G CA -0.473 44.723 45.100 0.160 0.000 0.958 142 G HN -0.083 nan 8.290 nan 0.000 0.512 143 N N -0.997 117.763 118.700 0.100 0.000 2.292 143 N HA -0.013 4.675 4.740 -0.087 0.000 0.242 143 N C 1.246 176.797 175.510 0.068 0.000 1.243 143 N CA 0.003 53.100 53.050 0.078 0.000 0.851 143 N CB 0.816 39.344 38.487 0.068 0.000 1.093 143 N HN 0.334 nan 8.380 nan 0.000 0.450 144 L N 0.177 121.434 121.223 0.057 0.000 2.529 144 L HA 0.207 4.495 4.340 -0.087 0.000 0.223 144 L C 0.618 177.513 176.870 0.042 0.000 1.113 144 L CA 0.684 55.552 54.840 0.047 0.000 0.861 144 L CB 0.030 42.113 42.059 0.041 0.000 1.012 144 L HN 0.388 nan 8.230 nan 0.000 0.461 145 K N -0.947 119.479 120.400 0.043 0.000 2.536 145 K HA 0.147 4.415 4.320 -0.087 0.000 0.269 145 K C 0.293 176.916 176.600 0.039 0.000 0.965 145 K CA -0.489 55.821 56.287 0.037 0.000 0.860 145 K CB 2.630 35.149 32.500 0.031 0.000 1.423 145 K HN -0.224 nan 8.250 nan 0.000 0.438 146 E N 0.684 120.905 120.200 0.036 0.000 2.047 146 E HA -0.144 4.154 4.350 -0.087 0.000 0.191 146 E C 0.066 176.687 176.600 0.034 0.000 0.987 146 E CA 1.583 58.005 56.400 0.037 0.000 0.799 146 E CB 0.168 29.887 29.700 0.033 0.000 0.752 146 E HN 0.686 nan 8.360 nan 0.000 0.449 151 Q N 1.523 121.355 119.800 0.053 0.000 2.226 151 Q HA 0.608 4.896 4.340 -0.087 0.000 0.256 151 Q C -2.373 173.668 176.000 0.069 0.000 0.962 151 Q CA -1.582 54.264 55.803 0.072 0.000 0.887 151 Q CB 2.072 30.856 28.738 0.078 0.000 1.282 151 Q HN 0.436 nan 8.270 nan 0.000 0.449 152 P HA 0.095 nan 4.420 nan 0.000 0.278 152 P C -0.390 176.958 177.300 0.080 0.000 1.258 152 P CA -0.437 62.707 63.100 0.074 0.000 0.811 152 P CB 1.392 33.135 31.700 0.071 0.000 1.063 153 S N -0.166 115.563 115.700 0.048 0.000 2.425 153 S HA 0.107 4.525 4.470 -0.087 0.000 0.225 153 S C 1.137 175.755 174.600 0.030 0.000 1.024 153 S CA 0.539 58.759 58.200 0.033 0.000 0.951 153 S CB -0.814 62.395 63.200 0.016 0.000 0.796 153 S HN 0.533 nan 8.310 nan 0.000 0.498 154 V N -1.604 118.312 119.914 0.003 0.000 3.141 154 V HA 0.710 4.778 4.120 -0.087 0.000 0.312 154 V C -0.307 175.734 176.094 -0.088 0.000 1.157 154 V CA -1.684 60.547 62.300 -0.113 0.000 1.041 154 V CB 1.190 32.736 31.823 -0.461 0.000 1.071 154 V HN 0.228 nan 8.190 nan 0.000 0.441 155 L N 2.679 123.752 121.223 -0.250 0.000 2.615 155 L HA 0.224 4.511 4.340 -0.087 0.000 0.284 155 L C 0.273 176.940 176.870 -0.339 0.000 1.237 155 L CA 1.242 55.725 54.840 -0.594 0.000 0.905 155 L CB -0.093 41.590 42.059 -0.628 0.000 1.149 155 L HN 0.833 nan 8.230 nan 0.000 0.499 156 Q N 3.788 123.401 119.800 -0.312 0.000 2.215 156 Q HA 0.614 4.902 4.340 -0.087 0.000 0.256 156 Q C -1.004 174.904 176.000 -0.153 0.000 0.972 156 Q CA -0.530 55.178 55.803 -0.158 0.000 0.889 156 Q CB 2.292 30.980 28.738 -0.084 0.000 1.281 156 Q HN 0.570 nan 8.270 nan 0.000 0.456 157 V N 0.791 120.654 119.914 -0.085 0.000 2.925 157 V HA 0.783 4.851 4.120 -0.087 0.000 0.311 157 V C -1.568 174.519 176.094 -0.013 0.000 1.104 157 V CA -0.660 61.601 62.300 -0.065 0.000 0.954 157 V CB 2.371 34.148 31.823 -0.077 0.000 1.022 157 V HN 0.525 nan 8.190 nan 0.000 0.427 158 V N 5.464 125.383 119.914 0.009 0.000 2.969 158 V HA 0.660 4.728 4.120 -0.087 0.000 0.304 158 V C -1.423 174.700 176.094 0.049 0.000 1.192 158 V CA -0.664 61.666 62.300 0.051 0.000 0.962 158 V CB 2.709 34.583 31.823 0.084 0.000 1.045 158 V HN 0.997 nan 8.190 nan 0.000 0.428 159 N N 5.788 124.535 118.700 0.077 0.000 2.424 159 N HA 0.707 5.395 4.740 -0.087 0.000 0.271 159 N C -1.178 174.384 175.510 0.087 0.000 0.985 159 N CA -0.164 52.920 53.050 0.056 0.000 0.921 159 N CB 1.779 40.310 38.487 0.073 0.000 1.149 159 N HN 0.579 nan 8.380 nan 0.000 0.492 160 L N 2.691 123.930 121.223 0.026 0.000 2.370 160 L HA 0.628 4.916 4.340 -0.087 0.000 0.266 160 L C -2.349 174.486 176.870 -0.058 0.000 1.002 160 L CA -1.956 52.846 54.840 -0.063 0.000 0.818 160 L CB 2.884 44.984 42.059 0.068 0.000 1.325 160 L HN 0.259 nan 8.230 nan 0.000 0.418 161 P HA 0.303 nan 4.420 nan 0.000 0.286 161 P C -0.580 176.701 177.300 -0.032 0.000 1.261 161 P CA -0.359 62.680 63.100 -0.103 0.000 0.821 161 P CB 1.257 32.847 31.700 -0.183 0.000 1.013 162 I N 1.821 122.402 120.570 0.019 0.000 2.588 162 I HA 0.091 4.209 4.170 -0.087 0.000 0.283 162 I C 0.517 176.576 176.117 -0.097 0.000 1.119 162 I CA -0.209 61.064 61.300 -0.045 0.000 1.419 162 I CB 0.669 38.605 38.000 -0.108 0.000 1.394 162 I HN 0.032 nan 8.210 nan 0.000 0.562 163 V N 5.527 125.353 119.914 -0.146 0.000 2.630 163 V HA 0.180 4.248 4.120 -0.087 0.000 0.305 163 V C -0.155 175.823 176.094 -0.194 0.000 1.046 163 V CA -0.918 61.252 62.300 -0.217 0.000 0.934 163 V CB 1.726 33.289 31.823 -0.434 0.000 1.003 163 V HN 0.657 nan 8.190 nan 0.000 0.451 164 E N 2.921 123.020 120.200 -0.168 0.000 2.529 164 E HA 0.040 4.338 4.350 -0.087 0.000 0.259 164 E C 1.113 177.645 176.600 -0.113 0.000 0.966 164 E CA 0.135 56.462 56.400 -0.122 0.000 0.937 164 E CB 0.257 29.900 29.700 -0.094 0.000 0.923 164 E HN 0.390 nan 8.360 nan 0.000 0.468 165 R N 3.716 124.179 120.500 -0.062 0.000 2.119 165 R HA -0.185 4.103 4.340 -0.087 0.000 0.246 165 R C -0.767 175.529 176.300 -0.006 0.000 1.146 165 R CA 1.699 57.789 56.100 -0.016 0.000 0.962 165 R CB -1.354 28.957 30.300 0.020 0.000 0.863 165 R HN 0.488 nan 8.270 nan 0.000 0.442 166 P HA -0.099 nan 4.420 nan 0.000 0.216 166 P C 1.472 178.769 177.300 -0.006 0.000 1.153 166 P CA 1.015 64.115 63.100 0.000 0.000 0.848 166 P CB 0.031 31.727 31.700 -0.006 0.000 0.787 167 V N -0.679 119.200 119.914 -0.058 0.000 2.358 167 V HA -0.270 3.797 4.120 -0.087 0.000 0.246 167 V C 2.518 178.543 176.094 -0.115 0.000 1.047 167 V CA 1.925 64.167 62.300 -0.097 0.000 1.035 167 V CB -1.537 30.168 31.823 -0.197 0.000 0.658 167 V HN 0.205 nan 8.190 nan 0.000 0.452 168 c N -0.464 118.045 118.600 -0.151 0.000 2.413 168 c HA -0.138 4.380 4.570 -0.087 0.000 0.276 168 c C 2.826 177.051 174.090 0.225 0.000 1.236 168 c CA 0.692 57.001 56.329 -0.034 0.000 1.735 168 c CB -0.941 41.541 42.510 -0.047 0.000 2.031 168 c HN 0.450 nan 8.230 nan 0.000 0.474 169 K N 0.843 121.336 120.400 0.155 0.000 2.032 169 K HA -0.123 4.145 4.320 -0.087 0.000 0.209 169 K C 1.259 177.940 176.600 0.134 0.000 1.048 169 K CA 1.571 57.948 56.287 0.151 0.000 0.927 169 K CB -0.715 31.842 32.500 0.094 0.000 0.712 169 K HN 0.454 nan 8.250 nan 0.000 0.441 170 D N -0.113 120.351 120.400 0.108 0.000 2.363 170 D HA -0.046 4.542 4.640 -0.087 0.000 0.226 170 D C 1.334 177.718 176.300 0.140 0.000 1.020 170 D CA 0.467 54.529 54.000 0.102 0.000 0.892 170 D CB 0.145 40.990 40.800 0.075 0.000 0.900 170 D HN 0.203 nan 8.370 nan 0.000 0.531 171 S N -1.994 113.827 115.700 0.202 0.000 2.524 171 S HA 0.121 4.539 4.470 -0.087 0.000 0.215 171 S C 0.832 175.568 174.600 0.226 0.000 0.986 171 S CA -0.295 58.056 58.200 0.252 0.000 0.911 171 S CB 0.785 64.241 63.200 0.426 0.000 0.805 171 S HN 0.048 nan 8.310 nan 0.000 0.501 172 T N 0.126 114.799 114.554 0.200 0.000 2.864 172 T HA 0.485 4.783 4.350 -0.087 0.000 0.299 172 T C -0.139 174.618 174.700 0.095 0.000 1.166 172 T CA -0.780 61.418 62.100 0.163 0.000 1.007 172 T CB 1.658 70.656 68.868 0.216 0.000 1.219 172 T HN 0.097 nan 8.240 nan 0.000 0.506 173 R N 1.019 121.551 120.500 0.053 0.000 2.290 173 R HA 0.345 4.633 4.340 -0.087 0.000 0.197 173 R C 0.448 176.735 176.300 -0.022 0.000 0.913 173 R CA 0.056 56.165 56.100 0.014 0.000 1.040 173 R CB 0.071 30.369 30.300 -0.003 0.000 0.992 173 R HN 0.537 nan 8.270 nan 0.000 0.500 174 I N 1.767 122.313 120.570 -0.041 0.000 2.634 174 I HA 0.023 4.141 4.170 -0.087 0.000 0.284 174 I C 0.834 176.903 176.117 -0.079 0.000 1.124 174 I CA -0.177 61.046 61.300 -0.129 0.000 1.417 174 I CB 0.589 38.405 38.000 -0.306 0.000 1.396 174 I HN -0.087 nan 8.210 nan 0.000 0.571 175 R N 6.325 126.764 120.500 -0.100 0.000 2.351 175 R HA 0.296 4.584 4.340 -0.087 0.000 0.318 175 R C -0.737 175.549 176.300 -0.023 0.000 1.055 175 R CA -0.271 55.798 56.100 -0.052 0.000 0.968 175 R CB 0.144 30.406 30.300 -0.065 0.000 0.974 175 R HN 0.496 nan 8.270 nan 0.000 0.439 176 I N 3.698 124.294 120.570 0.044 0.000 2.428 176 I HA 0.130 4.248 4.170 -0.087 0.000 0.289 176 I C 0.980 177.158 176.117 0.101 0.000 1.019 176 I CA -0.007 61.362 61.300 0.116 0.000 1.351 176 I CB 1.766 39.888 38.000 0.202 0.000 1.412 176 I HN 0.676 nan 8.210 nan 0.000 0.513 177 T N -0.298 114.328 114.554 0.120 0.000 2.919 177 T HA 0.304 4.602 4.350 -0.087 0.000 0.282 177 T C 0.500 175.270 174.700 0.116 0.000 1.020 177 T CA -0.727 61.425 62.100 0.086 0.000 0.994 177 T CB 1.414 70.312 68.868 0.050 0.000 1.180 177 T HN 0.443 nan 8.240 nan 0.000 0.566 178 D N 0.380 120.824 120.400 0.074 0.000 2.348 178 D HA 0.004 4.592 4.640 -0.087 0.000 0.216 178 D C 1.027 177.375 176.300 0.080 0.000 0.970 178 D CA 0.567 54.608 54.000 0.067 0.000 0.889 178 D CB -0.126 40.678 40.800 0.007 0.000 0.912 178 D HN 0.454 nan 8.370 nan 0.000 0.524 179 N N -0.020 118.738 118.700 0.096 0.000 2.370 179 N HA 0.084 4.772 4.740 -0.087 0.000 0.198 179 N C 0.158 175.825 175.510 0.262 0.000 1.156 179 N CA 0.243 53.374 53.050 0.134 0.000 0.839 179 N CB 0.513 39.033 38.487 0.055 0.000 0.989 179 N HN 0.286 nan 8.380 nan 0.000 0.468 180 M N 0.012 119.795 119.600 0.305 0.000 2.593 180 M HA 0.478 4.906 4.480 -0.087 0.000 0.290 180 M C -1.209 175.312 176.300 0.367 0.000 1.244 180 M CA -1.057 54.425 55.300 0.303 0.000 0.857 180 M CB 2.573 35.381 32.600 0.346 0.000 1.738 180 M HN -0.063 nan 8.290 nan 0.000 0.461 181 F N -0.113 119.905 119.950 0.112 0.000 2.626 181 F HA 0.899 5.374 4.527 -0.087 0.000 0.311 181 F C -0.964 174.702 175.800 -0.224 0.000 1.088 181 F CA -1.390 56.581 58.000 -0.049 0.000 0.949 181 F CB 0.912 39.821 39.000 -0.152 0.000 1.322 181 F HN 0.841 nan 8.300 nan 0.000 0.461 182 c N 1.831 120.285 118.600 -0.243 0.000 2.667 182 c HA 1.026 5.544 4.570 -0.087 0.000 0.323 182 c C -0.552 173.400 174.090 -0.230 0.000 1.214 182 c CA -0.068 55.885 56.329 -0.627 0.000 1.721 182 c CB 0.745 42.464 42.510 -1.318 0.000 2.275 182 c HN 1.563 nan 8.230 nan 0.000 0.491 183 A N 1.650 124.403 122.820 -0.111 0.000 2.488 183 A HA 0.723 4.991 4.320 -0.087 0.000 0.298 183 A C -1.527 176.139 177.584 0.138 0.000 1.044 183 A CA -0.444 51.600 52.037 0.013 0.000 0.693 183 A CB 0.630 19.624 19.000 -0.011 0.000 1.272 183 A HN 0.901 nan 8.150 nan 0.000 0.402 184 Y N 1.754 122.158 120.300 0.173 0.000 2.336 184 Y HA 0.222 4.720 4.550 -0.088 0.000 0.331 184 Y C 1.637 177.645 175.900 0.180 0.000 1.211 184 Y CA -0.120 58.073 58.100 0.154 0.000 1.346 184 Y CB 0.969 39.479 38.460 0.084 0.000 1.271 184 Y HN 0.657 nan 8.280 nan 0.000 0.538 185 K N 1.530 122.149 120.400 0.366 0.000 2.365 185 K HA -0.045 4.223 4.320 -0.087 0.000 0.199 185 K C 0.218 176.919 176.600 0.169 0.000 1.045 185 K CA 0.385 56.847 56.287 0.293 0.000 0.962 185 K CB -0.239 32.401 32.500 0.233 0.000 0.759 185 K HN 0.699 nan 8.250 nan 0.000 0.469 186 K N 0.985 121.175 120.400 -0.349 0.000 2.406 186 K HA -0.274 3.994 4.320 -0.087 0.000 0.443 186 K C 0.458 176.766 176.600 -0.487 0.000 2.139 186 K CA 1.387 57.332 56.287 -0.570 0.000 1.603 186 K CB -0.016 31.809 32.500 -1.124 0.000 0.989 186 K HN 0.418 nan 8.250 nan 0.000 0.477 187 R N -0.440 119.915 120.500 -0.241 0.000 2.929 187 R HA 0.817 5.105 4.340 -0.087 0.000 0.259 187 R C -0.410 176.001 176.300 0.185 0.000 1.141 187 R CA -0.811 55.326 56.100 0.061 0.000 0.991 187 R CB 1.621 31.938 30.300 0.029 0.000 1.287 187 R HN 0.915 nan 8.270 nan 0.000 0.450 188 G N 0.056 108.962 108.800 0.177 0.000 2.317 188 G HA2 0.318 4.226 3.960 -0.087 0.000 0.445 188 G HA3 0.318 4.226 3.960 -0.087 0.000 0.445 188 G C -2.076 172.914 174.900 0.150 0.000 1.486 188 G CA -0.075 45.120 45.100 0.159 0.000 0.991 188 G HN 0.849 nan 8.290 nan 0.000 0.660 189 D N -1.172 119.302 120.400 0.125 0.000 2.926 189 D HA 0.690 5.278 4.640 -0.087 0.000 0.282 189 D C 0.234 176.603 176.300 0.115 0.000 1.201 189 D CA 0.704 54.777 54.000 0.122 0.000 0.735 189 D CB 1.005 41.850 40.800 0.075 0.000 1.257 189 D HN 1.387 nan 8.370 nan 0.000 0.428 190 A N 0.024 122.919 122.820 0.125 0.000 2.259 190 A HA 0.759 5.027 4.320 -0.087 0.000 0.278 190 A C 0.163 177.794 177.584 0.078 0.000 1.107 190 A CA 0.034 52.138 52.037 0.112 0.000 0.828 190 A CB 0.665 19.741 19.000 0.126 0.000 1.111 190 A HN 0.764 nan 8.150 nan 0.000 0.498 191 c N -1.535 117.115 118.600 0.084 0.000 3.258 191 c HA 0.522 5.040 4.570 -0.087 0.000 0.376 191 c C -1.018 173.130 174.090 0.097 0.000 1.869 191 c CA -0.637 55.739 56.329 0.079 0.000 1.189 191 c CB 0.669 43.222 42.510 0.072 0.000 2.230 191 c HN 0.916 nan 8.230 nan 0.000 0.432 192 E N 0.549 120.805 120.200 0.094 0.000 2.442 192 E HA 0.359 4.657 4.350 -0.087 0.000 0.262 192 E C 1.012 177.683 176.600 0.119 0.000 1.004 192 E CA 1.394 57.858 56.400 0.107 0.000 0.928 192 E CB 0.037 29.791 29.700 0.089 0.000 0.937 192 E HN 1.409 nan 8.360 nan 0.000 0.446 193 G N 3.659 112.540 108.800 0.135 0.000 2.299 193 G HA2 -0.289 3.619 3.960 -0.087 0.000 0.237 193 G HA3 -0.289 3.619 3.960 -0.087 0.000 0.237 193 G C 0.709 175.712 174.900 0.173 0.000 1.027 193 G CA 0.309 45.499 45.100 0.150 0.000 0.619 193 G HN 0.521 nan 8.290 nan 0.000 0.513 194 D N 1.149 121.643 120.400 0.156 0.000 2.289 194 D HA 0.155 4.742 4.640 -0.087 0.000 0.207 194 D C 1.477 177.873 176.300 0.160 0.000 0.966 194 D CA 0.856 54.948 54.000 0.153 0.000 0.868 194 D CB -0.056 40.822 40.800 0.129 0.000 0.943 194 D HN 0.400 nan 8.370 nan 0.000 0.514 195 S N -0.539 115.260 115.700 0.166 0.000 2.561 195 S HA 0.249 4.667 4.470 -0.087 0.000 0.294 195 S C 1.571 176.235 174.600 0.106 0.000 1.294 195 S CA 0.874 59.178 58.200 0.174 0.000 1.055 195 S CB 0.860 64.227 63.200 0.278 0.000 0.819 195 S HN 0.488 nan 8.310 nan 0.000 0.503 196 G N 1.896 110.756 108.800 0.099 0.000 2.241 196 G HA2 -0.188 3.720 3.960 -0.087 0.000 0.244 196 G HA3 -0.188 3.720 3.960 -0.087 0.000 0.244 196 G C 0.414 175.408 174.900 0.155 0.000 0.998 196 G CA -0.010 45.141 45.100 0.086 0.000 0.621 196 G HN 1.140 nan 8.290 nan 0.000 0.519 197 G N 0.815 109.722 108.800 0.180 0.000 2.599 197 G HA2 0.620 4.528 3.960 -0.087 0.000 0.264 197 G HA3 0.620 4.528 3.960 -0.087 0.000 0.264 197 G C -2.013 173.028 174.900 0.234 0.000 1.200 197 G CA -0.323 44.895 45.100 0.197 0.000 0.896 197 G HN 0.349 nan 8.290 nan 0.000 0.536 198 P HA 0.278 nan 4.420 nan 0.000 0.282 198 P C -1.433 176.021 177.300 0.257 0.000 1.249 198 P CA -0.434 62.812 63.100 0.243 0.000 0.806 198 P CB 1.458 33.283 31.700 0.209 0.000 0.984 199 F N 4.824 124.845 119.950 0.119 0.000 2.375 199 F HA 0.410 4.886 4.527 -0.086 0.000 0.361 199 F C -0.589 175.261 175.800 0.083 0.000 1.117 199 F CA -0.608 57.409 58.000 0.028 0.000 1.037 199 F CB 0.861 39.761 39.000 -0.166 0.000 1.192 199 F HN 0.187 nan 8.300 nan 0.000 0.452 200 V N 4.192 123.981 119.914 -0.208 0.000 3.046 200 V HA 0.722 4.790 4.120 -0.087 0.000 0.316 200 V C -0.728 175.355 176.094 -0.018 0.000 1.104 200 V CA -0.981 61.323 62.300 0.005 0.000 1.006 200 V CB 2.111 34.012 31.823 0.130 0.000 1.058 200 V HN 0.848 nan 8.190 nan 0.000 0.440 201 M N 2.098 121.768 119.600 0.115 0.000 2.550 201 M HA 0.544 4.972 4.480 -0.087 0.000 0.292 201 M C -0.925 175.284 176.300 -0.152 0.000 1.221 201 M CA -0.574 54.727 55.300 0.001 0.000 0.873 201 M CB 2.807 35.402 32.600 -0.008 0.000 1.727 201 M HN 0.795 nan 8.290 nan 0.000 0.459 202 K N 1.058 121.137 120.400 -0.535 0.000 2.263 202 K HA 0.392 4.659 4.320 -0.087 0.000 0.272 202 K C 0.139 176.501 176.600 -0.398 0.000 1.033 202 K CA -0.174 55.590 56.287 -0.871 0.000 0.884 202 K CB 1.617 33.237 32.500 -1.466 0.000 1.107 202 K HN 0.742 nan 8.250 nan 0.000 0.460 203 S N 3.676 119.255 115.700 -0.202 0.000 2.154 203 S HA -0.159 4.259 4.470 -0.087 0.000 0.154 203 S C 0.856 175.371 174.600 -0.141 0.000 1.392 203 S CA 1.261 59.404 58.200 -0.093 0.000 2.418 203 S CB -0.420 62.833 63.200 0.089 0.000 0.325 203 S HN 1.041 nan 8.310 nan 0.000 0.348 204 N N 0.477 119.172 118.700 -0.008 0.000 2.371 204 N HA -0.392 4.296 4.740 -0.087 0.000 0.235 204 N C -0.022 175.476 175.510 -0.019 0.000 1.326 204 N CA 1.318 54.371 53.050 0.005 0.000 0.785 204 N CB -1.605 36.909 38.487 0.046 0.000 1.235 204 N HN 0.670 nan 8.380 nan 0.000 0.598 205 N N -1.308 117.355 118.700 -0.061 0.000 2.753 205 N HA -0.177 4.511 4.740 -0.087 0.000 0.251 205 N C -0.862 174.559 175.510 -0.148 0.000 1.097 205 N CA 1.491 54.473 53.050 -0.113 0.000 0.786 205 N CB -0.616 37.832 38.487 -0.065 0.000 1.137 205 N HN 0.572 nan 8.380 nan 0.000 0.566 206 R N -0.939 119.476 120.500 -0.143 0.000 2.573 206 R HA 0.427 4.715 4.340 -0.087 0.000 0.272 206 R C -0.481 175.605 176.300 -0.356 0.000 1.009 206 R CA -0.538 55.439 56.100 -0.206 0.000 1.059 206 R CB 0.692 30.811 30.300 -0.300 0.000 1.112 206 R HN 0.093 nan 8.270 nan 0.000 0.517 207 W N 1.330 122.453 121.300 -0.295 0.000 2.351 207 W HA 0.294 4.906 4.660 -0.080 0.000 0.311 207 W C -0.518 175.660 176.519 -0.568 0.000 1.168 207 W CA 0.013 57.166 57.345 -0.321 0.000 1.200 207 W CB 0.555 29.808 29.460 -0.344 0.000 1.221 207 W HN 0.386 nan 8.180 nan 0.000 0.519 208 Y N 1.129 121.399 120.300 -0.050 0.000 2.446 208 Y HA 0.232 4.731 4.550 -0.086 0.000 0.345 208 Y C 0.119 175.983 175.900 -0.059 0.000 0.984 208 Y CA -1.357 56.695 58.100 -0.080 0.000 1.058 208 Y CB 1.910 40.335 38.460 -0.058 0.000 1.220 208 Y HN 0.302 nan 8.280 nan 0.000 0.455 209 Q N 3.306 123.160 119.800 0.090 0.000 2.377 209 Q HA 0.206 4.494 4.340 -0.087 0.000 0.249 209 Q C 0.017 176.147 176.000 0.216 0.000 1.005 209 Q CA -0.415 55.453 55.803 0.108 0.000 0.912 209 Q CB 0.602 29.373 28.738 0.056 0.000 1.223 209 Q HN 0.748 nan 8.270 nan 0.000 0.459 210 M N 1.841 121.607 119.600 0.276 0.000 2.435 210 M HA 0.262 4.690 4.480 -0.087 0.000 0.265 210 M C 0.765 177.298 176.300 0.389 0.000 1.104 210 M CA 0.584 56.039 55.300 0.258 0.000 1.140 210 M CB -0.082 32.619 32.600 0.168 0.000 1.372 210 M HN 0.567 nan 8.290 nan 0.000 0.456 211 G N 0.022 109.123 108.800 0.502 0.000 2.708 211 G HA2 0.726 4.634 3.960 -0.087 0.000 0.289 211 G HA3 0.726 4.634 3.960 -0.087 0.000 0.289 211 G C -1.497 173.618 174.900 0.358 0.000 1.416 211 G CA -0.634 44.726 45.100 0.433 0.000 0.829 211 G HN 0.123 nan 8.290 nan 0.000 0.480 212 I N 0.513 121.263 120.570 0.300 0.000 2.498 212 I HA 0.268 4.386 4.170 -0.087 0.000 0.290 212 I C -0.034 176.262 176.117 0.299 0.000 1.032 212 I CA -1.087 60.386 61.300 0.290 0.000 1.073 212 I CB 2.379 40.511 38.000 0.220 0.000 1.251 212 I HN 0.129 nan 8.210 nan 0.000 0.426 213 V N 5.111 125.214 119.914 0.315 0.000 2.475 213 V HA -0.053 4.015 4.120 -0.087 0.000 0.292 213 V C 0.930 177.074 176.094 0.084 0.000 1.003 213 V CA 0.790 63.167 62.300 0.128 0.000 1.120 213 V CB 0.671 32.607 31.823 0.189 0.000 0.937 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.449 121.109 115.700 -0.066 0.000 2.877 214 S HA 0.311 4.729 4.470 -0.087 0.000 0.230 214 S C 0.060 174.812 174.600 0.252 0.000 0.999 214 S CA 0.039 58.350 58.200 0.185 0.000 0.866 214 S CB 0.469 63.788 63.200 0.199 0.000 0.819 214 S HN 0.874 nan 8.310 nan 0.000 0.607 215 W N -0.373 120.881 121.300 -0.078 0.000 3.005 215 W HA 0.627 5.235 4.660 -0.087 0.000 0.343 215 W C -0.619 175.896 176.519 -0.006 0.000 1.243 215 W CA -0.592 56.706 57.345 -0.078 0.000 1.186 215 W CB 0.343 29.725 29.460 -0.129 0.000 1.453 215 W HN 0.488 nan 8.180 nan 0.000 0.575 216 G N 0.446 109.417 108.800 0.285 0.000 2.523 216 G HA2 0.469 4.377 3.960 -0.087 0.000 0.291 216 G HA3 0.469 4.377 3.960 -0.087 0.000 0.291 216 G C -1.997 173.063 174.900 0.266 0.000 1.450 216 G CA -0.875 44.324 45.100 0.165 0.000 0.790 216 G HN 0.496 nan 8.290 nan 0.000 0.496 220 c N 0.849 119.472 118.600 0.037 0.000 3.246 220 c HA 0.773 5.291 4.570 -0.087 0.000 0.204 220 c C 0.080 174.185 174.090 0.024 0.000 1.879 220 c CA -0.593 55.757 56.329 0.035 0.000 1.318 220 c CB -1.319 41.217 42.510 0.045 0.000 2.288 220 c HN 0.590 nan 8.230 nan 0.000 0.530 221 R N 0.180 120.665 120.500 -0.025 0.000 3.329 221 R HA 0.131 4.419 4.340 -0.087 0.000 0.251 221 R C -2.128 174.129 176.300 -0.072 0.000 1.023 221 R CA -0.597 55.485 56.100 -0.030 0.000 1.009 221 R CB 0.938 31.229 30.300 -0.015 0.000 1.250 221 R HN 0.236 nan 8.270 nan 0.000 0.518 222 D N 0.142 120.510 120.400 -0.053 0.000 2.414 222 D HA 0.310 4.898 4.640 -0.087 0.000 0.242 222 D C 1.286 177.530 176.300 -0.094 0.000 1.129 222 D CA 1.969 55.927 54.000 -0.069 0.000 0.885 222 D CB 0.654 41.438 40.800 -0.026 0.000 1.198 222 D HN 0.740 nan 8.370 nan 0.000 0.437 223 G N 1.011 109.718 108.800 -0.155 0.000 2.168 223 G HA2 -0.261 3.647 3.960 -0.087 0.000 0.263 223 G HA3 -0.261 3.647 3.960 -0.087 0.000 0.263 223 G C 0.234 175.007 174.900 -0.212 0.000 0.977 223 G CA 0.194 45.222 45.100 -0.120 0.000 0.659 223 G HN 0.364 nan 8.290 nan 0.000 0.533 224 K N -0.851 119.307 120.400 -0.404 0.000 2.340 224 K HA 0.789 5.057 4.320 -0.087 0.000 0.244 224 K C -0.837 175.360 176.600 -0.672 0.000 0.973 224 K CA -0.666 55.451 56.287 -0.283 0.000 0.828 224 K CB 1.728 34.182 32.500 -0.076 0.000 1.226 224 K HN 0.183 nan 8.250 nan 0.000 0.437 225 Y N -1.617 118.680 120.300 -0.005 0.000 2.588 225 Y HA 0.429 4.927 4.550 -0.087 0.000 0.343 225 Y C 0.688 176.430 175.900 -0.264 0.000 1.065 225 Y CA -1.154 56.859 58.100 -0.146 0.000 1.038 225 Y CB 1.909 40.205 38.460 -0.274 0.000 1.297 225 Y HN 0.679 nan 8.280 nan 0.000 0.467 226 G N 0.923 109.635 108.800 -0.148 0.000 2.415 226 G HA2 0.473 4.381 3.960 -0.087 0.000 0.269 226 G HA3 0.473 4.381 3.960 -0.087 0.000 0.269 226 G C -1.490 172.926 174.900 -0.806 0.000 1.209 226 G CA -0.144 44.740 45.100 -0.359 0.000 0.835 226 G HN 0.313 nan 8.290 nan 0.000 0.534 227 F N 0.538 119.889 119.950 -0.998 0.000 2.443 227 F HA 0.550 5.025 4.527 -0.087 0.000 0.335 227 F C -0.395 174.699 175.800 -1.177 0.000 1.104 227 F CA -0.379 56.966 58.000 -1.092 0.000 1.013 227 F CB 2.003 39.986 39.000 -1.695 0.000 1.136 227 F HN 0.335 nan 8.300 nan 0.000 0.470 228 Y N 0.080 119.995 120.300 -0.641 0.000 2.462 228 Y HA 0.390 4.887 4.550 -0.088 0.000 0.346 228 Y C 0.172 175.787 175.900 -0.475 0.000 0.976 228 Y CA -1.329 56.369 58.100 -0.670 0.000 1.044 228 Y CB 1.761 39.433 38.460 -1.313 0.000 1.230 228 Y HN 0.411 nan 8.280 nan 0.000 0.455 229 T N 2.700 117.250 114.554 -0.008 0.000 2.888 229 T HA -0.048 4.250 4.350 -0.087 0.000 0.301 229 T C -0.221 174.624 174.700 0.241 0.000 1.001 229 T CA -0.014 62.168 62.100 0.137 0.000 1.147 229 T CB -0.149 68.824 68.868 0.175 0.000 0.931 229 T HN 0.454 nan 8.240 nan 0.000 0.541 230 H N 4.302 123.527 119.070 0.258 0.000 3.067 230 H HA 0.177 4.681 4.556 -0.086 0.000 0.265 230 H C 0.991 176.489 175.328 0.284 0.000 1.234 230 H CA -0.543 55.742 56.048 0.396 0.000 1.452 230 H CB 0.023 29.979 29.762 0.324 0.000 1.527 230 H HN 0.385 nan 8.280 nan 0.000 0.486 231 V N 6.020 126.208 119.914 0.457 0.000 2.295 231 V HA -0.284 3.784 4.120 -0.087 0.000 0.246 231 V C 2.218 178.533 176.094 0.368 0.000 1.049 231 V CA 1.840 64.359 62.300 0.365 0.000 1.024 231 V CB -0.888 31.121 31.823 0.310 0.000 0.648 231 V HN 0.597 nan 8.190 nan 0.000 0.447 232 F N 1.269 121.424 119.950 0.342 0.000 2.126 232 F HA -0.154 4.321 4.527 -0.087 0.000 0.299 232 F C 2.588 178.487 175.800 0.166 0.000 1.096 232 F CA 1.602 59.744 58.000 0.235 0.000 1.255 232 F CB -0.332 38.793 39.000 0.209 0.000 0.997 232 F HN -0.047 nan 8.300 nan 0.000 0.479 233 R N 0.386 120.859 120.500 -0.044 0.000 2.159 233 R HA -0.081 4.207 4.340 -0.087 0.000 0.237 233 R C 1.775 177.982 176.300 -0.156 0.000 1.131 233 R CA 1.253 57.194 56.100 -0.264 0.000 0.982 233 R CB -0.776 29.353 30.300 -0.285 0.000 0.868 233 R HN 0.385 nan 8.270 nan 0.000 0.453 234 L N 0.139 121.362 121.223 -0.000 0.000 2.700 234 L HA 0.164 4.452 4.340 -0.087 0.000 0.234 234 L C 2.032 178.995 176.870 0.156 0.000 1.156 234 L CA -0.074 54.835 54.840 0.116 0.000 0.946 234 L CB 0.055 42.224 42.059 0.184 0.000 1.216 234 L HN -0.020 nan 8.230 nan 0.000 0.493 235 K N 1.676 122.063 120.400 -0.022 0.000 2.147 235 K HA -0.181 4.087 4.320 -0.087 0.000 0.205 235 K C 2.050 178.644 176.600 -0.010 0.000 1.049 235 K CA 1.377 57.659 56.287 -0.010 0.000 0.936 235 K CB 0.208 32.660 32.500 -0.081 0.000 0.722 235 K HN 0.400 nan 8.250 nan 0.000 0.446 236 K N -0.775 119.604 120.400 -0.034 0.000 2.063 236 K HA -0.216 4.052 4.320 -0.087 0.000 0.208 236 K C 1.972 178.598 176.600 0.044 0.000 1.048 236 K CA 1.642 57.923 56.287 -0.009 0.000 0.928 236 K CB -0.722 31.776 32.500 -0.003 0.000 0.713 236 K HN 0.246 nan 8.250 nan 0.000 0.442 237 W N 2.131 123.408 121.300 -0.038 0.000 2.381 237 W HA 0.007 4.614 4.660 -0.088 0.000 0.301 237 W C 1.669 178.145 176.519 -0.071 0.000 1.205 237 W CA 1.127 58.445 57.345 -0.045 0.000 1.285 237 W CB -0.156 29.312 29.460 0.013 0.000 1.133 237 W HN -0.053 nan 8.180 nan 0.000 0.521 238 I N 0.719 121.218 120.570 -0.120 0.000 2.127 238 I HA -0.415 3.703 4.170 -0.087 0.000 0.241 238 I C 2.602 178.452 176.117 -0.445 0.000 1.075 238 I CA 2.008 63.087 61.300 -0.368 0.000 1.334 238 I CB -0.841 37.109 38.000 -0.084 0.000 1.040 238 I HN 0.087 nan 8.210 nan 0.000 0.405 239 Q N 0.455 120.097 119.800 -0.263 0.000 2.061 239 Q HA -0.292 3.996 4.340 -0.087 0.000 0.204 239 Q C 2.271 178.092 176.000 -0.297 0.000 0.984 239 Q CA 1.768 57.427 55.803 -0.240 0.000 0.846 239 Q CB -0.261 28.398 28.738 -0.130 0.000 0.902 239 Q HN 0.398 nan 8.270 nan 0.000 0.421 240 K N 0.421 120.644 120.400 -0.294 0.000 2.020 240 K HA -0.183 4.085 4.320 -0.087 0.000 0.212 240 K C 2.016 178.375 176.600 -0.401 0.000 1.050 240 K CA 1.523 57.633 56.287 -0.293 0.000 0.929 240 K CB -0.063 32.300 32.500 -0.227 0.000 0.714 240 K HN 0.031 nan 8.250 nan 0.000 0.443 241 V N 1.367 120.933 119.914 -0.580 0.000 2.343 241 V HA -0.253 3.815 4.120 -0.087 0.000 0.247 241 V C 2.227 178.013 176.094 -0.513 0.000 1.051 241 V CA 1.720 63.684 62.300 -0.560 0.000 1.036 241 V CB -0.314 30.914 31.823 -0.991 0.000 0.654 241 V HN 0.322 nan 8.190 nan 0.000 0.451 242 I N 1.315 121.481 120.570 -0.673 0.000 2.163 242 I HA -0.216 3.902 4.170 -0.087 0.000 0.240 242 I C 2.232 178.180 176.117 -0.282 0.000 1.081 242 I CA 2.004 62.906 61.300 -0.662 0.000 1.353 242 I CB -0.527 37.006 38.000 -0.778 0.000 1.054 242 I HN 0.511 nan 8.210 nan 0.000 0.407 243 D N -0.284 119.958 120.400 -0.263 0.000 2.348 243 D HA -0.220 4.368 4.640 -0.087 0.000 0.216 243 D C 1.963 178.129 176.300 -0.223 0.000 0.970 243 D CA 0.628 54.522 54.000 -0.177 0.000 0.889 243 D CB -0.335 40.380 40.800 -0.142 0.000 0.912 243 D HN 0.375 nan 8.370 nan 0.000 0.524 244 Q N -1.173 118.400 119.800 -0.377 0.000 2.302 244 Q HA 0.061 4.349 4.340 -0.087 0.000 0.202 244 Q C 0.390 175.942 176.000 -0.747 0.000 0.936 244 Q CA 0.586 56.008 55.803 -0.636 0.000 0.886 244 Q CB 0.159 28.314 28.738 -0.972 0.000 0.986 244 Q HN 0.348 nan 8.270 nan 0.000 0.487 245 F N -0.895 119.026 119.950 -0.050 0.000 2.706 245 F HA 0.433 4.908 4.527 -0.087 0.000 0.313 245 F C 0.733 176.689 175.800 0.260 0.000 1.096 245 F CA 0.378 58.438 58.000 0.101 0.000 1.219 245 F CB 1.489 40.537 39.000 0.079 0.000 1.051 245 F HN 0.070 nan 8.300 nan 0.000 0.568 246 G N 0.000 109.013 108.800 0.354 0.000 5.446 246 G HA2 0.000 3.908 3.960 -0.087 0.000 0.244 246 G HA3 0.000 3.908 3.960 -0.087 0.000 0.244 246 G CA 0.000 45.319 45.100 0.366 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925