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 1lnu_1_D DATA FIRST_RESID 1 DATA SEQUENCE FEAQKAKANK AVDGGGGSLV PRGSGGGGSE RHFVYQFMGE cYFTNGTQRI DATA SEQUENCE RYVTRYIYNR EEYVRYDSDV GEHRAVTELG RPDAEYWNSQ PEILERTRAE DATA SEQUENCE LDTVcRHNYE GPETHTSLRR LEQPNVVISL SRTEALNHHN TLVcSVTDFY DATA SEQUENCE PAKIKVRWFR NGQEETVGVS STQLIRNGDW TFQVLVMLEM TPRRGEVYTc DATA SEQUENCE HVEHPSLKSP ITVEWKA 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.801 175.800 0.001 0.000 0.967 1 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 1 F CB 0.000 38.944 39.000 -0.094 0.000 1.145 2 E N 2.357 122.662 120.200 0.174 0.000 2.289 2 E HA 0.726 5.075 4.350 -0.000 0.000 0.278 2 E C -0.624 176.152 176.600 0.293 0.000 1.032 2 E CA -0.243 56.262 56.400 0.175 0.000 0.854 2 E CB 1.372 31.146 29.700 0.124 0.000 1.046 2 E HN 0.734 nan 8.360 nan 0.000 0.409 3 A N 4.148 127.098 122.820 0.216 0.000 2.304 3 A HA 0.440 4.760 4.320 -0.000 0.000 0.301 3 A C -0.371 177.362 177.584 0.248 0.000 1.132 3 A CA -0.608 51.572 52.037 0.239 0.000 0.819 3 A CB 0.887 19.975 19.000 0.146 0.000 1.094 3 A HN 0.650 nan 8.150 nan 0.000 0.492 4 Q N 0.926 120.908 119.800 0.304 0.000 2.230 4 Q HA 0.476 4.816 4.340 -0.000 0.000 0.253 4 Q C -0.353 175.730 176.000 0.138 0.000 0.919 4 Q CA -0.268 55.632 55.803 0.162 0.000 0.908 4 Q CB 0.871 29.672 28.738 0.105 0.000 1.245 4 Q HN 0.652 nan 8.270 nan 0.000 0.437 5 K N 1.329 121.789 120.400 0.099 0.000 2.138 5 K HA 0.801 5.121 4.320 -0.000 0.000 0.263 5 K C -0.980 175.696 176.600 0.128 0.000 0.965 5 K CA -0.865 55.492 56.287 0.116 0.000 0.868 5 K CB 1.537 34.095 32.500 0.097 0.000 1.083 5 K HN 0.514 nan 8.250 nan 0.000 0.443 6 A N 3.289 126.232 122.820 0.205 0.000 2.366 6 A HA 0.227 4.546 4.320 -0.000 0.000 0.272 6 A C -0.562 177.171 177.584 0.248 0.000 1.135 6 A CA -0.599 51.619 52.037 0.302 0.000 0.804 6 A CB 0.181 19.462 19.000 0.469 0.000 1.064 6 A HN 0.768 nan 8.150 nan 0.000 0.499 7 K N 0.997 121.459 120.400 0.103 0.000 2.098 7 K HA 0.598 4.918 4.320 -0.000 0.000 0.261 7 K C -0.161 176.166 176.600 -0.454 0.000 0.987 7 K CA -0.273 55.945 56.287 -0.114 0.000 0.916 7 K CB 1.832 34.280 32.500 -0.088 0.000 1.039 7 K HN 0.762 nan 8.250 nan 0.000 0.455 8 A N 2.746 125.170 122.820 -0.659 0.000 2.304 8 A HA 0.342 4.662 4.320 -0.000 0.000 0.323 8 A C -0.596 176.746 177.584 -0.403 0.000 1.195 8 A CA -0.925 50.577 52.037 -0.892 0.000 0.826 8 A CB 0.460 18.905 19.000 -0.926 0.000 1.184 8 A HN 0.703 nan 8.150 nan 0.000 0.496 9 N N 1.816 120.230 118.700 -0.477 0.000 2.530 9 N HA 0.166 4.906 4.740 -0.000 0.000 0.277 9 N C -0.419 174.997 175.510 -0.156 0.000 1.168 9 N CA -0.094 52.564 53.050 -0.653 0.000 0.979 9 N CB 0.986 38.310 38.487 -1.938 0.000 1.141 9 N HN 0.570 nan 8.380 nan 0.000 0.459 10 K N 0.766 121.241 120.400 0.125 0.000 2.295 10 K HA 0.251 4.571 4.320 -0.000 0.000 0.270 10 K C -0.095 176.836 176.600 0.550 0.000 1.011 10 K CA -0.315 56.137 56.287 0.275 0.000 0.953 10 K CB 0.656 33.248 32.500 0.152 0.000 0.956 10 K HN 0.570 nan 8.250 nan 0.000 0.477 11 A N 2.572 125.587 122.820 0.325 0.000 2.362 11 A HA 0.230 4.550 4.320 -0.000 0.000 0.276 11 A C 0.299 177.853 177.584 -0.050 0.000 1.153 11 A CA -0.759 51.370 52.037 0.155 0.000 0.813 11 A CB 0.015 19.085 19.000 0.117 0.000 1.081 11 A HN 0.595 nan 8.150 nan 0.000 0.507 12 V N 1.820 121.597 119.914 -0.228 0.000 3.061 12 V HA -0.012 4.108 4.120 -0.000 0.000 0.306 12 V C 1.145 177.105 176.094 -0.224 0.000 1.118 12 V CA 0.889 62.988 62.300 -0.335 0.000 1.231 12 V CB -0.422 31.134 31.823 -0.445 0.000 0.956 12 V HN 1.115 nan 8.190 nan 0.000 0.499 13 D N 3.292 123.561 120.400 -0.218 0.000 5.591 13 D HA -0.281 4.359 4.640 -0.000 0.000 0.357 13 D C 1.299 177.521 176.300 -0.131 0.000 1.674 13 D CA 3.869 57.778 54.000 -0.153 0.000 1.017 13 D CB -0.755 39.961 40.800 -0.141 0.000 0.725 13 D HN 2.434 nan 8.370 nan 0.000 0.843 14 G N -1.553 107.165 108.800 -0.136 0.000 2.417 14 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.291 14 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.291 14 G C 0.881 175.714 174.900 -0.110 0.000 1.094 14 G CA 0.655 45.679 45.100 -0.127 0.000 1.146 14 G HN 0.853 nan 8.290 nan 0.000 0.519 15 G N 0.366 109.108 108.800 -0.096 0.000 2.597 15 G HA2 0.284 4.244 3.960 -0.000 0.000 0.222 15 G HA3 0.284 4.244 3.960 -0.000 0.000 0.222 15 G C 1.706 176.559 174.900 -0.079 0.000 1.135 15 G CA 2.023 47.075 45.100 -0.080 0.000 0.759 15 G HN 2.473 nan 8.290 nan 0.000 0.595 16 G N -1.647 107.102 108.800 -0.085 0.000 2.244 16 G HA2 0.349 4.309 3.960 -0.000 0.000 0.163 16 G HA3 0.349 4.309 3.960 -0.000 0.000 0.163 16 G C 0.409 175.269 174.900 -0.067 0.000 1.064 16 G CA 0.024 45.073 45.100 -0.085 0.000 0.757 16 G HN 1.165 nan 8.290 nan 0.000 0.484 17 G N 0.286 109.046 108.800 -0.066 0.000 2.265 17 G HA2 0.428 4.388 3.960 -0.000 0.000 0.240 17 G HA3 0.428 4.388 3.960 -0.000 0.000 0.240 17 G C 0.660 175.539 174.900 -0.036 0.000 1.270 17 G CA 0.887 45.958 45.100 -0.047 0.000 0.901 17 G HN 1.252 nan 8.290 nan 0.000 0.507 18 S N 3.091 118.778 115.700 -0.022 0.000 2.701 18 S HA 0.146 4.616 4.470 -0.000 0.000 0.317 18 S C 0.720 175.322 174.600 0.002 0.000 1.149 18 S CA -0.881 57.314 58.200 -0.008 0.000 1.052 18 S CB -0.359 62.838 63.200 -0.006 0.000 1.257 18 S HN 0.398 nan 8.310 nan 0.000 0.532 19 L N 6.457 127.686 121.223 0.010 0.000 2.600 19 L HA 0.159 4.499 4.340 -0.000 0.000 0.278 19 L C 0.479 177.366 176.870 0.029 0.000 1.139 19 L CA 0.240 55.093 54.840 0.022 0.000 0.933 19 L CB 0.037 42.119 42.059 0.038 0.000 1.266 19 L HN 0.410 nan 8.230 nan 0.000 0.471 20 V N 7.251 127.178 119.914 0.022 0.000 2.975 20 V HA -0.095 4.025 4.120 -0.000 0.000 0.300 20 V C -1.438 174.672 176.094 0.028 0.000 1.186 20 V CA -0.754 61.559 62.300 0.021 0.000 1.311 20 V CB -0.247 31.585 31.823 0.016 0.000 0.917 20 V HN 0.697 nan 8.190 nan 0.000 0.512 21 P HA 0.051 nan 4.420 nan 0.000 0.266 21 P C 0.173 177.489 177.300 0.027 0.000 1.180 21 P CA 0.504 63.620 63.100 0.027 0.000 0.765 21 P CB 0.469 32.182 31.700 0.021 0.000 0.806 22 R N 1.407 121.924 120.500 0.028 0.000 2.596 22 R HA 0.540 4.879 4.340 -0.000 0.000 0.106 22 R C 0.379 176.691 176.300 0.020 0.000 1.264 22 R CA -0.307 55.809 56.100 0.027 0.000 1.064 22 R CB -0.171 30.150 30.300 0.035 0.000 0.912 22 R HN 0.493 nan 8.270 nan 0.000 0.396 23 G N 1.418 110.230 108.800 0.020 0.000 3.881 23 G HA2 0.354 4.313 3.960 -0.000 0.000 0.319 23 G HA3 0.354 4.313 3.960 -0.000 0.000 0.319 23 G C -0.418 174.489 174.900 0.010 0.000 1.472 23 G CA -0.292 44.816 45.100 0.013 0.000 0.851 23 G HN 0.184 nan 8.290 nan 0.000 0.495 24 S N -0.375 115.331 115.700 0.010 0.000 2.305 24 S HA 0.856 5.326 4.470 -0.000 0.000 0.239 24 S C 0.923 175.520 174.600 -0.004 0.000 1.259 24 S CA 0.325 58.527 58.200 0.003 0.000 0.998 24 S CB 0.745 63.949 63.200 0.007 0.000 0.967 24 S HN 1.183 nan 8.310 nan 0.000 0.469 25 G N -2.409 106.385 108.800 -0.010 0.000 2.548 25 G HA2 0.602 4.562 3.960 -0.000 0.000 0.301 25 G HA3 0.602 4.562 3.960 -0.000 0.000 0.301 25 G C -0.593 174.297 174.900 -0.016 0.000 1.349 25 G CA 0.023 45.116 45.100 -0.012 0.000 0.792 25 G HN 1.092 nan 8.290 nan 0.000 0.481 26 G N -2.472 106.319 108.800 -0.015 0.000 2.498 26 G HA2 0.613 4.573 3.960 -0.000 0.000 0.181 26 G HA3 0.613 4.573 3.960 -0.000 0.000 0.181 26 G C 0.791 175.684 174.900 -0.012 0.000 1.169 26 G CA 1.417 46.507 45.100 -0.016 0.000 0.992 26 G HN 2.484 nan 8.290 nan 0.000 0.490 27 G N -1.175 107.619 108.800 -0.010 0.000 2.143 27 G HA2 0.474 4.434 3.960 -0.000 0.000 0.248 27 G HA3 0.474 4.434 3.960 -0.000 0.000 0.248 27 G C 1.238 176.134 174.900 -0.007 0.000 0.991 27 G CA 1.215 46.310 45.100 -0.008 0.000 0.689 27 G HN 2.720 nan 8.290 nan 0.000 0.522 28 G N -2.020 106.776 108.800 -0.007 0.000 2.496 28 G HA2 0.604 4.564 3.960 -0.000 0.000 0.220 28 G HA3 0.604 4.564 3.960 -0.000 0.000 0.220 28 G C -0.335 174.564 174.900 -0.001 0.000 3.253 28 G CA 0.546 45.644 45.100 -0.004 0.000 0.843 28 G HN 1.454 nan 8.290 nan 0.000 0.512 29 S N 0.212 115.913 115.700 0.002 0.000 3.319 29 S HA 0.800 5.270 4.470 -0.000 0.000 0.310 29 S C -0.362 174.245 174.600 0.012 0.000 1.223 29 S CA -0.409 57.801 58.200 0.018 0.000 1.189 29 S CB 1.635 64.838 63.200 0.004 0.000 1.514 29 S HN 0.654 nan 8.310 nan 0.000 0.554 30 E N -0.134 120.055 120.200 -0.019 0.000 2.090 30 E HA 0.324 4.674 4.350 -0.000 0.000 0.221 30 E C -1.736 174.659 176.600 -0.342 0.000 1.323 30 E CA -0.909 55.401 56.400 -0.150 0.000 0.934 30 E CB 0.813 30.429 29.700 -0.139 0.000 1.828 30 E HN 0.516 nan 8.360 nan 0.000 0.519 31 R N 1.681 121.844 120.500 -0.562 0.000 2.280 31 R HA 0.475 4.815 4.340 -0.000 0.000 0.326 31 R C -0.657 175.086 176.300 -0.929 0.000 1.080 31 R CA -0.495 55.259 56.100 -0.577 0.000 1.002 31 R CB 0.358 30.515 30.300 -0.239 0.000 1.136 31 R HN 0.374 nan 8.270 nan 0.000 0.509 32 H N 2.649 121.332 119.070 -0.644 0.000 2.747 32 H HA 0.462 5.018 4.556 -0.000 0.000 0.371 32 H C -0.901 173.871 175.328 -0.927 0.000 1.161 32 H CA -0.981 54.721 56.048 -0.577 0.000 1.167 32 H CB 1.935 31.550 29.762 -0.246 0.000 1.732 32 H HN 0.352 nan 8.280 nan 0.000 0.544 33 F N 0.364 120.414 119.950 0.167 0.000 2.561 33 F HA 0.413 4.940 4.527 -0.000 0.000 0.313 33 F C -0.325 175.551 175.800 0.127 0.000 1.126 33 F CA -0.819 57.251 58.000 0.116 0.000 0.918 33 F CB 1.861 40.963 39.000 0.170 0.000 1.199 33 F HN 0.079 nan 8.300 nan 0.000 0.444 34 V N 3.141 123.188 119.914 0.223 0.000 2.588 34 V HA 0.401 4.520 4.120 -0.000 0.000 0.304 34 V C -1.377 174.881 176.094 0.273 0.000 1.042 34 V CA -1.066 61.354 62.300 0.200 0.000 0.877 34 V CB 2.045 33.918 31.823 0.083 0.000 0.996 34 V HN 0.671 nan 8.190 nan 0.000 0.425 35 Y N 3.336 123.758 120.300 0.203 0.000 2.429 35 Y HA 0.673 5.222 4.550 -0.000 0.000 0.342 35 Y C -0.104 175.924 175.900 0.213 0.000 1.004 35 Y CA -0.312 57.941 58.100 0.255 0.000 1.075 35 Y CB 1.931 40.547 38.460 0.260 0.000 1.214 35 Y HN 0.672 nan 8.280 nan 0.000 0.455 36 Q N 6.111 125.852 119.800 -0.099 0.000 2.263 36 Q HA 0.362 4.702 4.340 -0.000 0.000 0.262 36 Q C -2.346 173.662 176.000 0.014 0.000 0.984 36 Q CA -0.644 55.178 55.803 0.031 0.000 0.813 36 Q CB 1.613 30.359 28.738 0.013 0.000 1.299 36 Q HN 0.682 nan 8.270 nan 0.000 0.428 37 F N 5.532 125.462 119.950 -0.033 0.000 2.546 37 F HA 0.764 5.291 4.527 -0.000 0.000 0.320 37 F C -1.239 174.496 175.800 -0.108 0.000 1.076 37 F CA -0.739 57.171 58.000 -0.150 0.000 0.928 37 F CB 1.868 40.785 39.000 -0.138 0.000 1.189 37 F HN 0.633 nan 8.300 nan 0.000 0.465 38 M N 4.163 122.921 119.600 -1.404 0.000 2.325 38 M HA 0.448 4.927 4.480 -0.000 0.000 0.285 38 M C -1.301 174.403 176.300 -0.993 0.000 1.119 38 M CA -0.620 54.158 55.300 -0.870 0.000 0.959 38 M CB 1.557 33.908 32.600 -0.414 0.000 1.737 38 M HN 0.766 nan 8.290 nan 0.000 0.486 39 G N 3.055 111.557 108.800 -0.498 0.000 3.860 39 G HA2 0.329 4.289 3.960 -0.000 0.000 0.269 39 G HA3 0.329 4.289 3.960 -0.000 0.000 0.269 39 G C -0.047 174.851 174.900 -0.003 0.000 1.112 39 G CA -0.404 44.597 45.100 -0.165 0.000 1.674 39 G HN 0.864 nan 8.290 nan 0.000 0.628 40 E N -0.400 119.701 120.200 -0.166 0.000 2.366 40 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 40 E C -0.197 176.367 176.600 -0.060 0.000 1.015 40 E CA -0.668 55.642 56.400 -0.150 0.000 0.906 40 E CB 0.515 30.083 29.700 -0.219 0.000 0.979 40 E HN 0.264 nan 8.360 nan 0.000 0.443 41 c N 3.110 121.644 118.600 -0.111 0.000 2.522 41 c HA 0.432 5.002 4.570 -0.000 0.000 0.344 41 c C -0.928 172.880 174.090 -0.470 0.000 1.104 41 c CA -1.349 54.969 56.329 -0.019 0.000 1.317 41 c CB -1.224 41.420 42.510 0.224 0.000 1.896 41 c HN 0.659 nan 8.230 nan 0.000 0.443 42 Y N 2.430 122.562 120.300 -0.281 0.000 2.496 42 Y HA 0.490 5.040 4.550 -0.000 0.000 0.334 42 Y C 0.365 176.089 175.900 -0.293 0.000 1.080 42 Y CA -0.090 57.869 58.100 -0.234 0.000 1.355 42 Y CB -0.099 38.313 38.460 -0.081 0.000 1.193 42 Y HN 0.627 nan 8.280 nan 0.000 0.523 43 F N 0.960 121.021 119.950 0.186 0.000 2.425 43 F HA 0.643 5.170 4.527 -0.000 0.000 0.331 43 F C 0.435 176.309 175.800 0.125 0.000 1.085 43 F CA -0.847 57.235 58.000 0.137 0.000 1.028 43 F CB 2.042 41.172 39.000 0.216 0.000 1.177 43 F HN 0.299 nan 8.300 nan 0.000 0.487 44 T N 2.536 117.247 114.554 0.261 0.000 3.193 44 T HA 0.244 4.594 4.350 -0.000 0.000 0.332 44 T C -0.912 173.851 174.700 0.105 0.000 1.208 44 T CA -0.706 61.495 62.100 0.167 0.000 1.080 44 T CB 0.575 69.515 68.868 0.120 0.000 1.180 44 T HN 0.802 nan 8.240 nan 0.000 0.469 45 N N 2.981 121.736 118.700 0.093 0.000 2.610 45 N HA -0.173 4.567 4.740 -0.000 0.000 0.271 45 N C 0.596 176.126 175.510 0.033 0.000 1.146 45 N CA 2.193 55.278 53.050 0.058 0.000 0.711 45 N CB -1.171 37.340 38.487 0.040 0.000 0.883 45 N HN 1.818 nan 8.380 nan 0.000 0.548 46 G N 1.111 109.942 108.800 0.051 0.000 2.552 46 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 46 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 46 G C 0.331 175.077 174.900 -0.257 0.000 1.234 46 G CA 0.701 45.788 45.100 -0.021 0.000 0.944 46 G HN 0.991 nan 8.290 nan 0.000 0.568 47 T N 0.227 114.569 114.554 -0.352 0.000 3.258 47 T HA 0.463 4.813 4.350 -0.000 0.000 0.259 47 T C 1.538 176.163 174.700 -0.125 0.000 0.963 47 T CA 1.056 62.923 62.100 -0.389 0.000 0.919 47 T CB -0.155 68.418 68.868 -0.491 0.000 1.110 47 T HN 0.497 nan 8.240 nan 0.000 0.550 48 Q N 0.715 120.476 119.800 -0.065 0.000 2.250 48 Q HA 0.280 4.620 4.340 -0.000 0.000 0.200 48 Q C 1.184 177.185 176.000 0.003 0.000 0.941 48 Q CA 0.566 56.357 55.803 -0.020 0.000 0.872 48 Q CB 0.480 29.213 28.738 -0.008 0.000 0.965 48 Q HN 0.214 nan 8.270 nan 0.000 0.480 49 R N 0.900 121.412 120.500 0.020 0.000 2.487 49 R HA 0.363 4.703 4.340 -0.000 0.000 0.288 49 R C -1.425 174.903 176.300 0.047 0.000 1.394 49 R CA -0.149 55.969 56.100 0.030 0.000 1.155 49 R CB 0.349 30.667 30.300 0.030 0.000 1.156 49 R HN 0.066 nan 8.270 nan 0.000 0.553 50 I N 2.462 123.052 120.570 0.034 0.000 2.577 50 I HA 0.414 4.583 4.170 -0.000 0.000 0.300 50 I C 0.125 176.256 176.117 0.023 0.000 0.990 50 I CA -0.737 60.566 61.300 0.004 0.000 1.283 50 I CB 1.589 39.582 38.000 -0.010 0.000 1.411 50 I HN 0.379 nan 8.210 nan 0.000 0.515 51 R N 4.567 125.092 120.500 0.042 0.000 2.502 51 R HA 0.307 4.647 4.340 -0.000 0.000 0.298 51 R C -1.924 174.507 176.300 0.217 0.000 1.018 51 R CA -0.611 55.541 56.100 0.087 0.000 0.899 51 R CB 1.211 31.507 30.300 -0.006 0.000 1.181 51 R HN 0.528 nan 8.270 nan 0.000 0.444 52 Y N 4.502 124.843 120.300 0.068 0.000 2.328 52 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 52 Y C -1.259 174.740 175.900 0.165 0.000 1.008 52 Y CA -0.596 57.572 58.100 0.114 0.000 1.129 52 Y CB 1.536 40.068 38.460 0.121 0.000 1.185 52 Y HN 0.290 nan 8.280 nan 0.000 0.476 53 V N 5.698 125.462 119.914 -0.250 0.000 2.488 53 V HA 0.292 4.412 4.120 -0.000 0.000 0.293 53 V C -0.664 175.197 176.094 -0.389 0.000 1.027 53 V CA -0.805 61.354 62.300 -0.234 0.000 0.862 53 V CB 1.827 33.622 31.823 -0.047 0.000 1.008 53 V HN 0.854 nan 8.190 nan 0.000 0.428 54 T N 2.850 117.215 114.554 -0.315 0.000 2.767 54 T HA 0.768 5.118 4.350 -0.000 0.000 0.288 54 T C -0.323 174.350 174.700 -0.045 0.000 0.963 54 T CA -0.803 61.136 62.100 -0.268 0.000 1.019 54 T CB 1.215 70.092 68.868 0.015 0.000 0.923 54 T HN 0.589 nan 8.240 nan 0.000 0.468 55 R N 1.807 122.160 120.500 -0.245 0.000 2.670 55 R HA 0.535 4.874 4.340 -0.000 0.000 0.289 55 R C -1.465 174.772 176.300 -0.106 0.000 0.965 55 R CA -0.899 55.178 56.100 -0.038 0.000 0.899 55 R CB 1.666 31.929 30.300 -0.062 0.000 1.173 55 R HN 0.609 nan 8.270 nan 0.000 0.456 56 Y N 2.143 122.492 120.300 0.082 0.000 2.326 56 Y HA 0.439 4.989 4.550 -0.000 0.000 0.331 56 Y C -0.363 175.629 175.900 0.153 0.000 0.962 56 Y CA -0.996 57.192 58.100 0.146 0.000 1.167 56 Y CB 1.185 39.760 38.460 0.193 0.000 1.148 56 Y HN 0.343 nan 8.280 nan 0.000 0.463 57 I N 4.101 124.770 120.570 0.166 0.000 2.378 57 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 57 I C -0.925 175.253 176.117 0.102 0.000 0.992 57 I CA -1.015 60.388 61.300 0.172 0.000 1.154 57 I CB 0.907 38.941 38.000 0.056 0.000 1.315 57 I HN 0.429 nan 8.210 nan 0.000 0.448 58 Y N 7.715 128.049 120.300 0.057 0.000 2.328 58 Y HA 0.379 4.929 4.550 -0.000 0.000 0.337 58 Y C 0.988 176.914 175.900 0.044 0.000 1.008 58 Y CA -0.458 57.623 58.100 -0.031 0.000 1.129 58 Y CB 0.382 38.743 38.460 -0.164 0.000 1.185 58 Y HN 0.764 nan 8.280 nan 0.000 0.476 59 N N 3.176 121.595 118.700 -0.469 0.000 3.013 59 N HA -0.366 4.374 4.740 -0.000 0.000 0.183 59 N C 0.644 176.063 175.510 -0.152 0.000 0.363 59 N CA 2.278 55.087 53.050 -0.401 0.000 1.873 59 N CB -0.758 37.371 38.487 -0.595 0.000 1.363 59 N HN 0.810 nan 8.380 nan 0.000 0.392 60 R N 2.004 122.436 120.500 -0.114 0.000 2.544 60 R HA 0.222 4.562 4.340 -0.000 0.000 0.426 60 R C -0.848 175.455 176.300 0.005 0.000 0.943 60 R CA 0.021 56.098 56.100 -0.039 0.000 1.162 60 R CB 0.630 30.905 30.300 -0.041 0.000 1.588 60 R HN 0.414 nan 8.270 nan 0.000 0.563 61 E N 1.296 121.518 120.200 0.037 0.000 2.176 61 E HA 0.076 4.425 4.350 -0.000 0.000 0.267 61 E C -1.248 175.462 176.600 0.184 0.000 0.893 61 E CA -0.502 55.956 56.400 0.097 0.000 0.761 61 E CB 1.431 31.195 29.700 0.108 0.000 1.133 61 E HN 0.147 nan 8.360 nan 0.000 0.409 62 E N 4.249 124.542 120.200 0.155 0.000 2.415 62 E HA -0.095 4.255 4.350 -0.000 0.000 0.260 62 E C -0.264 176.491 176.600 0.258 0.000 1.016 62 E CA 0.121 56.635 56.400 0.189 0.000 0.924 62 E CB 0.360 30.124 29.700 0.106 0.000 0.961 62 E HN 0.663 nan 8.360 nan 0.000 0.459 63 Y N 3.243 123.633 120.300 0.149 0.000 2.498 63 Y HA 0.380 4.929 4.550 -0.000 0.000 0.259 63 Y C -0.384 175.587 175.900 0.118 0.000 1.086 63 Y CA -0.334 57.845 58.100 0.131 0.000 1.287 63 Y CB 0.506 39.052 38.460 0.144 0.000 1.146 63 Y HN 0.138 nan 8.280 nan 0.000 0.523 64 V N 2.260 121.895 119.914 -0.464 0.000 3.049 64 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 64 V C -0.848 175.265 176.094 0.032 0.000 1.148 64 V CA -1.111 60.983 62.300 -0.343 0.000 0.990 64 V CB 2.357 33.757 31.823 -0.704 0.000 1.039 64 V HN 0.339 nan 8.190 nan 0.000 0.430 65 R N 1.801 122.391 120.500 0.151 0.000 2.752 65 R HA 0.593 4.933 4.340 -0.000 0.000 0.271 65 R C -2.487 173.998 176.300 0.307 0.000 1.026 65 R CA -0.639 55.606 56.100 0.241 0.000 0.901 65 R CB 2.413 32.770 30.300 0.094 0.000 1.243 65 R HN 0.736 nan 8.270 nan 0.000 0.463 66 Y N 1.714 122.100 120.300 0.144 0.000 2.315 66 Y HA 0.347 4.897 4.550 -0.000 0.000 0.324 66 Y C -1.639 174.225 175.900 -0.060 0.000 1.062 66 Y CA -0.729 57.381 58.100 0.017 0.000 1.159 66 Y CB 1.503 39.952 38.460 -0.018 0.000 1.145 66 Y HN 0.602 nan 8.280 nan 0.000 0.442 67 D N 2.665 122.499 120.400 -0.943 0.000 2.163 67 D HA 0.158 4.798 4.640 -0.000 0.000 0.248 67 D C 0.556 176.375 176.300 -0.801 0.000 1.035 67 D CA 0.056 53.678 54.000 -0.630 0.000 0.872 67 D CB 2.607 43.197 40.800 -0.351 0.000 1.183 67 D HN 0.630 nan 8.370 nan 0.000 0.445 68 S N 1.730 117.265 115.700 -0.275 0.000 2.428 68 S HA -0.119 4.351 4.470 -0.000 0.000 0.230 68 S C 0.714 175.274 174.600 -0.067 0.000 1.014 68 S CA 0.875 59.065 58.200 -0.016 0.000 0.957 68 S CB 0.084 63.372 63.200 0.147 0.000 0.784 68 S HN 0.402 nan 8.310 nan 0.000 0.499 69 D N 0.293 120.621 120.400 -0.120 0.000 2.328 69 D HA 0.147 4.787 4.640 -0.000 0.000 0.226 69 D C 1.289 177.526 176.300 -0.104 0.000 1.066 69 D CA 0.207 54.155 54.000 -0.088 0.000 0.861 69 D CB 0.533 41.281 40.800 -0.087 0.000 0.912 69 D HN 0.298 nan 8.370 nan 0.000 0.521 70 V N -1.015 118.798 119.914 -0.169 0.000 2.911 70 V HA 0.305 4.425 4.120 -0.000 0.000 0.237 70 V C 1.739 177.769 176.094 -0.107 0.000 1.156 70 V CA 0.738 62.947 62.300 -0.150 0.000 1.180 70 V CB 0.231 31.928 31.823 -0.210 0.000 0.932 70 V HN 0.246 nan 8.190 nan 0.000 0.483 71 G N 1.542 110.255 108.800 -0.144 0.000 2.141 71 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.231 71 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.231 71 G C 0.007 175.015 174.900 0.180 0.000 0.984 71 G CA 0.466 45.605 45.100 0.065 0.000 0.660 71 G HN 0.802 nan 8.290 nan 0.000 0.525 72 E N -1.001 119.228 120.200 0.048 0.000 2.409 72 E HA 0.412 4.762 4.350 -0.000 0.000 0.280 72 E C -1.008 175.613 176.600 0.035 0.000 1.079 72 E CA -1.209 55.285 56.400 0.157 0.000 0.840 72 E CB 0.360 30.135 29.700 0.125 0.000 1.309 72 E HN 0.213 nan 8.360 nan 0.000 0.447 73 H N 1.286 120.587 119.070 0.386 0.000 2.803 73 H HA 0.315 4.870 4.556 -0.000 0.000 0.330 73 H C -0.262 175.141 175.328 0.126 0.000 1.057 73 H CA -0.106 56.125 56.048 0.305 0.000 1.458 73 H CB 0.578 30.562 29.762 0.371 0.000 1.470 73 H HN 0.176 nan 8.280 nan 0.000 0.560 74 R N 1.349 121.943 120.500 0.157 0.000 2.561 74 R HA 0.397 4.737 4.340 -0.000 0.000 0.297 74 R C -0.480 175.852 176.300 0.053 0.000 0.969 74 R CA -0.994 55.149 56.100 0.071 0.000 0.879 74 R CB 2.140 32.447 30.300 0.011 0.000 1.178 74 R HN 0.717 nan 8.270 nan 0.000 0.445 75 A N 2.206 125.042 122.820 0.026 0.000 2.488 75 A HA 0.126 4.446 4.320 -0.000 0.000 0.249 75 A C 1.200 178.796 177.584 0.020 0.000 1.083 75 A CA -0.179 51.859 52.037 0.003 0.000 0.768 75 A CB 0.476 19.474 19.000 -0.002 0.000 1.017 75 A HN 0.632 nan 8.150 nan 0.000 0.496 76 V N 2.274 122.206 119.914 0.030 0.000 3.174 76 V HA 0.239 4.359 4.120 -0.000 0.000 0.254 76 V C 0.751 176.884 176.094 0.065 0.000 1.120 76 V CA 1.980 64.308 62.300 0.046 0.000 1.114 76 V CB -0.508 31.349 31.823 0.056 0.000 0.756 76 V HN 1.348 nan 8.190 nan 0.000 0.467 77 T N -3.869 110.738 114.554 0.088 0.000 2.923 77 T HA 0.367 4.717 4.350 -0.000 0.000 0.311 77 T C 0.490 175.246 174.700 0.093 0.000 1.183 77 T CA -0.243 61.916 62.100 0.099 0.000 1.020 77 T CB 1.780 70.732 68.868 0.140 0.000 1.165 77 T HN 0.071 nan 8.240 nan 0.000 0.482 78 E N 1.448 121.687 120.200 0.065 0.000 2.172 78 E HA -0.201 4.149 4.350 -0.000 0.000 0.213 78 E C 1.917 178.548 176.600 0.051 0.000 1.051 78 E CA 2.228 58.656 56.400 0.046 0.000 0.860 78 E CB -0.762 28.958 29.700 0.034 0.000 0.755 78 E HN 0.805 nan 8.360 nan 0.000 0.462 79 L N -1.916 119.355 121.223 0.080 0.000 2.700 79 L HA 0.140 4.480 4.340 -0.000 0.000 0.240 79 L C 1.851 178.829 176.870 0.181 0.000 1.162 79 L CA 1.512 56.397 54.840 0.075 0.000 0.874 79 L CB -0.760 41.317 42.059 0.030 0.000 1.001 79 L HN -0.006 nan 8.230 nan 0.000 0.447 80 G N -0.919 107.983 108.800 0.170 0.000 2.576 80 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.210 80 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.210 80 G C 1.547 176.407 174.900 -0.067 0.000 1.143 80 G CA -0.159 44.994 45.100 0.089 0.000 0.819 80 G HN 0.134 nan 8.290 nan 0.000 0.534 81 R N 1.395 121.872 120.500 -0.038 0.000 2.224 81 R HA -0.185 4.154 4.340 -0.000 0.000 0.255 81 R C 0.187 176.417 176.300 -0.116 0.000 1.130 81 R CA 2.118 58.182 56.100 -0.060 0.000 0.957 81 R CB -2.068 28.213 30.300 -0.032 0.000 0.907 81 R HN 0.297 nan 8.270 nan 0.000 0.446 82 P HA -0.145 nan 4.420 nan 0.000 0.213 82 P C 0.792 177.900 177.300 -0.319 0.000 1.176 82 P CA 1.727 64.719 63.100 -0.180 0.000 0.919 82 P CB -0.209 31.390 31.700 -0.168 0.000 0.791 83 D N -0.782 119.315 120.400 -0.505 0.000 2.117 83 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 83 D C 1.987 177.674 176.300 -1.021 0.000 0.987 83 D CA 1.642 54.962 54.000 -1.132 0.000 0.829 83 D CB -1.176 38.771 40.800 -1.422 0.000 0.961 83 D HN 0.106 nan 8.370 nan 0.000 0.460 84 A N 1.268 123.802 122.820 -0.477 0.000 1.902 84 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 84 A C 2.094 179.655 177.584 -0.038 0.000 1.181 84 A CA 1.387 53.344 52.037 -0.134 0.000 0.623 84 A CB -0.283 18.700 19.000 -0.028 0.000 0.818 84 A HN 0.042 nan 8.150 nan 0.000 0.443 85 E N -1.251 118.902 120.200 -0.079 0.000 2.028 85 E HA -0.165 4.184 4.350 -0.000 0.000 0.190 85 E C 1.906 178.515 176.600 0.015 0.000 0.984 85 E CA 1.387 57.782 56.400 -0.009 0.000 0.800 85 E CB -0.670 29.022 29.700 -0.014 0.000 0.758 85 E HN 0.753 nan 8.360 nan 0.000 0.448 86 Y N 0.702 120.897 120.300 -0.175 0.000 2.097 86 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 86 Y C 2.091 178.006 175.900 0.025 0.000 1.152 86 Y CA 1.760 59.790 58.100 -0.116 0.000 1.136 86 Y CB -0.369 37.964 38.460 -0.213 0.000 0.975 86 Y HN 0.074 nan 8.280 nan 0.000 0.498 87 W N 0.346 121.628 121.300 -0.030 0.000 2.392 87 W HA -0.150 4.510 4.660 -0.000 0.000 0.279 87 W C 1.802 178.298 176.519 -0.038 0.000 1.225 87 W CA 0.971 58.211 57.345 -0.176 0.000 1.233 87 W CB -1.209 27.930 29.460 -0.534 0.000 1.122 87 W HN 0.216 nan 8.180 nan 0.000 0.561 88 N N -0.309 118.540 118.700 0.247 0.000 2.463 88 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 88 N C 1.802 177.371 175.510 0.098 0.000 1.078 88 N CA 1.321 54.520 53.050 0.248 0.000 0.902 88 N CB -0.099 38.518 38.487 0.218 0.000 0.970 88 N HN 0.127 nan 8.380 nan 0.000 0.451 89 S N -0.980 114.721 115.700 0.002 0.000 2.470 89 S HA 0.139 4.609 4.470 -0.000 0.000 0.222 89 S C 0.782 175.321 174.600 -0.101 0.000 1.024 89 S CA 0.004 58.169 58.200 -0.059 0.000 0.931 89 S CB 0.257 63.397 63.200 -0.100 0.000 0.791 89 S HN -0.026 nan 8.310 nan 0.000 0.513 90 Q N 2.163 121.867 119.800 -0.159 0.000 2.337 90 Q HA 0.335 4.674 4.340 -0.000 0.000 0.255 90 Q C -2.050 173.922 176.000 -0.047 0.000 0.997 90 Q CA -2.150 53.567 55.803 -0.143 0.000 0.925 90 Q CB 1.342 29.938 28.738 -0.237 0.000 1.212 90 Q HN 0.221 nan 8.270 nan 0.000 0.436 91 P HA -0.182 nan 4.420 nan 0.000 0.218 91 P C 0.755 178.051 177.300 -0.007 0.000 1.148 91 P CA 1.181 64.277 63.100 -0.006 0.000 0.822 91 P CB 0.450 32.146 31.700 -0.006 0.000 0.784 92 E N -0.707 119.483 120.200 -0.017 0.000 2.160 92 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 92 E C 2.024 178.615 176.600 -0.015 0.000 0.991 92 E CA 1.051 57.442 56.400 -0.014 0.000 0.810 92 E CB -0.492 29.201 29.700 -0.012 0.000 0.742 92 E HN 0.377 nan 8.360 nan 0.000 0.466 93 I N 0.120 120.681 120.570 -0.014 0.000 2.499 93 I HA -0.134 4.036 4.170 -0.000 0.000 0.243 93 I C 2.464 178.598 176.117 0.028 0.000 1.085 93 I CA 0.211 61.502 61.300 -0.015 0.000 1.422 93 I CB -0.109 37.890 38.000 -0.002 0.000 1.165 93 I HN 0.021 nan 8.210 nan 0.000 0.440 94 L N 0.768 122.044 121.223 0.089 0.000 2.201 94 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 94 L C 2.269 179.156 176.870 0.029 0.000 1.105 94 L CA 1.654 56.579 54.840 0.142 0.000 0.775 94 L CB -0.355 41.811 42.059 0.179 0.000 0.913 94 L HN 0.133 nan 8.230 nan 0.000 0.440 95 E N -0.484 119.724 120.200 0.014 0.000 2.230 95 E HA -0.124 4.225 4.350 -0.000 0.000 0.192 95 E C 2.151 178.738 176.600 -0.022 0.000 0.987 95 E CA 0.389 56.788 56.400 -0.003 0.000 0.841 95 E CB 0.015 29.716 29.700 0.003 0.000 0.783 95 E HN 0.499 nan 8.360 nan 0.000 0.481 96 R N 0.382 120.868 120.500 -0.024 0.000 2.073 96 R HA -0.057 4.282 4.340 -0.000 0.000 0.229 96 R C 2.061 178.334 176.300 -0.045 0.000 1.120 96 R CA 1.700 57.781 56.100 -0.033 0.000 0.967 96 R CB -0.087 30.194 30.300 -0.032 0.000 0.862 96 R HN -0.008 nan 8.270 nan 0.000 0.436 97 T N 0.428 114.945 114.554 -0.061 0.000 2.737 97 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 97 T C 1.682 176.280 174.700 -0.170 0.000 1.038 97 T CA 1.479 63.519 62.100 -0.100 0.000 1.144 97 T CB -0.259 68.505 68.868 -0.174 0.000 0.866 97 T HN 0.185 nan 8.240 nan 0.000 0.434 98 R N 1.443 121.827 120.500 -0.193 0.000 2.261 98 R HA 0.033 4.373 4.340 -0.000 0.000 0.236 98 R C 1.934 178.216 176.300 -0.029 0.000 1.141 98 R CA 1.257 57.300 56.100 -0.096 0.000 1.001 98 R CB -0.498 29.788 30.300 -0.024 0.000 0.866 98 R HN 0.383 nan 8.270 nan 0.000 0.468 99 A N -0.520 122.269 122.820 -0.051 0.000 2.195 99 A HA 0.084 4.404 4.320 -0.000 0.000 0.210 99 A C 1.490 179.013 177.584 -0.101 0.000 1.165 99 A CA 0.259 52.266 52.037 -0.051 0.000 0.806 99 A CB -0.055 18.921 19.000 -0.040 0.000 0.847 99 A HN 0.418 nan 8.150 nan 0.000 0.482 100 E N -0.269 119.834 120.200 -0.161 0.000 2.401 100 E HA -0.111 4.239 4.350 -0.000 0.000 0.199 100 E C 1.603 177.873 176.600 -0.550 0.000 1.023 100 E CA 0.442 56.636 56.400 -0.343 0.000 0.859 100 E CB -0.204 29.259 29.700 -0.395 0.000 0.780 100 E HN 0.665 nan 8.360 nan 0.000 0.523 101 L N 0.623 121.626 121.223 -0.367 0.000 2.275 101 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 101 L C 1.178 177.984 176.870 -0.107 0.000 1.119 101 L CA 1.213 55.911 54.840 -0.236 0.000 0.790 101 L CB 0.229 42.278 42.059 -0.016 0.000 0.919 101 L HN 0.055 nan 8.230 nan 0.000 0.443 102 D N -2.121 118.234 120.400 -0.074 0.000 2.716 102 D HA -0.030 4.610 4.640 -0.000 0.000 0.273 102 D C 2.043 178.365 176.300 0.036 0.000 1.024 102 D CA 1.424 55.428 54.000 0.006 0.000 0.944 102 D CB 0.023 40.830 40.800 0.012 0.000 1.186 102 D HN 0.344 nan 8.370 nan 0.000 0.485 103 T N -0.577 113.964 114.554 -0.021 0.000 2.904 103 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 103 T C 1.628 176.328 174.700 -0.001 0.000 1.059 103 T CA 0.688 62.769 62.100 -0.031 0.000 1.137 103 T CB -0.207 68.617 68.868 -0.074 0.000 0.879 103 T HN -0.091 nan 8.240 nan 0.000 0.467 104 V N -0.144 119.742 119.914 -0.047 0.000 2.940 104 V HA 0.475 4.595 4.120 -0.000 0.000 0.366 104 V C 0.950 177.030 176.094 -0.023 0.000 1.353 104 V CA -0.285 62.004 62.300 -0.018 0.000 1.232 104 V CB -0.378 31.395 31.823 -0.082 0.000 1.278 104 V HN 0.747 nan 8.190 nan 0.000 0.546 105 c N -0.671 117.971 118.600 0.069 0.000 4.722 105 c HA 0.099 4.669 4.570 -0.000 0.000 0.452 105 c C 2.375 176.676 174.090 0.351 0.000 0.910 105 c CA 0.671 57.091 56.329 0.152 0.000 2.392 105 c CB 0.035 42.498 42.510 -0.078 0.000 2.926 105 c HN 0.588 nan 8.230 nan 0.000 0.368 106 R N 0.270 120.911 120.500 0.235 0.000 2.093 106 R HA -0.107 4.232 4.340 -0.000 0.000 0.224 106 R C 1.953 178.385 176.300 0.221 0.000 1.101 106 R CA 2.215 58.456 56.100 0.235 0.000 0.979 106 R CB -0.595 29.782 30.300 0.128 0.000 0.877 106 R HN 0.816 nan 8.270 nan 0.000 0.441 107 H N 0.933 120.087 119.070 0.139 0.000 2.290 107 H HA -0.076 4.480 4.556 -0.000 0.000 0.298 107 H C 1.646 177.069 175.328 0.159 0.000 1.087 107 H CA 2.418 58.543 56.048 0.129 0.000 1.291 107 H CB -0.201 29.616 29.762 0.091 0.000 1.369 107 H HN 0.196 nan 8.280 nan 0.000 0.492 108 N N -0.608 118.056 118.700 -0.061 0.000 2.188 108 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 108 N C 1.743 177.232 175.510 -0.034 0.000 1.018 108 N CA 1.277 54.287 53.050 -0.067 0.000 0.858 108 N CB -0.659 37.918 38.487 0.150 0.000 0.989 108 N HN 0.428 nan 8.380 nan 0.000 0.426 109 Y N 2.164 122.408 120.300 -0.094 0.000 2.092 109 Y HA -0.115 4.435 4.550 -0.000 0.000 0.282 109 Y C 2.023 177.781 175.900 -0.235 0.000 1.126 109 Y CA 1.704 59.620 58.100 -0.307 0.000 1.111 109 Y CB -0.378 37.783 38.460 -0.498 0.000 0.987 109 Y HN 0.102 nan 8.280 nan 0.000 0.489 110 E N -0.529 119.802 120.200 0.218 0.000 2.204 110 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 110 E C 2.000 178.607 176.600 0.012 0.000 0.990 110 E CA 0.803 57.279 56.400 0.128 0.000 0.821 110 E CB -0.278 29.494 29.700 0.121 0.000 0.750 110 E HN 0.640 nan 8.360 nan 0.000 0.477 111 G N 1.375 110.125 108.800 -0.082 0.000 2.600 111 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.225 111 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.225 111 G C -1.185 173.458 174.900 -0.427 0.000 1.623 111 G CA -0.046 44.988 45.100 -0.109 0.000 0.903 111 G HN 0.048 nan 8.290 nan 0.000 0.574 112 P HA -0.002 nan 4.420 nan 0.000 0.212 112 P C 1.551 178.700 177.300 -0.251 0.000 1.180 112 P CA 1.351 64.338 63.100 -0.188 0.000 0.906 112 P CB 0.096 31.771 31.700 -0.041 0.000 0.782 113 E N -0.782 119.277 120.200 -0.236 0.000 2.136 113 E HA -0.183 4.167 4.350 -0.000 0.000 0.202 113 E C 1.908 178.259 176.600 -0.416 0.000 1.019 113 E CA 2.002 58.212 56.400 -0.317 0.000 0.819 113 E CB -1.357 28.087 29.700 -0.426 0.000 0.739 113 E HN 0.213 nan 8.360 nan 0.000 0.458 114 T N -0.451 113.826 114.554 -0.462 0.000 2.812 114 T HA -0.067 4.282 4.350 -0.000 0.000 0.264 114 T C 1.131 175.506 174.700 -0.541 0.000 1.042 114 T CA 1.074 62.868 62.100 -0.510 0.000 1.140 114 T CB -0.258 68.309 68.868 -0.502 0.000 0.870 114 T HN 0.324 nan 8.240 nan 0.000 0.445 115 H N 0.218 119.010 119.070 -0.462 0.000 2.566 115 H HA 0.288 4.843 4.556 -0.001 0.000 0.280 115 H C 1.483 176.643 175.328 -0.280 0.000 1.042 115 H CA 0.486 56.295 56.048 -0.399 0.000 1.168 115 H CB 0.368 29.720 29.762 -0.683 0.000 1.340 115 H HN 0.287 nan 8.280 nan 0.000 0.597 116 T N -1.795 112.636 114.554 -0.205 0.000 3.471 116 T HA -0.001 4.349 4.350 -0.000 0.000 0.165 116 T C 1.944 176.526 174.700 -0.197 0.000 0.879 116 T CA 0.586 62.571 62.100 -0.192 0.000 0.931 116 T CB -0.186 68.565 68.868 -0.196 0.000 1.172 116 T HN 0.164 nan 8.240 nan 0.000 0.290 117 S N 2.160 117.751 115.700 -0.181 0.000 2.365 117 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 117 S C 1.865 176.467 174.600 0.002 0.000 1.037 117 S CA 1.606 59.775 58.200 -0.052 0.000 1.060 117 S CB -0.677 62.542 63.200 0.032 0.000 0.974 117 S HN 0.329 nan 8.310 nan 0.000 0.427 118 L N 1.295 122.448 121.223 -0.118 0.000 2.447 118 L HA -0.023 4.317 4.340 -0.000 0.000 0.225 118 L C 1.888 178.720 176.870 -0.064 0.000 1.148 118 L CA 1.497 56.269 54.840 -0.114 0.000 0.808 118 L CB -0.724 41.179 42.059 -0.260 0.000 0.928 118 L HN 0.205 nan 8.230 nan 0.000 0.448 119 R N -1.332 119.128 120.500 -0.067 0.000 2.509 119 R HA 0.164 4.504 4.340 -0.000 0.000 0.300 119 R C 0.368 176.672 176.300 0.008 0.000 0.985 119 R CA -0.366 55.707 56.100 -0.046 0.000 1.092 119 R CB 0.369 30.614 30.300 -0.091 0.000 1.237 119 R HN -0.020 nan 8.270 nan 0.000 0.546 120 R N 1.620 122.162 120.500 0.071 0.000 2.248 120 R HA 0.149 4.489 4.340 -0.000 0.000 0.337 120 R C -1.109 175.347 176.300 0.259 0.000 1.085 120 R CA 0.038 56.211 56.100 0.122 0.000 0.934 120 R CB 0.134 30.493 30.300 0.098 0.000 1.034 120 R HN -0.099 nan 8.270 nan 0.000 0.465 121 L N 4.479 125.803 121.223 0.168 0.000 2.388 121 L HA 0.389 4.729 4.340 -0.000 0.000 0.267 121 L C -0.858 176.112 176.870 0.167 0.000 0.995 121 L CA -0.173 54.778 54.840 0.185 0.000 0.864 121 L CB 1.649 43.772 42.059 0.105 0.000 1.216 121 L HN 0.558 nan 8.230 nan 0.000 0.430 122 E N 3.420 123.764 120.200 0.240 0.000 2.114 122 E HA 0.303 4.653 4.350 -0.000 0.000 0.266 122 E C -0.559 176.173 176.600 0.220 0.000 0.896 122 E CA -0.493 56.027 56.400 0.201 0.000 0.750 122 E CB 1.504 31.334 29.700 0.217 0.000 1.121 122 E HN 0.476 nan 8.360 nan 0.000 0.413 123 Q N 3.467 123.353 119.800 0.144 0.000 2.364 123 Q HA 0.148 4.488 4.340 -0.000 0.000 0.267 123 Q C -1.940 174.141 176.000 0.134 0.000 0.999 123 Q CA -1.296 54.575 55.803 0.113 0.000 0.886 123 Q CB 0.334 29.107 28.738 0.059 0.000 1.243 123 Q HN 0.220 nan 8.270 nan 0.000 0.415 124 P HA 0.051 nan 4.420 nan 0.000 0.285 124 P C -1.004 176.326 177.300 0.050 0.000 1.259 124 P CA -0.310 62.846 63.100 0.093 0.000 0.794 124 P CB 0.833 32.457 31.700 -0.126 0.000 0.940 125 N N 1.455 120.208 118.700 0.088 0.000 2.529 125 N HA 0.350 5.090 4.740 -0.000 0.000 0.278 125 N C -0.226 175.307 175.510 0.037 0.000 1.146 125 N CA -0.258 52.827 53.050 0.058 0.000 0.980 125 N CB 1.722 40.252 38.487 0.073 0.000 1.124 125 N HN 0.311 nan 8.380 nan 0.000 0.458 126 V N -1.428 118.497 119.914 0.018 0.000 2.808 126 V HA 0.825 4.944 4.120 -0.000 0.000 0.308 126 V C -0.493 175.615 176.094 0.025 0.000 1.099 126 V CA -0.927 61.374 62.300 0.002 0.000 0.920 126 V CB 1.494 33.290 31.823 -0.044 0.000 1.014 126 V HN 0.478 nan 8.190 nan 0.000 0.425 127 V N 3.493 123.430 119.914 0.039 0.000 3.000 127 V HA 0.773 4.893 4.120 -0.000 0.000 0.300 127 V C -0.757 175.389 176.094 0.088 0.000 1.251 127 V CA -0.599 61.743 62.300 0.070 0.000 0.972 127 V CB 1.728 33.594 31.823 0.072 0.000 1.065 127 V HN 1.686 nan 8.190 nan 0.000 0.431 128 I N 0.994 121.644 120.570 0.134 0.000 2.707 128 I HA 0.949 5.119 4.170 -0.000 0.000 0.309 128 I C -0.240 175.939 176.117 0.104 0.000 1.001 128 I CA -0.204 61.186 61.300 0.149 0.000 1.129 128 I CB 1.754 39.896 38.000 0.237 0.000 1.308 128 I HN 0.821 nan 8.210 nan 0.000 0.466 129 S N 3.101 118.811 115.700 0.016 0.000 2.794 129 S HA 0.758 5.228 4.470 -0.000 0.000 0.299 129 S C -1.311 173.202 174.600 -0.145 0.000 1.179 129 S CA -0.531 57.663 58.200 -0.011 0.000 0.838 129 S CB 1.961 65.174 63.200 0.021 0.000 1.206 129 S HN 0.679 nan 8.310 nan 0.000 0.523 130 L N 1.498 122.670 121.223 -0.085 0.000 2.343 130 L HA 0.779 5.119 4.340 -0.000 0.000 0.278 130 L C -0.103 176.718 176.870 -0.080 0.000 0.996 130 L CA 0.367 55.125 54.840 -0.136 0.000 0.831 130 L CB 1.361 43.388 42.059 -0.053 0.000 1.232 130 L HN 0.635 nan 8.230 nan 0.000 0.413 131 S N 3.047 118.682 115.700 -0.108 0.000 3.206 131 S HA 0.671 5.140 4.470 -0.000 0.000 0.261 131 S C -0.375 174.191 174.600 -0.056 0.000 1.020 131 S CA -0.308 57.853 58.200 -0.065 0.000 1.078 131 S CB 0.666 63.829 63.200 -0.062 0.000 1.301 131 S HN 0.691 nan 8.310 nan 0.000 0.677 132 R N 1.219 121.697 120.500 -0.036 0.000 3.079 132 R HA -0.140 4.199 4.340 -0.000 0.000 0.254 132 R C 0.590 176.942 176.300 0.087 0.000 0.900 132 R CA 1.699 57.806 56.100 0.012 0.000 0.641 132 R CB -2.531 27.730 30.300 -0.065 0.000 1.307 132 R HN 1.315 nan 8.270 nan 0.000 0.477 133 T N -3.002 111.587 114.554 0.059 0.000 10.685 133 T HA -0.367 3.983 4.350 -0.000 0.000 0.323 133 T C 0.564 175.261 174.700 -0.005 0.000 1.535 133 T CA 1.345 63.448 62.100 0.005 0.000 1.843 133 T CB -0.584 68.236 68.868 -0.080 0.000 2.180 133 T HN 0.529 nan 8.240 nan 0.000 0.409 134 E N 2.183 122.362 120.200 -0.035 0.000 2.602 134 E HA 0.745 5.095 4.350 -0.000 0.000 0.255 134 E C 0.954 177.564 176.600 0.017 0.000 1.268 134 E CA 0.014 56.404 56.400 -0.016 0.000 1.007 134 E CB 0.478 30.155 29.700 -0.038 0.000 1.208 134 E HN 0.992 nan 8.360 nan 0.000 0.584 135 A N 0.372 123.204 122.820 0.021 0.000 2.267 135 A HA 0.179 4.499 4.320 -0.000 0.000 0.276 135 A C -0.087 177.527 177.584 0.050 0.000 1.336 135 A CA -0.513 51.545 52.037 0.036 0.000 0.815 135 A CB -0.233 18.790 19.000 0.037 0.000 1.256 135 A HN 0.437 nan 8.150 nan 0.000 0.512 136 L N 1.126 122.381 121.223 0.052 0.000 2.906 136 L HA -0.151 4.189 4.340 -0.000 0.000 0.292 136 L C 0.618 177.530 176.870 0.069 0.000 1.130 136 L CA 1.269 56.146 54.840 0.061 0.000 0.940 136 L CB -1.571 40.519 42.059 0.050 0.000 1.336 136 L HN 0.854 nan 8.230 nan 0.000 0.469 137 N N 1.044 119.809 118.700 0.109 0.000 2.416 137 N HA -0.058 4.682 4.740 -0.000 0.000 0.326 137 N C 0.763 176.418 175.510 0.241 0.000 0.742 137 N CA 0.495 53.621 53.050 0.128 0.000 0.558 137 N CB 0.772 39.317 38.487 0.096 0.000 2.406 137 N HN 0.892 nan 8.380 nan 0.000 1.113 138 H N -0.957 118.201 119.070 0.146 0.000 1.833 138 H HA -0.015 4.541 4.556 -0.000 0.000 0.119 138 H C -1.175 174.169 175.328 0.025 0.000 0.975 138 H CA -0.032 56.075 56.048 0.099 0.000 0.430 138 H CB -0.335 29.508 29.762 0.134 0.000 0.455 138 H HN 0.060 nan 8.280 nan 0.000 0.232 139 H N 1.219 120.295 119.070 0.010 0.000 2.708 139 H HA 0.432 4.988 4.556 -0.000 0.000 0.320 139 H C -0.929 174.361 175.328 -0.062 0.000 0.991 139 H CA -0.498 55.505 56.048 -0.074 0.000 1.243 139 H CB 1.113 30.830 29.762 -0.075 0.000 1.446 139 H HN 0.341 nan 8.280 nan 0.000 0.502 140 N N 1.644 120.323 118.700 -0.035 0.000 3.357 140 N HA 0.121 4.861 4.740 -0.000 0.000 0.206 140 N C -1.323 174.072 175.510 -0.192 0.000 1.458 140 N CA -0.496 52.503 53.050 -0.086 0.000 0.776 140 N CB 0.703 39.154 38.487 -0.060 0.000 1.626 140 N HN 0.303 nan 8.380 nan 0.000 0.644 141 T N 1.180 115.608 114.554 -0.210 0.000 2.859 141 T HA 0.562 4.911 4.350 -0.000 0.000 0.281 141 T C -0.732 173.746 174.700 -0.370 0.000 1.005 141 T CA -0.394 61.538 62.100 -0.280 0.000 1.025 141 T CB 1.234 69.979 68.868 -0.206 0.000 0.977 141 T HN 0.179 nan 8.240 nan 0.000 0.458 142 L N 3.785 124.704 121.223 -0.506 0.000 2.319 142 L HA 0.526 4.865 4.340 -0.000 0.000 0.281 142 L C -0.784 175.892 176.870 -0.324 0.000 1.005 142 L CA -0.433 54.049 54.840 -0.597 0.000 0.828 142 L CB 1.545 42.985 42.059 -1.032 0.000 1.227 142 L HN 0.424 nan 8.230 nan 0.000 0.415 143 V N 2.853 122.710 119.914 -0.095 0.000 2.370 143 V HA 0.332 4.452 4.120 -0.000 0.000 0.283 143 V C -0.178 176.053 176.094 0.229 0.000 1.023 143 V CA -0.695 61.667 62.300 0.103 0.000 0.857 143 V CB 1.551 33.395 31.823 0.036 0.000 0.985 143 V HN 0.850 nan 8.190 nan 0.000 0.443 144 c N 5.414 124.231 118.600 0.363 0.000 2.251 144 c HA 0.621 5.191 4.570 -0.000 0.000 0.323 144 c C 0.687 174.819 174.090 0.070 0.000 1.241 144 c CA -0.359 56.063 56.329 0.154 0.000 1.601 144 c CB -0.495 41.933 42.510 -0.137 0.000 2.251 144 c HN 0.914 nan 8.230 nan 0.000 0.488 145 S N 4.764 120.499 115.700 0.059 0.000 2.457 145 S HA 0.510 4.980 4.470 -0.000 0.000 0.289 145 S C -0.412 174.218 174.600 0.050 0.000 1.163 145 S CA -0.550 57.688 58.200 0.063 0.000 1.078 145 S CB 1.203 64.444 63.200 0.070 0.000 0.987 145 S HN 0.666 nan 8.310 nan 0.000 0.482 146 V N 3.667 123.625 119.914 0.074 0.000 2.293 146 V HA 0.525 4.644 4.120 -0.000 0.000 0.275 146 V C 0.529 176.796 176.094 0.288 0.000 1.021 146 V CA -0.681 61.661 62.300 0.072 0.000 0.815 146 V CB 0.536 32.311 31.823 -0.081 0.000 1.025 146 V HN 1.010 nan 8.190 nan 0.000 0.448 147 T N -0.173 114.541 114.554 0.267 0.000 2.927 147 T HA 0.482 4.831 4.350 -0.000 0.000 0.286 147 T C -0.122 174.787 174.700 0.347 0.000 1.040 147 T CA -0.525 61.757 62.100 0.303 0.000 1.010 147 T CB 1.627 70.586 68.868 0.153 0.000 1.177 147 T HN 0.616 nan 8.240 nan 0.000 0.546 148 D N 0.695 121.211 120.400 0.193 0.000 2.704 148 D HA -0.145 4.495 4.640 -0.000 0.000 0.232 148 D C -0.302 176.150 176.300 0.254 0.000 1.183 148 D CA 0.965 55.044 54.000 0.133 0.000 0.647 148 D CB -1.580 39.283 40.800 0.105 0.000 1.013 148 D HN 0.619 nan 8.370 nan 0.000 0.415 149 F N -1.333 118.718 119.950 0.169 0.000 2.594 149 F HA 0.801 5.328 4.527 -0.000 0.000 0.335 149 F C -0.589 175.453 175.800 0.404 0.000 1.058 149 F CA -1.466 56.667 58.000 0.221 0.000 0.981 149 F CB 1.516 40.611 39.000 0.158 0.000 1.289 149 F HN -0.079 nan 8.300 nan 0.000 0.490 150 Y N 1.131 121.701 120.300 0.449 0.000 2.452 150 Y HA 0.327 4.876 4.550 -0.001 0.000 0.326 150 Y C -2.966 173.120 175.900 0.310 0.000 1.269 150 Y CA -1.946 56.392 58.100 0.397 0.000 1.206 150 Y CB 1.515 40.143 38.460 0.280 0.000 1.328 150 Y HN 0.576 nan 8.280 nan 0.000 0.462 151 P HA 0.127 nan 4.420 nan 0.000 0.278 151 P C -0.053 177.047 177.300 -0.334 0.000 1.270 151 P CA 0.935 63.675 63.100 -0.600 0.000 0.800 151 P CB 0.673 32.194 31.700 -0.299 0.000 1.142 152 A N -0.614 121.834 122.820 -0.620 0.000 2.067 152 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 152 A C 1.320 178.664 177.584 -0.399 0.000 1.156 152 A CA 0.690 52.273 52.037 -0.758 0.000 0.683 152 A CB -0.760 17.510 19.000 -1.217 0.000 0.808 152 A HN 0.539 nan 8.150 nan 0.000 0.455 153 K N 0.583 120.712 120.400 -0.452 0.000 2.412 153 K HA 0.400 4.720 4.320 -0.000 0.000 0.284 153 K C -0.842 175.403 176.600 -0.593 0.000 1.046 153 K CA 0.210 56.195 56.287 -0.504 0.000 0.999 153 K CB 0.003 32.145 32.500 -0.598 0.000 0.941 153 K HN 0.431 nan 8.250 nan 0.000 0.474 154 I N 2.483 122.862 120.570 -0.318 0.000 2.984 154 I HA 0.324 4.494 4.170 -0.000 0.000 0.303 154 I C -2.042 173.978 176.117 -0.161 0.000 1.381 154 I CA -0.863 60.281 61.300 -0.259 0.000 0.988 154 I CB 2.014 39.795 38.000 -0.365 0.000 1.307 154 I HN 0.658 nan 8.210 nan 0.000 0.460 155 K N 5.012 125.333 120.400 -0.132 0.000 2.507 155 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 155 K C -2.232 174.311 176.600 -0.095 0.000 0.943 155 K CA -0.536 55.703 56.287 -0.080 0.000 0.794 155 K CB 2.203 34.691 32.500 -0.019 0.000 1.188 155 K HN 0.418 nan 8.250 nan 0.000 0.428 156 V N 4.213 124.068 119.914 -0.098 0.000 2.604 156 V HA 0.599 4.719 4.120 -0.000 0.000 0.305 156 V C -0.562 175.456 176.094 -0.127 0.000 1.043 156 V CA -0.792 61.428 62.300 -0.133 0.000 0.888 156 V CB 1.911 33.633 31.823 -0.168 0.000 0.995 156 V HN 0.773 nan 8.190 nan 0.000 0.429 157 R N 1.956 122.357 120.500 -0.166 0.000 2.651 157 R HA 0.437 4.776 4.340 -0.000 0.000 0.278 157 R C -1.783 174.291 176.300 -0.378 0.000 1.010 157 R CA -0.587 55.379 56.100 -0.224 0.000 0.896 157 R CB 2.341 32.526 30.300 -0.192 0.000 1.211 157 R HN 0.677 nan 8.270 nan 0.000 0.456 158 W N 1.968 123.116 121.300 -0.254 0.000 2.332 158 W HA 0.499 5.159 4.660 -0.000 0.000 0.351 158 W C -0.577 175.653 176.519 -0.481 0.000 1.195 158 W CA -0.046 57.190 57.345 -0.181 0.000 1.334 158 W CB 0.923 30.335 29.460 -0.081 0.000 1.206 158 W HN 0.288 nan 8.180 nan 0.000 0.637 159 F N 1.384 121.602 119.950 0.447 0.000 2.605 159 F HA 0.290 4.817 4.527 -0.000 0.000 0.320 159 F C -0.200 175.713 175.800 0.188 0.000 1.159 159 F CA -1.347 56.792 58.000 0.232 0.000 0.999 159 F CB 1.680 40.761 39.000 0.135 0.000 1.258 159 F HN 0.092 nan 8.300 nan 0.000 0.464 160 R N 3.093 123.725 120.500 0.219 0.000 2.198 160 R HA 0.237 4.577 4.340 -0.000 0.000 0.339 160 R C 0.428 176.682 176.300 -0.077 0.000 1.020 160 R CA -0.222 55.803 56.100 -0.125 0.000 0.864 160 R CB 0.178 30.370 30.300 -0.179 0.000 1.105 160 R HN 0.835 nan 8.270 nan 0.000 0.463 161 N N 2.576 121.202 118.700 -0.122 0.000 2.649 161 N HA -0.298 4.441 4.740 -0.000 0.000 0.255 161 N C 0.266 175.768 175.510 -0.014 0.000 0.991 161 N CA 1.375 54.400 53.050 -0.043 0.000 0.814 161 N CB -0.475 37.969 38.487 -0.072 0.000 0.960 161 N HN 0.861 nan 8.380 nan 0.000 0.551 162 G N -2.126 106.687 108.800 0.022 0.000 2.467 162 G HA2 0.006 3.966 3.960 -0.000 0.000 0.103 162 G HA3 0.006 3.966 3.960 -0.000 0.000 0.103 162 G C -0.916 174.020 174.900 0.058 0.000 1.456 162 G CA -0.169 44.934 45.100 0.005 0.000 1.071 162 G HN 0.418 nan 8.290 nan 0.000 0.307 163 Q N 0.898 120.789 119.800 0.153 0.000 2.185 163 Q HA 0.632 4.972 4.340 -0.000 0.000 0.225 163 Q C -0.114 176.204 176.000 0.530 0.000 0.983 163 Q CA -0.472 55.496 55.803 0.275 0.000 0.950 163 Q CB 1.182 30.003 28.738 0.138 0.000 1.176 163 Q HN 0.546 nan 8.270 nan 0.000 0.510 164 E N 0.671 121.109 120.200 0.397 0.000 2.338 164 E HA 0.125 4.475 4.350 -0.000 0.000 0.272 164 E C -0.937 175.620 176.600 -0.073 0.000 1.029 164 E CA -0.227 56.087 56.400 -0.143 0.000 0.872 164 E CB 0.721 30.302 29.700 -0.199 0.000 1.015 164 E HN 0.398 nan 8.360 nan 0.000 0.417 165 E N 2.243 122.372 120.200 -0.118 0.000 2.195 165 E HA 0.219 4.568 4.350 -0.000 0.000 0.271 165 E C -0.252 176.330 176.600 -0.029 0.000 0.923 165 E CA -0.384 56.000 56.400 -0.026 0.000 0.790 165 E CB 1.609 31.322 29.700 0.022 0.000 1.155 165 E HN 0.543 nan 8.360 nan 0.000 0.402 166 T N -0.015 114.530 114.554 -0.016 0.000 2.966 166 T HA 0.173 4.523 4.350 -0.000 0.000 0.254 166 T C 0.644 175.341 174.700 -0.005 0.000 0.961 166 T CA 0.404 62.498 62.100 -0.009 0.000 0.915 166 T CB -0.536 68.322 68.868 -0.016 0.000 1.186 166 T HN 0.358 nan 8.240 nan 0.000 0.505 167 V N 0.737 120.645 119.914 -0.009 0.000 2.811 167 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 167 V C 1.529 177.608 176.094 -0.026 0.000 1.063 167 V CA 0.104 62.396 62.300 -0.014 0.000 1.088 167 V CB -0.055 31.762 31.823 -0.011 0.000 0.982 167 V HN 0.994 nan 8.190 nan 0.000 0.485 168 G N 2.283 111.065 108.800 -0.030 0.000 2.225 168 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.267 168 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.267 168 G C 0.081 174.942 174.900 -0.066 0.000 1.024 168 G CA 0.465 45.534 45.100 -0.052 0.000 0.784 168 G HN 2.299 nan 8.290 nan 0.000 0.507 169 V N -2.946 116.951 119.914 -0.030 0.000 2.398 169 V HA 0.916 5.035 4.120 -0.000 0.000 0.286 169 V C 0.010 176.116 176.094 0.020 0.000 1.026 169 V CA -0.327 61.976 62.300 0.005 0.000 0.868 169 V CB 2.084 33.943 31.823 0.061 0.000 0.982 169 V HN 0.582 nan 8.190 nan 0.000 0.443 170 S N 3.745 119.465 115.700 0.033 0.000 2.677 170 S HA 0.734 5.204 4.470 -0.000 0.000 0.283 170 S C -0.356 174.278 174.600 0.056 0.000 1.159 170 S CA -0.494 57.723 58.200 0.029 0.000 1.001 170 S CB 1.784 64.983 63.200 -0.000 0.000 1.032 170 S HN 1.317 nan 8.310 nan 0.000 0.487 171 S N 1.392 117.122 115.700 0.050 0.000 2.500 171 S HA 0.720 5.190 4.470 -0.000 0.000 0.301 171 S C 0.342 174.964 174.600 0.038 0.000 1.092 171 S CA -0.823 57.409 58.200 0.054 0.000 1.030 171 S CB 1.190 64.420 63.200 0.049 0.000 1.031 171 S HN 0.733 nan 8.310 nan 0.000 0.483 172 T N 1.059 115.640 114.554 0.044 0.000 2.640 172 T HA 0.242 4.592 4.350 -0.000 0.000 0.316 172 T C 0.418 175.139 174.700 0.034 0.000 1.036 172 T CA -0.230 61.892 62.100 0.036 0.000 1.009 172 T CB -0.086 68.810 68.868 0.045 0.000 1.017 172 T HN 0.747 nan 8.240 nan 0.000 0.530 173 Q N -0.272 119.545 119.800 0.028 0.000 2.225 173 Q HA 0.344 4.684 4.340 -0.000 0.000 0.177 173 Q C 1.994 178.015 176.000 0.034 0.000 1.073 173 Q CA -0.288 55.527 55.803 0.020 0.000 1.134 173 Q CB 0.334 29.078 28.738 0.010 0.000 1.210 173 Q HN 0.746 nan 8.270 nan 0.000 0.599 174 L N -1.180 120.052 121.223 0.015 0.000 1.963 174 L HA -0.153 4.186 4.340 -0.000 0.000 0.220 174 L C 0.423 177.346 176.870 0.090 0.000 1.076 174 L CA 0.790 55.639 54.840 0.016 0.000 0.772 174 L CB -0.634 41.392 42.059 -0.056 0.000 0.892 174 L HN 0.537 nan 8.230 nan 0.000 0.435 175 I N 0.348 120.971 120.570 0.088 0.000 7.265 175 I HA -0.191 3.979 4.170 -0.000 0.000 0.126 175 I C 0.486 176.668 176.117 0.108 0.000 1.836 175 I CA 0.859 62.206 61.300 0.079 0.000 2.040 175 I CB -1.452 36.583 38.000 0.058 0.000 3.621 175 I HN 0.621 nan 8.210 nan 0.000 0.170 176 R N 4.829 125.388 120.500 0.097 0.000 2.539 176 R HA 0.253 4.593 4.340 -0.000 0.000 0.275 176 R C 1.158 177.358 176.300 -0.167 0.000 1.077 176 R CA -0.288 55.765 56.100 -0.078 0.000 1.097 176 R CB 0.744 31.016 30.300 -0.046 0.000 1.018 176 R HN 0.443 nan 8.270 nan 0.000 0.483 177 N N 1.495 120.023 118.700 -0.286 0.000 2.205 177 N HA 0.097 4.836 4.740 -0.000 0.000 0.201 177 N C 0.798 176.201 175.510 -0.179 0.000 1.128 177 N CA 0.784 53.722 53.050 -0.187 0.000 0.867 177 N CB 1.389 39.774 38.487 -0.171 0.000 0.996 177 N HN 0.892 nan 8.380 nan 0.000 0.503 178 G N 2.134 110.788 108.800 -0.244 0.000 2.299 178 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.237 178 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.237 178 G C 0.220 174.988 174.900 -0.221 0.000 1.027 178 G CA 0.542 45.513 45.100 -0.215 0.000 0.619 178 G HN 0.514 nan 8.290 nan 0.000 0.513 179 D N -1.286 119.012 120.400 -0.170 0.000 2.587 179 D HA 0.365 5.005 4.640 -0.000 0.000 0.233 179 D C 0.626 176.968 176.300 0.070 0.000 1.213 179 D CA -0.756 53.232 54.000 -0.020 0.000 0.827 179 D CB -0.749 40.047 40.800 -0.006 0.000 1.006 179 D HN 0.714 nan 8.370 nan 0.000 0.490 180 W N -0.086 121.013 121.300 -0.335 0.000 4.034 180 W HA -0.220 4.440 4.660 -0.000 0.000 0.345 180 W C -0.258 175.972 176.519 -0.483 0.000 1.308 180 W CA 0.669 57.725 57.345 -0.482 0.000 0.740 180 W CB -2.770 26.355 29.460 -0.560 0.000 2.404 180 W HN 0.334 nan 8.180 nan 0.000 1.353 181 T N -2.966 111.360 114.554 -0.381 0.000 2.923 181 T HA 0.792 5.142 4.350 -0.000 0.000 0.311 181 T C -0.676 173.610 174.700 -0.689 0.000 1.183 181 T CA -0.974 60.940 62.100 -0.309 0.000 1.020 181 T CB 2.012 70.802 68.868 -0.129 0.000 1.165 181 T HN -0.036 nan 8.240 nan 0.000 0.482 182 F N 0.960 120.640 119.950 -0.449 0.000 2.575 182 F HA 0.768 5.295 4.527 -0.001 0.000 0.330 182 F C 0.150 175.356 175.800 -0.990 0.000 1.056 182 F CA -0.771 56.762 58.000 -0.777 0.000 0.964 182 F CB 2.227 40.603 39.000 -1.041 0.000 1.258 182 F HN 0.869 nan 8.300 nan 0.000 0.484 183 Q N 0.281 119.903 119.800 -0.298 0.000 2.295 183 Q HA 0.711 5.051 4.340 -0.000 0.000 0.268 183 Q C -2.352 173.785 176.000 0.228 0.000 1.010 183 Q CA -0.930 54.933 55.803 0.100 0.000 0.856 183 Q CB 2.446 31.231 28.738 0.078 0.000 1.349 183 Q HN 0.573 nan 8.270 nan 0.000 0.412 184 V N 3.447 123.593 119.914 0.386 0.000 2.686 184 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 184 V C -1.739 174.445 176.094 0.151 0.000 1.065 184 V CA -0.741 61.698 62.300 0.233 0.000 0.894 184 V CB 1.950 33.925 31.823 0.254 0.000 1.004 184 V HN 0.807 nan 8.190 nan 0.000 0.424 185 L N 6.642 127.928 121.223 0.105 0.000 2.307 185 L HA 0.658 4.998 4.340 -0.000 0.000 0.282 185 L C -0.274 176.649 176.870 0.089 0.000 1.051 185 L CA -0.085 54.808 54.840 0.088 0.000 0.804 185 L CB 1.841 43.943 42.059 0.072 0.000 1.197 185 L HN 0.472 nan 8.230 nan 0.000 0.431 186 V N 4.279 124.265 119.914 0.120 0.000 2.380 186 V HA 0.432 4.552 4.120 -0.000 0.000 0.286 186 V C -0.017 176.287 176.094 0.349 0.000 1.015 186 V CA -0.625 61.791 62.300 0.193 0.000 0.834 186 V CB 1.233 33.135 31.823 0.132 0.000 1.009 186 V HN 0.641 nan 8.190 nan 0.000 0.428 187 M N 5.073 124.790 119.600 0.195 0.000 2.291 187 M HA 0.642 5.122 4.480 -0.000 0.000 0.324 187 M C -0.693 175.550 176.300 -0.094 0.000 1.148 187 M CA -0.520 54.814 55.300 0.058 0.000 1.104 187 M CB 1.264 33.848 32.600 -0.026 0.000 1.483 187 M HN 0.498 nan 8.290 nan 0.000 0.467 188 L N 1.586 122.574 121.223 -0.392 0.000 2.491 188 L HA 0.491 4.831 4.340 -0.000 0.000 0.267 188 L C -1.153 175.448 176.870 -0.448 0.000 0.971 188 L CA -0.395 54.076 54.840 -0.615 0.000 0.857 188 L CB 1.403 42.590 42.059 -1.454 0.000 1.226 188 L HN 0.608 nan 8.230 nan 0.000 0.408 189 E N 4.634 124.667 120.200 -0.279 0.000 2.265 189 E HA 0.571 4.921 4.350 -0.000 0.000 0.272 189 E C -0.495 175.997 176.600 -0.180 0.000 1.067 189 E CA 0.350 56.624 56.400 -0.210 0.000 0.900 189 E CB 0.452 30.070 29.700 -0.138 0.000 1.017 189 E HN 0.609 nan 8.360 nan 0.000 0.431 190 M N 0.780 120.269 119.600 -0.184 0.000 3.213 190 M HA 0.611 5.090 4.480 -0.000 0.000 0.278 190 M C -0.958 175.308 176.300 -0.058 0.000 1.332 190 M CA -0.790 54.449 55.300 -0.102 0.000 0.810 190 M CB 1.867 34.381 32.600 -0.143 0.000 1.676 190 M HN -0.005 nan 8.290 nan 0.000 0.463 191 T N 1.691 116.272 114.554 0.044 0.000 2.937 191 T HA 0.683 5.033 4.350 -0.000 0.000 0.297 191 T C -2.957 171.848 174.700 0.175 0.000 0.991 191 T CA -0.851 61.292 62.100 0.072 0.000 0.990 191 T CB 1.942 70.856 68.868 0.076 0.000 0.991 191 T HN 0.589 nan 8.240 nan 0.000 0.440 192 P HA 0.518 nan 4.420 nan 0.000 0.285 192 P C -0.895 176.540 177.300 0.225 0.000 1.259 192 P CA -0.716 62.561 63.100 0.295 0.000 0.794 192 P CB 1.240 33.127 31.700 0.312 0.000 0.940 193 R N 1.727 122.371 120.500 0.239 0.000 2.771 193 R HA 0.421 4.761 4.340 -0.000 0.000 0.274 193 R C 0.130 176.501 176.300 0.119 0.000 0.987 193 R CA -1.069 55.116 56.100 0.142 0.000 0.908 193 R CB 2.153 32.519 30.300 0.109 0.000 1.213 193 R HN 0.414 nan 8.270 nan 0.000 0.468 194 R N 0.608 121.152 120.500 0.073 0.000 2.523 194 R HA -0.011 4.329 4.340 -0.000 0.000 0.281 194 R C 0.920 177.245 176.300 0.042 0.000 0.969 194 R CA 1.607 57.735 56.100 0.046 0.000 1.093 194 R CB 0.027 30.344 30.300 0.029 0.000 0.917 194 R HN 1.032 nan 8.270 nan 0.000 0.408 195 G N 1.926 110.743 108.800 0.029 0.000 2.267 195 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 195 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 195 G C -0.013 174.911 174.900 0.039 0.000 0.998 195 G CA 0.024 45.137 45.100 0.022 0.000 0.620 195 G HN 0.653 nan 8.290 nan 0.000 0.529 196 E N 0.390 120.637 120.200 0.078 0.000 2.415 196 E HA 0.366 4.716 4.350 -0.000 0.000 0.263 196 E C -0.215 176.489 176.600 0.173 0.000 0.995 196 E CA 0.266 56.723 56.400 0.095 0.000 0.915 196 E CB 1.563 31.373 29.700 0.183 0.000 0.951 196 E HN 0.211 nan 8.360 nan 0.000 0.449 197 V N 5.107 125.087 119.914 0.110 0.000 2.349 197 V HA 0.190 4.310 4.120 -0.000 0.000 0.284 197 V C -0.926 175.336 176.094 0.280 0.000 1.014 197 V CA -0.820 61.611 62.300 0.218 0.000 0.826 197 V CB -0.040 31.854 31.823 0.117 0.000 1.009 197 V HN 0.498 nan 8.190 nan 0.000 0.431 198 Y N 2.509 123.046 120.300 0.396 0.000 2.335 198 Y HA 0.723 5.272 4.550 -0.000 0.000 0.323 198 Y C 0.936 177.122 175.900 0.477 0.000 1.224 198 Y CA -0.603 57.766 58.100 0.447 0.000 1.241 198 Y CB 1.946 40.672 38.460 0.443 0.000 1.235 198 Y HN 0.717 nan 8.280 nan 0.000 0.492 199 T N -1.650 113.290 114.554 0.643 0.000 2.900 199 T HA 0.463 4.813 4.350 -0.000 0.000 0.303 199 T C -1.449 173.415 174.700 0.273 0.000 1.142 199 T CA -0.893 61.463 62.100 0.427 0.000 1.007 199 T CB 1.173 70.219 68.868 0.297 0.000 1.156 199 T HN 0.792 nan 8.240 nan 0.000 0.490 200 c N 2.596 121.188 118.600 -0.013 0.000 2.298 200 c HA 0.678 5.248 4.570 -0.000 0.000 0.323 200 c C -0.382 173.655 174.090 -0.090 0.000 1.284 200 c CA -0.379 55.724 56.329 -0.377 0.000 1.577 200 c CB -1.066 41.038 42.510 -0.676 0.000 2.249 200 c HN 1.101 nan 8.230 nan 0.000 0.497 201 H N 3.726 122.727 119.070 -0.115 0.000 2.594 201 H HA 0.657 5.213 4.556 -0.000 0.000 0.304 201 H C -0.549 174.718 175.328 -0.101 0.000 1.068 201 H CA 0.107 56.149 56.048 -0.010 0.000 1.308 201 H CB 0.901 30.786 29.762 0.205 0.000 1.409 201 H HN 0.559 nan 8.280 nan 0.000 0.460 202 V N 5.379 125.094 119.914 -0.332 0.000 2.715 202 V HA 0.408 4.528 4.120 -0.000 0.000 0.310 202 V C -0.622 175.294 176.094 -0.297 0.000 1.054 202 V CA -0.723 61.413 62.300 -0.273 0.000 0.928 202 V CB 1.819 33.492 31.823 -0.250 0.000 1.007 202 V HN 0.968 nan 8.190 nan 0.000 0.437 203 E N 3.567 123.652 120.200 -0.192 0.000 2.363 203 E HA 0.587 4.937 4.350 -0.000 0.000 0.281 203 E C -0.224 176.384 176.600 0.013 0.000 0.953 203 E CA -0.509 55.823 56.400 -0.114 0.000 0.778 203 E CB 2.160 31.812 29.700 -0.080 0.000 1.220 203 E HN 0.728 nan 8.360 nan 0.000 0.431 204 H N 1.337 120.342 119.070 -0.108 0.000 4.632 204 H HA -0.138 4.418 4.556 -0.000 0.000 0.093 204 H C -1.702 173.597 175.328 -0.048 0.000 0.630 204 H CA 1.708 57.713 56.048 -0.073 0.000 0.889 204 H CB -2.182 27.537 29.762 -0.072 0.000 0.405 204 H HN 0.492 nan 8.280 nan 0.000 0.814 205 P HA -0.208 nan 4.420 nan 0.000 0.235 205 P C 0.849 178.283 177.300 0.223 0.000 1.116 205 P CA 4.117 67.507 63.100 0.483 0.000 0.991 205 P CB -0.266 31.578 31.700 0.241 0.000 0.764 206 S N -5.850 109.909 115.700 0.098 0.000 2.822 206 S HA 0.161 4.630 4.470 -0.000 0.000 0.251 206 S C -0.221 174.377 174.600 -0.004 0.000 0.946 206 S CA -0.478 57.747 58.200 0.041 0.000 1.377 206 S CB -0.046 63.200 63.200 0.076 0.000 1.230 206 S HN -0.137 nan 8.310 nan 0.000 0.671 207 L N 3.892 125.101 121.223 -0.022 0.000 2.278 207 L HA 0.421 4.761 4.340 -0.000 0.000 0.287 207 L C 1.474 178.309 176.870 -0.057 0.000 1.072 207 L CA 0.037 54.853 54.840 -0.040 0.000 0.819 207 L CB 0.309 42.334 42.059 -0.056 0.000 1.176 207 L HN 0.393 nan 8.230 nan 0.000 0.435 208 K N 0.796 121.169 120.400 -0.046 0.000 2.515 208 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 208 K C -0.037 176.537 176.600 -0.042 0.000 1.038 208 K CA 0.341 56.600 56.287 -0.047 0.000 0.967 208 K CB 0.102 32.582 32.500 -0.034 0.000 0.780 208 K HN 0.438 nan 8.250 nan 0.000 0.483 209 S N 1.228 116.902 115.700 -0.044 0.000 2.546 209 S HA 0.328 4.798 4.470 -0.000 0.000 0.272 209 S C -2.902 171.659 174.600 -0.066 0.000 1.140 209 S CA -1.484 56.692 58.200 -0.039 0.000 0.920 209 S CB 2.105 65.289 63.200 -0.027 0.000 1.083 209 S HN -0.070 nan 8.310 nan 0.000 0.476 210 P HA 0.172 nan 4.420 nan 0.000 0.262 210 P C -0.086 177.072 177.300 -0.237 0.000 1.199 210 P CA -0.246 62.729 63.100 -0.208 0.000 0.763 210 P CB -0.086 31.481 31.700 -0.222 0.000 0.790 211 I N 1.352 121.781 120.570 -0.235 0.000 2.764 211 I HA 0.624 4.794 4.170 -0.000 0.000 0.294 211 I C -0.189 175.814 176.117 -0.189 0.000 1.045 211 I CA -0.229 60.975 61.300 -0.160 0.000 1.340 211 I CB 1.373 39.306 38.000 -0.111 0.000 1.436 211 I HN 0.322 nan 8.210 nan 0.000 0.567 212 T N 2.587 117.094 114.554 -0.077 0.000 2.933 212 T HA 0.672 5.022 4.350 -0.000 0.000 0.305 212 T C -0.872 173.838 174.700 0.017 0.000 1.092 212 T CA -0.689 61.404 62.100 -0.012 0.000 1.008 212 T CB 1.557 70.465 68.868 0.066 0.000 1.102 212 T HN 0.548 nan 8.240 nan 0.000 0.469 213 V N 2.360 122.296 119.914 0.038 0.000 2.588 213 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 213 V C -0.323 175.861 176.094 0.150 0.000 1.042 213 V CA -0.803 61.542 62.300 0.075 0.000 0.877 213 V CB 1.858 33.716 31.823 0.059 0.000 0.996 213 V HN 1.001 nan 8.190 nan 0.000 0.425 214 E N 2.883 123.185 120.200 0.171 0.000 2.204 214 E HA 0.305 4.655 4.350 -0.000 0.000 0.276 214 E C -1.467 175.327 176.600 0.323 0.000 0.974 214 E CA -0.546 55.996 56.400 0.238 0.000 0.815 214 E CB 2.190 31.981 29.700 0.151 0.000 1.119 214 E HN 0.654 nan 8.360 nan 0.000 0.393 215 W N 4.657 126.076 121.300 0.199 0.000 2.394 215 W HA 0.280 4.940 4.660 -0.000 0.000 0.312 215 W C -0.318 176.306 176.519 0.175 0.000 0.981 215 W CA -0.722 56.727 57.345 0.174 0.000 1.519 215 W CB 0.448 30.026 29.460 0.195 0.000 1.304 215 W HN 0.311 nan 8.180 nan 0.000 0.412 216 K N 3.864 124.092 120.400 -0.286 0.000 2.397 216 K HA 0.333 4.652 4.320 -0.000 0.000 0.265 216 K C 1.111 177.374 176.600 -0.561 0.000 0.982 216 K CA 0.655 56.767 56.287 -0.292 0.000 0.931 216 K CB 0.531 32.907 32.500 -0.206 0.000 0.943 216 K HN 0.649 nan 8.250 nan 0.000 0.501 217 A N 0.000 122.672 122.820 -0.247 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 217 A CA 0.000 51.930 52.037 -0.178 0.000 0.836 217 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486