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 2anm_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 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 0.000 176.152 176.117 0.058 0.000 1.063 16 I CA 0.000 61.336 61.300 0.060 0.000 1.566 16 I CB 0.000 38.020 38.000 0.033 0.000 1.214 17 V N 6.007 125.960 119.914 0.066 0.000 2.427 17 V HA 0.476 4.597 4.120 0.003 0.000 0.286 17 V C 0.778 176.909 176.094 0.063 0.000 1.034 17 V CA -0.305 62.031 62.300 0.060 0.000 0.893 17 V CB 1.433 33.292 31.823 0.060 0.000 0.982 17 V HN 0.855 nan 8.190 nan 0.000 0.452 18 E N 1.652 121.882 120.200 0.050 0.000 2.791 18 E HA -0.182 4.169 4.350 0.003 0.000 0.271 18 E C 0.622 177.253 176.600 0.051 0.000 1.044 18 E CA 1.039 57.467 56.400 0.047 0.000 0.814 18 E CB -1.190 28.541 29.700 0.052 0.000 1.400 18 E HN 0.997 nan 8.360 nan 0.000 0.423 19 G N -0.141 108.687 108.800 0.046 0.000 2.695 19 G HA2 0.686 4.647 3.960 0.003 0.000 0.213 19 G HA3 0.686 4.647 3.960 0.003 0.000 0.213 19 G C 0.014 174.929 174.900 0.026 0.000 1.406 19 G CA 0.456 45.580 45.100 0.040 0.000 1.049 19 G HN 0.412 nan 8.290 nan 0.000 0.573 20 S N -1.451 114.258 115.700 0.015 0.000 2.625 20 S HA 0.454 4.926 4.470 0.003 0.000 0.271 20 S C -1.863 172.739 174.600 0.002 0.000 1.161 20 S CA -0.890 57.317 58.200 0.012 0.000 0.820 20 S CB 1.794 65.004 63.200 0.017 0.000 1.137 20 S HN 0.349 nan 8.310 nan 0.000 0.470 21 D N 1.668 122.075 120.400 0.011 0.000 2.458 21 D HA 0.509 5.150 4.640 0.003 0.000 0.243 21 D C 0.497 176.818 176.300 0.035 0.000 1.146 21 D CA 0.460 54.472 54.000 0.019 0.000 0.877 21 D CB 0.820 41.646 40.800 0.044 0.000 1.176 21 D HN 0.857 nan 8.370 nan 0.000 0.461 22 A N 2.960 125.803 122.820 0.039 0.000 2.351 22 A HA 0.335 4.657 4.320 0.003 0.000 0.257 22 A C 0.597 178.242 177.584 0.101 0.000 1.087 22 A CA -0.597 51.459 52.037 0.031 0.000 0.798 22 A CB 0.293 19.277 19.000 -0.026 0.000 1.033 22 A HN 0.601 nan 8.150 nan 0.000 0.488 23 E N 1.668 121.865 120.200 -0.005 0.000 2.280 23 E HA 0.423 4.775 4.350 0.003 0.000 0.264 23 E C -0.598 175.908 176.600 -0.157 0.000 1.064 23 E CA -0.900 55.465 56.400 -0.059 0.000 0.900 23 E CB 0.569 30.236 29.700 -0.055 0.000 1.123 23 E HN 0.416 nan 8.360 nan 0.000 0.418 24 I N 1.504 121.930 120.570 -0.241 0.000 2.741 24 I HA -0.024 4.148 4.170 0.003 0.000 0.288 24 I C 1.463 177.501 176.117 -0.131 0.000 1.192 24 I CA 1.403 62.558 61.300 -0.241 0.000 1.426 24 I CB -0.772 37.131 38.000 -0.162 0.000 1.367 24 I HN 1.034 nan 8.210 nan 0.000 0.563 25 G N 5.465 114.208 108.800 -0.094 0.000 2.179 25 G HA2 -0.343 3.619 3.960 0.003 0.000 0.257 25 G HA3 -0.343 3.619 3.960 0.003 0.000 0.257 25 G C 0.924 175.654 174.900 -0.284 0.000 1.010 25 G CA 0.653 45.657 45.100 -0.160 0.000 0.736 25 G HN 0.677 nan 8.290 nan 0.000 0.513 26 M N -0.226 119.204 119.600 -0.284 0.000 2.349 26 M HA 0.177 4.659 4.480 0.003 0.000 0.266 26 M C 0.778 176.704 176.300 -0.623 0.000 1.076 26 M CA 1.809 56.896 55.300 -0.356 0.000 1.126 26 M CB 0.311 32.770 32.600 -0.236 0.000 1.392 26 M HN 0.190 nan 8.290 nan 0.000 0.440 27 S N 1.188 116.474 115.700 -0.689 0.000 2.300 27 S HA 0.281 4.753 4.470 0.003 0.000 0.172 27 S C -2.017 171.910 174.600 -1.122 0.000 1.484 27 S CA -0.934 56.585 58.200 -1.135 0.000 1.265 27 S CB 0.791 63.616 63.200 -0.625 0.000 1.313 27 S HN 0.308 nan 8.310 nan 0.000 0.387 28 P HA -0.053 nan 4.420 nan 0.000 0.234 28 P C 0.396 177.515 177.300 -0.303 0.000 1.162 28 P CA 0.724 63.511 63.100 -0.523 0.000 0.759 28 P CB -0.327 31.150 31.700 -0.371 0.000 0.813 29 W N -1.398 119.892 121.300 -0.018 0.000 3.107 29 W HA 0.427 5.088 4.660 0.002 0.000 0.293 29 W C 0.578 177.127 176.519 0.050 0.000 1.239 29 W CA -0.649 56.700 57.345 0.008 0.000 1.653 29 W CB -1.399 28.050 29.460 -0.018 0.000 1.068 29 W HN -0.202 nan 8.180 nan 0.000 0.615 30 Q N 2.519 122.344 119.800 0.041 0.000 2.263 30 Q HA 0.253 4.594 4.340 0.003 0.000 0.289 30 Q C -0.726 175.417 176.000 0.238 0.000 1.061 30 Q CA 0.449 56.331 55.803 0.132 0.000 0.927 30 Q CB 0.685 29.378 28.738 -0.076 0.000 1.154 30 Q HN 0.135 nan 8.270 nan 0.000 0.378 31 V N 5.822 125.912 119.914 0.295 0.000 2.680 31 V HA 0.467 4.588 4.120 0.003 0.000 0.309 31 V C -0.320 176.009 176.094 0.392 0.000 1.052 31 V CA -0.898 61.587 62.300 0.308 0.000 0.908 31 V CB 1.922 33.889 31.823 0.239 0.000 1.001 31 V HN 0.945 nan 8.190 nan 0.000 0.431 32 M N 4.286 124.078 119.600 0.320 0.000 2.205 32 M HA 0.572 5.054 4.480 0.003 0.000 0.344 32 M C -1.691 174.727 176.300 0.197 0.000 1.085 32 M CA -0.815 54.642 55.300 0.260 0.000 1.001 32 M CB 1.303 33.860 32.600 -0.072 0.000 1.626 32 M HN 0.534 nan 8.290 nan 0.000 0.442 33 L N 5.965 127.307 121.223 0.198 0.000 2.268 33 L HA 0.410 4.752 4.340 0.003 0.000 0.289 33 L C -1.435 175.536 176.870 0.169 0.000 1.064 33 L CA 0.407 55.339 54.840 0.155 0.000 0.824 33 L CB 0.311 42.433 42.059 0.106 0.000 1.202 33 L HN 0.594 nan 8.230 nan 0.000 0.433 34 F N 4.408 124.358 119.950 -0.000 0.000 2.443 34 F HA 0.531 5.060 4.527 0.002 0.000 0.335 34 F C 0.718 176.508 175.800 -0.016 0.000 1.104 34 F CA -0.415 57.572 58.000 -0.021 0.000 1.013 34 F CB 1.012 39.989 39.000 -0.038 0.000 1.136 34 F HN 0.479 nan 8.300 nan 0.000 0.470 35 R N 1.499 121.704 120.500 -0.491 0.000 2.542 35 R HA 0.357 4.699 4.340 0.003 0.000 0.227 35 R C -0.341 175.825 176.300 -0.223 0.000 1.257 35 R CA -0.567 55.358 56.100 -0.292 0.000 1.053 35 R CB 0.825 30.945 30.300 -0.300 0.000 1.463 35 R HN 0.601 nan 8.270 nan 0.000 0.550 36 S N 1.792 117.456 115.700 -0.061 0.000 2.465 36 S HA 0.187 4.659 4.470 0.003 0.000 0.280 36 S C -1.796 172.764 174.600 -0.068 0.000 1.232 36 S CA -1.522 56.645 58.200 -0.056 0.000 1.066 36 S CB 0.375 63.555 63.200 -0.033 0.000 0.929 36 S HN 0.372 nan 8.310 nan 0.000 0.494 37 P HA 0.121 nan 4.420 nan 0.000 0.282 37 P C -0.995 176.222 177.300 -0.138 0.000 1.286 37 P CA -0.342 62.709 63.100 -0.080 0.000 0.777 37 P CB 0.401 32.059 31.700 -0.071 0.000 1.184 38 Q N 0.333 120.064 119.800 -0.116 0.000 2.430 38 Q HA 0.292 4.634 4.340 0.003 0.000 0.245 38 Q C -0.485 175.311 176.000 -0.340 0.000 1.021 38 Q CA -0.136 55.555 55.803 -0.186 0.000 0.867 38 Q CB 0.832 29.666 28.738 0.159 0.000 1.210 38 Q HN 0.417 nan 8.270 nan 0.000 0.487 39 E N 0.944 120.635 120.200 -0.849 0.000 2.437 39 E HA 0.362 4.714 4.350 0.003 0.000 0.280 39 E C -1.483 174.687 176.600 -0.716 0.000 1.044 39 E CA -1.155 54.910 56.400 -0.557 0.000 0.826 39 E CB 0.967 30.523 29.700 -0.241 0.000 1.358 39 E HN 0.221 nan 8.360 nan 0.000 0.459 40 L N 1.348 122.454 121.223 -0.194 0.000 2.455 40 L HA 0.198 4.539 4.340 0.003 0.000 0.272 40 L C -0.349 176.484 176.870 -0.061 0.000 1.174 40 L CA 0.223 55.048 54.840 -0.024 0.000 0.869 40 L CB 0.694 42.802 42.059 0.083 0.000 1.130 40 L HN 0.823 nan 8.230 nan 0.000 0.474 41 L N 4.192 125.401 121.223 -0.024 0.000 2.515 41 L HA 0.415 4.757 4.340 0.003 0.000 0.202 41 L C 0.106 177.010 176.870 0.056 0.000 1.056 41 L CA 0.778 55.610 54.840 -0.012 0.000 0.847 41 L CB 0.577 42.610 42.059 -0.042 0.000 1.131 41 L HN 0.777 nan 8.230 nan 0.000 0.484 42 c N -2.417 116.242 118.600 0.098 0.000 3.295 42 c HA 0.700 5.272 4.570 0.003 0.000 0.341 42 c C 0.231 174.442 174.090 0.202 0.000 1.418 42 c CA -0.703 55.702 56.329 0.127 0.000 1.240 42 c CB 0.930 43.475 42.510 0.059 0.000 1.562 42 c HN 0.457 nan 8.230 nan 0.000 0.457 43 G N -0.038 108.885 108.800 0.206 0.000 2.521 43 G HA2 0.922 4.883 3.960 0.003 0.000 0.323 43 G HA3 0.922 4.883 3.960 0.003 0.000 0.323 43 G C -0.734 174.288 174.900 0.205 0.000 1.211 43 G CA 0.375 45.628 45.100 0.256 0.000 0.979 43 G HN 1.702 nan 8.290 nan 0.000 0.490 44 A N -0.906 122.049 122.820 0.224 0.000 2.483 44 A HA 0.837 5.159 4.320 0.003 0.000 0.294 44 A C -0.497 177.227 177.584 0.234 0.000 1.077 44 A CA 0.185 52.345 52.037 0.205 0.000 0.633 44 A CB 0.919 20.032 19.000 0.189 0.000 1.318 44 A HN 2.199 nan 8.150 nan 0.000 0.455 45 S N -0.648 115.189 115.700 0.229 0.000 2.546 45 S HA 0.675 5.147 4.470 0.003 0.000 0.274 45 S C -1.311 173.432 174.600 0.240 0.000 1.121 45 S CA -0.561 57.793 58.200 0.257 0.000 0.887 45 S CB 1.432 64.765 63.200 0.221 0.000 1.094 45 S HN 1.906 nan 8.310 nan 0.000 0.474 46 L N 3.424 124.808 121.223 0.268 0.000 2.281 46 L HA 0.561 4.903 4.340 0.003 0.000 0.285 46 L C 0.515 177.496 176.870 0.185 0.000 1.074 46 L CA -0.333 54.648 54.840 0.235 0.000 0.817 46 L CB 0.498 42.699 42.059 0.236 0.000 1.168 46 L HN 0.852 nan 8.230 nan 0.000 0.434 47 I N 1.273 121.954 120.570 0.185 0.000 4.082 47 I HA 0.427 4.599 4.170 0.003 0.000 0.337 47 I C 0.246 176.449 176.117 0.143 0.000 1.352 47 I CA 0.218 61.592 61.300 0.123 0.000 1.097 47 I CB -0.034 38.034 38.000 0.115 0.000 1.048 47 I HN 0.608 nan 8.210 nan 0.000 0.393 48 S N 0.462 116.301 115.700 0.231 0.000 2.669 48 S HA 0.158 4.629 4.470 0.003 0.000 0.266 48 S C -0.263 174.571 174.600 0.391 0.000 1.149 48 S CA 0.047 58.424 58.200 0.295 0.000 0.842 48 S CB 0.837 64.230 63.200 0.321 0.000 1.160 48 S HN 0.251 nan 8.310 nan 0.000 0.487 49 D N -0.038 120.580 120.400 0.363 0.000 2.317 49 D HA 0.111 4.752 4.640 0.003 0.000 0.211 49 D C 1.388 177.752 176.300 0.107 0.000 0.966 49 D CA 0.517 54.634 54.000 0.196 0.000 0.876 49 D CB 0.017 40.776 40.800 -0.069 0.000 0.927 49 D HN 0.367 nan 8.370 nan 0.000 0.519 50 R N -1.501 119.072 120.500 0.122 0.000 2.487 50 R HA 0.196 4.537 4.340 0.003 0.000 0.272 50 R C -0.734 175.382 176.300 -0.306 0.000 0.928 50 R CA -0.141 55.899 56.100 -0.101 0.000 1.077 50 R CB 0.521 30.713 30.300 -0.181 0.000 1.265 50 R HN 0.153 nan 8.270 nan 0.000 0.537 51 W N 0.908 122.263 121.300 0.093 0.000 2.666 51 W HA 0.430 5.091 4.660 0.002 0.000 0.334 51 W C -0.174 176.409 176.519 0.107 0.000 1.051 51 W CA -0.803 56.595 57.345 0.089 0.000 1.224 51 W CB 1.604 31.100 29.460 0.060 0.000 1.405 51 W HN -0.306 nan 8.180 nan 0.000 0.513 52 V N 1.614 121.726 119.914 0.331 0.000 2.735 52 V HA 0.749 4.871 4.120 0.003 0.000 0.310 52 V C -1.440 174.821 176.094 0.279 0.000 1.061 52 V CA -1.285 61.172 62.300 0.262 0.000 0.913 52 V CB 1.509 33.447 31.823 0.193 0.000 1.005 52 V HN 0.453 nan 8.190 nan 0.000 0.428 53 L N 3.227 124.595 121.223 0.241 0.000 2.334 53 L HA 0.967 5.308 4.340 0.003 0.000 0.276 53 L C 0.033 177.023 176.870 0.200 0.000 1.014 53 L CA 0.752 55.731 54.840 0.231 0.000 0.815 53 L CB 1.856 44.041 42.059 0.209 0.000 1.268 53 L HN 1.230 nan 8.230 nan 0.000 0.428 54 T N 2.524 117.189 114.554 0.185 0.000 2.711 54 T HA 0.765 5.117 4.350 0.003 0.000 0.302 54 T C -1.589 173.162 174.700 0.085 0.000 1.373 54 T CA -0.044 62.134 62.100 0.130 0.000 1.000 54 T CB 1.055 69.983 68.868 0.099 0.000 1.483 54 T HN 0.868 nan 8.240 nan 0.000 0.499 55 A N 0.933 123.751 122.820 -0.002 0.000 2.328 55 A HA 0.722 5.043 4.320 0.003 0.000 0.284 55 A C 1.506 178.961 177.584 -0.215 0.000 1.160 55 A CA 0.295 52.282 52.037 -0.083 0.000 0.818 55 A CB 0.296 19.215 19.000 -0.135 0.000 1.087 55 A HN 1.251 nan 8.150 nan 0.000 0.504 56 A N 1.838 124.511 122.820 -0.245 0.000 1.908 56 A HA -0.205 4.117 4.320 0.003 0.000 0.218 56 A C 1.835 179.198 177.584 -0.369 0.000 1.181 56 A CA 1.903 53.683 52.037 -0.428 0.000 0.627 56 A CB -1.137 17.288 19.000 -0.958 0.000 0.818 56 A HN 1.136 nan 8.150 nan 0.000 0.445 57 H N -1.524 117.434 119.070 -0.187 0.000 2.541 57 H HA -0.125 4.433 4.556 0.002 0.000 0.289 57 H C 1.836 177.183 175.328 0.032 0.000 1.054 57 H CA 1.387 57.467 56.048 0.054 0.000 1.250 57 H CB -0.859 29.003 29.762 0.167 0.000 1.369 57 H HN 0.441 nan 8.280 nan 0.000 0.578 58 c N 1.047 119.410 118.600 -0.394 0.000 2.446 58 c HA 0.165 4.736 4.570 0.003 0.000 0.279 58 c C 1.617 175.660 174.090 -0.079 0.000 1.366 58 c CA -0.103 56.096 56.329 -0.218 0.000 1.763 58 c CB -0.661 41.719 42.510 -0.216 0.000 1.929 58 c HN 0.341 nan 8.230 nan 0.000 0.509 59 L N 0.197 121.373 121.223 -0.078 0.000 2.365 59 L HA 0.450 4.791 4.340 0.003 0.000 0.267 59 L C 0.688 177.539 176.870 -0.031 0.000 1.033 59 L CA -0.143 54.670 54.840 -0.045 0.000 0.802 59 L CB 0.965 42.999 42.059 -0.040 0.000 1.267 59 L HN 0.134 nan 8.230 nan 0.000 0.457 60 T N -3.714 110.816 114.554 -0.040 0.000 2.937 60 T HA 0.283 4.634 4.350 0.003 0.000 0.283 60 T C 0.737 175.411 174.700 -0.043 0.000 1.012 60 T CA -0.657 61.416 62.100 -0.045 0.000 0.997 60 T CB 1.588 70.429 68.868 -0.045 0.000 1.136 60 T HN 0.518 nan 8.240 nan 0.000 0.551 61 E N 0.908 121.076 120.200 -0.054 0.000 2.108 61 E HA -0.184 4.167 4.350 0.003 0.000 0.203 61 E C 1.663 178.242 176.600 -0.035 0.000 1.022 61 E CA 2.097 58.467 56.400 -0.051 0.000 0.823 61 E CB -0.599 29.062 29.700 -0.066 0.000 0.744 61 E HN 0.753 nan 8.360 nan 0.000 0.456 62 N N 0.256 118.936 118.700 -0.034 0.000 2.461 62 N HA -0.022 4.719 4.740 0.003 0.000 0.188 62 N C 0.314 175.812 175.510 -0.021 0.000 1.134 62 N CA 0.464 53.499 53.050 -0.025 0.000 0.878 62 N CB 0.380 38.851 38.487 -0.026 0.000 0.972 62 N HN 0.132 nan 8.380 nan 0.000 0.456 63 D N -0.134 120.251 120.400 -0.025 0.000 2.350 63 D HA 0.110 4.752 4.640 0.003 0.000 0.213 63 D C 0.094 176.381 176.300 -0.022 0.000 1.031 63 D CA 0.459 54.443 54.000 -0.027 0.000 0.861 63 D CB 0.864 41.642 40.800 -0.035 0.000 0.926 63 D HN 0.225 nan 8.370 nan 0.000 0.520 64 L N 0.647 121.865 121.223 -0.009 0.000 2.323 64 L HA 0.496 4.837 4.340 0.003 0.000 0.265 64 L C -0.519 176.375 176.870 0.039 0.000 1.012 64 L CA -0.707 54.140 54.840 0.012 0.000 0.820 64 L CB 2.733 44.799 42.059 0.011 0.000 1.334 64 L HN -0.283 nan 8.230 nan 0.000 0.427 65 L N 1.579 122.853 121.223 0.084 0.000 2.370 65 L HA 0.606 4.947 4.340 0.003 0.000 0.266 65 L C -1.091 175.850 176.870 0.118 0.000 1.002 65 L CA -0.901 54.000 54.840 0.101 0.000 0.818 65 L CB 2.671 44.816 42.059 0.145 0.000 1.325 65 L HN 0.217 nan 8.230 nan 0.000 0.418 66 V N 3.216 123.183 119.914 0.087 0.000 2.384 66 V HA 0.435 4.556 4.120 0.003 0.000 0.287 66 V C -0.241 175.900 176.094 0.078 0.000 1.020 66 V CA -0.536 61.821 62.300 0.094 0.000 0.850 66 V CB 1.600 33.472 31.823 0.082 0.000 0.987 66 V HN 0.655 nan 8.190 nan 0.000 0.436 67 R N 5.818 126.363 120.500 0.074 0.000 2.288 67 R HA 0.635 4.976 4.340 0.003 0.000 0.326 67 R C -0.945 175.396 176.300 0.068 0.000 0.959 67 R CA -0.376 55.740 56.100 0.027 0.000 0.834 67 R CB 1.471 31.722 30.300 -0.080 0.000 1.157 67 R HN 0.593 nan 8.270 nan 0.000 0.470 68 I N 0.606 121.225 120.570 0.082 0.000 2.498 68 I HA 0.395 4.566 4.170 0.003 0.000 0.301 68 I C 1.181 177.357 176.117 0.099 0.000 0.984 68 I CA -0.358 61.014 61.300 0.120 0.000 1.204 68 I CB 1.854 39.936 38.000 0.137 0.000 1.362 68 I HN 0.867 nan 8.210 nan 0.000 0.471 69 G N 3.130 112.005 108.800 0.125 0.000 2.157 69 G HA2 -0.220 3.742 3.960 0.003 0.000 0.248 69 G HA3 -0.220 3.742 3.960 0.003 0.000 0.248 69 G C 0.180 175.128 174.900 0.081 0.000 0.979 69 G CA -0.318 44.850 45.100 0.112 0.000 0.650 69 G HN 0.597 nan 8.290 nan 0.000 0.529 70 K N -1.187 119.295 120.400 0.136 0.000 2.107 70 K HA 0.576 4.897 4.320 0.003 0.000 0.251 70 K C 0.772 177.590 176.600 0.363 0.000 1.012 70 K CA -0.091 56.290 56.287 0.157 0.000 0.920 70 K CB 1.022 33.545 32.500 0.038 0.000 1.033 70 K HN 0.318 nan 8.250 nan 0.000 0.478 71 H N -0.805 118.379 119.070 0.189 0.000 2.276 71 H HA 0.126 4.684 4.556 0.003 0.000 0.199 71 H C 0.024 175.545 175.328 0.321 0.000 0.867 71 H CA 0.186 56.373 56.048 0.231 0.000 0.948 71 H CB 0.409 30.207 29.762 0.060 0.000 1.251 71 H HN 0.445 nan 8.280 nan 0.000 0.388 72 S N 0.629 116.373 115.700 0.073 0.000 2.580 72 S HA 0.169 4.640 4.470 0.003 0.000 0.274 72 S C 1.403 175.913 174.600 -0.151 0.000 1.329 72 S CA -0.361 57.815 58.200 -0.042 0.000 1.036 72 S CB 0.967 64.137 63.200 -0.050 0.000 0.919 72 S HN 0.527 nan 8.310 nan 0.000 0.515 73 R N 1.393 121.796 120.500 -0.161 0.000 2.062 73 R HA -0.049 4.292 4.340 0.003 0.000 0.226 73 R C 1.894 178.005 176.300 -0.315 0.000 1.125 73 R CA 2.018 57.867 56.100 -0.417 0.000 0.966 73 R CB -0.647 29.598 30.300 -0.091 0.000 0.861 73 R HN 0.854 nan 8.270 nan 0.000 0.433 74 T N -1.260 113.202 114.554 -0.153 0.000 3.015 74 T HA 0.230 4.582 4.350 0.003 0.000 0.250 74 T C 0.635 175.276 174.700 -0.098 0.000 1.057 74 T CA -0.543 61.497 62.100 -0.101 0.000 1.066 74 T CB 0.125 68.973 68.868 -0.033 0.000 0.959 74 T HN -0.024 nan 8.240 nan 0.000 0.488 75 R N 1.128 121.572 120.500 -0.093 0.000 2.641 75 R HA 0.400 4.741 4.340 0.003 0.000 0.269 75 R C -0.138 176.118 176.300 -0.073 0.000 1.074 75 R CA -0.643 55.419 56.100 -0.062 0.000 1.133 75 R CB 0.092 30.357 30.300 -0.057 0.000 1.029 75 R HN 0.390 nan 8.270 nan 0.000 0.488 76 Y N 0.951 121.166 120.300 -0.141 0.000 2.616 76 Y HA 0.497 5.048 4.550 0.002 0.000 0.389 76 Y C -0.165 175.664 175.900 -0.119 0.000 1.342 76 Y CA -1.024 56.982 58.100 -0.157 0.000 1.625 76 Y CB 0.909 39.288 38.460 -0.136 0.000 1.685 76 Y HN 0.578 nan 8.280 nan 0.000 0.650 77 R N 1.089 121.189 120.500 -0.667 0.000 2.563 77 R HA 0.214 4.556 4.340 0.003 0.000 0.262 77 R C -0.694 175.446 176.300 -0.267 0.000 1.128 77 R CA 0.223 56.041 56.100 -0.470 0.000 0.969 77 R CB 0.435 30.633 30.300 -0.170 0.000 1.251 77 R HN 0.981 nan 8.270 nan 0.000 0.442 78 N N 1.792 120.380 118.700 -0.186 0.000 2.955 78 N HA -0.256 4.486 4.740 0.003 0.000 0.230 78 N C 0.480 175.911 175.510 -0.130 0.000 0.891 78 N CA 1.516 54.500 53.050 -0.110 0.000 1.002 78 N CB -0.588 37.851 38.487 -0.080 0.000 1.063 78 N HN 0.519 nan 8.380 nan 0.000 0.601 79 I N 0.603 121.041 120.570 -0.221 0.000 3.393 79 I HA 0.007 4.179 4.170 0.003 0.000 0.250 79 I C 1.097 177.110 176.117 -0.173 0.000 1.122 79 I CA 0.011 61.153 61.300 -0.265 0.000 1.484 79 I CB 0.030 37.760 38.000 -0.450 0.000 1.468 79 I HN 0.157 nan 8.210 nan 0.000 0.461 80 E N 2.744 122.815 120.200 -0.214 0.000 2.371 80 E HA 0.227 4.578 4.350 0.003 0.000 0.257 80 E C -0.565 175.998 176.600 -0.061 0.000 1.134 80 E CA -0.436 55.890 56.400 -0.124 0.000 0.919 80 E CB 1.026 30.625 29.700 -0.168 0.000 1.025 80 E HN 0.014 nan 8.360 nan 0.000 0.438 81 K N 2.036 122.440 120.400 0.007 0.000 2.545 81 K HA 0.376 4.698 4.320 0.003 0.000 0.252 81 K C -1.221 175.409 176.600 0.050 0.000 0.948 81 K CA -0.318 55.993 56.287 0.040 0.000 0.827 81 K CB 1.270 33.806 32.500 0.060 0.000 1.128 81 K HN 0.498 nan 8.250 nan 0.000 0.429 82 I N 2.242 122.848 120.570 0.060 0.000 2.342 82 I HA 0.253 4.424 4.170 0.003 0.000 0.291 82 I C 0.046 176.186 176.117 0.038 0.000 1.010 82 I CA -0.416 60.913 61.300 0.048 0.000 1.308 82 I CB 1.670 39.700 38.000 0.049 0.000 1.400 82 I HN 0.460 nan 8.210 nan 0.000 0.488 83 S N 6.947 122.670 115.700 0.038 0.000 2.600 83 S HA 0.720 5.192 4.470 0.003 0.000 0.300 83 S C -0.504 174.107 174.600 0.019 0.000 1.087 83 S CA -0.798 57.418 58.200 0.025 0.000 0.965 83 S CB 1.465 64.681 63.200 0.027 0.000 1.089 83 S HN 0.494 nan 8.310 nan 0.000 0.496 84 M N 3.040 122.642 119.600 0.002 0.000 2.528 84 M HA 0.475 4.956 4.480 0.003 0.000 0.318 84 M C -0.926 175.362 176.300 -0.021 0.000 1.195 84 M CA -0.651 54.646 55.300 -0.005 0.000 1.000 84 M CB 1.175 33.768 32.600 -0.012 0.000 1.615 84 M HN 0.442 nan 8.290 nan 0.000 0.469 85 L N 1.008 122.217 121.223 -0.024 0.000 2.312 85 L HA 0.270 4.612 4.340 0.003 0.000 0.281 85 L C 1.052 177.884 176.870 -0.063 0.000 1.070 85 L CA -0.046 54.767 54.840 -0.045 0.000 0.805 85 L CB 1.097 43.137 42.059 -0.032 0.000 1.174 85 L HN 0.848 nan 8.230 nan 0.000 0.434 86 E N 1.787 121.933 120.200 -0.091 0.000 2.206 86 E HA 0.103 4.454 4.350 0.003 0.000 0.195 86 E C 0.047 176.581 176.600 -0.109 0.000 0.935 86 E CA 0.388 56.733 56.400 -0.091 0.000 0.875 86 E CB 0.810 30.449 29.700 -0.102 0.000 0.841 86 E HN 0.312 nan 8.360 nan 0.000 0.477 87 K N 0.655 120.974 120.400 -0.134 0.000 2.557 87 K HA 0.380 4.702 4.320 0.003 0.000 0.261 87 K C -1.636 174.822 176.600 -0.235 0.000 0.932 87 K CA -0.528 55.621 56.287 -0.232 0.000 0.829 87 K CB 1.671 34.002 32.500 -0.281 0.000 1.358 87 K HN 0.077 nan 8.250 nan 0.000 0.430 88 I N 3.210 123.577 120.570 -0.338 0.000 2.441 88 I HA 0.381 4.553 4.170 0.003 0.000 0.295 88 I C -0.988 174.927 176.117 -0.336 0.000 0.994 88 I CA -0.990 60.210 61.300 -0.167 0.000 1.144 88 I CB 1.277 39.232 38.000 -0.075 0.000 1.314 88 I HN 0.447 nan 8.210 nan 0.000 0.445 89 Y N 5.966 126.347 120.300 0.136 0.000 2.332 89 Y HA 0.435 4.987 4.550 0.003 0.000 0.326 89 Y C -0.105 176.015 175.900 0.366 0.000 0.978 89 Y CA -0.867 57.362 58.100 0.215 0.000 1.205 89 Y CB 1.147 39.732 38.460 0.209 0.000 1.131 89 Y HN 0.207 nan 8.280 nan 0.000 0.462 90 I N 2.909 123.696 120.570 0.361 0.000 2.499 90 I HA 0.095 4.266 4.170 0.003 0.000 0.296 90 I C 0.689 176.915 176.117 0.182 0.000 0.992 90 I CA -0.636 60.801 61.300 0.229 0.000 1.297 90 I CB 0.750 38.836 38.000 0.142 0.000 1.410 90 I HN 0.651 nan 8.210 nan 0.000 0.507 91 H N 8.337 127.247 119.070 -0.267 0.000 3.046 91 H HA 0.047 4.604 4.556 0.002 0.000 0.303 91 H C -1.483 173.740 175.328 -0.175 0.000 1.002 91 H CA -1.087 54.552 56.048 -0.682 0.000 1.460 91 H CB 1.134 30.393 29.762 -0.838 0.000 1.493 91 H HN 0.319 nan 8.280 nan 0.000 0.559 92 P HA -0.194 nan 4.420 nan 0.000 0.217 92 P C 0.375 177.793 177.300 0.196 0.000 1.148 92 P CA 1.465 64.616 63.100 0.085 0.000 0.834 92 P CB 0.220 31.939 31.700 0.033 0.000 0.783 93 R N -1.663 119.071 120.500 0.389 0.000 2.609 93 R HA 0.133 4.475 4.340 0.003 0.000 0.326 93 R C 0.252 176.607 176.300 0.092 0.000 1.090 93 R CA -0.727 55.485 56.100 0.187 0.000 1.072 93 R CB -0.443 29.930 30.300 0.122 0.000 1.330 93 R HN 0.159 nan 8.270 nan 0.000 0.572 94 Y N 1.994 122.319 120.300 0.042 0.000 2.650 94 Y HA -0.011 4.540 4.550 0.002 0.000 0.331 94 Y C -0.008 175.896 175.900 0.007 0.000 1.165 94 Y CA -0.633 57.473 58.100 0.009 0.000 1.473 94 Y CB 0.170 38.695 38.460 0.108 0.000 1.224 94 Y HN -0.074 nan 8.280 nan 0.000 0.533 95 N N 8.644 127.175 118.700 -0.280 0.000 2.918 95 N HA 0.031 4.772 4.740 0.003 0.000 0.247 95 N C -0.303 174.832 175.510 -0.626 0.000 1.117 95 N CA -0.460 52.297 53.050 -0.488 0.000 1.005 95 N CB -0.153 38.153 38.487 -0.302 0.000 1.297 95 N HN 0.844 nan 8.380 nan 0.000 0.513 96 W N 3.423 124.204 121.300 -0.864 0.000 2.979 96 W HA 0.169 4.831 4.660 0.003 0.000 0.425 96 W C 0.916 177.237 176.519 -0.329 0.000 0.884 96 W CA -0.570 56.393 57.345 -0.637 0.000 2.044 96 W CB -0.894 28.197 29.460 -0.615 0.000 0.872 96 W HN 0.534 nan 8.180 nan 0.000 0.759 97 E N 3.216 123.200 120.200 -0.359 0.000 2.330 97 E HA -0.381 3.971 4.350 0.003 0.000 0.239 97 E C 1.054 177.477 176.600 -0.295 0.000 1.097 97 E CA 3.110 59.341 56.400 -0.282 0.000 1.031 97 E CB -0.265 29.279 29.700 -0.260 0.000 0.885 97 E HN 0.444 nan 8.360 nan 0.000 0.479 98 N N -1.123 117.390 118.700 -0.311 0.000 2.217 98 N HA 0.028 4.770 4.740 0.003 0.000 0.239 98 N C -0.107 175.171 175.510 -0.388 0.000 1.330 98 N CA 0.140 52.949 53.050 -0.402 0.000 0.838 98 N CB 0.485 38.785 38.487 -0.311 0.000 1.287 98 N HN 0.199 nan 8.380 nan 0.000 0.498 99 L N 0.854 121.929 121.223 -0.248 0.000 3.865 99 L HA -0.196 4.146 4.340 0.003 0.000 0.408 99 L C -0.587 176.331 176.870 0.081 0.000 1.209 99 L CA 0.261 55.079 54.840 -0.037 0.000 0.940 99 L CB -2.213 39.795 42.059 -0.085 0.000 1.971 99 L HN 0.463 nan 8.230 nan 0.000 0.899 100 D N 1.122 121.517 120.400 -0.009 0.000 2.424 100 D HA 0.284 4.926 4.640 0.003 0.000 0.244 100 D C 0.896 177.223 176.300 0.045 0.000 1.134 100 D CA 0.345 54.354 54.000 0.015 0.000 0.881 100 D CB 0.392 41.157 40.800 -0.059 0.000 1.191 100 D HN 0.267 nan 8.370 nan 0.000 0.445 101 R N 1.775 122.276 120.500 0.001 0.000 3.332 101 R HA -0.198 4.144 4.340 0.003 0.000 0.263 101 R C -0.808 175.505 176.300 0.023 0.000 1.053 101 R CA 0.434 56.458 56.100 -0.126 0.000 0.705 101 R CB -1.661 28.358 30.300 -0.468 0.000 1.166 101 R HN 0.462 nan 8.270 nan 0.000 0.427 102 D N 1.467 121.944 120.400 0.127 0.000 2.508 102 D HA 0.340 4.982 4.640 0.003 0.000 0.224 102 D C -0.131 176.186 176.300 0.027 0.000 1.171 102 D CA 0.172 54.237 54.000 0.108 0.000 1.006 102 D CB 0.098 41.061 40.800 0.271 0.000 1.073 102 D HN 0.396 nan 8.370 nan 0.000 0.513 103 I N 1.038 121.573 120.570 -0.058 0.000 2.841 103 I HA 0.667 4.838 4.170 0.003 0.000 0.298 103 I C -1.893 174.262 176.117 0.063 0.000 1.304 103 I CA -0.609 60.718 61.300 0.046 0.000 1.019 103 I CB 1.796 39.872 38.000 0.126 0.000 1.282 103 I HN 0.284 nan 8.210 nan 0.000 0.432 104 A N 6.957 129.909 122.820 0.219 0.000 2.574 104 A HA 0.783 5.105 4.320 0.003 0.000 0.297 104 A C -2.153 175.679 177.584 0.413 0.000 1.062 104 A CA -0.509 51.733 52.037 0.342 0.000 0.686 104 A CB 1.708 20.801 19.000 0.156 0.000 1.285 104 A HN 0.617 nan 8.150 nan 0.000 0.403 105 L N 1.510 123.038 121.223 0.508 0.000 2.346 105 L HA 0.697 5.039 4.340 0.003 0.000 0.274 105 L C -0.449 176.705 176.870 0.473 0.000 1.007 105 L CA -0.350 54.762 54.840 0.454 0.000 0.818 105 L CB 1.975 44.245 42.059 0.350 0.000 1.284 105 L HN 0.756 nan 8.230 nan 0.000 0.424 106 M N 3.036 122.871 119.600 0.393 0.000 2.326 106 M HA 0.371 4.853 4.480 0.003 0.000 0.306 106 M C -0.898 175.408 176.300 0.010 0.000 1.054 106 M CA -0.826 54.599 55.300 0.208 0.000 0.922 106 M CB 2.354 35.029 32.600 0.126 0.000 1.632 106 M HN 0.216 nan 8.290 nan 0.000 0.436 107 K N 3.234 123.511 120.400 -0.205 0.000 2.234 107 K HA 0.503 4.825 4.320 0.003 0.000 0.277 107 K C -1.398 174.996 176.600 -0.344 0.000 1.038 107 K CA -0.358 55.547 56.287 -0.637 0.000 0.888 107 K CB 0.575 32.723 32.500 -0.587 0.000 1.091 107 K HN 0.500 nan 8.250 nan 0.000 0.467 108 L N 4.632 125.653 121.223 -0.337 0.000 2.397 108 L HA 0.231 4.573 4.340 0.003 0.000 0.271 108 L C 1.449 178.226 176.870 -0.155 0.000 1.148 108 L CA 0.488 55.225 54.840 -0.172 0.000 0.825 108 L CB 0.776 42.767 42.059 -0.114 0.000 1.117 108 L HN 0.780 nan 8.230 nan 0.000 0.456 109 K N 1.207 121.550 120.400 -0.095 0.000 2.057 109 K HA -0.094 4.228 4.320 0.003 0.000 0.207 109 K C 0.414 176.975 176.600 -0.066 0.000 1.049 109 K CA 1.420 57.663 56.287 -0.074 0.000 0.931 109 K CB 0.154 32.625 32.500 -0.048 0.000 0.714 109 K HN 0.415 nan 8.250 nan 0.000 0.440 110 K N 0.546 120.910 120.400 -0.059 0.000 2.464 110 K HA 0.281 4.603 4.320 0.003 0.000 0.253 110 K C -2.855 173.713 176.600 -0.053 0.000 0.933 110 K CA -2.306 53.951 56.287 -0.049 0.000 0.801 110 K CB 2.103 34.583 32.500 -0.034 0.000 1.271 110 K HN -0.306 nan 8.250 nan 0.000 0.430 111 P HA -0.053 nan 4.420 nan 0.000 0.265 111 P C -0.946 176.312 177.300 -0.069 0.000 1.187 111 P CA -0.338 62.722 63.100 -0.067 0.000 0.766 111 P CB 0.626 32.278 31.700 -0.080 0.000 0.820 112 V N 2.857 122.735 119.914 -0.060 0.000 2.539 112 V HA 0.513 4.635 4.120 0.003 0.000 0.292 112 V C 0.194 176.196 176.094 -0.153 0.000 1.045 112 V CA -0.492 61.789 62.300 -0.031 0.000 0.945 112 V CB 1.198 33.068 31.823 0.077 0.000 0.993 112 V HN 0.659 nan 8.190 nan 0.000 0.464 113 A N 5.874 128.635 122.820 -0.099 0.000 2.320 113 A HA 0.681 5.003 4.320 0.003 0.000 0.287 113 A C -0.374 177.219 177.584 0.014 0.000 1.181 113 A CA -0.359 51.582 52.037 -0.161 0.000 0.831 113 A CB -0.005 18.955 19.000 -0.067 0.000 1.102 113 A HN 0.580 nan 8.150 nan 0.000 0.513 114 F N 1.647 121.634 119.950 0.061 0.000 2.480 114 F HA 0.487 5.015 4.527 0.002 0.000 0.319 114 F C 1.415 177.263 175.800 0.080 0.000 1.230 114 F CA 0.308 58.360 58.000 0.087 0.000 1.285 114 F CB 0.446 39.516 39.000 0.117 0.000 1.208 114 F HN 0.821 nan 8.300 nan 0.000 0.579 115 S N -1.174 114.702 115.700 0.295 0.000 2.714 115 S HA 0.263 4.734 4.470 0.003 0.000 0.280 115 S C -0.029 174.554 174.600 -0.027 0.000 1.200 115 S CA -0.679 57.594 58.200 0.122 0.000 0.900 115 S CB 0.831 64.115 63.200 0.139 0.000 1.235 115 S HN 0.308 nan 8.310 nan 0.000 0.512 116 D N 0.129 120.377 120.400 -0.253 0.000 2.219 116 D HA 0.091 4.733 4.640 0.003 0.000 0.205 116 D C 0.885 176.798 176.300 -0.645 0.000 0.970 116 D CA 1.524 55.199 54.000 -0.542 0.000 0.851 116 D CB -0.298 39.995 40.800 -0.845 0.000 0.943 116 D HN 0.602 nan 8.370 nan 0.000 0.488 117 Y N -0.733 119.548 120.300 -0.032 0.000 2.444 117 Y HA 0.370 4.922 4.550 0.003 0.000 0.249 117 Y C 0.659 176.539 175.900 -0.034 0.000 1.134 117 Y CA -0.221 57.844 58.100 -0.059 0.000 1.261 117 Y CB 0.814 39.247 38.460 -0.047 0.000 1.143 117 Y HN -0.210 nan 8.280 nan 0.000 0.523 118 I N 0.505 121.151 120.570 0.126 0.000 2.439 118 I HA 0.347 4.518 4.170 0.003 0.000 0.285 118 I C -1.263 174.930 176.117 0.127 0.000 1.021 118 I CA -0.527 60.863 61.300 0.151 0.000 1.091 118 I CB 1.524 39.668 38.000 0.240 0.000 1.242 118 I HN 0.057 nan 8.210 nan 0.000 0.439 119 H N 7.134 126.132 119.070 -0.120 0.000 3.085 119 H HA 0.411 4.969 4.556 0.002 0.000 0.356 119 H C -2.906 172.353 175.328 -0.115 0.000 1.178 119 H CA -1.061 54.797 56.048 -0.317 0.000 1.214 119 H CB 3.137 32.781 29.762 -0.197 0.000 1.881 119 H HN 0.207 nan 8.280 nan 0.000 0.538 120 P HA 0.105 nan 4.420 nan 0.000 0.275 120 P C -0.486 176.824 177.300 0.017 0.000 1.228 120 P CA -0.231 62.764 63.100 -0.174 0.000 0.786 120 P CB 1.891 33.406 31.700 -0.308 0.000 0.927 121 V N 3.436 123.326 119.914 -0.041 0.000 3.134 121 V HA 0.270 4.392 4.120 0.003 0.000 0.313 121 V C -0.146 175.776 176.094 -0.286 0.000 1.069 121 V CA -0.338 61.687 62.300 -0.458 0.000 1.048 121 V CB 1.261 32.460 31.823 -1.041 0.000 1.119 121 V HN 0.694 nan 8.190 nan 0.000 0.461 122 C N 4.424 123.506 119.300 -0.363 0.000 2.370 122 C HA 0.573 5.035 4.460 0.003 0.000 0.354 122 C C -0.166 174.810 174.990 -0.023 0.000 1.218 122 C CA -0.854 58.012 59.018 -0.253 0.000 2.154 122 C CB 0.652 28.021 27.740 -0.618 0.000 2.391 122 C HN 0.673 nan 8.230 nan 0.000 0.540 123 L N 5.287 126.577 121.223 0.112 0.000 2.312 123 L HA 0.475 4.817 4.340 0.003 0.000 0.281 123 L C -1.645 175.433 176.870 0.346 0.000 1.070 123 L CA -1.571 53.390 54.840 0.202 0.000 0.805 123 L CB 0.571 42.715 42.059 0.142 0.000 1.174 123 L HN 0.509 nan 8.230 nan 0.000 0.434 124 P HA 0.186 nan 4.420 nan 0.000 0.274 124 P C -1.421 175.950 177.300 0.117 0.000 1.231 124 P CA -0.428 62.735 63.100 0.105 0.000 0.790 124 P CB 1.037 32.752 31.700 0.025 0.000 0.951 125 D N 0.425 120.753 120.400 -0.121 0.000 2.392 125 D HA 0.226 4.867 4.640 0.003 0.000 0.246 125 D C 1.269 177.239 176.300 -0.549 0.000 1.013 125 D CA -1.048 52.899 54.000 -0.087 0.000 0.993 125 D CB 0.942 41.719 40.800 -0.038 0.000 1.219 125 D HN 0.284 nan 8.370 nan 0.000 0.538 126 R N -0.102 120.086 120.500 -0.521 0.000 2.113 126 R HA -0.262 4.080 4.340 0.003 0.000 0.244 126 R C 1.227 177.239 176.300 -0.479 0.000 1.142 126 R CA 2.028 57.695 56.100 -0.722 0.000 0.953 126 R CB -0.101 30.111 30.300 -0.148 0.000 0.860 126 R HN 0.457 nan 8.270 nan 0.000 0.438 127 E N 0.186 120.212 120.200 -0.290 0.000 2.038 127 E HA -0.078 4.273 4.350 0.003 0.000 0.195 127 E C 0.467 176.903 176.600 -0.272 0.000 1.000 127 E CA 1.454 57.719 56.400 -0.224 0.000 0.803 127 E CB -0.490 29.117 29.700 -0.154 0.000 0.750 127 E HN 0.229 nan 8.360 nan 0.000 0.448 128 T N 2.455 116.803 114.554 -0.343 0.000 2.792 128 T HA 0.064 4.415 4.350 0.003 0.000 0.286 128 T C 0.555 175.033 174.700 -0.370 0.000 0.970 128 T CA 0.237 62.093 62.100 -0.406 0.000 1.187 128 T CB 0.360 68.822 68.868 -0.677 0.000 0.915 128 T HN 0.097 nan 8.240 nan 0.000 0.529 129 L N 1.679 122.849 121.223 -0.089 0.000 2.208 129 L HA -0.109 4.232 4.340 0.003 0.000 0.478 129 L C 0.416 177.234 176.870 -0.087 0.000 0.724 129 L CA 0.600 55.450 54.840 0.016 0.000 2.975 129 L CB -1.592 40.448 42.059 -0.032 0.000 0.837 129 L HN 0.534 nan 8.230 nan 0.000 0.703 130 L N 3.112 124.202 121.223 -0.221 0.000 2.384 130 L HA 0.343 4.685 4.340 0.003 0.000 0.258 130 L C 0.508 177.149 176.870 -0.382 0.000 1.266 130 L CA 1.090 55.734 54.840 -0.326 0.000 1.162 130 L CB -0.321 41.532 42.059 -0.342 0.000 1.375 130 L HN 0.253 nan 8.230 nan 0.000 0.420 131 Q N 2.210 121.707 119.800 -0.506 0.000 2.389 131 Q HA 0.676 5.017 4.340 0.003 0.000 0.277 131 Q C -0.363 175.363 176.000 -0.457 0.000 1.082 131 Q CA -1.024 54.427 55.803 -0.586 0.000 0.810 131 Q CB 1.765 29.922 28.738 -0.968 0.000 1.374 131 Q HN 0.514 nan 8.270 nan 0.000 0.422 132 A N 0.657 123.297 122.820 -0.300 0.000 2.565 132 A HA 0.403 4.725 4.320 0.003 0.000 0.237 132 A C 1.252 178.782 177.584 -0.090 0.000 1.053 132 A CA 1.337 53.268 52.037 -0.177 0.000 0.755 132 A CB -0.684 18.233 19.000 -0.139 0.000 0.980 132 A HN 1.129 nan 8.150 nan 0.000 0.506 133 G N 0.686 109.480 108.800 -0.010 0.000 2.284 133 G HA2 -0.233 3.729 3.960 0.003 0.000 0.230 133 G HA3 -0.233 3.729 3.960 0.003 0.000 0.230 133 G C 0.161 175.184 174.900 0.205 0.000 1.021 133 G CA 0.345 45.499 45.100 0.090 0.000 0.619 133 G HN 0.803 nan 8.290 nan 0.000 0.510 134 Y N 2.020 122.280 120.300 -0.067 0.000 2.411 134 Y HA 0.542 5.093 4.550 0.002 0.000 0.333 134 Y C 1.192 177.067 175.900 -0.042 0.000 1.186 134 Y CA -0.449 57.616 58.100 -0.060 0.000 1.381 134 Y CB 0.589 39.001 38.460 -0.081 0.000 1.273 134 Y HN 0.152 nan 8.280 nan 0.000 0.546 135 K N 1.412 121.856 120.400 0.072 0.000 2.123 135 K HA 0.675 4.996 4.320 0.003 0.000 0.259 135 K C 0.205 176.804 176.600 -0.002 0.000 0.960 135 K CA -0.590 55.716 56.287 0.032 0.000 0.872 135 K CB 1.504 34.003 32.500 -0.002 0.000 1.079 135 K HN 0.862 nan 8.250 nan 0.000 0.440 136 G N 0.975 109.720 108.800 -0.092 0.000 2.714 136 G HA2 0.521 4.483 3.960 0.003 0.000 0.292 136 G HA3 0.521 4.483 3.960 0.003 0.000 0.292 136 G C -1.433 173.119 174.900 -0.580 0.000 1.308 136 G CA -0.649 44.126 45.100 -0.542 0.000 0.964 136 G HN 0.499 nan 8.290 nan 0.000 0.484 137 R N -0.305 119.830 120.500 -0.608 0.000 2.494 137 R HA 0.636 4.978 4.340 0.003 0.000 0.305 137 R C -1.385 174.728 176.300 -0.312 0.000 0.959 137 R CA -0.420 55.505 56.100 -0.292 0.000 0.864 137 R CB 1.956 32.230 30.300 -0.043 0.000 1.159 137 R HN 0.322 nan 8.270 nan 0.000 0.446 138 V N 2.959 122.798 119.914 -0.125 0.000 2.628 138 V HA 0.545 4.666 4.120 0.003 0.000 0.306 138 V C -0.272 175.828 176.094 0.010 0.000 1.045 138 V CA -0.709 61.606 62.300 0.025 0.000 0.905 138 V CB 1.938 33.872 31.823 0.185 0.000 0.997 138 V HN 0.998 nan 8.190 nan 0.000 0.436 139 T N 0.360 114.917 114.554 0.006 0.000 2.900 139 T HA 0.950 5.302 4.350 0.003 0.000 0.295 139 T C -0.210 174.403 174.700 -0.145 0.000 1.044 139 T CA -0.297 61.741 62.100 -0.103 0.000 0.995 139 T CB 2.104 70.872 68.868 -0.167 0.000 1.072 139 T HN 1.395 nan 8.240 nan 0.000 0.473 140 G N -0.063 108.568 108.800 -0.281 0.000 2.441 140 G HA2 0.457 4.418 3.960 0.003 0.000 0.294 140 G HA3 0.457 4.418 3.960 0.003 0.000 0.294 140 G C -1.408 173.294 174.900 -0.330 0.000 1.393 140 G CA -0.844 44.093 45.100 -0.272 0.000 0.796 140 G HN 0.663 nan 8.290 nan 0.000 0.494 141 W N 1.093 122.425 121.300 0.054 0.000 2.771 141 W HA 0.400 5.061 4.660 0.002 0.000 0.412 141 W C 0.923 177.470 176.519 0.047 0.000 0.965 141 W CA -0.296 57.072 57.345 0.037 0.000 2.045 141 W CB 0.958 30.441 29.460 0.039 0.000 1.176 141 W HN 0.806 nan 8.180 nan 0.000 0.634 142 G N 1.372 110.298 108.800 0.211 0.000 2.588 142 G HA2 0.057 4.018 3.960 0.003 0.000 0.278 142 G HA3 0.057 4.018 3.960 0.003 0.000 0.278 142 G C 0.255 175.228 174.900 0.121 0.000 1.307 142 G CA -0.445 44.751 45.100 0.160 0.000 1.016 142 G HN -0.106 nan 8.290 nan 0.000 0.503 143 N N -0.869 117.890 118.700 0.099 0.000 2.329 143 N HA 0.014 4.755 4.740 0.003 0.000 0.237 143 N C 1.239 176.790 175.510 0.069 0.000 1.258 143 N CA -0.068 53.029 53.050 0.078 0.000 0.866 143 N CB 0.959 39.486 38.487 0.067 0.000 1.102 143 N HN 0.317 nan 8.380 nan 0.000 0.440 144 L N -0.065 121.193 121.223 0.059 0.000 2.477 144 L HA 0.133 4.475 4.340 0.003 0.000 0.220 144 L C 0.475 177.372 176.870 0.045 0.000 1.106 144 L CA 0.557 55.427 54.840 0.050 0.000 0.851 144 L CB -0.151 41.934 42.059 0.045 0.000 0.994 144 L HN 0.573 nan 8.230 nan 0.000 0.462 145 K N -1.583 118.844 120.400 0.044 0.000 2.556 145 K HA 0.245 4.567 4.320 0.003 0.000 0.274 145 K C 0.026 176.650 176.600 0.040 0.000 0.966 145 K CA -0.745 55.565 56.287 0.039 0.000 0.865 145 K CB 1.946 34.466 32.500 0.033 0.000 1.444 145 K HN -0.257 nan 8.250 nan 0.000 0.433 146 E N 0.579 120.801 120.200 0.037 0.000 2.033 146 E HA -0.168 4.184 4.350 0.003 0.000 0.199 146 E C 0.184 176.805 176.600 0.034 0.000 1.011 146 E CA 1.897 58.319 56.400 0.037 0.000 0.815 146 E CB 0.211 29.930 29.700 0.032 0.000 0.755 146 E HN 0.557 nan 8.360 nan 0.000 0.451 151 Q N 1.255 121.087 119.800 0.053 0.000 2.248 151 Q HA 0.501 4.842 4.340 0.003 0.000 0.263 151 Q C -2.363 173.681 176.000 0.073 0.000 1.007 151 Q CA -1.667 54.179 55.803 0.072 0.000 0.877 151 Q CB 2.540 31.325 28.738 0.079 0.000 1.315 151 Q HN 0.343 nan 8.270 nan 0.000 0.454 152 P HA 0.015 nan 4.420 nan 0.000 0.274 152 P C -0.062 177.295 177.300 0.095 0.000 1.237 152 P CA 0.003 63.156 63.100 0.088 0.000 0.793 152 P CB 1.484 33.243 31.700 0.099 0.000 0.977 153 S N 0.840 116.575 115.700 0.059 0.000 2.421 153 S HA 0.080 4.552 4.470 0.003 0.000 0.224 153 S C 0.759 175.378 174.600 0.033 0.000 1.035 153 S CA 0.218 58.441 58.200 0.038 0.000 0.953 153 S CB -0.050 63.161 63.200 0.018 0.000 0.810 153 S HN 0.338 nan 8.310 nan 0.000 0.497 154 V N 1.499 121.420 119.914 0.011 0.000 2.960 154 V HA 0.532 4.653 4.120 0.003 0.000 0.315 154 V C -0.581 175.490 176.094 -0.039 0.000 1.087 154 V CA -1.203 61.031 62.300 -0.111 0.000 0.982 154 V CB 1.846 33.508 31.823 -0.269 0.000 1.039 154 V HN 0.487 nan 8.190 nan 0.000 0.437 155 L N 4.184 125.326 121.223 -0.136 0.000 2.559 155 L HA 0.151 4.492 4.340 0.003 0.000 0.282 155 L C 0.059 176.762 176.870 -0.279 0.000 1.232 155 L CA 1.023 55.594 54.840 -0.449 0.000 0.885 155 L CB 0.256 42.019 42.059 -0.494 0.000 1.131 155 L HN 0.632 nan 8.230 nan 0.000 0.498 156 Q N 3.845 123.470 119.800 -0.292 0.000 2.257 156 Q HA 0.606 4.948 4.340 0.003 0.000 0.262 156 Q C -1.097 174.819 176.000 -0.139 0.000 0.997 156 Q CA -0.552 55.166 55.803 -0.142 0.000 0.873 156 Q CB 2.309 31.003 28.738 -0.073 0.000 1.312 156 Q HN 0.596 nan 8.270 nan 0.000 0.450 157 V N 1.228 121.100 119.914 -0.071 0.000 2.841 157 V HA 0.738 4.860 4.120 0.003 0.000 0.310 157 V C -1.431 174.659 176.094 -0.006 0.000 1.090 157 V CA -0.599 61.669 62.300 -0.053 0.000 0.930 157 V CB 2.371 34.158 31.823 -0.060 0.000 1.014 157 V HN 0.547 nan 8.190 nan 0.000 0.425 158 V N 4.125 124.045 119.914 0.010 0.000 2.971 158 V HA 0.579 4.701 4.120 0.003 0.000 0.309 158 V C -0.657 175.458 176.094 0.034 0.000 1.130 158 V CA -1.014 61.315 62.300 0.048 0.000 0.964 158 V CB 2.231 34.105 31.823 0.085 0.000 1.029 158 V HN 0.910 nan 8.190 nan 0.000 0.427 159 N N 2.566 121.305 118.700 0.064 0.000 2.417 159 N HA 0.773 5.515 4.740 0.003 0.000 0.274 159 N C -1.430 174.111 175.510 0.052 0.000 0.987 159 N CA -0.541 52.531 53.050 0.037 0.000 0.912 159 N CB 1.752 40.278 38.487 0.065 0.000 1.177 159 N HN 0.538 nan 8.380 nan 0.000 0.490 160 L N 3.139 124.345 121.223 -0.027 0.000 2.381 160 L HA 0.636 4.977 4.340 0.003 0.000 0.268 160 L C -2.351 174.450 176.870 -0.115 0.000 0.997 160 L CA -2.069 52.695 54.840 -0.126 0.000 0.818 160 L CB 2.582 44.640 42.059 -0.001 0.000 1.310 160 L HN 0.306 nan 8.230 nan 0.000 0.416 161 P HA 0.279 nan 4.420 nan 0.000 0.284 161 P C -0.576 176.679 177.300 -0.076 0.000 1.253 161 P CA -0.341 62.679 63.100 -0.133 0.000 0.800 161 P CB 1.356 32.947 31.700 -0.180 0.000 0.961 162 I N 1.978 122.531 120.570 -0.028 0.000 2.634 162 I HA 0.099 4.271 4.170 0.003 0.000 0.284 162 I C 0.613 176.649 176.117 -0.136 0.000 1.124 162 I CA -0.291 60.947 61.300 -0.103 0.000 1.417 162 I CB 0.758 38.639 38.000 -0.198 0.000 1.396 162 I HN 0.051 nan 8.210 nan 0.000 0.571 163 V N 5.176 124.980 119.914 -0.183 0.000 2.630 163 V HA 0.175 4.297 4.120 0.003 0.000 0.305 163 V C -0.194 175.773 176.094 -0.213 0.000 1.046 163 V CA -0.889 61.265 62.300 -0.242 0.000 0.934 163 V CB 1.727 33.273 31.823 -0.462 0.000 1.003 163 V HN 0.643 nan 8.190 nan 0.000 0.451 164 E N 2.159 122.251 120.200 -0.180 0.000 2.465 164 E HA 0.015 4.367 4.350 0.003 0.000 0.260 164 E C 1.111 177.639 176.600 -0.121 0.000 0.980 164 E CA 0.236 56.559 56.400 -0.129 0.000 0.927 164 E CB 0.159 29.801 29.700 -0.096 0.000 0.934 164 E HN 0.505 nan 8.360 nan 0.000 0.459 165 R N 4.582 125.038 120.500 -0.073 0.000 2.119 165 R HA -0.173 4.169 4.340 0.003 0.000 0.246 165 R C -0.863 175.433 176.300 -0.007 0.000 1.146 165 R CA 1.682 57.767 56.100 -0.025 0.000 0.962 165 R CB -0.774 29.532 30.300 0.010 0.000 0.863 165 R HN 0.458 nan 8.270 nan 0.000 0.442 166 P HA -0.105 nan 4.420 nan 0.000 0.216 166 P C 1.235 178.537 177.300 0.004 0.000 1.153 166 P CA 1.060 64.163 63.100 0.006 0.000 0.848 166 P CB 0.066 31.765 31.700 -0.002 0.000 0.787 167 V N -0.742 119.145 119.914 -0.045 0.000 2.490 167 V HA -0.267 3.854 4.120 0.003 0.000 0.250 167 V C 2.440 178.490 176.094 -0.074 0.000 1.061 167 V CA 1.827 64.086 62.300 -0.069 0.000 1.064 167 V CB -1.532 30.191 31.823 -0.165 0.000 0.670 167 V HN 0.216 nan 8.190 nan 0.000 0.461 168 c N -0.409 118.130 118.600 -0.103 0.000 2.446 168 c HA -0.128 4.444 4.570 0.003 0.000 0.277 168 c C 2.755 176.997 174.090 0.254 0.000 1.275 168 c CA 1.073 57.408 56.329 0.010 0.000 1.727 168 c CB -0.845 41.636 42.510 -0.047 0.000 2.010 168 c HN 0.564 nan 8.230 nan 0.000 0.486 169 K N 0.717 121.222 120.400 0.176 0.000 2.097 169 K HA -0.146 4.176 4.320 0.003 0.000 0.206 169 K C 0.874 177.565 176.600 0.151 0.000 1.049 169 K CA 1.451 57.842 56.287 0.173 0.000 0.933 169 K CB -0.149 32.419 32.500 0.113 0.000 0.717 169 K HN 0.415 nan 8.250 nan 0.000 0.442 170 D N -0.315 120.162 120.400 0.129 0.000 2.328 170 D HA -0.028 4.613 4.640 0.003 0.000 0.226 170 D C 1.120 177.514 176.300 0.156 0.000 1.066 170 D CA 0.460 54.531 54.000 0.118 0.000 0.861 170 D CB 0.586 41.440 40.800 0.090 0.000 0.912 170 D HN 0.255 nan 8.370 nan 0.000 0.521 171 S N -1.745 114.089 115.700 0.224 0.000 2.524 171 S HA 0.103 4.574 4.470 0.003 0.000 0.215 171 S C 0.881 175.619 174.600 0.230 0.000 0.986 171 S CA -0.264 58.095 58.200 0.266 0.000 0.911 171 S CB 0.887 64.355 63.200 0.447 0.000 0.805 171 S HN 0.061 nan 8.310 nan 0.000 0.501 172 T N 0.206 114.886 114.554 0.210 0.000 2.864 172 T HA 0.475 4.826 4.350 0.003 0.000 0.299 172 T C -0.201 174.557 174.700 0.096 0.000 1.166 172 T CA -0.787 61.411 62.100 0.164 0.000 1.007 172 T CB 1.641 70.638 68.868 0.215 0.000 1.219 172 T HN 0.065 nan 8.240 nan 0.000 0.506 173 R N 1.125 121.654 120.500 0.048 0.000 2.300 173 R HA 0.247 4.588 4.340 0.003 0.000 0.199 173 R C 0.452 176.732 176.300 -0.033 0.000 0.920 173 R CA -0.126 55.979 56.100 0.009 0.000 1.046 173 R CB 0.159 30.455 30.300 -0.006 0.000 0.984 173 R HN 0.479 nan 8.270 nan 0.000 0.493 174 I N 2.031 122.567 120.570 -0.057 0.000 2.588 174 I HA 0.016 4.188 4.170 0.003 0.000 0.283 174 I C 0.921 176.978 176.117 -0.099 0.000 1.119 174 I CA -0.095 61.105 61.300 -0.167 0.000 1.419 174 I CB 0.504 38.275 38.000 -0.382 0.000 1.394 174 I HN -0.077 nan 8.210 nan 0.000 0.562 175 R N 6.191 126.618 120.500 -0.122 0.000 2.345 175 R HA 0.201 4.543 4.340 0.003 0.000 0.331 175 R C -0.294 175.992 176.300 -0.022 0.000 1.067 175 R CA -0.568 55.496 56.100 -0.060 0.000 0.962 175 R CB 0.196 30.451 30.300 -0.076 0.000 0.987 175 R HN 0.354 nan 8.270 nan 0.000 0.451 176 I N 3.261 123.865 120.570 0.056 0.000 2.882 176 I HA 0.106 4.278 4.170 0.003 0.000 0.286 176 I C 1.128 177.307 176.117 0.104 0.000 1.139 176 I CA 0.294 61.677 61.300 0.139 0.000 1.379 176 I CB 1.016 39.149 38.000 0.221 0.000 1.410 176 I HN 0.751 nan 8.210 nan 0.000 0.594 177 T N -0.748 113.886 114.554 0.133 0.000 2.838 177 T HA 0.353 4.704 4.350 0.003 0.000 0.292 177 T C 0.401 175.167 174.700 0.110 0.000 1.113 177 T CA -0.658 61.494 62.100 0.086 0.000 1.008 177 T CB 1.760 70.657 68.868 0.048 0.000 1.259 177 T HN 0.420 nan 8.240 nan 0.000 0.520 178 D N 0.365 120.804 120.400 0.065 0.000 2.264 178 D HA -0.024 4.617 4.640 0.003 0.000 0.208 178 D C 1.212 177.551 176.300 0.064 0.000 0.966 178 D CA 1.016 55.049 54.000 0.054 0.000 0.864 178 D CB -0.295 40.504 40.800 -0.001 0.000 0.933 178 D HN 0.647 nan 8.370 nan 0.000 0.499 179 N N -0.229 118.516 118.700 0.075 0.000 2.434 179 N HA 0.064 4.805 4.740 0.003 0.000 0.196 179 N C 0.251 175.898 175.510 0.229 0.000 1.183 179 N CA 0.106 53.221 53.050 0.108 0.000 0.849 179 N CB 0.075 38.583 38.487 0.036 0.000 0.992 179 N HN 0.288 nan 8.380 nan 0.000 0.460 180 M N -0.994 118.767 119.600 0.268 0.000 2.569 180 M HA 0.576 5.057 4.480 0.003 0.000 0.279 180 M C -1.644 174.835 176.300 0.298 0.000 1.253 180 M CA -1.251 54.196 55.300 0.245 0.000 0.867 180 M CB 1.847 34.612 32.600 0.275 0.000 1.727 180 M HN -0.138 nan 8.290 nan 0.000 0.467 181 F N 0.018 120.032 119.950 0.106 0.000 2.643 181 F HA 0.925 5.454 4.527 0.003 0.000 0.314 181 F C -1.094 174.552 175.800 -0.257 0.000 1.096 181 F CA -1.261 56.701 58.000 -0.063 0.000 0.953 181 F CB 0.912 39.826 39.000 -0.143 0.000 1.345 181 F HN 1.088 nan 8.300 nan 0.000 0.468 182 c N 1.547 119.992 118.600 -0.259 0.000 2.667 182 c HA 1.030 5.601 4.570 0.003 0.000 0.323 182 c C -0.516 173.444 174.090 -0.217 0.000 1.214 182 c CA -0.090 55.861 56.329 -0.631 0.000 1.721 182 c CB 0.776 42.450 42.510 -1.394 0.000 2.275 182 c HN 1.573 nan 8.230 nan 0.000 0.491 183 A N 1.315 124.070 122.820 -0.109 0.000 2.488 183 A HA 0.735 5.057 4.320 0.003 0.000 0.298 183 A C -1.505 176.147 177.584 0.114 0.000 1.044 183 A CA -0.466 51.562 52.037 -0.016 0.000 0.693 183 A CB 0.659 19.636 19.000 -0.038 0.000 1.272 183 A HN 0.912 nan 8.150 nan 0.000 0.402 184 Y N 1.189 121.610 120.300 0.201 0.000 2.307 184 Y HA 0.278 4.829 4.550 0.002 0.000 0.324 184 Y C 1.493 177.523 175.900 0.216 0.000 1.238 184 Y CA -0.007 58.194 58.100 0.169 0.000 1.280 184 Y CB 1.431 39.950 38.460 0.097 0.000 1.248 184 Y HN 0.743 nan 8.280 nan 0.000 0.508 185 K N 1.398 122.025 120.400 0.379 0.000 2.418 185 K HA 0.012 4.334 4.320 0.003 0.000 0.195 185 K C 0.018 176.725 176.600 0.177 0.000 1.035 185 K CA 0.165 56.634 56.287 0.302 0.000 1.003 185 K CB -0.029 32.618 32.500 0.246 0.000 0.793 185 K HN 0.612 nan 8.250 nan 0.000 0.494 186 K N 1.346 121.552 120.400 -0.323 0.000 2.315 186 K HA -0.287 4.034 4.320 0.003 0.000 0.278 186 K C 0.284 176.620 176.600 -0.441 0.000 1.367 186 K CA 1.284 57.273 56.287 -0.497 0.000 1.203 186 K CB -0.193 31.753 32.500 -0.924 0.000 0.726 186 K HN 0.381 nan 8.250 nan 0.000 0.477 187 R N -0.627 119.749 120.500 -0.206 0.000 3.145 187 R HA 0.781 5.123 4.340 0.003 0.000 0.253 187 R C -0.312 176.120 176.300 0.219 0.000 1.289 187 R CA -0.714 55.437 56.100 0.084 0.000 1.030 187 R CB 1.235 31.562 30.300 0.044 0.000 1.387 187 R HN 1.002 nan 8.270 nan 0.000 0.466 188 G N 0.081 108.992 108.800 0.185 0.000 2.428 188 G HA2 0.287 4.248 3.960 0.003 0.000 0.681 188 G HA3 0.287 4.248 3.960 0.003 0.000 0.681 188 G C -1.959 173.039 174.900 0.163 0.000 1.340 188 G CA -0.071 45.130 45.100 0.169 0.000 0.915 188 G HN 0.836 nan 8.290 nan 0.000 0.645 189 D N -1.029 119.451 120.400 0.133 0.000 2.807 189 D HA 0.731 5.372 4.640 0.003 0.000 0.279 189 D C 0.337 176.712 176.300 0.125 0.000 1.247 189 D CA 0.740 54.820 54.000 0.133 0.000 0.749 189 D CB 1.155 42.012 40.800 0.096 0.000 1.264 189 D HN 1.388 nan 8.370 nan 0.000 0.421 190 A N -0.029 122.873 122.820 0.137 0.000 2.249 190 A HA 0.800 5.122 4.320 0.003 0.000 0.281 190 A C 0.011 177.644 177.584 0.082 0.000 1.127 190 A CA 0.034 52.142 52.037 0.119 0.000 0.833 190 A CB 0.647 19.724 19.000 0.128 0.000 1.140 190 A HN 0.826 nan 8.150 nan 0.000 0.502 191 c N -1.691 116.958 118.600 0.082 0.000 3.249 191 c HA 0.478 5.049 4.570 0.003 0.000 0.350 191 c C -0.282 173.862 174.090 0.090 0.000 1.431 191 c CA -0.522 55.852 56.329 0.076 0.000 1.209 191 c CB 0.532 43.085 42.510 0.072 0.000 1.546 191 c HN 1.113 nan 8.230 nan 0.000 0.450 192 E N 0.516 120.767 120.200 0.085 0.000 2.708 192 E HA 0.301 4.652 4.350 0.003 0.000 0.260 192 E C 1.167 177.833 176.600 0.111 0.000 0.937 192 E CA 1.878 58.336 56.400 0.095 0.000 0.953 192 E CB 0.027 29.774 29.700 0.077 0.000 0.915 192 E HN 1.734 nan 8.360 nan 0.000 0.487 193 G N 4.286 113.164 108.800 0.130 0.000 2.234 193 G HA2 -0.256 3.706 3.960 0.003 0.000 0.235 193 G HA3 -0.256 3.706 3.960 0.003 0.000 0.235 193 G C 0.647 175.650 174.900 0.173 0.000 0.997 193 G CA 0.322 45.509 45.100 0.145 0.000 0.623 193 G HN 0.669 nan 8.290 nan 0.000 0.514 194 D N 1.053 121.547 120.400 0.156 0.000 2.346 194 D HA 0.212 4.854 4.640 0.003 0.000 0.206 194 D C 1.443 177.841 176.300 0.164 0.000 1.001 194 D CA 0.769 54.861 54.000 0.153 0.000 0.871 194 D CB 0.008 40.883 40.800 0.126 0.000 0.943 194 D HN 0.369 nan 8.370 nan 0.000 0.518 195 S N -0.252 115.558 115.700 0.182 0.000 2.711 195 S HA 0.171 4.642 4.470 0.003 0.000 0.320 195 S C 1.611 176.287 174.600 0.127 0.000 1.240 195 S CA 1.041 59.368 58.200 0.211 0.000 1.034 195 S CB 0.432 63.828 63.200 0.327 0.000 0.741 195 S HN 0.515 nan 8.310 nan 0.000 0.496 196 G N 2.145 111.010 108.800 0.110 0.000 2.205 196 G HA2 -0.214 3.748 3.960 0.003 0.000 0.261 196 G HA3 -0.214 3.748 3.960 0.003 0.000 0.261 196 G C 0.436 175.433 174.900 0.160 0.000 0.980 196 G CA 0.125 45.283 45.100 0.097 0.000 0.632 196 G HN 1.202 nan 8.290 nan 0.000 0.533 197 G N 0.901 109.809 108.800 0.180 0.000 2.594 197 G HA2 0.540 4.502 3.960 0.003 0.000 0.243 197 G HA3 0.540 4.502 3.960 0.003 0.000 0.243 197 G C -1.754 173.288 174.900 0.237 0.000 1.229 197 G CA -0.117 45.100 45.100 0.194 0.000 0.843 197 G HN 0.363 nan 8.290 nan 0.000 0.578 198 P HA 0.242 nan 4.420 nan 0.000 0.284 198 P C -1.315 176.147 177.300 0.270 0.000 1.253 198 P CA -0.417 62.830 63.100 0.245 0.000 0.800 198 P CB 1.301 33.123 31.700 0.204 0.000 0.961 199 F N 5.337 125.380 119.950 0.156 0.000 2.347 199 F HA 0.378 4.906 4.527 0.002 0.000 0.366 199 F C -0.378 175.480 175.800 0.097 0.000 1.107 199 F CA -0.590 57.465 58.000 0.093 0.000 1.058 199 F CB 0.743 39.736 39.000 -0.011 0.000 1.236 199 F HN 0.184 nan 8.300 nan 0.000 0.456 200 V N 3.911 123.740 119.914 -0.141 0.000 3.103 200 V HA 0.718 4.839 4.120 0.003 0.000 0.318 200 V C -0.677 175.442 176.094 0.042 0.000 1.114 200 V CA -0.974 61.350 62.300 0.040 0.000 1.020 200 V CB 2.150 34.030 31.823 0.096 0.000 1.085 200 V HN 0.827 nan 8.190 nan 0.000 0.446 201 M N 1.752 121.465 119.600 0.188 0.000 2.484 201 M HA 0.514 4.995 4.480 0.003 0.000 0.289 201 M C -1.031 175.246 176.300 -0.039 0.000 1.206 201 M CA -0.515 54.833 55.300 0.081 0.000 0.892 201 M CB 2.778 35.406 32.600 0.048 0.000 1.712 201 M HN 0.819 nan 8.290 nan 0.000 0.462 202 K N 1.096 121.223 120.400 -0.456 0.000 2.240 202 K HA 0.427 4.749 4.320 0.003 0.000 0.271 202 K C 0.119 176.499 176.600 -0.368 0.000 1.018 202 K CA -0.180 55.616 56.287 -0.817 0.000 0.874 202 K CB 1.659 33.268 32.500 -1.485 0.000 1.098 202 K HN 0.722 nan 8.250 nan 0.000 0.458 203 S N 3.618 119.216 115.700 -0.170 0.000 2.154 203 S HA -0.147 4.324 4.470 0.003 0.000 0.154 203 S C 0.694 175.214 174.600 -0.134 0.000 1.392 203 S CA 1.309 59.461 58.200 -0.080 0.000 2.418 203 S CB -0.293 62.953 63.200 0.078 0.000 0.325 203 S HN 1.027 nan 8.310 nan 0.000 0.348 204 N N 1.942 120.640 118.700 -0.004 0.000 2.139 204 N HA -0.324 4.417 4.740 0.003 0.000 0.233 204 N C 0.181 175.685 175.510 -0.010 0.000 1.321 204 N CA 1.685 54.740 53.050 0.010 0.000 0.801 204 N CB -2.406 36.111 38.487 0.049 0.000 1.254 204 N HN 0.711 nan 8.380 nan 0.000 0.625 205 N N -2.543 116.125 118.700 -0.052 0.000 2.815 205 N HA -0.237 4.505 4.740 0.003 0.000 0.247 205 N C -0.769 174.658 175.510 -0.139 0.000 1.030 205 N CA 1.226 54.212 53.050 -0.106 0.000 0.881 205 N CB -0.589 37.861 38.487 -0.061 0.000 1.134 205 N HN 0.627 nan 8.380 nan 0.000 0.582 206 R N -0.509 119.936 120.500 -0.092 0.000 2.500 206 R HA 0.249 4.591 4.340 0.003 0.000 0.275 206 R C -0.368 175.779 176.300 -0.254 0.000 1.051 206 R CA -0.239 55.772 56.100 -0.148 0.000 1.088 206 R CB 0.514 30.667 30.300 -0.245 0.000 1.063 206 R HN 0.070 nan 8.270 nan 0.000 0.511 207 W N 1.778 122.928 121.300 -0.250 0.000 2.351 207 W HA 0.279 4.941 4.660 0.003 0.000 0.311 207 W C -0.549 175.651 176.519 -0.532 0.000 1.168 207 W CA 0.044 57.232 57.345 -0.261 0.000 1.200 207 W CB 0.609 29.924 29.460 -0.243 0.000 1.221 207 W HN 0.398 nan 8.180 nan 0.000 0.519 208 Y N 1.168 121.469 120.300 0.002 0.000 2.485 208 Y HA 0.253 4.804 4.550 0.002 0.000 0.345 208 Y C 0.082 175.953 175.900 -0.048 0.000 0.998 208 Y CA -1.334 56.732 58.100 -0.055 0.000 1.059 208 Y CB 1.920 40.359 38.460 -0.035 0.000 1.234 208 Y HN 0.285 nan 8.280 nan 0.000 0.461 209 Q N 3.085 122.937 119.800 0.087 0.000 2.331 209 Q HA 0.252 4.594 4.340 0.003 0.000 0.257 209 Q C -0.151 175.972 176.000 0.205 0.000 0.957 209 Q CA -0.472 55.387 55.803 0.094 0.000 0.923 209 Q CB 0.746 29.498 28.738 0.023 0.000 1.212 209 Q HN 0.767 nan 8.270 nan 0.000 0.443 210 M N 1.882 121.648 119.600 0.278 0.000 2.545 210 M HA 0.294 4.776 4.480 0.003 0.000 0.264 210 M C 0.727 177.223 176.300 0.328 0.000 1.155 210 M CA 0.568 56.015 55.300 0.244 0.000 1.162 210 M CB 0.137 32.838 32.600 0.169 0.000 1.330 210 M HN 0.577 nan 8.290 nan 0.000 0.479 211 G N 0.135 109.194 108.800 0.432 0.000 2.725 211 G HA2 0.756 4.718 3.960 0.003 0.000 0.288 211 G HA3 0.756 4.718 3.960 0.003 0.000 0.288 211 G C -1.451 173.662 174.900 0.355 0.000 1.399 211 G CA -0.582 44.734 45.100 0.360 0.000 0.859 211 G HN 0.120 nan 8.290 nan 0.000 0.479 212 I N 0.477 121.228 120.570 0.302 0.000 2.533 212 I HA 0.248 4.420 4.170 0.003 0.000 0.290 212 I C -0.132 176.136 176.117 0.251 0.000 1.056 212 I CA -1.041 60.426 61.300 0.277 0.000 1.057 212 I CB 2.413 40.535 38.000 0.202 0.000 1.240 212 I HN 0.122 nan 8.210 nan 0.000 0.423 213 V N 5.156 125.218 119.914 0.247 0.000 2.475 213 V HA -0.051 4.071 4.120 0.003 0.000 0.292 213 V C 0.915 177.031 176.094 0.037 0.000 1.003 213 V CA 0.811 63.123 62.300 0.020 0.000 1.120 213 V CB 0.671 32.565 31.823 0.118 0.000 0.937 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.577 121.202 115.700 -0.126 0.000 2.942 214 S HA 0.331 4.802 4.470 0.003 0.000 0.220 214 S C 0.082 174.766 174.600 0.141 0.000 0.945 214 S CA 0.037 58.320 58.200 0.138 0.000 0.851 214 S CB 0.477 63.776 63.200 0.165 0.000 0.820 214 S HN 0.865 nan 8.310 nan 0.000 0.624 215 W N -0.244 120.980 121.300 -0.127 0.000 2.988 215 W HA 0.654 5.315 4.660 0.002 0.000 0.355 215 W C -0.452 176.051 176.519 -0.027 0.000 1.233 215 W CA -0.547 56.727 57.345 -0.120 0.000 1.176 215 W CB 0.351 29.717 29.460 -0.157 0.000 1.477 215 W HN 0.533 nan 8.180 nan 0.000 0.582 216 G N 0.171 109.151 108.800 0.301 0.000 2.488 216 G HA2 0.509 4.471 3.960 0.003 0.000 0.301 216 G HA3 0.509 4.471 3.960 0.003 0.000 0.301 216 G C -2.002 173.074 174.900 0.294 0.000 1.339 216 G CA -0.838 44.380 45.100 0.196 0.000 0.803 216 G HN 0.518 nan 8.290 nan 0.000 0.482 220 c N 0.571 119.195 118.600 0.041 0.000 3.158 220 c HA 0.775 5.346 4.570 0.003 0.000 0.228 220 c C 0.213 174.323 174.090 0.034 0.000 2.110 220 c CA -0.460 55.894 56.329 0.042 0.000 1.407 220 c CB -1.295 41.244 42.510 0.049 0.000 2.635 220 c HN 0.593 nan 8.230 nan 0.000 0.509 221 R N 0.241 120.731 120.500 -0.016 0.000 3.329 221 R HA 0.154 4.496 4.340 0.003 0.000 0.251 221 R C -2.035 174.227 176.300 -0.063 0.000 1.023 221 R CA -0.612 55.474 56.100 -0.024 0.000 1.009 221 R CB 0.994 31.286 30.300 -0.013 0.000 1.250 221 R HN 0.275 nan 8.270 nan 0.000 0.518 222 D N 0.215 120.588 120.400 -0.046 0.000 2.414 222 D HA 0.339 4.981 4.640 0.003 0.000 0.242 222 D C 1.299 177.543 176.300 -0.092 0.000 1.129 222 D CA 1.647 55.610 54.000 -0.061 0.000 0.885 222 D CB 0.747 41.535 40.800 -0.020 0.000 1.198 222 D HN 0.743 nan 8.370 nan 0.000 0.437 223 G N 0.777 109.485 108.800 -0.153 0.000 2.205 223 G HA2 -0.259 3.703 3.960 0.003 0.000 0.261 223 G HA3 -0.259 3.703 3.960 0.003 0.000 0.261 223 G C 0.153 174.892 174.900 -0.268 0.000 0.980 223 G CA 0.107 45.127 45.100 -0.133 0.000 0.632 223 G HN 0.396 nan 8.290 nan 0.000 0.533 224 K N -0.344 119.811 120.400 -0.408 0.000 2.221 224 K HA 0.787 5.109 4.320 0.003 0.000 0.243 224 K C -0.796 175.389 176.600 -0.692 0.000 0.968 224 K CA -0.699 55.392 56.287 -0.328 0.000 0.846 224 K CB 1.607 34.063 32.500 -0.074 0.000 1.141 224 K HN 0.242 nan 8.250 nan 0.000 0.434 225 Y N -1.422 118.919 120.300 0.069 0.000 2.605 225 Y HA 0.500 5.052 4.550 0.003 0.000 0.343 225 Y C 0.777 176.616 175.900 -0.102 0.000 1.036 225 Y CA -1.201 56.870 58.100 -0.050 0.000 1.065 225 Y CB 1.840 40.184 38.460 -0.193 0.000 1.288 225 Y HN 0.688 nan 8.280 nan 0.000 0.481 226 G N 0.683 109.484 108.800 0.002 0.000 2.377 226 G HA2 0.528 4.489 3.960 0.003 0.000 0.299 226 G HA3 0.528 4.489 3.960 0.003 0.000 0.299 226 G C -1.602 173.017 174.900 -0.469 0.000 1.150 226 G CA -0.212 44.799 45.100 -0.148 0.000 0.847 226 G HN 0.288 nan 8.290 nan 0.000 0.501 227 F N 0.272 119.703 119.950 -0.865 0.000 2.480 227 F HA 0.612 5.140 4.527 0.002 0.000 0.329 227 F C -0.447 174.705 175.800 -1.081 0.000 1.091 227 F CA -0.570 56.867 58.000 -0.939 0.000 0.972 227 F CB 2.106 40.209 39.000 -1.495 0.000 1.150 227 F HN 0.327 nan 8.300 nan 0.000 0.467 228 Y N -0.502 119.415 120.300 -0.637 0.000 2.545 228 Y HA 0.458 5.010 4.550 0.003 0.000 0.348 228 Y C 0.106 175.728 175.900 -0.463 0.000 1.002 228 Y CA -1.489 56.247 58.100 -0.606 0.000 1.039 228 Y CB 1.503 39.339 38.460 -1.039 0.000 1.271 228 Y HN 0.387 nan 8.280 nan 0.000 0.467 229 T N 1.995 116.534 114.554 -0.024 0.000 2.884 229 T HA -0.007 4.344 4.350 0.003 0.000 0.298 229 T C -0.233 174.570 174.700 0.172 0.000 0.998 229 T CA -0.179 61.980 62.100 0.098 0.000 1.124 229 T CB -0.093 68.865 68.868 0.149 0.000 0.931 229 T HN 0.466 nan 8.240 nan 0.000 0.531 230 H N 4.595 123.770 119.070 0.174 0.000 3.205 230 H HA 0.154 4.712 4.556 0.003 0.000 0.262 230 H C 1.133 176.609 175.328 0.247 0.000 1.333 230 H CA -0.553 55.680 56.048 0.309 0.000 1.499 230 H CB -0.302 29.629 29.762 0.283 0.000 1.609 230 H HN 0.396 nan 8.280 nan 0.000 0.498 231 V N 5.544 125.694 119.914 0.393 0.000 2.278 231 V HA -0.340 3.782 4.120 0.003 0.000 0.251 231 V C 2.225 178.540 176.094 0.369 0.000 1.062 231 V CA 2.179 64.684 62.300 0.341 0.000 1.038 231 V CB -0.936 31.060 31.823 0.289 0.000 0.646 231 V HN 0.581 nan 8.190 nan 0.000 0.447 232 F N 1.036 121.201 119.950 0.357 0.000 2.171 232 F HA -0.124 4.404 4.527 0.002 0.000 0.300 232 F C 2.559 178.479 175.800 0.200 0.000 1.090 232 F CA 1.504 59.663 58.000 0.264 0.000 1.293 232 F CB -0.322 38.823 39.000 0.243 0.000 1.013 232 F HN -0.043 nan 8.300 nan 0.000 0.486 233 R N 0.341 120.869 120.500 0.048 0.000 2.200 233 R HA -0.079 4.263 4.340 0.003 0.000 0.234 233 R C 1.720 177.945 176.300 -0.125 0.000 1.127 233 R CA 1.139 57.116 56.100 -0.204 0.000 0.989 233 R CB -0.773 29.371 30.300 -0.261 0.000 0.869 233 R HN 0.385 nan 8.270 nan 0.000 0.459 234 L N 0.040 121.268 121.223 0.009 0.000 2.808 234 L HA 0.140 4.482 4.340 0.003 0.000 0.246 234 L C 1.814 178.771 176.870 0.145 0.000 1.153 234 L CA -0.206 54.709 54.840 0.126 0.000 0.956 234 L CB 0.163 42.350 42.059 0.214 0.000 1.270 234 L HN -0.138 nan 8.230 nan 0.000 0.528 235 K N 1.483 121.859 120.400 -0.041 0.000 2.113 235 K HA -0.190 4.132 4.320 0.003 0.000 0.208 235 K C 1.820 178.397 176.600 -0.038 0.000 1.047 235 K CA 1.720 57.979 56.287 -0.047 0.000 0.928 235 K CB 0.033 32.418 32.500 -0.192 0.000 0.716 235 K HN 0.163 nan 8.250 nan 0.000 0.446 236 K N -1.347 119.017 120.400 -0.059 0.000 2.148 236 K HA -0.146 4.176 4.320 0.003 0.000 0.204 236 K C 1.926 178.544 176.600 0.030 0.000 1.050 236 K CA 1.344 57.614 56.287 -0.028 0.000 0.942 236 K CB -0.332 32.150 32.500 -0.029 0.000 0.724 236 K HN 0.317 nan 8.250 nan 0.000 0.446 237 W N 1.880 123.151 121.300 -0.049 0.000 2.388 237 W HA -0.060 4.602 4.660 0.002 0.000 0.294 237 W C 1.385 177.859 176.519 -0.076 0.000 1.212 237 W CA 0.933 58.249 57.345 -0.049 0.000 1.271 237 W CB -0.116 29.346 29.460 0.002 0.000 1.126 237 W HN -0.110 nan 8.180 nan 0.000 0.535 238 I N 0.639 121.126 120.570 -0.138 0.000 2.113 238 I HA -0.374 3.798 4.170 0.003 0.000 0.238 238 I C 2.571 178.415 176.117 -0.455 0.000 1.070 238 I CA 1.890 62.962 61.300 -0.381 0.000 1.332 238 I CB -0.854 37.078 38.000 -0.112 0.000 1.044 238 I HN 0.019 nan 8.210 nan 0.000 0.402 239 Q N 0.498 120.131 119.800 -0.279 0.000 2.135 239 Q HA -0.270 4.072 4.340 0.003 0.000 0.204 239 Q C 2.221 178.037 176.000 -0.307 0.000 0.981 239 Q CA 1.517 57.160 55.803 -0.267 0.000 0.856 239 Q CB -0.199 28.448 28.738 -0.152 0.000 0.902 239 Q HN 0.383 nan 8.270 nan 0.000 0.425 240 K N 0.471 120.695 120.400 -0.294 0.000 2.032 240 K HA -0.172 4.149 4.320 0.003 0.000 0.209 240 K C 1.934 178.302 176.600 -0.387 0.000 1.048 240 K CA 1.392 57.510 56.287 -0.281 0.000 0.927 240 K CB 0.029 32.404 32.500 -0.208 0.000 0.712 240 K HN 0.036 nan 8.250 nan 0.000 0.441 241 V N 1.364 120.942 119.914 -0.560 0.000 2.358 241 V HA -0.227 3.895 4.120 0.003 0.000 0.246 241 V C 2.229 178.020 176.094 -0.504 0.000 1.047 241 V CA 1.638 63.608 62.300 -0.550 0.000 1.035 241 V CB -0.286 30.973 31.823 -0.940 0.000 0.658 241 V HN 0.322 nan 8.190 nan 0.000 0.452 242 I N -0.010 120.147 120.570 -0.689 0.000 2.353 242 I HA -0.162 4.009 4.170 0.003 0.000 0.248 242 I C 2.107 178.040 176.117 -0.306 0.000 1.119 242 I CA 1.298 62.176 61.300 -0.704 0.000 1.417 242 I CB -0.426 37.048 38.000 -0.877 0.000 1.078 242 I HN 0.299 nan 8.210 nan 0.000 0.421 243 D N 0.366 120.595 120.400 -0.285 0.000 2.269 243 D HA -0.127 4.514 4.640 0.003 0.000 0.208 243 D C 2.169 178.352 176.300 -0.196 0.000 0.963 243 D CA 0.918 54.804 54.000 -0.190 0.000 0.864 243 D CB -0.009 40.688 40.800 -0.173 0.000 0.936 243 D HN 0.383 nan 8.370 nan 0.000 0.505 244 Q N -0.709 118.905 119.800 -0.309 0.000 2.304 244 Q HA 0.106 4.448 4.340 0.003 0.000 0.204 244 Q C 0.731 176.466 176.000 -0.443 0.000 0.936 244 Q CA 0.403 55.937 55.803 -0.450 0.000 0.878 244 Q CB 0.045 28.346 28.738 -0.730 0.000 0.983 244 Q HN 0.229 nan 8.270 nan 0.000 0.516 245 F N 0.000 119.930 119.950 -0.034 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.054 58.000 0.090 0.000 1.383 245 F CB 0.000 39.046 39.000 0.077 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574