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 1toc_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.133 176.117 0.026 0.000 1.063 16 I CA 0.000 61.314 61.300 0.023 0.000 1.566 16 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 17 V N 6.924 126.868 119.914 0.050 0.000 2.479 17 V HA 0.191 4.312 4.120 0.001 0.000 0.281 17 V C 1.108 177.227 176.094 0.042 0.000 1.031 17 V CA 0.187 62.516 62.300 0.047 0.000 1.038 17 V CB 0.124 31.985 31.823 0.062 0.000 0.981 17 V HN 0.893 nan 8.190 nan 0.000 0.478 18 E N 1.391 121.606 120.200 0.024 0.000 3.286 18 E HA -0.185 4.166 4.350 0.001 0.000 0.292 18 E C 0.813 177.422 176.600 0.014 0.000 0.928 18 E CA 1.099 57.509 56.400 0.017 0.000 0.982 18 E CB -1.601 28.111 29.700 0.021 0.000 1.500 18 E HN 0.966 nan 8.360 nan 0.000 0.441 19 G N 0.348 109.153 108.800 0.009 0.000 2.504 19 G HA2 0.447 4.408 3.960 0.001 0.000 0.257 19 G HA3 0.447 4.408 3.960 0.001 0.000 0.257 19 G C 0.223 175.112 174.900 -0.017 0.000 1.451 19 G CA 0.436 45.534 45.100 -0.002 0.000 1.059 19 G HN 0.184 nan 8.290 nan 0.000 0.550 20 Q N -1.617 118.163 119.800 -0.034 0.000 2.534 20 Q HA 0.321 4.662 4.340 0.001 0.000 0.290 20 Q C -1.816 174.149 176.000 -0.059 0.000 0.991 20 Q CA -1.016 54.766 55.803 -0.036 0.000 0.783 20 Q CB 1.360 30.086 28.738 -0.021 0.000 1.470 20 Q HN 0.338 nan 8.270 nan 0.000 0.406 21 D N 0.983 121.355 120.400 -0.048 0.000 2.533 21 D HA 0.215 4.856 4.640 0.001 0.000 0.236 21 D C -0.507 175.756 176.300 -0.062 0.000 1.137 21 D CA 0.727 54.692 54.000 -0.059 0.000 0.867 21 D CB 0.909 41.702 40.800 -0.011 0.000 1.170 21 D HN 0.605 nan 8.370 nan 0.000 0.474 22 A N 3.435 126.183 122.820 -0.121 0.000 2.331 22 A HA 0.210 4.531 4.320 0.001 0.000 0.283 22 A C 0.398 178.006 177.584 0.040 0.000 1.142 22 A CA -0.578 51.398 52.037 -0.101 0.000 0.812 22 A CB 0.532 19.406 19.000 -0.210 0.000 1.074 22 A HN 0.492 nan 8.150 nan 0.000 0.497 23 E N 0.990 121.213 120.200 0.038 0.000 2.413 23 E HA 0.190 4.541 4.350 0.001 0.000 0.263 23 E C -0.340 176.335 176.600 0.126 0.000 1.015 23 E CA -0.269 56.178 56.400 0.078 0.000 0.916 23 E CB 0.684 30.388 29.700 0.007 0.000 0.947 23 E HN 0.420 nan 8.360 nan 0.000 0.440 24 V N 3.162 123.129 119.914 0.089 0.000 2.584 24 V HA 0.019 4.140 4.120 0.001 0.000 0.303 24 V C 1.443 177.536 176.094 -0.002 0.000 1.035 24 V CA 1.952 64.251 62.300 -0.001 0.000 1.172 24 V CB 0.143 31.896 31.823 -0.116 0.000 0.896 24 V HN 1.076 nan 8.190 nan 0.000 0.486 25 G N 4.096 112.922 108.800 0.042 0.000 2.179 25 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 25 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 25 G C 0.626 175.381 174.900 -0.242 0.000 0.977 25 G CA 0.472 45.480 45.100 -0.152 0.000 0.641 25 G HN 0.895 nan 8.290 nan 0.000 0.533 26 L N 1.676 122.787 121.223 -0.186 0.000 2.127 26 L HA 0.097 4.438 4.340 0.001 0.000 0.211 26 L C 0.723 177.295 176.870 -0.497 0.000 1.089 26 L CA 1.150 55.828 54.840 -0.271 0.000 0.757 26 L CB 0.432 42.383 42.059 -0.180 0.000 0.899 26 L HN -0.176 nan 8.230 nan 0.000 0.434 27 S N 0.518 115.899 115.700 -0.531 0.000 2.112 27 S HA 0.514 4.985 4.470 0.001 0.000 0.151 27 S C -1.616 172.422 174.600 -0.936 0.000 1.723 27 S CA -1.188 56.469 58.200 -0.905 0.000 1.263 27 S CB -0.109 62.801 63.200 -0.484 0.000 1.194 27 S HN -0.109 nan 8.310 nan 0.000 0.419 28 P HA -0.033 nan 4.420 nan 0.000 0.229 28 P C 0.605 177.744 177.300 -0.267 0.000 1.150 28 P CA 0.693 63.497 63.100 -0.493 0.000 0.765 28 P CB -0.215 31.259 31.700 -0.375 0.000 0.783 29 W N -1.483 119.832 121.300 0.025 0.000 3.211 29 W HA 0.437 5.098 4.660 0.001 0.000 0.292 29 W C 0.643 177.195 176.519 0.054 0.000 1.268 29 W CA -0.702 56.664 57.345 0.036 0.000 1.702 29 W CB -1.492 27.979 29.460 0.018 0.000 1.092 29 W HN -0.203 nan 8.180 nan 0.000 0.643 30 Q N 1.823 121.733 119.800 0.183 0.000 2.315 30 Q HA 0.259 4.600 4.340 0.001 0.000 0.289 30 Q C -0.818 175.343 176.000 0.268 0.000 1.044 30 Q CA 0.495 56.431 55.803 0.222 0.000 0.920 30 Q CB 0.907 29.692 28.738 0.079 0.000 1.214 30 Q HN 0.106 nan 8.270 nan 0.000 0.392 31 V N 6.046 126.140 119.914 0.301 0.000 2.462 31 V HA 0.229 4.350 4.120 0.001 0.000 0.288 31 V C -0.321 175.944 176.094 0.286 0.000 1.020 31 V CA -0.618 61.835 62.300 0.256 0.000 0.857 31 V CB 1.417 33.358 31.823 0.197 0.000 1.013 31 V HN 0.929 nan 8.190 nan 0.000 0.431 32 M N 5.645 125.401 119.600 0.259 0.000 2.245 32 M HA 0.331 4.812 4.480 0.001 0.000 0.344 32 M C -0.836 175.558 176.300 0.157 0.000 1.170 32 M CA 0.061 55.468 55.300 0.180 0.000 1.135 32 M CB 0.594 33.145 32.600 -0.081 0.000 1.574 32 M HN 0.522 nan 8.290 nan 0.000 0.452 33 L N 7.069 128.381 121.223 0.148 0.000 2.283 33 L HA 0.416 4.757 4.340 0.001 0.000 0.281 33 L C -1.716 175.231 176.870 0.129 0.000 1.033 33 L CA -0.110 54.806 54.840 0.127 0.000 0.848 33 L CB 0.324 42.440 42.059 0.096 0.000 1.226 33 L HN 0.761 nan 8.230 nan 0.000 0.429 34 F N 5.042 124.985 119.950 -0.011 0.000 2.378 34 F HA 0.494 5.021 4.527 0.002 0.000 0.325 34 F C 0.511 176.301 175.800 -0.016 0.000 1.097 34 F CA -0.348 57.637 58.000 -0.025 0.000 1.079 34 F CB 0.939 39.915 39.000 -0.039 0.000 1.240 34 F HN 0.521 nan 8.300 nan 0.000 0.519 35 R N 3.631 124.133 120.500 0.004 0.000 2.393 35 R HA 0.271 4.612 4.340 0.001 0.000 0.315 35 R C 0.555 176.962 176.300 0.180 0.000 0.952 35 R CA -0.557 55.573 56.100 0.050 0.000 0.842 35 R CB 1.278 31.529 30.300 -0.082 0.000 1.163 35 R HN 0.763 nan 8.270 nan 0.000 0.450 36 K N 2.368 122.868 120.400 0.168 0.000 2.374 36 K HA -0.101 4.220 4.320 0.001 0.000 0.202 36 K C -1.401 175.262 176.600 0.105 0.000 1.044 36 K CA 0.821 57.191 56.287 0.139 0.000 0.933 36 K CB -0.924 31.617 32.500 0.068 0.000 0.745 36 K HN 0.506 nan 8.250 nan 0.000 0.474 37 P HA -0.065 nan 4.420 nan 0.000 0.269 37 P C -0.249 177.052 177.300 0.000 0.000 1.205 37 P CA 0.304 63.406 63.100 0.003 0.000 0.780 37 P CB 0.427 32.118 31.700 -0.015 0.000 0.858 38 Q N 1.774 121.608 119.800 0.056 0.000 2.489 38 Q HA 0.058 4.399 4.340 0.001 0.000 0.231 38 Q C 0.047 175.920 176.000 -0.213 0.000 1.273 38 Q CA 0.143 56.054 55.803 0.179 0.000 0.898 38 Q CB -0.060 28.887 28.738 0.349 0.000 1.545 38 Q HN 0.062 nan 8.270 nan 0.000 0.538 39 E N 0.834 120.678 120.200 -0.593 0.000 2.431 39 E HA 0.212 4.563 4.350 0.001 0.000 0.268 39 E C -0.778 175.282 176.600 -0.901 0.000 0.953 39 E CA -1.139 54.892 56.400 -0.615 0.000 0.810 39 E CB 0.542 30.079 29.700 -0.272 0.000 1.369 39 E HN -0.228 nan 8.360 nan 0.000 0.440 40 L N 1.906 122.826 121.223 -0.505 0.000 2.264 40 L HA 0.356 4.697 4.340 0.001 0.000 0.289 40 L C 0.378 177.149 176.870 -0.164 0.000 1.044 40 L CA -0.627 54.009 54.840 -0.339 0.000 0.807 40 L CB 0.191 42.137 42.059 -0.188 0.000 1.192 40 L HN 0.127 nan 8.230 nan 0.000 0.425 41 L N 4.132 125.286 121.223 -0.114 0.000 2.286 41 L HA 0.314 4.655 4.340 0.001 0.000 0.203 41 L C 0.647 177.524 176.870 0.012 0.000 1.068 41 L CA 0.992 55.806 54.840 -0.043 0.000 0.811 41 L CB 0.043 42.078 42.059 -0.039 0.000 0.989 41 L HN 0.821 nan 8.230 nan 0.000 0.467 42 c N -3.348 115.279 118.600 0.046 0.000 3.094 42 c HA 0.788 5.359 4.570 0.001 0.000 0.351 42 c C 0.175 174.363 174.090 0.162 0.000 4.319 42 c CA -0.343 56.040 56.329 0.090 0.000 1.325 42 c CB 0.983 43.523 42.510 0.050 0.000 4.843 42 c HN 0.380 nan 8.230 nan 0.000 0.432 43 G N -0.513 108.390 108.800 0.172 0.000 2.608 43 G HA2 0.900 4.861 3.960 0.001 0.000 0.291 43 G HA3 0.900 4.861 3.960 0.001 0.000 0.291 43 G C -1.662 173.351 174.900 0.188 0.000 1.425 43 G CA 0.463 45.704 45.100 0.234 0.000 0.787 43 G HN 1.929 nan 8.290 nan 0.000 0.484 44 A N -0.737 122.206 122.820 0.205 0.000 2.522 44 A HA 0.857 5.177 4.320 0.001 0.000 0.291 44 A C -0.338 177.367 177.584 0.201 0.000 1.039 44 A CA 0.240 52.384 52.037 0.179 0.000 0.643 44 A CB 0.685 19.781 19.000 0.160 0.000 1.310 44 A HN 2.303 nan 8.150 nan 0.000 0.436 45 S N -0.354 115.454 115.700 0.181 0.000 2.549 45 S HA 0.723 5.194 4.470 0.001 0.000 0.297 45 S C -0.531 174.187 174.600 0.197 0.000 1.115 45 S CA -0.565 57.755 58.200 0.200 0.000 1.059 45 S CB 1.398 64.657 63.200 0.098 0.000 1.046 45 S HN 1.418 nan 8.310 nan 0.000 0.506 46 L N 3.559 124.927 121.223 0.242 0.000 2.270 46 L HA 0.441 4.782 4.340 0.001 0.000 0.286 46 L C 0.881 177.851 176.870 0.166 0.000 1.059 46 L CA -0.801 54.157 54.840 0.196 0.000 0.839 46 L CB 0.207 42.378 42.059 0.187 0.000 1.221 46 L HN 0.890 nan 8.230 nan 0.000 0.431 47 I N 0.925 121.581 120.570 0.142 0.000 3.111 47 I HA 0.153 4.324 4.170 0.001 0.000 0.272 47 I C 0.378 176.555 176.117 0.101 0.000 1.268 47 I CA 0.173 61.532 61.300 0.099 0.000 1.467 47 I CB -0.376 37.667 38.000 0.073 0.000 1.087 47 I HN 0.597 nan 8.210 nan 0.000 0.467 48 S N 0.353 116.131 115.700 0.129 0.000 2.608 48 S HA 0.039 4.510 4.470 0.001 0.000 0.285 48 S C 0.298 174.952 174.600 0.090 0.000 1.108 48 S CA -0.286 57.977 58.200 0.104 0.000 0.858 48 S CB 0.865 64.165 63.200 0.166 0.000 1.077 48 S HN 0.365 nan 8.310 nan 0.000 0.450 49 D N 1.669 122.087 120.400 0.031 0.000 2.254 49 D HA -0.272 4.369 4.640 0.001 0.000 0.201 49 D C 1.348 177.643 176.300 -0.007 0.000 0.998 49 D CA 1.617 55.621 54.000 0.007 0.000 0.885 49 D CB -0.135 40.659 40.800 -0.010 0.000 0.915 49 D HN 0.497 nan 8.370 nan 0.000 0.460 50 R N -0.722 119.775 120.500 -0.005 0.000 2.064 50 R HA 0.127 4.468 4.340 0.001 0.000 0.221 50 R C 0.296 176.469 176.300 -0.212 0.000 1.136 50 R CA 0.624 56.634 56.100 -0.149 0.000 0.980 50 R CB -0.127 30.056 30.300 -0.194 0.000 0.876 50 R HN 0.161 nan 8.270 nan 0.000 0.437 51 W N -0.683 120.614 121.300 -0.005 0.000 2.436 51 W HA 0.555 5.216 4.660 0.001 0.000 0.347 51 W C -0.836 175.693 176.519 0.018 0.000 1.136 51 W CA -0.760 56.584 57.345 -0.002 0.000 1.286 51 W CB 1.315 30.772 29.460 -0.005 0.000 1.253 51 W HN -0.321 nan 8.180 nan 0.000 0.617 52 V N 3.481 123.614 119.914 0.365 0.000 2.638 52 V HA 0.351 4.472 4.120 0.001 0.000 0.306 52 V C -1.161 175.071 176.094 0.229 0.000 1.052 52 V CA -1.054 61.386 62.300 0.234 0.000 0.885 52 V CB 1.653 33.575 31.823 0.166 0.000 0.999 52 V HN 0.308 nan 8.190 nan 0.000 0.424 53 L N 4.952 126.281 121.223 0.178 0.000 2.287 53 L HA 0.849 5.190 4.340 0.001 0.000 0.287 53 L C -0.133 176.829 176.870 0.154 0.000 1.022 53 L CA 0.925 55.860 54.840 0.157 0.000 0.814 53 L CB 1.401 43.536 42.059 0.127 0.000 1.217 53 L HN 0.787 nan 8.230 nan 0.000 0.420 54 T N 3.340 117.986 114.554 0.153 0.000 2.838 54 T HA 0.828 5.179 4.350 0.001 0.000 0.292 54 T C -1.095 173.674 174.700 0.116 0.000 1.113 54 T CA -0.153 62.024 62.100 0.128 0.000 1.008 54 T CB 1.451 70.380 68.868 0.103 0.000 1.259 54 T HN 0.853 nan 8.240 nan 0.000 0.520 55 A N 1.309 124.183 122.820 0.089 0.000 2.309 55 A HA 0.665 4.986 4.320 0.001 0.000 0.290 55 A C 1.524 179.094 177.584 -0.023 0.000 1.206 55 A CA 0.239 52.327 52.037 0.085 0.000 0.850 55 A CB -0.073 19.028 19.000 0.169 0.000 1.118 55 A HN 1.153 nan 8.150 nan 0.000 0.523 56 A N 2.372 125.139 122.820 -0.089 0.000 1.881 56 A HA -0.284 4.037 4.320 0.001 0.000 0.219 56 A C 1.944 179.388 177.584 -0.232 0.000 1.215 56 A CA 2.188 54.055 52.037 -0.284 0.000 0.648 56 A CB -1.289 17.259 19.000 -0.753 0.000 0.832 56 A HN 1.254 nan 8.150 nan 0.000 0.455 57 H N -1.080 117.936 119.070 -0.090 0.000 2.539 57 H HA -0.145 4.412 4.556 0.001 0.000 0.292 57 H C 1.904 177.280 175.328 0.080 0.000 1.069 57 H CA 1.484 57.615 56.048 0.138 0.000 1.244 57 H CB -1.058 28.864 29.762 0.267 0.000 1.365 57 H HN 0.444 nan 8.280 nan 0.000 0.575 58 c N 0.924 119.190 118.600 -0.557 0.000 2.422 58 c HA 0.075 4.646 4.570 0.001 0.000 0.279 58 c C 1.702 175.698 174.090 -0.156 0.000 1.305 58 c CA 0.231 56.322 56.329 -0.397 0.000 1.757 58 c CB -0.719 41.657 42.510 -0.223 0.000 1.962 58 c HN 0.384 nan 8.230 nan 0.000 0.499 59 L N -0.936 120.227 121.223 -0.101 0.000 2.347 59 L HA 0.494 4.835 4.340 0.001 0.000 0.268 59 L C 0.419 177.269 176.870 -0.034 0.000 1.019 59 L CA -0.264 54.547 54.840 -0.047 0.000 0.806 59 L CB 0.502 42.546 42.059 -0.024 0.000 1.339 59 L HN -0.024 nan 8.230 nan 0.000 0.463 60 T N -1.259 113.296 114.554 0.001 0.000 2.944 60 T HA 0.153 4.504 4.350 0.001 0.000 0.284 60 T C 1.249 175.950 174.700 0.001 0.000 1.010 60 T CA -1.083 61.019 62.100 0.004 0.000 1.025 60 T CB 0.978 69.849 68.868 0.005 0.000 1.079 60 T HN -0.051 nan 8.240 nan 0.000 0.516 61 V N 1.643 121.554 119.914 -0.004 0.000 2.660 61 V HA -0.065 4.056 4.120 0.001 0.000 0.257 61 V C 0.648 176.738 176.094 -0.007 0.000 1.088 61 V CA 1.040 63.333 62.300 -0.012 0.000 1.106 61 V CB -0.921 30.886 31.823 -0.026 0.000 0.686 61 V HN 0.093 nan 8.190 nan 0.000 0.481 62 D N 0.689 121.088 120.400 -0.003 0.000 2.676 62 D HA 0.189 4.830 4.640 0.001 0.000 0.239 62 D C 0.268 176.572 176.300 0.006 0.000 1.213 62 D CA 0.731 54.730 54.000 -0.001 0.000 0.835 62 D CB 0.527 41.327 40.800 -0.001 0.000 1.009 62 D HN 0.767 nan 8.370 nan 0.000 0.479 63 D N -1.408 118.999 120.400 0.012 0.000 2.042 63 D HA 0.092 4.733 4.640 0.001 0.000 0.351 63 D C 0.326 176.650 176.300 0.039 0.000 1.053 63 D CA -0.194 53.819 54.000 0.022 0.000 0.903 63 D CB 0.825 41.633 40.800 0.013 0.000 1.749 63 D HN 0.024 nan 8.370 nan 0.000 0.537 64 L N 2.198 123.440 121.223 0.033 0.000 2.326 64 L HA 0.486 4.827 4.340 0.001 0.000 0.278 64 L C -0.480 176.423 176.870 0.056 0.000 1.092 64 L CA -0.305 54.566 54.840 0.051 0.000 0.810 64 L CB 1.347 43.427 42.059 0.035 0.000 1.153 64 L HN 0.015 nan 8.230 nan 0.000 0.439 65 L N 3.213 124.496 121.223 0.099 0.000 2.354 65 L HA 0.564 4.905 4.340 0.001 0.000 0.269 65 L C -0.850 176.074 176.870 0.089 0.000 1.005 65 L CA -0.774 54.107 54.840 0.068 0.000 0.819 65 L CB 2.857 44.949 42.059 0.055 0.000 1.311 65 L HN 0.261 nan 8.230 nan 0.000 0.423 66 V N 3.823 123.762 119.914 0.041 0.000 2.304 66 V HA 0.377 4.498 4.120 0.001 0.000 0.278 66 V C -0.095 176.014 176.094 0.024 0.000 1.018 66 V CA -0.593 61.740 62.300 0.055 0.000 0.814 66 V CB 1.339 33.190 31.823 0.047 0.000 1.021 66 V HN 0.663 nan 8.190 nan 0.000 0.440 67 R N 5.275 125.788 120.500 0.022 0.000 2.216 67 R HA 0.598 4.939 4.340 0.001 0.000 0.332 67 R C -0.689 175.622 176.300 0.019 0.000 1.056 67 R CA -0.100 55.983 56.100 -0.028 0.000 0.901 67 R CB 0.957 31.203 30.300 -0.090 0.000 1.039 67 R HN 0.574 nan 8.270 nan 0.000 0.456 68 I N 0.973 121.557 120.570 0.023 0.000 2.493 68 I HA 0.320 4.490 4.170 0.001 0.000 0.298 68 I C 1.001 177.153 176.117 0.059 0.000 0.998 68 I CA -0.439 60.900 61.300 0.065 0.000 1.137 68 I CB 2.053 40.092 38.000 0.063 0.000 1.310 68 I HN 0.881 nan 8.210 nan 0.000 0.445 69 G N 3.713 112.580 108.800 0.111 0.000 2.182 69 G HA2 -0.232 3.729 3.960 0.001 0.000 0.248 69 G HA3 -0.232 3.729 3.960 0.001 0.000 0.248 69 G C 0.111 175.075 174.900 0.107 0.000 1.042 69 G CA -0.124 45.042 45.100 0.110 0.000 0.775 69 G HN 0.622 nan 8.290 nan 0.000 0.501 70 K N -1.644 118.857 120.400 0.169 0.000 2.318 70 K HA 0.624 4.945 4.320 0.001 0.000 0.243 70 K C 1.060 177.919 176.600 0.432 0.000 1.047 70 K CA -0.374 56.003 56.287 0.150 0.000 0.937 70 K CB 0.664 33.116 32.500 -0.080 0.000 1.225 70 K HN 0.322 nan 8.250 nan 0.000 0.506 71 H N -1.364 117.884 119.070 0.295 0.000 1.690 71 H HA 0.061 4.618 4.556 0.001 0.000 0.146 71 H C -0.083 175.491 175.328 0.410 0.000 1.057 71 H CA -0.022 56.240 56.048 0.357 0.000 1.041 71 H CB 0.421 30.270 29.762 0.144 0.000 0.775 71 H HN 0.480 nan 8.280 nan 0.000 0.305 72 S N 0.990 116.905 115.700 0.359 0.000 2.585 72 S HA 0.088 4.559 4.470 0.001 0.000 0.273 72 S C 0.918 175.543 174.600 0.042 0.000 1.339 72 S CA -0.404 57.931 58.200 0.225 0.000 1.028 72 S CB 0.675 63.950 63.200 0.126 0.000 0.906 72 S HN 0.010 nan 8.310 nan 0.000 0.528 73 R N 1.215 121.711 120.500 -0.007 0.000 2.075 73 R HA -0.033 4.308 4.340 0.001 0.000 0.226 73 R C 1.405 177.552 176.300 -0.255 0.000 1.114 73 R CA 0.930 56.825 56.100 -0.343 0.000 0.972 73 R CB 0.151 30.431 30.300 -0.034 0.000 0.869 73 R HN 0.585 nan 8.270 nan 0.000 0.437 74 T N -0.690 113.813 114.554 -0.085 0.000 3.156 74 T HA 0.151 4.502 4.350 0.001 0.000 0.236 74 T C 1.108 175.812 174.700 0.008 0.000 0.978 74 T CA -0.523 61.563 62.100 -0.023 0.000 1.240 74 T CB -0.213 68.659 68.868 0.007 0.000 0.951 74 T HN -0.199 nan 8.240 nan 0.000 0.420 75 R N 1.323 121.832 120.500 0.016 0.000 2.481 75 R HA -0.072 4.269 4.340 0.001 0.000 0.291 75 R C 1.310 177.628 176.300 0.028 0.000 0.934 75 R CA -0.216 55.904 56.100 0.034 0.000 1.116 75 R CB 0.418 30.733 30.300 0.024 0.000 0.895 75 R HN 0.223 nan 8.270 nan 0.000 0.410 76 Y N 4.088 124.353 120.300 -0.059 0.000 2.527 76 Y HA -0.127 4.423 4.550 0.001 0.000 0.461 76 Y C 1.209 177.064 175.900 -0.074 0.000 1.330 76 Y CA 0.484 58.535 58.100 -0.082 0.000 2.062 76 Y CB 0.570 38.980 38.460 -0.084 0.000 1.757 76 Y HN -0.076 nan 8.280 nan 0.000 0.696 77 R N 0.549 120.626 120.500 -0.704 0.000 1.933 77 R HA 0.182 4.523 4.340 0.001 0.000 0.167 77 R C 0.849 176.970 176.300 -0.297 0.000 1.823 77 R CA 0.135 56.004 56.100 -0.387 0.000 1.418 77 R CB 0.075 30.292 30.300 -0.137 0.000 1.174 77 R HN 0.265 nan 8.270 nan 0.000 0.476 78 K N 1.661 121.925 120.400 -0.227 0.000 2.514 78 K HA 0.238 4.559 4.320 0.001 0.000 0.207 78 K C 0.665 177.144 176.600 -0.202 0.000 1.035 78 K CA -0.026 56.165 56.287 -0.160 0.000 1.113 78 K CB 0.563 33.005 32.500 -0.098 0.000 0.846 78 K HN 0.039 nan 8.250 nan 0.000 0.491 79 V N 0.792 120.528 119.914 -0.297 0.000 2.602 79 V HA -0.013 4.108 4.120 0.001 0.000 0.235 79 V C 0.753 176.713 176.094 -0.225 0.000 1.087 79 V CA 0.643 62.741 62.300 -0.337 0.000 1.117 79 V CB -0.421 31.094 31.823 -0.512 0.000 0.820 79 V HN 0.478 nan 8.190 nan 0.000 0.490 80 E N 2.469 122.521 120.200 -0.247 0.000 2.384 80 E HA 0.100 4.451 4.350 0.001 0.000 0.266 80 E C -0.732 175.805 176.600 -0.104 0.000 1.012 80 E CA -0.168 56.139 56.400 -0.155 0.000 0.901 80 E CB 0.303 29.895 29.700 -0.180 0.000 0.967 80 E HN 0.272 nan 8.360 nan 0.000 0.435 81 K N 4.606 124.978 120.400 -0.047 0.000 2.533 81 K HA 0.305 4.626 4.320 0.001 0.000 0.207 81 K C 0.126 176.716 176.600 -0.016 0.000 1.052 81 K CA -0.514 55.759 56.287 -0.023 0.000 1.030 81 K CB 0.263 32.757 32.500 -0.010 0.000 1.522 81 K HN 0.589 nan 8.250 nan 0.000 0.543 82 I N 1.113 121.673 120.570 -0.017 0.000 3.279 82 I HA -0.175 3.996 4.170 0.001 0.000 0.294 82 I C 0.822 176.920 176.117 -0.032 0.000 1.263 82 I CA 1.023 62.302 61.300 -0.036 0.000 1.389 82 I CB 0.222 38.192 38.000 -0.050 0.000 1.329 82 I HN 0.485 nan 8.210 nan 0.000 0.594 83 S N 4.587 120.265 115.700 -0.036 0.000 2.565 83 S HA 0.580 5.051 4.470 0.001 0.000 0.274 83 S C -0.980 173.601 174.600 -0.032 0.000 1.144 83 S CA -0.885 57.295 58.200 -0.033 0.000 0.849 83 S CB 1.303 64.487 63.200 -0.026 0.000 1.103 83 S HN 0.470 nan 8.310 nan 0.000 0.455 84 M N 3.376 122.952 119.600 -0.039 0.000 2.598 84 M HA 0.563 5.044 4.480 0.001 0.000 0.317 84 M C -0.406 175.863 176.300 -0.051 0.000 1.201 84 M CA -0.699 54.579 55.300 -0.037 0.000 0.971 84 M CB 1.318 33.894 32.600 -0.039 0.000 1.657 84 M HN 0.531 nan 8.290 nan 0.000 0.470 85 L N -0.209 120.983 121.223 -0.052 0.000 2.635 85 L HA 0.397 4.738 4.340 0.001 0.000 0.250 85 L C 0.395 177.203 176.870 -0.104 0.000 1.117 85 L CA -0.181 54.611 54.840 -0.080 0.000 0.834 85 L CB 0.534 42.555 42.059 -0.063 0.000 1.544 85 L HN 0.762 nan 8.230 nan 0.000 0.511 86 D N -1.909 118.404 120.400 -0.145 0.000 2.412 86 D HA 0.127 4.768 4.640 0.001 0.000 0.298 86 D C -0.259 175.948 176.300 -0.155 0.000 1.136 86 D CA 0.582 54.494 54.000 -0.146 0.000 0.988 86 D CB 1.046 41.735 40.800 -0.185 0.000 1.712 86 D HN 0.046 nan 8.370 nan 0.000 0.503 87 K N 0.398 120.656 120.400 -0.236 0.000 2.469 87 K HA 0.508 4.829 4.320 0.001 0.000 0.254 87 K C -0.994 175.393 176.600 -0.356 0.000 0.939 87 K CA -0.584 55.515 56.287 -0.313 0.000 0.812 87 K CB 2.378 34.599 32.500 -0.464 0.000 1.301 87 K HN 0.081 nan 8.250 nan 0.000 0.433 88 I N 3.203 123.594 120.570 -0.299 0.000 2.410 88 I HA 0.296 4.467 4.170 0.001 0.000 0.286 88 I C -1.147 174.942 176.117 -0.048 0.000 1.009 88 I CA -0.905 60.312 61.300 -0.138 0.000 1.111 88 I CB 0.976 38.968 38.000 -0.012 0.000 1.262 88 I HN 0.337 nan 8.210 nan 0.000 0.443 89 Y N 6.782 127.202 120.300 0.201 0.000 2.331 89 Y HA 0.567 5.117 4.550 0.001 0.000 0.334 89 Y C 0.199 176.314 175.900 0.358 0.000 0.960 89 Y CA -1.480 56.761 58.100 0.236 0.000 1.130 89 Y CB 1.502 40.058 38.460 0.159 0.000 1.164 89 Y HN 0.362 nan 8.280 nan 0.000 0.458 90 I N 0.426 121.279 120.570 0.473 0.000 2.648 90 I HA 0.324 4.495 4.170 0.001 0.000 0.304 90 I C -0.316 175.937 176.117 0.228 0.000 1.009 90 I CA -0.864 60.612 61.300 0.295 0.000 1.114 90 I CB 0.678 38.749 38.000 0.118 0.000 1.293 90 I HN -0.032 nan 8.210 nan 0.000 0.449 91 H N 6.483 125.388 119.070 -0.275 0.000 3.004 91 H HA 0.148 4.705 4.556 0.001 0.000 0.316 91 H C -1.175 174.096 175.328 -0.096 0.000 1.014 91 H CA -1.102 54.613 56.048 -0.555 0.000 1.454 91 H CB 0.737 30.035 29.762 -0.774 0.000 1.472 91 H HN 0.222 nan 8.280 nan 0.000 0.571 92 P HA -0.078 nan 4.420 nan 0.000 0.218 92 P C 0.550 177.984 177.300 0.224 0.000 1.148 92 P CA 1.395 64.581 63.100 0.143 0.000 0.822 92 P CB 0.232 31.970 31.700 0.063 0.000 0.784 93 R N -0.624 120.099 120.500 0.370 0.000 2.978 93 R HA 0.171 4.511 4.340 0.001 0.000 0.298 93 R C 0.049 176.398 176.300 0.082 0.000 1.296 93 R CA -0.465 55.728 56.100 0.156 0.000 1.181 93 R CB -0.499 29.838 30.300 0.062 0.000 1.348 93 R HN 0.068 nan 8.270 nan 0.000 0.585 94 Y N 2.292 122.621 120.300 0.047 0.000 2.584 94 Y HA 0.052 4.603 4.550 0.002 0.000 0.351 94 Y C -0.180 175.763 175.900 0.072 0.000 1.030 94 Y CA -2.198 55.933 58.100 0.051 0.000 1.332 94 Y CB -0.134 38.412 38.460 0.143 0.000 1.148 94 Y HN -0.237 nan 8.280 nan 0.000 0.528 95 N N 7.976 126.538 118.700 -0.229 0.000 3.229 95 N HA -0.003 4.738 4.740 0.001 0.000 0.275 95 N C 0.326 175.531 175.510 -0.508 0.000 1.225 95 N CA -0.390 52.423 53.050 -0.396 0.000 1.119 95 N CB -0.243 38.082 38.487 -0.271 0.000 1.392 95 N HN 0.824 nan 8.380 nan 0.000 0.520 96 W N 2.465 123.273 121.300 -0.820 0.000 3.319 96 W HA 0.044 4.705 4.660 0.001 0.000 0.297 96 W C 0.601 176.923 176.519 -0.327 0.000 1.306 96 W CA -0.411 56.555 57.345 -0.630 0.000 1.559 96 W CB -0.973 28.099 29.460 -0.648 0.000 0.990 96 W HN 0.327 nan 8.180 nan 0.000 0.746 97 E N 2.253 122.216 120.200 -0.395 0.000 2.813 97 E HA -0.358 3.993 4.350 0.001 0.000 0.233 97 E C 1.033 177.434 176.600 -0.332 0.000 0.922 97 E CA 2.626 58.837 56.400 -0.314 0.000 1.351 97 E CB -0.950 28.581 29.700 -0.282 0.000 1.349 97 E HN 0.405 nan 8.360 nan 0.000 0.485 98 N N -0.100 118.392 118.700 -0.347 0.000 2.517 98 N HA 0.108 4.849 4.740 0.001 0.000 0.285 98 N C -0.169 175.093 175.510 -0.413 0.000 1.528 98 N CA -0.042 52.727 53.050 -0.468 0.000 0.892 98 N CB -0.092 38.126 38.487 -0.447 0.000 1.356 98 N HN 0.321 nan 8.380 nan 0.000 0.495 99 L N -0.501 120.560 121.223 -0.270 0.000 3.742 99 L HA -0.249 4.092 4.340 0.001 0.000 0.431 99 L C -0.430 176.469 176.870 0.048 0.000 1.220 99 L CA 0.702 55.509 54.840 -0.054 0.000 0.863 99 L CB -1.634 40.407 42.059 -0.030 0.000 1.751 99 L HN 0.288 nan 8.230 nan 0.000 0.922 100 D N 1.312 121.693 120.400 -0.032 0.000 2.424 100 D HA 0.241 4.882 4.640 0.001 0.000 0.244 100 D C 0.837 177.167 176.300 0.050 0.000 1.134 100 D CA 0.238 54.232 54.000 -0.010 0.000 0.881 100 D CB 0.449 41.199 40.800 -0.084 0.000 1.191 100 D HN 0.215 nan 8.370 nan 0.000 0.445 101 R N 2.058 122.553 120.500 -0.007 0.000 3.201 101 R HA -0.171 4.170 4.340 0.001 0.000 0.254 101 R C -0.745 175.567 176.300 0.020 0.000 0.978 101 R CA 0.387 56.419 56.100 -0.114 0.000 0.661 101 R CB -1.440 28.568 30.300 -0.486 0.000 1.170 101 R HN 0.490 nan 8.270 nan 0.000 0.430 102 D N 1.487 121.952 120.400 0.108 0.000 2.608 102 D HA 0.203 4.844 4.640 0.001 0.000 0.224 102 D C -0.192 176.119 176.300 0.019 0.000 1.123 102 D CA 0.225 54.279 54.000 0.090 0.000 1.030 102 D CB 0.073 41.032 40.800 0.267 0.000 1.093 102 D HN 0.372 nan 8.370 nan 0.000 0.497 103 I N 0.744 121.266 120.570 -0.080 0.000 2.730 103 I HA 0.639 4.810 4.170 0.001 0.000 0.298 103 I C -1.649 174.505 176.117 0.060 0.000 1.089 103 I CA -0.571 60.749 61.300 0.034 0.000 1.041 103 I CB 1.935 39.994 38.000 0.099 0.000 1.235 103 I HN 0.179 nan 8.210 nan 0.000 0.423 104 A N 7.246 130.216 122.820 0.250 0.000 2.589 104 A HA 0.710 5.031 4.320 0.001 0.000 0.296 104 A C -2.068 175.713 177.584 0.328 0.000 1.062 104 A CA -0.513 51.730 52.037 0.343 0.000 0.686 104 A CB 1.527 20.611 19.000 0.139 0.000 1.282 104 A HN 0.622 nan 8.150 nan 0.000 0.404 105 L N 1.858 123.273 121.223 0.321 0.000 2.322 105 L HA 0.595 4.936 4.340 0.001 0.000 0.281 105 L C -1.053 175.974 176.870 0.262 0.000 1.014 105 L CA -0.579 54.391 54.840 0.216 0.000 0.815 105 L CB 1.690 43.721 42.059 -0.046 0.000 1.247 105 L HN 0.634 nan 8.230 nan 0.000 0.421 106 L N 3.971 125.370 121.223 0.294 0.000 2.319 106 L HA 0.438 4.779 4.340 0.001 0.000 0.281 106 L C -0.100 176.851 176.870 0.134 0.000 1.005 106 L CA -0.547 54.388 54.840 0.159 0.000 0.828 106 L CB 1.613 43.731 42.059 0.098 0.000 1.227 106 L HN 0.512 nan 8.230 nan 0.000 0.415 107 K N 5.474 125.774 120.400 -0.166 0.000 2.273 107 K HA 0.127 4.448 4.320 0.001 0.000 0.287 107 K C -0.479 175.891 176.600 -0.382 0.000 1.089 107 K CA -0.495 55.400 56.287 -0.653 0.000 0.909 107 K CB 0.541 32.480 32.500 -0.934 0.000 1.123 107 K HN 0.090 nan 8.250 nan 0.000 0.473 108 L N 4.826 125.865 121.223 -0.307 0.000 2.485 108 L HA 0.092 4.433 4.340 0.001 0.000 0.275 108 L C 1.548 178.289 176.870 -0.214 0.000 1.207 108 L CA -0.078 54.651 54.840 -0.185 0.000 0.855 108 L CB 0.430 42.414 42.059 -0.125 0.000 1.114 108 L HN 0.226 nan 8.230 nan 0.000 0.485 109 K N 2.436 122.748 120.400 -0.148 0.000 2.057 109 K HA -0.050 4.271 4.320 0.001 0.000 0.207 109 K C 1.232 177.760 176.600 -0.119 0.000 1.049 109 K CA 1.265 57.473 56.287 -0.131 0.000 0.931 109 K CB 0.286 32.731 32.500 -0.092 0.000 0.714 109 K HN 0.451 nan 8.250 nan 0.000 0.440 110 R N 1.141 121.582 120.500 -0.099 0.000 2.476 110 R HA 0.381 4.722 4.340 0.001 0.000 0.305 110 R C -2.544 173.710 176.300 -0.077 0.000 0.965 110 R CA -1.858 54.193 56.100 -0.081 0.000 0.867 110 R CB 1.310 31.576 30.300 -0.057 0.000 1.176 110 R HN -0.056 nan 8.270 nan 0.000 0.447 111 P HA -0.141 nan 4.420 nan 0.000 0.255 111 P C -0.019 177.258 177.300 -0.038 0.000 1.151 111 P CA 0.423 63.485 63.100 -0.063 0.000 0.767 111 P CB 0.251 31.920 31.700 -0.051 0.000 0.736 112 I N 2.418 122.970 120.570 -0.030 0.000 2.932 112 I HA -0.106 4.065 4.170 0.001 0.000 0.295 112 I C 1.187 177.301 176.117 -0.006 0.000 1.227 112 I CA 0.460 61.752 61.300 -0.013 0.000 1.429 112 I CB -0.328 37.673 38.000 0.001 0.000 1.339 112 I HN 0.412 nan 8.210 nan 0.000 0.589 113 E N 5.789 125.989 120.200 0.001 0.000 1.963 113 E HA 0.280 4.631 4.350 0.001 0.000 0.274 113 E C -0.568 176.044 176.600 0.020 0.000 1.061 113 E CA -0.309 56.096 56.400 0.008 0.000 0.847 113 E CB -0.111 29.594 29.700 0.008 0.000 1.083 113 E HN 0.379 nan 8.360 nan 0.000 0.402 114 L N 3.467 124.702 121.223 0.019 0.000 2.543 114 L HA 0.054 4.395 4.340 0.001 0.000 0.285 114 L C 0.365 177.274 176.870 0.065 0.000 1.236 114 L CA 0.593 55.453 54.840 0.034 0.000 0.871 114 L CB 0.038 42.107 42.059 0.016 0.000 1.121 114 L HN 0.713 nan 8.230 nan 0.000 0.501 115 S N -0.249 115.508 115.700 0.095 0.000 2.703 115 S HA 0.216 4.687 4.470 0.001 0.000 0.273 115 S C 0.026 174.682 174.600 0.093 0.000 1.178 115 S CA -0.911 57.347 58.200 0.097 0.000 0.838 115 S CB 1.035 64.293 63.200 0.098 0.000 1.178 115 S HN 0.514 nan 8.310 nan 0.000 0.494 116 D N -0.162 120.273 120.400 0.059 0.000 2.271 116 D HA -0.016 4.625 4.640 0.001 0.000 0.207 116 D C 0.610 176.735 176.300 -0.291 0.000 0.983 116 D CA 1.721 55.655 54.000 -0.110 0.000 0.878 116 D CB -0.248 40.456 40.800 -0.159 0.000 0.920 116 D HN 0.566 nan 8.370 nan 0.000 0.479 117 Y N -1.268 119.013 120.300 -0.033 0.000 2.467 117 Y HA 0.304 4.855 4.550 0.001 0.000 0.259 117 Y C 0.331 176.205 175.900 -0.044 0.000 1.084 117 Y CA -0.476 57.591 58.100 -0.056 0.000 1.275 117 Y CB 0.736 39.164 38.460 -0.053 0.000 1.208 117 Y HN -0.200 nan 8.280 nan 0.000 0.511 118 I N 1.349 122.003 120.570 0.139 0.000 2.330 118 I HA 0.239 4.410 4.170 0.001 0.000 0.286 118 I C -0.483 175.704 176.117 0.117 0.000 1.025 118 I CA -0.399 60.960 61.300 0.098 0.000 1.197 118 I CB 0.246 38.294 38.000 0.080 0.000 1.358 118 I HN 0.104 nan 8.210 nan 0.000 0.467 119 H N 7.336 126.414 119.070 0.014 0.000 2.974 119 H HA 0.439 4.996 4.556 0.001 0.000 0.366 119 H C -2.964 172.484 175.328 0.199 0.000 1.155 119 H CA -1.655 54.431 56.048 0.064 0.000 1.186 119 H CB 3.296 33.066 29.762 0.015 0.000 1.799 119 H HN 0.210 nan 8.280 nan 0.000 0.541 120 P HA 0.052 nan 4.420 nan 0.000 0.274 120 P C 0.184 177.712 177.300 0.381 0.000 1.231 120 P CA -0.213 62.980 63.100 0.156 0.000 0.790 120 P CB 1.850 33.518 31.700 -0.054 0.000 0.951 121 V N 0.500 120.525 119.914 0.186 0.000 3.882 121 V HA 0.477 4.598 4.120 0.001 0.000 0.271 121 V C 0.230 176.242 176.094 -0.137 0.000 1.026 121 V CA -0.194 62.005 62.300 -0.169 0.000 0.841 121 V CB -0.278 31.211 31.823 -0.557 0.000 1.206 121 V HN 0.603 nan 8.190 nan 0.000 0.404 122 C N 0.613 119.742 119.300 -0.286 0.000 2.516 122 C HA 0.598 5.059 4.460 0.001 0.000 0.338 122 C C -0.137 174.781 174.990 -0.119 0.000 1.132 122 C CA -0.715 58.135 59.018 -0.280 0.000 1.310 122 C CB 0.139 27.452 27.740 -0.712 0.000 1.898 122 C HN 0.733 nan 8.230 nan 0.000 0.452 123 L N 5.691 126.932 121.223 0.031 0.000 2.456 123 L HA 0.301 4.642 4.340 0.001 0.000 0.272 123 L C -1.562 175.488 176.870 0.301 0.000 1.189 123 L CA -0.796 54.126 54.840 0.137 0.000 0.846 123 L CB 0.632 42.754 42.059 0.106 0.000 1.111 123 L HN 0.446 nan 8.230 nan 0.000 0.475 124 P HA 0.141 nan 4.420 nan 0.000 0.276 124 P C -1.665 175.819 177.300 0.307 0.000 1.244 124 P CA -0.397 62.870 63.100 0.280 0.000 0.801 124 P CB 1.084 32.852 31.700 0.113 0.000 1.006 125 D N -0.399 120.087 120.400 0.143 0.000 2.523 125 D HA 0.146 4.787 4.640 0.001 0.000 0.236 125 D C 0.849 177.108 176.300 -0.068 0.000 1.094 125 D CA -0.847 53.300 54.000 0.245 0.000 0.942 125 D CB 1.971 42.872 40.800 0.169 0.000 1.447 125 D HN 0.273 nan 8.370 nan 0.000 0.479 126 K N 0.098 120.534 120.400 0.061 0.000 2.031 126 K HA -0.387 3.934 4.320 0.001 0.000 0.228 126 K C 1.892 178.352 176.600 -0.232 0.000 1.050 126 K CA 2.556 58.755 56.287 -0.146 0.000 0.980 126 K CB -0.222 32.328 32.500 0.084 0.000 0.738 126 K HN 0.577 nan 8.250 nan 0.000 0.451 127 Q N 0.432 120.158 119.800 -0.123 0.000 1.956 127 Q HA -0.130 4.211 4.340 0.001 0.000 0.208 127 Q C -0.165 175.705 176.000 -0.217 0.000 0.998 127 Q CA 2.235 57.959 55.803 -0.131 0.000 0.855 127 Q CB -0.671 28.019 28.738 -0.079 0.000 0.928 127 Q HN 0.441 nan 8.270 nan 0.000 0.418 128 T N 2.113 116.500 114.554 -0.280 0.000 2.704 128 T HA 0.135 4.486 4.350 0.001 0.000 0.271 128 T C 0.776 175.220 174.700 -0.426 0.000 1.000 128 T CA 0.956 62.792 62.100 -0.441 0.000 1.216 128 T CB 0.044 68.463 68.868 -0.748 0.000 0.961 128 T HN 0.528 nan 8.240 nan 0.000 0.515 129 L N 0.411 121.540 121.223 -0.157 0.000 2.013 129 L HA -0.172 4.169 4.340 0.001 0.000 0.488 129 L C 0.089 176.935 176.870 -0.040 0.000 0.731 129 L CA 0.457 55.246 54.840 -0.084 0.000 2.934 129 L CB -0.819 41.121 42.059 -0.198 0.000 0.872 129 L HN 0.140 nan 8.230 nan 0.000 0.691 130 L N 3.255 124.255 121.223 -0.372 0.000 2.437 130 L HA 0.200 4.541 4.340 0.001 0.000 0.243 130 L C -0.804 175.734 176.870 -0.553 0.000 1.346 130 L CA -0.272 54.328 54.840 -0.400 0.000 1.233 130 L CB -0.738 41.112 42.059 -0.348 0.000 1.436 130 L HN -0.333 nan 8.230 nan 0.000 0.416 131 H N 1.520 120.507 119.070 -0.138 0.000 2.679 131 H HA 0.271 4.828 4.556 0.001 0.000 0.360 131 H C -0.119 174.936 175.328 -0.454 0.000 1.105 131 H CA -1.560 54.246 56.048 -0.403 0.000 1.196 131 H CB 1.366 30.690 29.762 -0.730 0.000 1.636 131 H HN -0.171 nan 8.280 nan 0.000 0.531 132 A N 1.288 123.992 122.820 -0.193 0.000 2.546 132 A HA 0.427 4.748 4.320 0.001 0.000 0.243 132 A C 1.393 178.866 177.584 -0.184 0.000 1.063 132 A CA 1.150 53.095 52.037 -0.154 0.000 0.757 132 A CB -0.410 18.521 19.000 -0.115 0.000 0.991 132 A HN 1.076 nan 8.150 nan 0.000 0.503 133 G N 1.527 110.281 108.800 -0.075 0.000 2.491 133 G HA2 -0.161 3.799 3.960 0.001 0.000 0.203 133 G HA3 -0.161 3.799 3.960 0.001 0.000 0.203 133 G C 0.091 175.077 174.900 0.143 0.000 1.052 133 G CA -0.122 44.972 45.100 -0.011 0.000 0.675 133 G HN 0.669 nan 8.290 nan 0.000 0.504 134 F N 3.526 123.484 119.950 0.014 0.000 2.608 134 F HA 0.413 4.941 4.527 0.002 0.000 0.380 134 F C 1.373 177.185 175.800 0.020 0.000 1.083 134 F CA -0.243 57.763 58.000 0.011 0.000 1.266 134 F CB 0.469 39.467 39.000 -0.004 0.000 1.076 134 F HN 0.129 nan 8.300 nan 0.000 0.574 135 K N 1.520 122.034 120.400 0.190 0.000 2.098 135 K HA 0.720 5.041 4.320 0.001 0.000 0.244 135 K C 0.399 177.034 176.600 0.057 0.000 1.014 135 K CA -0.606 55.746 56.287 0.107 0.000 0.917 135 K CB 1.139 33.682 32.500 0.072 0.000 1.072 135 K HN 0.786 nan 8.250 nan 0.000 0.477 136 G N 0.149 108.913 108.800 -0.060 0.000 2.695 136 G HA2 0.460 4.421 3.960 0.001 0.000 0.290 136 G HA3 0.460 4.421 3.960 0.001 0.000 0.290 136 G C -1.694 172.894 174.900 -0.519 0.000 1.410 136 G CA -0.711 44.136 45.100 -0.422 0.000 0.844 136 G HN 0.466 nan 8.290 nan 0.000 0.478 137 R N 0.268 120.417 120.500 -0.585 0.000 2.393 137 R HA 0.630 4.970 4.340 0.001 0.000 0.315 137 R C -1.530 174.512 176.300 -0.431 0.000 0.952 137 R CA -0.431 55.453 56.100 -0.360 0.000 0.842 137 R CB 1.856 32.063 30.300 -0.154 0.000 1.163 137 R HN 0.306 nan 8.270 nan 0.000 0.450 138 V N 4.110 123.852 119.914 -0.287 0.000 2.417 138 V HA 0.450 4.571 4.120 0.001 0.000 0.291 138 V C -0.506 175.519 176.094 -0.114 0.000 1.024 138 V CA -0.453 61.747 62.300 -0.167 0.000 0.861 138 V CB 1.941 33.726 31.823 -0.064 0.000 0.985 138 V HN 0.966 nan 8.190 nan 0.000 0.436 139 T N 1.467 115.954 114.554 -0.111 0.000 2.879 139 T HA 0.873 5.223 4.350 0.001 0.000 0.290 139 T C -0.182 174.396 174.700 -0.202 0.000 0.993 139 T CA -0.489 61.504 62.100 -0.179 0.000 0.975 139 T CB 1.808 70.548 68.868 -0.212 0.000 0.981 139 T HN 1.043 nan 8.240 nan 0.000 0.439 140 G N 0.598 109.237 108.800 -0.269 0.000 2.649 140 G HA2 0.511 4.472 3.960 0.001 0.000 0.290 140 G HA3 0.511 4.472 3.960 0.001 0.000 0.290 140 G C -0.955 173.755 174.900 -0.317 0.000 1.426 140 G CA -0.857 44.104 45.100 -0.232 0.000 0.794 140 G HN 0.639 nan 8.290 nan 0.000 0.483 141 W N 1.640 122.949 121.300 0.014 0.000 3.325 141 W HA 0.168 4.829 4.660 0.001 0.000 0.370 141 W C 0.780 177.299 176.519 0.001 0.000 1.169 141 W CA -1.081 56.261 57.345 -0.004 0.000 1.874 141 W CB 0.302 29.764 29.460 0.002 0.000 1.076 141 W HN 0.152 nan 8.180 nan 0.000 0.684 142 G N 0.886 109.781 108.800 0.157 0.000 2.653 142 G HA2 -0.043 3.918 3.960 0.001 0.000 0.265 142 G HA3 -0.043 3.918 3.960 0.001 0.000 0.265 142 G C -0.265 174.676 174.900 0.069 0.000 1.237 142 G CA -0.695 44.478 45.100 0.122 0.000 0.946 142 G HN -0.339 nan 8.290 nan 0.000 0.522 143 N N -0.982 117.750 118.700 0.053 0.000 2.381 143 N HA 0.139 4.880 4.740 0.001 0.000 0.241 143 N C 1.411 176.910 175.510 -0.018 0.000 1.279 143 N CA -0.103 52.933 53.050 -0.024 0.000 0.896 143 N CB 0.764 39.244 38.487 -0.012 0.000 1.118 143 N HN 0.512 nan 8.380 nan 0.000 0.438 144 R N -0.023 120.426 120.500 -0.085 0.000 2.210 144 R HA 0.181 4.522 4.340 0.001 0.000 0.203 144 R C 0.025 176.331 176.300 0.010 0.000 1.010 144 R CA 0.612 56.686 56.100 -0.043 0.000 1.008 144 R CB 0.266 30.520 30.300 -0.076 0.000 0.923 144 R HN 0.389 nan 8.270 nan 0.000 0.469 145 R N -0.150 120.372 120.500 0.036 0.000 2.837 145 R HA 0.143 4.483 4.340 0.001 0.000 0.271 145 R C 0.202 176.720 176.300 0.364 0.000 0.993 145 R CA -0.502 55.711 56.100 0.188 0.000 0.931 145 R CB 1.303 31.752 30.300 0.248 0.000 1.206 145 R HN -0.007 nan 8.270 nan 0.000 0.474 146 E N 0.708 121.080 120.200 0.287 0.000 2.107 146 E HA -0.071 4.280 4.350 0.001 0.000 0.191 146 E C -0.279 176.449 176.600 0.214 0.000 0.982 146 E CA 1.289 57.831 56.400 0.236 0.000 0.809 146 E CB 0.458 30.235 29.700 0.128 0.000 0.756 146 E HN 0.676 nan 8.360 nan 0.000 0.459 147 T N -2.392 112.287 114.554 0.208 0.000 2.821 147 T HA 0.243 4.594 4.350 0.001 0.000 0.306 147 T C -1.638 173.157 174.700 0.160 0.000 1.313 147 T CA -0.983 61.043 62.100 -0.124 0.000 1.012 147 T CB 0.818 69.594 68.868 -0.152 0.000 1.298 147 T HN 0.084 nan 8.240 nan 0.000 0.502 148 W N -1.267 120.045 121.300 0.020 0.000 3.033 148 W HA 0.483 5.144 4.660 0.002 0.000 0.398 148 W C -1.347 175.182 176.519 0.016 0.000 1.372 148 W CA -0.536 56.819 57.345 0.018 0.000 1.509 148 W CB 0.014 29.486 29.460 0.019 0.000 1.346 148 W HN -0.032 nan 8.180 nan 0.000 0.653 149 E N 1.986 122.133 120.200 -0.089 0.000 2.328 149 E HA 0.006 4.357 4.350 0.001 0.000 0.265 149 E C 1.269 177.739 176.600 -0.216 0.000 1.057 149 E CA -0.233 56.084 56.400 -0.138 0.000 0.916 149 E CB 0.878 30.527 29.700 -0.086 0.000 0.993 149 E HN 0.164 nan 8.360 nan 0.000 0.446 150 V N 5.250 124.932 119.914 -0.386 0.000 2.302 150 V HA -0.131 3.990 4.120 0.001 0.000 0.243 150 V C 0.863 176.757 176.094 -0.333 0.000 1.036 150 V CA 1.253 63.229 62.300 -0.540 0.000 1.020 150 V CB -0.380 30.689 31.823 -1.257 0.000 0.657 150 V HN 0.399 nan 8.190 nan 0.000 0.453 151 Q N 2.515 122.161 119.800 -0.258 0.000 2.293 151 Q HA 0.286 4.627 4.340 0.001 0.000 0.263 151 Q C -2.006 173.961 176.000 -0.054 0.000 1.002 151 Q CA -1.888 53.845 55.803 -0.117 0.000 0.910 151 Q CB 0.384 29.076 28.738 -0.076 0.000 1.185 151 Q HN 0.211 nan 8.270 nan 0.000 0.401 152 P HA 0.001 nan 4.420 nan 0.000 0.271 152 P C 1.399 178.739 177.300 0.067 0.000 1.216 152 P CA -0.264 62.848 63.100 0.020 0.000 0.776 152 P CB 1.036 32.750 31.700 0.024 0.000 0.881 153 S N 3.490 119.220 115.700 0.049 0.000 2.338 153 S HA 0.003 4.474 4.470 0.001 0.000 0.218 153 S C 1.158 175.831 174.600 0.122 0.000 1.032 153 S CA 0.687 58.928 58.200 0.068 0.000 0.999 153 S CB -0.594 62.636 63.200 0.051 0.000 0.905 153 S HN 0.302 nan 8.310 nan 0.000 0.439 154 V N -1.695 118.273 119.914 0.091 0.000 3.181 154 V HA 0.483 4.604 4.120 0.001 0.000 0.314 154 V C -0.034 176.027 176.094 -0.054 0.000 1.173 154 V CA -1.639 60.702 62.300 0.069 0.000 1.052 154 V CB 0.589 32.327 31.823 -0.141 0.000 1.123 154 V HN -0.479 nan 8.190 nan 0.000 0.454 155 L N 2.121 123.178 121.223 -0.277 0.000 2.543 155 L HA 0.250 4.591 4.340 0.001 0.000 0.285 155 L C 0.149 176.721 176.870 -0.496 0.000 1.236 155 L CA 1.214 55.582 54.840 -0.786 0.000 0.871 155 L CB -0.060 41.513 42.059 -0.809 0.000 1.121 155 L HN 0.856 nan 8.230 nan 0.000 0.501 156 Q N 3.446 122.974 119.800 -0.453 0.000 2.297 156 Q HA 0.663 5.004 4.340 0.001 0.000 0.268 156 Q C -1.143 174.719 176.000 -0.229 0.000 1.045 156 Q CA -0.587 55.062 55.803 -0.255 0.000 0.861 156 Q CB 2.219 30.858 28.738 -0.165 0.000 1.344 156 Q HN 0.572 nan 8.270 nan 0.000 0.452 157 V N 0.182 120.007 119.914 -0.147 0.000 3.007 157 V HA 0.830 4.951 4.120 0.001 0.000 0.311 157 V C -1.667 174.390 176.094 -0.062 0.000 1.120 157 V CA -0.705 61.523 62.300 -0.120 0.000 0.980 157 V CB 2.458 34.207 31.823 -0.123 0.000 1.033 157 V HN 0.508 nan 8.190 nan 0.000 0.429 158 V N 4.939 124.826 119.914 -0.046 0.000 2.809 158 V HA 0.507 4.628 4.120 0.001 0.000 0.290 158 V C -1.300 174.794 176.094 0.001 0.000 1.305 158 V CA -0.634 61.670 62.300 0.007 0.000 0.939 158 V CB 2.219 34.067 31.823 0.041 0.000 1.081 158 V HN 1.081 nan 8.190 nan 0.000 0.439 159 N N 7.058 125.780 118.700 0.037 0.000 2.406 159 N HA 0.647 5.388 4.740 0.001 0.000 0.251 159 N C -0.851 174.707 175.510 0.081 0.000 1.069 159 N CA -0.200 52.862 53.050 0.020 0.000 0.947 159 N CB 1.157 39.677 38.487 0.055 0.000 1.111 159 N HN 0.595 nan 8.380 nan 0.000 0.497 160 L N 3.467 124.703 121.223 0.022 0.000 2.334 160 L HA 0.633 4.973 4.340 0.001 0.000 0.276 160 L C -2.133 174.750 176.870 0.022 0.000 1.014 160 L CA -2.106 52.745 54.840 0.018 0.000 0.815 160 L CB 2.011 44.165 42.059 0.158 0.000 1.268 160 L HN 0.338 nan 8.230 nan 0.000 0.428 161 P HA 0.267 nan 4.420 nan 0.000 0.286 161 P C -0.967 176.368 177.300 0.060 0.000 1.261 161 P CA -0.539 62.544 63.100 -0.027 0.000 0.821 161 P CB 1.292 32.900 31.700 -0.154 0.000 1.013 162 L N 2.189 123.489 121.223 0.128 0.000 2.397 162 L HA 0.329 4.670 4.340 0.001 0.000 0.271 162 L C 1.062 177.922 176.870 -0.017 0.000 1.148 162 L CA -0.664 54.232 54.840 0.094 0.000 0.825 162 L CB 0.648 42.725 42.059 0.029 0.000 1.117 162 L HN 0.238 nan 8.230 nan 0.000 0.456 163 V N -0.050 119.817 119.914 -0.077 0.000 2.850 163 V HA 0.367 4.488 4.120 0.001 0.000 0.315 163 V C 0.200 176.202 176.094 -0.154 0.000 1.064 163 V CA -1.640 60.559 62.300 -0.169 0.000 0.979 163 V CB 0.295 31.888 31.823 -0.383 0.000 1.039 163 V HN -0.040 nan 8.190 nan 0.000 0.452 164 E N 2.244 122.356 120.200 -0.147 0.000 2.414 164 E HA 0.139 4.490 4.350 0.001 0.000 0.263 164 E C 0.794 177.324 176.600 -0.116 0.000 1.000 164 E CA 0.044 56.378 56.400 -0.109 0.000 0.914 164 E CB 0.404 30.049 29.700 -0.090 0.000 0.948 164 E HN -0.010 nan 8.360 nan 0.000 0.444 165 R N 3.543 124.003 120.500 -0.067 0.000 2.091 165 R HA -0.124 4.217 4.340 0.001 0.000 0.238 165 R C -0.749 175.529 176.300 -0.035 0.000 1.136 165 R CA 1.447 57.523 56.100 -0.040 0.000 0.959 165 R CB -1.146 29.153 30.300 -0.002 0.000 0.856 165 R HN 0.542 nan 8.270 nan 0.000 0.437 166 P HA -0.102 nan 4.420 nan 0.000 0.221 166 P C 1.253 178.535 177.300 -0.030 0.000 1.145 166 P CA 1.207 64.295 63.100 -0.021 0.000 0.795 166 P CB 0.018 31.706 31.700 -0.020 0.000 0.775 167 V N -0.524 119.342 119.914 -0.081 0.000 2.535 167 V HA -0.157 3.964 4.120 0.001 0.000 0.246 167 V C 2.818 178.831 176.094 -0.136 0.000 1.045 167 V CA 1.611 63.843 62.300 -0.114 0.000 1.058 167 V CB -1.515 30.189 31.823 -0.199 0.000 0.689 167 V HN 0.155 nan 8.190 nan 0.000 0.461 168 c N 0.135 118.626 118.600 -0.181 0.000 2.432 168 c HA -0.099 4.472 4.570 0.001 0.000 0.277 168 c C 2.802 176.988 174.090 0.160 0.000 1.249 168 c CA 0.472 56.739 56.329 -0.103 0.000 1.725 168 c CB -0.926 41.486 42.510 -0.163 0.000 2.028 168 c HN 0.470 nan 8.230 nan 0.000 0.477 169 K N 1.721 122.193 120.400 0.119 0.000 2.032 169 K HA -0.114 4.207 4.320 0.001 0.000 0.209 169 K C 1.984 178.655 176.600 0.118 0.000 1.048 169 K CA 1.798 58.165 56.287 0.134 0.000 0.927 169 K CB -0.725 31.820 32.500 0.075 0.000 0.712 169 K HN 0.502 nan 8.250 nan 0.000 0.441 170 A N 1.420 124.290 122.820 0.083 0.000 2.261 170 A HA -0.022 4.299 4.320 0.001 0.000 0.208 170 A C 1.600 179.252 177.584 0.114 0.000 1.223 170 A CA 0.992 53.076 52.037 0.079 0.000 0.833 170 A CB -0.348 18.682 19.000 0.050 0.000 0.830 170 A HN 0.350 nan 8.150 nan 0.000 0.483 171 S N -2.446 113.356 115.700 0.169 0.000 2.629 171 S HA 0.331 4.802 4.470 0.001 0.000 0.236 171 S C 0.308 175.047 174.600 0.231 0.000 1.010 171 S CA 0.335 58.668 58.200 0.221 0.000 0.981 171 S CB 0.059 63.461 63.200 0.337 0.000 0.919 171 S HN 0.338 nan 8.310 nan 0.000 0.514 172 T N 1.733 116.411 114.554 0.208 0.000 2.982 172 T HA 0.377 4.728 4.350 0.001 0.000 0.321 172 T C 0.679 175.440 174.700 0.102 0.000 1.229 172 T CA -0.743 61.468 62.100 0.185 0.000 1.044 172 T CB 1.389 70.430 68.868 0.288 0.000 1.184 172 T HN 0.166 nan 8.240 nan 0.000 0.477 173 R N 3.644 124.178 120.500 0.057 0.000 2.148 173 R HA 0.121 4.462 4.340 0.001 0.000 0.227 173 R C 1.015 177.296 176.300 -0.031 0.000 1.103 173 R CA 0.550 56.657 56.100 0.011 0.000 0.983 173 R CB -1.085 29.213 30.300 -0.003 0.000 0.874 173 R HN 0.667 nan 8.270 nan 0.000 0.451 174 I N 2.670 123.202 120.570 -0.064 0.000 2.872 174 I HA -0.069 4.102 4.170 0.001 0.000 0.291 174 I C 1.115 177.141 176.117 -0.150 0.000 1.216 174 I CA 0.052 61.241 61.300 -0.184 0.000 1.424 174 I CB 0.294 38.060 38.000 -0.391 0.000 1.351 174 I HN 0.144 nan 8.210 nan 0.000 0.592 175 R N 5.559 125.945 120.500 -0.190 0.000 2.537 175 R HA 0.271 4.612 4.340 0.001 0.000 0.280 175 R C -0.950 175.284 176.300 -0.109 0.000 1.058 175 R CA -0.215 55.808 56.100 -0.129 0.000 1.057 175 R CB 0.457 30.672 30.300 -0.142 0.000 0.973 175 R HN 0.386 nan 8.270 nan 0.000 0.438 176 I N 4.326 124.886 120.570 -0.016 0.000 2.465 176 I HA 0.191 4.362 4.170 0.001 0.000 0.291 176 I C 0.315 176.461 176.117 0.049 0.000 1.014 176 I CA -0.564 60.775 61.300 0.065 0.000 1.093 176 I CB 1.575 39.683 38.000 0.180 0.000 1.267 176 I HN 0.189 nan 8.210 nan 0.000 0.431 177 T N 3.648 118.236 114.554 0.057 0.000 2.870 177 T HA 0.272 4.623 4.350 0.001 0.000 0.277 177 T C 1.459 176.182 174.700 0.038 0.000 1.000 177 T CA -0.783 61.331 62.100 0.024 0.000 0.982 177 T CB 1.385 70.249 68.868 -0.007 0.000 1.249 177 T HN -0.193 nan 8.240 nan 0.000 0.589 178 D N 0.353 120.752 120.400 -0.002 0.000 2.319 178 D HA 0.099 4.740 4.640 0.001 0.000 0.230 178 D C 0.835 177.097 176.300 -0.065 0.000 1.094 178 D CA 0.014 53.993 54.000 -0.035 0.000 0.856 178 D CB -0.252 40.516 40.800 -0.053 0.000 0.915 178 D HN 0.113 nan 8.370 nan 0.000 0.517 179 N N 0.390 119.095 118.700 0.009 0.000 2.328 179 N HA 0.158 4.899 4.740 0.001 0.000 0.247 179 N C -0.246 175.363 175.510 0.164 0.000 1.165 179 N CA -0.050 53.037 53.050 0.062 0.000 0.873 179 N CB 0.288 38.785 38.487 0.017 0.000 1.125 179 N HN 0.063 nan 8.380 nan 0.000 0.513 180 M N -0.040 119.674 119.600 0.190 0.000 2.331 180 M HA 0.265 4.746 4.480 0.001 0.000 0.228 180 M C -1.170 175.273 176.300 0.238 0.000 0.986 180 M CA -0.590 54.842 55.300 0.220 0.000 0.972 180 M CB 0.318 33.087 32.600 0.281 0.000 2.359 180 M HN -0.261 nan 8.290 nan 0.000 0.459 181 F N 2.104 122.145 119.950 0.152 0.000 2.380 181 F HA 0.789 5.316 4.527 0.001 0.000 0.319 181 F C -0.320 175.362 175.800 -0.198 0.000 1.113 181 F CA -1.317 56.697 58.000 0.023 0.000 1.056 181 F CB 0.564 39.607 39.000 0.072 0.000 1.289 181 F HN 0.256 nan 8.300 nan 0.000 0.515 182 c N 1.362 119.858 118.600 -0.175 0.000 2.779 182 c HA 1.003 5.574 4.570 0.001 0.000 0.314 182 c C -0.688 173.302 174.090 -0.166 0.000 1.231 182 c CA -0.153 55.785 56.329 -0.651 0.000 1.652 182 c CB 0.718 42.476 42.510 -1.252 0.000 2.198 182 c HN 1.457 nan 8.230 nan 0.000 0.483 183 A N 1.558 124.303 122.820 -0.124 0.000 2.547 183 A HA 0.728 5.049 4.320 0.001 0.000 0.297 183 A C -1.566 176.149 177.584 0.219 0.000 1.056 183 A CA -0.438 51.712 52.037 0.188 0.000 0.688 183 A CB 0.628 19.946 19.000 0.531 0.000 1.282 183 A HN 0.925 nan 8.150 nan 0.000 0.400 184 Y N 0.966 121.382 120.300 0.193 0.000 2.314 184 Y HA 0.301 4.851 4.550 0.001 0.000 0.334 184 Y C 1.514 177.537 175.900 0.205 0.000 1.266 184 Y CA 0.401 58.603 58.100 0.172 0.000 1.391 184 Y CB 1.139 39.653 38.460 0.089 0.000 1.306 184 Y HN 0.748 nan 8.280 nan 0.000 0.558 185 K N 0.706 121.326 120.400 0.368 0.000 2.379 185 K HA 0.069 4.390 4.320 0.001 0.000 0.194 185 K C -0.370 176.337 176.600 0.177 0.000 1.031 185 K CA 0.015 56.482 56.287 0.300 0.000 1.037 185 K CB 0.073 32.724 32.500 0.252 0.000 0.824 185 K HN 0.549 nan 8.250 nan 0.000 0.516 186 K N 1.860 122.012 120.400 -0.413 0.000 4.566 186 K HA -0.270 4.051 4.320 0.001 0.000 0.561 186 K C -0.174 176.023 176.600 -0.672 0.000 2.176 186 K CA 0.805 56.682 56.287 -0.683 0.000 1.586 186 K CB -0.161 31.667 32.500 -1.119 0.000 1.593 186 K HN 0.217 nan 8.250 nan 0.000 0.322 187 R N 0.752 121.085 120.500 -0.278 0.000 2.601 187 R HA 0.691 5.032 4.340 0.001 0.000 0.220 187 R C 0.187 176.555 176.300 0.113 0.000 1.329 187 R CA -0.488 55.593 56.100 -0.032 0.000 1.043 187 R CB 0.933 31.225 30.300 -0.012 0.000 1.807 187 R HN 0.834 nan 8.270 nan 0.000 0.537 188 G N 0.899 109.782 108.800 0.139 0.000 3.014 188 G HA2 0.160 4.121 3.960 0.001 0.000 0.683 188 G HA3 0.160 4.121 3.960 0.001 0.000 0.683 188 G C -1.839 173.167 174.900 0.176 0.000 1.271 188 G CA -0.481 44.716 45.100 0.162 0.000 0.843 188 G HN 0.639 nan 8.290 nan 0.000 0.612 189 D N 0.278 120.758 120.400 0.134 0.000 2.720 189 D HA 0.736 5.377 4.640 0.001 0.000 0.239 189 D C 0.457 176.836 176.300 0.132 0.000 1.218 189 D CA 0.763 54.850 54.000 0.144 0.000 0.748 189 D CB 1.272 42.134 40.800 0.102 0.000 1.387 189 D HN 1.401 nan 8.370 nan 0.000 0.438 190 A N 0.803 123.727 122.820 0.173 0.000 2.281 190 A HA 0.654 4.975 4.320 0.001 0.000 0.271 190 A C 0.299 177.961 177.584 0.130 0.000 1.196 190 A CA 0.264 52.395 52.037 0.157 0.000 0.807 190 A CB 0.208 19.343 19.000 0.225 0.000 1.138 190 A HN 1.016 nan 8.150 nan 0.000 0.506 191 c N -2.366 116.312 118.600 0.131 0.000 3.216 191 c HA 0.484 5.055 4.570 0.001 0.000 0.346 191 c C -0.598 173.579 174.090 0.144 0.000 1.384 191 c CA -0.599 55.808 56.329 0.130 0.000 1.208 191 c CB 0.456 43.038 42.510 0.119 0.000 1.483 191 c HN 1.077 nan 8.230 nan 0.000 0.453 192 E N 0.564 120.855 120.200 0.152 0.000 2.905 192 E HA 0.351 4.702 4.350 0.001 0.000 0.240 192 E C 0.980 177.669 176.600 0.149 0.000 0.990 192 E CA 2.350 58.846 56.400 0.159 0.000 0.954 192 E CB -0.326 29.474 29.700 0.165 0.000 0.908 192 E HN 1.579 nan 8.360 nan 0.000 0.532 193 G N 4.026 112.917 108.800 0.153 0.000 2.296 193 G HA2 -0.187 3.774 3.960 0.001 0.000 0.188 193 G HA3 -0.187 3.774 3.960 0.001 0.000 0.188 193 G C 0.452 175.453 174.900 0.167 0.000 1.000 193 G CA 0.127 45.316 45.100 0.149 0.000 0.672 193 G HN 0.564 nan 8.290 nan 0.000 0.483 194 D N 1.240 121.738 120.400 0.164 0.000 2.369 194 D HA 0.222 4.863 4.640 0.001 0.000 0.211 194 D C 0.993 177.404 176.300 0.186 0.000 1.077 194 D CA 0.477 54.573 54.000 0.161 0.000 0.842 194 D CB 0.350 41.234 40.800 0.140 0.000 0.947 194 D HN 0.311 nan 8.370 nan 0.000 0.509 195 S N 0.466 116.289 115.700 0.206 0.000 2.670 195 S HA 0.340 4.811 4.470 0.001 0.000 0.308 195 S C 1.546 176.248 174.600 0.170 0.000 1.232 195 S CA 0.588 58.936 58.200 0.247 0.000 1.126 195 S CB 0.526 63.902 63.200 0.294 0.000 0.897 195 S HN 0.505 nan 8.310 nan 0.000 0.508 196 G N 2.731 111.644 108.800 0.188 0.000 2.316 196 G HA2 -0.125 3.836 3.960 0.001 0.000 0.203 196 G HA3 -0.125 3.836 3.960 0.001 0.000 0.203 196 G C 0.412 175.407 174.900 0.159 0.000 0.999 196 G CA -0.381 44.810 45.100 0.152 0.000 0.649 196 G HN 1.135 nan 8.290 nan 0.000 0.489 197 G N 1.966 110.863 108.800 0.161 0.000 2.368 197 G HA2 0.418 4.379 3.960 0.001 0.000 0.233 197 G HA3 0.418 4.379 3.960 0.001 0.000 0.233 197 G C -1.652 173.320 174.900 0.120 0.000 1.267 197 G CA 0.462 45.640 45.100 0.131 0.000 0.873 197 G HN 0.416 nan 8.290 nan 0.000 0.539 198 P HA 0.205 nan 4.420 nan 0.000 0.287 198 P C -1.012 176.317 177.300 0.048 0.000 1.281 198 P CA -0.551 62.589 63.100 0.067 0.000 0.781 198 P CB 1.170 32.871 31.700 0.001 0.000 0.903 199 F N 6.376 126.267 119.950 -0.098 0.000 2.334 199 F HA 0.292 4.819 4.527 0.001 0.000 0.365 199 F C -0.249 175.523 175.800 -0.047 0.000 1.124 199 F CA -0.696 57.213 58.000 -0.152 0.000 1.166 199 F CB 0.167 38.965 39.000 -0.336 0.000 1.355 199 F HN 0.131 nan 8.300 nan 0.000 0.532 200 V N 4.076 123.904 119.914 -0.143 0.000 2.966 200 V HA 0.646 4.767 4.120 0.001 0.000 0.317 200 V C -0.365 175.775 176.094 0.076 0.000 1.070 200 V CA -0.939 61.353 62.300 -0.013 0.000 1.008 200 V CB 1.934 33.678 31.823 -0.131 0.000 1.070 200 V HN 0.799 nan 8.190 nan 0.000 0.457 201 M N 2.202 121.960 119.600 0.264 0.000 2.238 201 M HA 0.408 4.889 4.480 0.001 0.000 0.278 201 M C -0.832 175.494 176.300 0.042 0.000 1.040 201 M CA -0.446 54.951 55.300 0.161 0.000 0.969 201 M CB 2.201 34.838 32.600 0.062 0.000 1.694 201 M HN 0.893 nan 8.290 nan 0.000 0.472 202 K N 1.877 121.991 120.400 -0.478 0.000 2.339 202 K HA 0.278 4.599 4.320 0.001 0.000 0.286 202 K C 0.287 176.630 176.600 -0.428 0.000 1.050 202 K CA 0.026 55.765 56.287 -0.913 0.000 0.956 202 K CB 1.247 32.700 32.500 -1.746 0.000 0.990 202 K HN 0.724 nan 8.250 nan 0.000 0.475 203 S N 3.655 119.225 115.700 -0.217 0.000 2.184 203 S HA -0.122 4.349 4.470 0.001 0.000 0.159 203 S C 0.637 175.113 174.600 -0.208 0.000 1.364 203 S CA 1.111 59.206 58.200 -0.174 0.000 2.236 203 S CB -0.269 62.903 63.200 -0.047 0.000 0.365 203 S HN 1.001 nan 8.310 nan 0.000 0.359 204 N N 1.932 120.624 118.700 -0.013 0.000 2.371 204 N HA -0.339 4.402 4.740 0.001 0.000 0.235 204 N C 0.175 175.698 175.510 0.021 0.000 1.326 204 N CA 0.224 53.288 53.050 0.024 0.000 0.785 204 N CB -1.027 37.505 38.487 0.076 0.000 1.235 204 N HN 0.464 nan 8.380 nan 0.000 0.598 205 N N -1.873 116.814 118.700 -0.021 0.000 2.713 205 N HA -0.214 4.527 4.740 0.001 0.000 0.251 205 N C -0.851 174.622 175.510 -0.062 0.000 1.117 205 N CA 0.482 53.491 53.050 -0.067 0.000 0.770 205 N CB -0.446 38.008 38.487 -0.055 0.000 1.137 205 N HN 0.450 nan 8.380 nan 0.000 0.566 206 R N -0.871 119.646 120.500 0.029 0.000 2.404 206 R HA 0.205 4.546 4.340 0.001 0.000 0.291 206 R C -0.269 176.005 176.300 -0.043 0.000 1.025 206 R CA -0.467 55.626 56.100 -0.012 0.000 0.991 206 R CB 0.528 30.758 30.300 -0.116 0.000 1.053 206 R HN 0.110 nan 8.270 nan 0.000 0.479 207 W N 3.002 124.252 121.300 -0.083 0.000 2.437 207 W HA 0.162 4.823 4.660 0.001 0.000 0.312 207 W C -0.391 175.908 176.519 -0.366 0.000 1.242 207 W CA 0.008 57.295 57.345 -0.098 0.000 1.340 207 W CB 0.342 29.811 29.460 0.015 0.000 1.327 207 W HN 0.447 nan 8.180 nan 0.000 0.476 208 Y N 1.557 121.887 120.300 0.049 0.000 2.403 208 Y HA 0.232 4.783 4.550 0.001 0.000 0.323 208 Y C 0.404 176.265 175.900 -0.065 0.000 1.226 208 Y CA -0.967 57.111 58.100 -0.037 0.000 1.235 208 Y CB 1.274 39.711 38.460 -0.038 0.000 1.248 208 Y HN 0.245 nan 8.280 nan 0.000 0.489 209 Q N 2.855 122.675 119.800 0.032 0.000 2.368 209 Q HA 0.265 4.605 4.340 0.001 0.000 0.263 209 Q C -0.345 175.736 176.000 0.135 0.000 1.009 209 Q CA -0.539 55.273 55.803 0.016 0.000 0.818 209 Q CB 0.859 29.535 28.738 -0.104 0.000 1.239 209 Q HN 0.796 nan 8.270 nan 0.000 0.464 210 M N 1.634 121.362 119.600 0.212 0.000 2.447 210 M HA 0.278 4.759 4.480 0.001 0.000 0.266 210 M C 0.813 177.274 176.300 0.269 0.000 1.120 210 M CA 0.684 56.082 55.300 0.164 0.000 1.166 210 M CB 0.036 32.668 32.600 0.054 0.000 1.349 210 M HN 0.557 nan 8.290 nan 0.000 0.463 211 G N 0.483 109.517 108.800 0.389 0.000 2.659 211 G HA2 0.692 4.653 3.960 0.001 0.000 0.296 211 G HA3 0.692 4.653 3.960 0.001 0.000 0.296 211 G C -1.282 173.720 174.900 0.170 0.000 1.369 211 G CA -0.627 44.641 45.100 0.280 0.000 0.937 211 G HN 0.123 nan 8.290 nan 0.000 0.485 212 I N 0.996 121.655 120.570 0.148 0.000 2.359 212 I HA 0.220 4.391 4.170 0.001 0.000 0.294 212 I C 0.265 176.530 176.117 0.247 0.000 0.987 212 I CA -1.027 60.378 61.300 0.176 0.000 1.225 212 I CB 2.089 40.195 38.000 0.176 0.000 1.366 212 I HN 0.058 nan 8.210 nan 0.000 0.466 213 V N 5.745 125.834 119.914 0.291 0.000 2.452 213 V HA -0.076 4.045 4.120 0.001 0.000 0.286 213 V C 0.968 177.252 176.094 0.317 0.000 0.995 213 V CA 0.726 63.282 62.300 0.427 0.000 1.116 213 V CB 0.363 32.389 31.823 0.337 0.000 0.954 213 V HN 0.991 nan 8.190 nan 0.000 0.473 214 S N 6.137 121.976 115.700 0.231 0.000 2.612 214 S HA 0.285 4.755 4.470 0.001 0.000 0.193 214 S C 0.269 175.005 174.600 0.226 0.000 0.898 214 S CA -0.067 58.289 58.200 0.260 0.000 0.872 214 S CB 0.409 63.776 63.200 0.277 0.000 0.843 214 S HN 0.834 nan 8.310 nan 0.000 0.611 215 W N 0.484 121.777 121.300 -0.013 0.000 3.017 215 W HA 0.735 5.395 4.660 0.001 0.000 0.341 215 W C -0.409 176.123 176.519 0.022 0.000 1.180 215 W CA -0.703 56.609 57.345 -0.054 0.000 1.097 215 W CB 0.467 29.846 29.460 -0.134 0.000 1.468 215 W HN 0.636 nan 8.180 nan 0.000 0.584 216 G N 0.291 109.224 108.800 0.221 0.000 2.556 216 G HA2 0.366 4.326 3.960 0.001 0.000 0.294 216 G HA3 0.366 4.326 3.960 0.001 0.000 0.294 216 G C -1.616 173.415 174.900 0.219 0.000 1.516 216 G CA -0.848 44.290 45.100 0.063 0.000 0.824 216 G HN 0.497 nan 8.290 nan 0.000 0.535 220 c N 1.748 120.391 118.600 0.072 0.000 2.534 220 c HA 0.455 5.026 4.570 0.001 0.000 0.285 220 c C -0.334 173.788 174.090 0.054 0.000 1.505 220 c CA -0.702 55.670 56.329 0.072 0.000 1.715 220 c CB -1.546 41.025 42.510 0.101 0.000 2.935 220 c HN 0.060 nan 8.230 nan 0.000 0.540 221 R N 0.649 121.144 120.500 -0.009 0.000 6.214 221 R HA 0.008 4.349 4.340 0.001 0.000 0.254 221 R C -1.985 174.273 176.300 -0.070 0.000 0.907 221 R CA -0.043 56.044 56.100 -0.022 0.000 1.634 221 R CB 0.678 30.973 30.300 -0.007 0.000 1.185 221 R HN -0.257 nan 8.270 nan 0.000 0.764 222 D N 1.510 121.880 120.400 -0.050 0.000 2.458 222 D HA -0.048 4.593 4.640 0.001 0.000 0.243 222 D C 1.481 177.729 176.300 -0.086 0.000 1.146 222 D CA 0.853 54.812 54.000 -0.068 0.000 0.877 222 D CB 0.572 41.356 40.800 -0.026 0.000 1.176 222 D HN 0.284 nan 8.370 nan 0.000 0.461 223 G N 1.710 110.418 108.800 -0.153 0.000 2.176 223 G HA2 -0.230 3.731 3.960 0.001 0.000 0.253 223 G HA3 -0.230 3.731 3.960 0.001 0.000 0.253 223 G C 0.328 175.137 174.900 -0.152 0.000 0.979 223 G CA 0.030 45.071 45.100 -0.099 0.000 0.641 223 G HN 0.416 nan 8.290 nan 0.000 0.530 224 K N -0.480 119.730 120.400 -0.316 0.000 2.281 224 K HA 0.798 5.119 4.320 0.001 0.000 0.242 224 K C -0.902 175.363 176.600 -0.558 0.000 0.971 224 K CA -0.676 55.479 56.287 -0.220 0.000 0.834 224 K CB 1.695 34.160 32.500 -0.059 0.000 1.181 224 K HN 0.204 nan 8.250 nan 0.000 0.435 225 Y N -1.516 118.737 120.300 -0.078 0.000 2.581 225 Y HA 0.481 5.032 4.550 0.001 0.000 0.345 225 Y C 0.758 176.400 175.900 -0.429 0.000 1.036 225 Y CA -1.172 56.784 58.100 -0.241 0.000 1.042 225 Y CB 1.913 40.160 38.460 -0.354 0.000 1.289 225 Y HN 0.670 nan 8.280 nan 0.000 0.471 226 G N 0.857 109.446 108.800 -0.352 0.000 2.372 226 G HA2 0.489 4.450 3.960 0.001 0.000 0.283 226 G HA3 0.489 4.450 3.960 0.001 0.000 0.283 226 G C -1.543 172.561 174.900 -1.327 0.000 1.177 226 G CA -0.251 44.448 45.100 -0.668 0.000 0.842 226 G HN 0.308 nan 8.290 nan 0.000 0.503 227 F N 1.285 120.450 119.950 -1.309 0.000 2.404 227 F HA 0.420 4.948 4.527 0.001 0.000 0.354 227 F C -0.504 174.626 175.800 -1.116 0.000 1.122 227 F CA -0.587 56.664 58.000 -1.248 0.000 1.080 227 F CB 1.507 39.651 39.000 -1.428 0.000 1.131 227 F HN 0.297 nan 8.300 nan 0.000 0.471 228 Y N 0.846 120.769 120.300 -0.628 0.000 2.352 228 Y HA 0.352 4.903 4.550 0.002 0.000 0.339 228 Y C 0.596 176.200 175.900 -0.494 0.000 0.992 228 Y CA -1.622 56.067 58.100 -0.685 0.000 1.100 228 Y CB 1.071 38.758 38.460 -1.287 0.000 1.192 228 Y HN 0.450 nan 8.280 nan 0.000 0.458 229 T N 3.555 118.118 114.554 0.014 0.000 2.908 229 T HA -0.099 4.252 4.350 0.001 0.000 0.301 229 T C 0.022 174.830 174.700 0.180 0.000 1.019 229 T CA 0.141 62.313 62.100 0.121 0.000 1.152 229 T CB -0.211 68.752 68.868 0.157 0.000 0.966 229 T HN 0.516 nan 8.240 nan 0.000 0.540 230 H N 4.598 123.777 119.070 0.182 0.000 3.067 230 H HA 0.136 4.693 4.556 0.001 0.000 0.265 230 H C 1.106 176.590 175.328 0.260 0.000 1.234 230 H CA -0.363 55.882 56.048 0.330 0.000 1.452 230 H CB 0.242 30.188 29.762 0.308 0.000 1.527 230 H HN 0.399 nan 8.280 nan 0.000 0.486 231 V N 6.143 126.182 119.914 0.209 0.000 2.252 231 V HA -0.331 3.790 4.120 0.001 0.000 0.249 231 V C 2.215 178.445 176.094 0.228 0.000 1.056 231 V CA 2.046 64.468 62.300 0.203 0.000 1.022 231 V CB -0.907 31.020 31.823 0.174 0.000 0.641 231 V HN 0.619 nan 8.190 nan 0.000 0.445 232 F N 1.466 121.459 119.950 0.072 0.000 2.087 232 F HA -0.242 4.285 4.527 0.001 0.000 0.299 232 F C 2.623 178.565 175.800 0.237 0.000 1.100 232 F CA 1.875 59.956 58.000 0.135 0.000 1.226 232 F CB -0.360 38.690 39.000 0.084 0.000 0.983 232 F HN 0.021 nan 8.300 nan 0.000 0.479 233 R N 0.582 121.265 120.500 0.304 0.000 2.091 233 R HA -0.127 4.214 4.340 0.001 0.000 0.238 233 R C 2.219 178.514 176.300 -0.008 0.000 1.136 233 R CA 1.688 57.826 56.100 0.063 0.000 0.959 233 R CB -1.479 28.908 30.300 0.145 0.000 0.856 233 R HN 0.395 nan 8.270 nan 0.000 0.437 234 L N 1.127 122.413 121.223 0.105 0.000 2.599 234 L HA 0.069 4.410 4.340 0.001 0.000 0.230 234 L C 2.439 179.421 176.870 0.186 0.000 1.141 234 L CA 0.249 55.195 54.840 0.175 0.000 0.877 234 L CB -0.357 41.840 42.059 0.231 0.000 1.009 234 L HN 0.163 nan 8.230 nan 0.000 0.447 235 K N 1.725 122.145 120.400 0.034 0.000 2.044 235 K HA -0.296 4.025 4.320 0.001 0.000 0.210 235 K C 2.126 178.733 176.600 0.011 0.000 1.049 235 K CA 2.033 58.325 56.287 0.008 0.000 0.927 235 K CB 0.024 32.470 32.500 -0.090 0.000 0.713 235 K HN 0.125 nan 8.250 nan 0.000 0.443 236 K N -0.040 120.350 120.400 -0.016 0.000 2.059 236 K HA -0.233 4.088 4.320 0.001 0.000 0.212 236 K C 1.906 178.548 176.600 0.069 0.000 1.050 236 K CA 2.151 58.444 56.287 0.009 0.000 0.927 236 K CB -0.509 31.997 32.500 0.010 0.000 0.714 236 K HN 0.389 nan 8.250 nan 0.000 0.447 237 W N 1.390 122.658 121.300 -0.053 0.000 2.353 237 W HA -0.167 4.494 4.660 0.002 0.000 0.319 237 W C 1.564 178.017 176.519 -0.111 0.000 1.207 237 W CA 2.117 59.417 57.345 -0.077 0.000 1.291 237 W CB -0.547 28.893 29.460 -0.032 0.000 1.159 237 W HN 0.082 nan 8.180 nan 0.000 0.478 238 I N -0.729 119.786 120.570 -0.091 0.000 2.147 238 I HA -0.423 3.748 4.170 0.001 0.000 0.245 238 I C 1.898 177.744 176.117 -0.452 0.000 1.059 238 I CA 1.166 62.232 61.300 -0.389 0.000 1.320 238 I CB -0.619 37.300 38.000 -0.136 0.000 1.021 238 I HN -0.347 nan 8.210 nan 0.000 0.415 239 Q N 0.611 120.259 119.800 -0.254 0.000 1.993 239 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 239 Q C 1.916 177.759 176.000 -0.261 0.000 0.984 239 Q CA 0.787 56.461 55.803 -0.214 0.000 0.837 239 Q CB -0.186 28.487 28.738 -0.108 0.000 0.902 239 Q HN 0.436 nan 8.270 nan 0.000 0.423 240 K N 1.159 121.417 120.400 -0.237 0.000 2.144 240 K HA -0.134 4.187 4.320 0.001 0.000 0.209 240 K C 1.703 178.098 176.600 -0.342 0.000 1.047 240 K CA 0.468 56.618 56.287 -0.229 0.000 0.927 240 K CB 0.116 32.521 32.500 -0.159 0.000 0.716 240 K HN 0.025 nan 8.250 nan 0.000 0.454 241 V N 1.330 120.895 119.914 -0.581 0.000 2.244 241 V HA -0.194 3.927 4.120 0.001 0.000 0.244 241 V C 2.192 178.050 176.094 -0.393 0.000 1.042 241 V CA 1.051 62.965 62.300 -0.643 0.000 1.006 241 V CB -0.131 31.090 31.823 -1.004 0.000 0.641 241 V HN 0.022 nan 8.190 nan 0.000 0.446 242 I N 0.356 120.644 120.570 -0.470 0.000 2.179 242 I HA -0.245 3.926 4.170 0.001 0.000 0.242 242 I C 2.089 178.199 176.117 -0.012 0.000 1.088 242 I CA 1.745 62.911 61.300 -0.224 0.000 1.357 242 I CB -0.662 37.119 38.000 -0.365 0.000 1.051 242 I HN 0.317 nan 8.210 nan 0.000 0.409 243 D N 0.731 121.081 120.400 -0.084 0.000 2.309 243 D HA -0.116 4.525 4.640 0.001 0.000 0.212 243 D C 2.176 178.467 176.300 -0.015 0.000 0.968 243 D CA 0.823 54.804 54.000 -0.032 0.000 0.882 243 D CB -0.186 40.584 40.800 -0.051 0.000 0.918 243 D HN 0.310 nan 8.370 nan 0.000 0.503 244 R N -0.249 120.231 120.500 -0.034 0.000 2.240 244 R HA 0.094 4.435 4.340 0.001 0.000 0.203 244 R C 1.662 177.978 176.300 0.028 0.000 1.011 244 R CA 0.044 56.130 56.100 -0.025 0.000 1.007 244 R CB 0.146 30.397 30.300 -0.082 0.000 0.911 244 R HN 0.141 nan 8.270 nan 0.000 0.468 245 L N -0.490 120.786 121.223 0.088 0.000 2.141 245 L HA -0.032 4.309 4.340 0.001 0.000 0.209 245 L C 1.409 178.326 176.870 0.079 0.000 1.094 245 L CA 2.015 56.932 54.840 0.127 0.000 0.763 245 L CB -0.930 41.264 42.059 0.226 0.000 0.908 245 L HN 0.460 nan 8.230 nan 0.000 0.437 246 G N -2.174 106.664 108.800 0.063 0.000 2.198 246 G HA2 0.167 4.128 3.960 0.001 0.000 0.057 246 G HA3 0.167 4.128 3.960 0.001 0.000 0.057 246 G C -0.614 174.311 174.900 0.040 0.000 0.803 246 G CA 0.423 45.549 45.100 0.043 0.000 1.140 246 G HN 0.250 nan 8.290 nan 0.000 0.405 247 S N 0.000 115.724 115.700 0.040 0.000 2.498 247 S HA 0.000 4.471 4.470 0.001 0.000 0.327 247 S CA 0.000 58.222 58.200 0.037 0.000 1.107 247 S CB 0.000 63.216 63.200 0.027 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517