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 2xqb_1_L DATA FIRST_RESID 5 DATA SEQUENCE TQPPSXASGT PGQRVTIScS GSTXXXNYVY WYQQLPGTAP KLLIYRDRRR DATA SEQUENCE PSGVPDRFSG SKSGTSASLA ISGLRSEDEA DYYcAWYDRE EWVFGGGTKL DATA SEQUENCE TVLQPKAAPS VTLFPPSSEE LQANKATLVc LISDFYPGAV TVAWKADSSP DATA SEQUENCE VKAGVETTTP SKXSNNKYAA SSYLSLTPEQ WKSHRSYScQ VTHEGSTVEK DATA SEQUENCE TVAPT 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.764 174.700 0.107 0.000 1.109 5 T CA 0.000 62.163 62.100 0.104 0.000 1.349 5 T CB 0.000 68.907 68.868 0.066 0.000 0.612 6 Q N 3.862 123.746 119.800 0.141 0.000 2.451 6 Q HA 0.765 5.071 4.340 -0.058 0.000 0.281 6 Q C -2.875 173.193 176.000 0.113 0.000 1.099 6 Q CA -2.490 53.402 55.803 0.148 0.000 0.806 6 Q CB 1.837 30.699 28.738 0.206 0.000 1.419 6 Q HN 0.311 nan 8.270 nan 0.000 0.427 7 P HA 0.135 nan 4.420 nan 0.000 0.275 7 P C -2.110 175.227 177.300 0.062 0.000 1.227 7 P CA -1.433 61.708 63.100 0.067 0.000 0.781 7 P CB 0.528 32.259 31.700 0.051 0.000 0.906 8 P HA -0.065 nan 4.420 nan 0.000 0.225 8 P C 0.339 177.657 177.300 0.029 0.000 1.156 8 P CA 0.953 64.078 63.100 0.041 0.000 0.787 8 P CB 0.368 32.093 31.700 0.042 0.000 0.802 12 S N 0.356 116.043 115.700 -0.022 0.000 2.568 12 S HA 0.990 5.425 4.470 -0.058 0.000 0.302 12 S C 0.055 174.645 174.600 -0.016 0.000 1.082 12 S CA -0.386 57.807 58.200 -0.012 0.000 1.009 12 S CB 1.999 65.195 63.200 -0.007 0.000 1.069 12 S HN 2.333 nan 8.310 nan 0.000 0.500 13 G N 0.606 109.406 108.800 -0.000 0.000 2.702 13 G HA2 0.542 4.467 3.960 -0.058 0.000 0.296 13 G HA3 0.542 4.467 3.960 -0.058 0.000 0.296 13 G C -0.799 174.108 174.900 0.012 0.000 1.463 13 G CA -0.393 44.702 45.100 -0.009 0.000 0.890 13 G HN 0.974 nan 8.290 nan 0.000 0.534 14 T N -0.083 114.472 114.554 0.002 0.000 2.907 14 T HA 0.743 5.059 4.350 -0.058 0.000 0.284 14 T C -2.676 172.021 174.700 -0.004 0.000 1.004 14 T CA -1.952 60.154 62.100 0.009 0.000 1.063 14 T CB 1.948 70.820 68.868 0.005 0.000 0.992 14 T HN 0.234 nan 8.240 nan 0.000 0.483 15 P HA 0.277 nan 4.420 nan 0.000 0.265 15 P C 1.136 178.424 177.300 -0.020 0.000 1.193 15 P CA 1.155 64.251 63.100 -0.008 0.000 0.765 15 P CB 0.229 31.928 31.700 -0.001 0.000 0.823 16 G N 1.342 110.122 108.800 -0.033 0.000 2.195 16 G HA2 -0.275 3.650 3.960 -0.058 0.000 0.246 16 G HA3 -0.275 3.650 3.960 -0.058 0.000 0.246 16 G C 0.311 175.179 174.900 -0.052 0.000 0.984 16 G CA -0.082 44.993 45.100 -0.042 0.000 0.633 16 G HN 0.626 nan 8.290 nan 0.000 0.525 17 Q N 0.450 120.219 119.800 -0.051 0.000 2.417 17 Q HA 0.606 4.912 4.340 -0.058 0.000 0.241 17 Q C 0.628 176.579 176.000 -0.083 0.000 1.008 17 Q CA 0.459 56.228 55.803 -0.057 0.000 0.901 17 Q CB 0.289 29.000 28.738 -0.045 0.000 1.259 17 Q HN 0.829 nan 8.270 nan 0.000 0.489 18 R N 1.729 122.178 120.500 -0.084 0.000 2.265 18 R HA 0.559 4.864 4.340 -0.058 0.000 0.328 18 R C -1.147 175.090 176.300 -0.105 0.000 0.969 18 R CA -0.426 55.611 56.100 -0.107 0.000 0.832 18 R CB 0.441 30.685 30.300 -0.094 0.000 1.139 18 R HN 0.491 nan 8.270 nan 0.000 0.457 19 V N 0.462 120.295 119.914 -0.135 0.000 3.019 19 V HA 0.810 4.896 4.120 -0.058 0.000 0.317 19 V C 0.330 176.328 176.094 -0.161 0.000 1.094 19 V CA -0.907 61.313 62.300 -0.133 0.000 1.000 19 V CB 2.504 34.245 31.823 -0.137 0.000 1.060 19 V HN 0.828 nan 8.190 nan 0.000 0.443 20 T N 2.549 117.018 114.554 -0.141 0.000 2.921 20 T HA 0.664 4.979 4.350 -0.058 0.000 0.297 20 T C -0.917 173.705 174.700 -0.131 0.000 1.013 20 T CA -0.178 61.836 62.100 -0.144 0.000 0.990 20 T CB 1.038 69.849 68.868 -0.095 0.000 1.023 20 T HN 0.466 nan 8.240 nan 0.000 0.447 21 I N 3.390 123.857 120.570 -0.171 0.000 2.436 21 I HA 0.386 4.522 4.170 -0.058 0.000 0.289 21 I C 0.293 176.441 176.117 0.051 0.000 1.010 21 I CA -0.811 60.442 61.300 -0.078 0.000 1.098 21 I CB 2.002 39.926 38.000 -0.126 0.000 1.266 21 I HN 0.628 nan 8.210 nan 0.000 0.434 22 S N 4.629 120.418 115.700 0.149 0.000 2.480 22 S HA 0.392 4.828 4.470 -0.058 0.000 0.286 22 S C -0.542 174.240 174.600 0.302 0.000 1.180 22 S CA -0.685 57.636 58.200 0.202 0.000 1.075 22 S CB 1.502 64.765 63.200 0.106 0.000 0.996 22 S HN 0.724 nan 8.310 nan 0.000 0.487 23 c N 4.973 123.772 118.600 0.332 0.000 2.521 23 c HA 0.740 5.276 4.570 -0.058 0.000 0.291 23 c C 0.377 174.500 174.090 0.054 0.000 1.074 23 c CA -0.234 56.214 56.329 0.198 0.000 1.495 23 c CB -1.010 41.576 42.510 0.127 0.000 1.862 23 c HN 1.062 nan 8.230 nan 0.000 0.418 24 S N 4.134 119.841 115.700 0.012 0.000 2.767 24 S HA 1.021 5.456 4.470 -0.058 0.000 0.300 24 S C 0.217 174.744 174.600 -0.122 0.000 1.123 24 S CA 0.234 58.407 58.200 -0.045 0.000 0.992 24 S CB 1.830 65.026 63.200 -0.007 0.000 1.138 24 S HN 1.810 nan 8.310 nan 0.000 0.550 25 G N -0.036 108.693 108.800 -0.119 0.000 2.553 25 G HA2 0.371 4.297 3.960 -0.058 0.000 0.106 25 G HA3 0.371 4.297 3.960 -0.058 0.000 0.106 25 G C -1.057 173.773 174.900 -0.117 0.000 1.126 25 G CA 0.014 45.031 45.100 -0.139 0.000 1.075 25 G HN 1.496 nan 8.290 nan 0.000 0.472 26 S N 0.080 115.694 115.700 -0.143 0.000 2.789 26 S HA 0.601 5.037 4.470 -0.058 0.000 0.286 26 S C 0.211 174.737 174.600 -0.123 0.000 1.153 26 S CA 0.771 58.909 58.200 -0.104 0.000 1.084 26 S CB 0.912 64.073 63.200 -0.064 0.000 1.036 26 S HN 1.167 nan 8.310 nan 0.000 0.484 32 Y N 2.045 122.407 120.300 0.103 0.000 2.411 32 Y HA 0.390 4.905 4.550 -0.058 0.000 0.333 32 Y C 0.399 176.369 175.900 0.116 0.000 1.186 32 Y CA -0.247 57.883 58.100 0.049 0.000 1.381 32 Y CB 0.548 39.032 38.460 0.040 0.000 1.273 32 Y HN -0.142 nan 8.280 nan 0.000 0.546 33 V N 5.187 125.193 119.914 0.154 0.000 2.555 33 V HA 0.415 4.501 4.120 -0.058 0.000 0.302 33 V C -1.008 174.993 176.094 -0.155 0.000 1.038 33 V CA -1.172 61.199 62.300 0.119 0.000 0.887 33 V CB 1.373 33.241 31.823 0.075 0.000 0.991 33 V HN 0.575 nan 8.190 nan 0.000 0.434 34 Y N 1.814 122.156 120.300 0.070 0.000 2.509 34 Y HA 0.635 5.150 4.550 -0.058 0.000 0.341 34 Y C -0.712 175.017 175.900 -0.284 0.000 1.038 34 Y CA -0.764 57.317 58.100 -0.031 0.000 1.089 34 Y CB 1.931 40.392 38.460 0.002 0.000 1.241 34 Y HN 0.563 nan 8.280 nan 0.000 0.468 35 W N 1.373 122.688 121.300 0.025 0.000 2.702 35 W HA 0.611 5.235 4.660 -0.059 0.000 0.331 35 W C -1.669 174.700 176.519 -0.249 0.000 1.049 35 W CA -0.844 56.530 57.345 0.048 0.000 1.230 35 W CB 1.173 30.707 29.460 0.123 0.000 1.408 35 W HN 0.309 nan 8.180 nan 0.000 0.492 36 Y N 1.324 121.907 120.300 0.471 0.000 2.425 36 Y HA 0.331 4.846 4.550 -0.058 0.000 0.344 36 Y C -0.080 175.928 175.900 0.180 0.000 0.969 36 Y CA -1.334 56.931 58.100 0.275 0.000 1.052 36 Y CB 2.136 40.734 38.460 0.231 0.000 1.215 36 Y HN 0.309 nan 8.280 nan 0.000 0.451 37 Q N 3.335 123.201 119.800 0.110 0.000 2.325 37 Q HA 0.291 4.597 4.340 -0.058 0.000 0.262 37 Q C -1.174 174.761 176.000 -0.109 0.000 0.968 37 Q CA -0.793 54.865 55.803 -0.240 0.000 0.877 37 Q CB 1.374 29.877 28.738 -0.393 0.000 1.253 37 Q HN 0.793 nan 8.270 nan 0.000 0.448 38 Q N 5.637 125.372 119.800 -0.110 0.000 2.506 38 Q HA 0.310 4.616 4.340 -0.058 0.000 0.242 38 Q C -1.004 174.964 176.000 -0.053 0.000 1.060 38 Q CA -0.393 55.396 55.803 -0.022 0.000 0.826 38 Q CB 0.632 29.426 28.738 0.093 0.000 1.169 38 Q HN 0.733 nan 8.270 nan 0.000 0.521 39 L N 5.445 126.634 121.223 -0.056 0.000 2.506 39 L HA -0.012 4.293 4.340 -0.058 0.000 0.281 39 L C -1.401 175.471 176.870 0.004 0.000 1.228 39 L CA -0.997 53.831 54.840 -0.021 0.000 0.850 39 L CB 0.025 42.078 42.059 -0.009 0.000 1.110 39 L HN 0.564 nan 8.230 nan 0.000 0.496 40 P HA -0.264 nan 4.420 nan 0.000 0.222 40 P C 0.908 178.220 177.300 0.020 0.000 0.821 40 P CA 1.891 65.007 63.100 0.028 0.000 1.062 40 P CB 0.034 31.752 31.700 0.030 0.000 0.720 41 G N -2.347 106.461 108.800 0.014 0.000 3.448 41 G HA2 0.238 4.164 3.960 -0.058 0.000 0.261 41 G HA3 0.238 4.164 3.960 -0.058 0.000 0.261 41 G C 0.263 175.162 174.900 -0.002 0.000 1.173 41 G CA 0.516 45.620 45.100 0.007 0.000 0.835 41 G HN 0.527 nan 8.290 nan 0.000 0.534 42 T N -3.019 111.531 114.554 -0.005 0.000 2.870 42 T HA 0.759 5.075 4.350 -0.058 0.000 0.277 42 T C 0.185 174.869 174.700 -0.027 0.000 1.000 42 T CA -0.264 61.827 62.100 -0.015 0.000 0.982 42 T CB 1.916 70.776 68.868 -0.013 0.000 1.249 42 T HN 0.309 nan 8.240 nan 0.000 0.589 43 A N 1.240 124.038 122.820 -0.036 0.000 2.302 43 A HA 0.722 5.007 4.320 -0.058 0.000 0.285 43 A C -2.447 175.107 177.584 -0.050 0.000 1.105 43 A CA -1.726 50.277 52.037 -0.057 0.000 0.816 43 A CB -0.735 18.229 19.000 -0.061 0.000 1.067 43 A HN 0.729 nan 8.150 nan 0.000 0.489 44 P HA 0.228 nan 4.420 nan 0.000 0.270 44 P C -0.674 176.636 177.300 0.016 0.000 1.223 44 P CA -0.056 63.026 63.100 -0.031 0.000 0.785 44 P CB 0.420 32.055 31.700 -0.109 0.000 0.923 45 K N 1.834 122.285 120.400 0.084 0.000 2.468 45 K HA 0.392 4.677 4.320 -0.058 0.000 0.252 45 K C -1.211 175.506 176.600 0.195 0.000 0.932 45 K CA -1.032 55.316 56.287 0.102 0.000 0.794 45 K CB 1.257 33.766 32.500 0.015 0.000 1.241 45 K HN 0.223 nan 8.250 nan 0.000 0.428 46 L N 5.367 126.709 121.223 0.198 0.000 2.513 46 L HA 0.071 4.376 4.340 -0.058 0.000 0.272 46 L C 0.229 177.083 176.870 -0.028 0.000 1.187 46 L CA 0.547 55.418 54.840 0.051 0.000 0.895 46 L CB 0.329 42.416 42.059 0.048 0.000 1.147 46 L HN 0.877 nan 8.230 nan 0.000 0.483 47 L N 4.877 126.056 121.223 -0.073 0.000 2.347 47 L HA 0.313 4.619 4.340 -0.058 0.000 0.196 47 L C -0.016 176.869 176.870 0.025 0.000 1.072 47 L CA 0.199 55.006 54.840 -0.055 0.000 0.817 47 L CB 0.436 42.486 42.059 -0.015 0.000 1.029 47 L HN 0.459 nan 8.230 nan 0.000 0.478 48 I N -0.523 120.100 120.570 0.087 0.000 2.619 48 I HA 0.241 4.377 4.170 -0.058 0.000 0.292 48 I C -1.213 175.011 176.117 0.178 0.000 1.100 48 I CA -0.532 60.853 61.300 0.143 0.000 1.043 48 I CB 1.862 40.000 38.000 0.230 0.000 1.239 48 I HN 0.032 nan 8.210 nan 0.000 0.420 49 Y N 3.988 124.299 120.300 0.018 0.000 2.545 49 Y HA 0.639 5.154 4.550 -0.058 0.000 0.348 49 Y C 0.359 176.060 175.900 -0.332 0.000 1.002 49 Y CA -1.322 56.764 58.100 -0.023 0.000 1.039 49 Y CB 1.390 39.944 38.460 0.157 0.000 1.271 49 Y HN 0.606 nan 8.280 nan 0.000 0.467 50 R N 3.570 123.572 120.500 -0.830 0.000 3.322 50 R HA -0.283 4.022 4.340 -0.058 0.000 0.253 50 R C -0.662 175.270 176.300 -0.613 0.000 0.987 50 R CA 1.187 56.598 56.100 -1.147 0.000 0.666 50 R CB -1.867 27.812 30.300 -1.035 0.000 1.072 50 R HN 1.098 nan 8.270 nan 0.000 0.447 51 D N -3.826 116.361 120.400 -0.354 0.000 3.732 51 D HA -0.279 4.326 4.640 -0.058 0.000 0.208 51 D C 1.411 177.692 176.300 -0.032 0.000 1.153 51 D CA 3.036 57.009 54.000 -0.045 0.000 2.311 51 D CB -0.930 39.909 40.800 0.065 0.000 1.212 51 D HN 0.593 nan 8.370 nan 0.000 0.459 52 R N 0.542 120.956 120.500 -0.144 0.000 2.221 52 R HA 0.228 4.533 4.340 -0.058 0.000 0.195 52 R C 1.280 177.464 176.300 -0.194 0.000 0.956 52 R CA 0.679 56.708 56.100 -0.119 0.000 1.064 52 R CB -0.181 30.065 30.300 -0.089 0.000 1.049 52 R HN 0.116 nan 8.270 nan 0.000 0.534 53 R N 1.089 121.339 120.500 -0.416 0.000 2.594 53 R HA 0.347 4.652 4.340 -0.058 0.000 0.272 53 R C -0.589 175.517 176.300 -0.323 0.000 1.074 53 R CA -0.476 55.301 56.100 -0.539 0.000 1.105 53 R CB 0.419 29.971 30.300 -1.247 0.000 1.008 53 R HN 0.324 nan 8.270 nan 0.000 0.472 54 R N 3.038 123.486 120.500 -0.087 0.000 2.360 54 R HA 0.325 4.631 4.340 -0.058 0.000 0.318 54 R C -1.991 174.414 176.300 0.174 0.000 0.950 54 R CA -1.692 54.447 56.100 0.066 0.000 0.837 54 R CB 1.582 31.917 30.300 0.058 0.000 1.165 54 R HN 0.442 nan 8.270 nan 0.000 0.458 55 P HA -0.056 nan 4.420 nan 0.000 0.269 55 P C -0.266 177.092 177.300 0.096 0.000 1.215 55 P CA -0.185 63.017 63.100 0.170 0.000 0.780 55 P CB 0.868 32.632 31.700 0.107 0.000 0.898 56 S N 0.779 116.523 115.700 0.073 0.000 2.575 56 S HA 0.262 4.697 4.470 -0.058 0.000 0.295 56 S C 1.337 175.961 174.600 0.040 0.000 1.267 56 S CA 1.015 59.246 58.200 0.051 0.000 1.074 56 S CB -1.436 61.787 63.200 0.038 0.000 0.829 56 S HN 0.952 nan 8.310 nan 0.000 0.497 57 G N 2.700 111.526 108.800 0.042 0.000 2.179 57 G HA2 -0.191 3.735 3.960 -0.058 0.000 0.220 57 G HA3 -0.191 3.735 3.960 -0.058 0.000 0.220 57 G C -0.108 174.816 174.900 0.040 0.000 0.990 57 G CA -0.085 45.037 45.100 0.037 0.000 0.646 57 G HN 1.152 nan 8.290 nan 0.000 0.517 58 V N 2.699 122.643 119.914 0.050 0.000 2.294 58 V HA 0.417 4.502 4.120 -0.058 0.000 0.272 58 V C -1.506 174.677 176.094 0.147 0.000 1.027 58 V CA -1.656 60.678 62.300 0.056 0.000 0.823 58 V CB 1.181 33.014 31.823 0.017 0.000 1.030 58 V HN 0.127 nan 8.190 nan 0.000 0.457 59 P HA -0.042 nan 4.420 nan 0.000 0.266 59 P C 0.716 178.140 177.300 0.207 0.000 1.180 59 P CA 0.249 63.493 63.100 0.240 0.000 0.765 59 P CB 0.678 32.578 31.700 0.335 0.000 0.806 60 D N 1.969 122.425 120.400 0.093 0.000 2.149 60 D HA -0.200 4.405 4.640 -0.058 0.000 0.194 60 D C 1.845 178.140 176.300 -0.009 0.000 1.001 60 D CA 1.380 55.403 54.000 0.038 0.000 0.849 60 D CB -0.152 40.651 40.800 0.006 0.000 0.939 60 D HN 0.415 nan 8.370 nan 0.000 0.449 61 R N -0.466 119.986 120.500 -0.079 0.000 2.154 61 R HA -0.157 4.148 4.340 -0.058 0.000 0.248 61 R C 0.604 176.672 176.300 -0.386 0.000 1.155 61 R CA 0.568 56.498 56.100 -0.283 0.000 0.979 61 R CB -0.621 29.406 30.300 -0.455 0.000 0.869 61 R HN 0.220 nan 8.270 nan 0.000 0.452 62 F N 1.178 121.110 119.950 -0.030 0.000 2.411 62 F HA 0.194 4.686 4.527 -0.058 0.000 0.350 62 F C 0.606 176.368 175.800 -0.063 0.000 1.114 62 F CA -0.360 57.612 58.000 -0.047 0.000 1.135 62 F CB 1.461 40.458 39.000 -0.005 0.000 1.120 62 F HN -0.076 nan 8.300 nan 0.000 0.495 63 S N 2.294 118.023 115.700 0.049 0.000 2.537 63 S HA 0.872 5.307 4.470 -0.058 0.000 0.270 63 S C -0.850 173.699 174.600 -0.084 0.000 1.142 63 S CA -0.673 57.517 58.200 -0.016 0.000 0.870 63 S CB 1.670 64.846 63.200 -0.041 0.000 1.112 63 S HN 0.917 nan 8.310 nan 0.000 0.466 64 G N 0.758 109.517 108.800 -0.069 0.000 2.481 64 G HA2 0.745 4.671 3.960 -0.058 0.000 0.315 64 G HA3 0.745 4.671 3.960 -0.058 0.000 0.315 64 G C -0.725 174.169 174.900 -0.011 0.000 1.231 64 G CA -0.453 44.604 45.100 -0.072 0.000 0.968 64 G HN 1.656 nan 8.290 nan 0.000 0.482 65 S N 0.180 115.895 115.700 0.025 0.000 2.564 65 S HA 0.724 5.159 4.470 -0.058 0.000 0.274 65 S C -1.136 173.517 174.600 0.088 0.000 1.124 65 S CA -0.983 57.241 58.200 0.040 0.000 0.869 65 S CB 2.539 65.744 63.200 0.008 0.000 1.105 65 S HN 0.521 nan 8.310 nan 0.000 0.472 66 K N 0.950 121.391 120.400 0.068 0.000 2.376 66 K HA 0.683 4.968 4.320 -0.058 0.000 0.257 66 K C -1.354 175.267 176.600 0.035 0.000 0.939 66 K CA -0.438 55.888 56.287 0.066 0.000 0.809 66 K CB 1.909 34.449 32.500 0.067 0.000 1.121 66 K HN 0.666 nan 8.250 nan 0.000 0.425 67 S N 1.743 117.460 115.700 0.028 0.000 2.572 67 S HA 0.634 5.069 4.470 -0.058 0.000 0.274 67 S C -0.023 174.579 174.600 0.004 0.000 1.150 67 S CA 0.375 58.582 58.200 0.012 0.000 0.944 67 S CB 1.205 64.412 63.200 0.010 0.000 1.071 67 S HN 0.963 nan 8.310 nan 0.000 0.479 68 G N 3.127 111.924 108.800 -0.004 0.000 2.596 68 G HA2 -0.266 3.659 3.960 -0.058 0.000 0.295 68 G HA3 -0.266 3.659 3.960 -0.058 0.000 0.295 68 G C 0.225 175.113 174.900 -0.020 0.000 1.240 68 G CA 0.460 45.553 45.100 -0.012 0.000 0.985 68 G HN 1.780 nan 8.290 nan 0.000 0.555 69 T N -1.460 113.077 114.554 -0.027 0.000 3.465 69 T HA 0.642 4.958 4.350 -0.058 0.000 0.323 69 T C -0.027 174.643 174.700 -0.051 0.000 1.774 69 T CA 0.877 62.948 62.100 -0.048 0.000 1.348 69 T CB -0.406 68.430 68.868 -0.054 0.000 1.147 69 T HN 2.288 nan 8.240 nan 0.000 0.778 70 S N -0.355 115.326 115.700 -0.032 0.000 2.674 70 S HA 0.577 5.013 4.470 -0.058 0.000 0.321 70 S C -0.829 173.798 174.600 0.045 0.000 0.934 70 S CA -0.934 57.261 58.200 -0.009 0.000 0.827 70 S CB 0.136 63.339 63.200 0.005 0.000 1.041 70 S HN 1.017 nan 8.310 nan 0.000 0.470 71 A N 2.317 125.193 122.820 0.094 0.000 2.294 71 A HA 1.008 5.293 4.320 -0.058 0.000 0.330 71 A C 0.310 178.102 177.584 0.347 0.000 1.133 71 A CA -0.231 51.928 52.037 0.203 0.000 0.836 71 A CB 1.295 20.441 19.000 0.244 0.000 1.190 71 A HN 2.225 nan 8.150 nan 0.000 0.492 72 S N -0.139 115.752 115.700 0.319 0.000 2.588 72 S HA 0.635 5.071 4.470 -0.058 0.000 0.275 72 S C -1.285 173.213 174.600 -0.170 0.000 1.130 72 S CA -0.627 57.699 58.200 0.209 0.000 0.855 72 S CB 1.292 64.528 63.200 0.061 0.000 1.116 72 S HN 1.348 nan 8.310 nan 0.000 0.472 73 L N 2.099 122.929 121.223 -0.654 0.000 2.283 73 L HA 0.770 5.076 4.340 -0.058 0.000 0.281 73 L C -0.038 176.549 176.870 -0.472 0.000 1.033 73 L CA -0.471 53.801 54.840 -0.946 0.000 0.848 73 L CB 0.375 41.428 42.059 -1.675 0.000 1.226 73 L HN 0.983 nan 8.230 nan 0.000 0.429 74 A N 6.792 129.428 122.820 -0.306 0.000 2.310 74 A HA 0.512 4.797 4.320 -0.058 0.000 0.300 74 A C -0.311 177.144 177.584 -0.216 0.000 1.269 74 A CA -0.352 51.556 52.037 -0.215 0.000 0.909 74 A CB -0.130 18.781 19.000 -0.149 0.000 1.144 74 A HN 0.803 nan 8.150 nan 0.000 0.540 75 I N 3.002 123.419 120.570 -0.256 0.000 2.411 75 I HA 0.543 4.679 4.170 -0.058 0.000 0.284 75 I C -0.133 175.787 176.117 -0.329 0.000 1.012 75 I CA -0.144 60.940 61.300 -0.360 0.000 1.119 75 I CB 1.377 39.166 38.000 -0.350 0.000 1.261 75 I HN 0.577 nan 8.210 nan 0.000 0.448 76 S N 4.503 119.993 115.700 -0.351 0.000 2.758 76 S HA 0.716 5.152 4.470 -0.058 0.000 0.292 76 S C 1.131 175.576 174.600 -0.257 0.000 1.131 76 S CA 0.391 58.444 58.200 -0.246 0.000 0.997 76 S CB 1.318 64.409 63.200 -0.182 0.000 1.111 76 S HN 1.416 nan 8.310 nan 0.000 0.552 77 G N 0.471 109.172 108.800 -0.166 0.000 2.200 77 G HA2 -0.245 3.681 3.960 -0.058 0.000 0.268 77 G HA3 -0.245 3.681 3.960 -0.058 0.000 0.268 77 G C 0.355 175.185 174.900 -0.116 0.000 0.986 77 G CA 0.477 45.502 45.100 -0.126 0.000 0.677 77 G HN 1.003 nan 8.290 nan 0.000 0.532 78 L N -1.029 120.109 121.223 -0.142 0.000 4.111 78 L HA -0.150 4.155 4.340 -0.058 0.000 0.508 78 L C 1.063 177.906 176.870 -0.044 0.000 1.131 78 L CA 1.081 55.860 54.840 -0.101 0.000 0.614 78 L CB 0.146 42.157 42.059 -0.080 0.000 0.820 78 L HN 0.521 nan 8.230 nan 0.000 0.967 79 R N 0.661 121.156 120.500 -0.009 0.000 2.930 79 R HA 0.301 4.606 4.340 -0.058 0.000 0.257 79 R C 0.927 177.261 176.300 0.057 0.000 1.107 79 R CA 0.076 56.192 56.100 0.026 0.000 0.999 79 R CB 1.520 31.844 30.300 0.039 0.000 1.209 79 R HN 0.596 nan 8.270 nan 0.000 0.486 80 S N -0.368 115.367 115.700 0.058 0.000 2.428 80 S HA -0.106 4.330 4.470 -0.058 0.000 0.230 80 S C 0.977 175.631 174.600 0.091 0.000 1.014 80 S CA 0.900 59.143 58.200 0.072 0.000 0.957 80 S CB -0.178 63.056 63.200 0.057 0.000 0.784 80 S HN 0.605 nan 8.310 nan 0.000 0.499 81 E N 1.379 121.634 120.200 0.092 0.000 2.333 81 E HA -0.105 4.211 4.350 -0.058 0.000 0.198 81 E C 0.702 177.391 176.600 0.149 0.000 1.007 81 E CA 0.999 57.461 56.400 0.104 0.000 0.845 81 E CB -0.138 29.621 29.700 0.098 0.000 0.766 81 E HN 0.541 nan 8.360 nan 0.000 0.507 82 D N 0.738 121.250 120.400 0.185 0.000 2.340 82 D HA -0.033 4.573 4.640 -0.058 0.000 0.220 82 D C 0.025 176.514 176.300 0.315 0.000 1.039 82 D CA 0.242 54.424 54.000 0.303 0.000 0.866 82 D CB 0.016 40.991 40.800 0.292 0.000 0.913 82 D HN 0.163 nan 8.370 nan 0.000 0.523 83 E N 0.836 121.158 120.200 0.203 0.000 2.238 83 E HA 0.326 4.642 4.350 -0.058 0.000 0.264 83 E C -0.493 176.215 176.600 0.180 0.000 1.136 83 E CA -0.237 56.273 56.400 0.183 0.000 0.929 83 E CB 0.304 30.079 29.700 0.125 0.000 1.010 83 E HN 0.126 nan 8.360 nan 0.000 0.440 84 A N 4.408 127.382 122.820 0.257 0.000 2.438 84 A HA 0.296 4.582 4.320 -0.058 0.000 0.301 84 A C -1.680 176.028 177.584 0.207 0.000 1.101 84 A CA -0.958 51.168 52.037 0.148 0.000 0.621 84 A CB 1.065 20.042 19.000 -0.038 0.000 1.350 84 A HN 0.518 nan 8.150 nan 0.000 0.496 85 D N 0.798 121.224 120.400 0.043 0.000 2.232 85 D HA 0.540 5.146 4.640 -0.058 0.000 0.242 85 D C -1.498 174.750 176.300 -0.086 0.000 1.093 85 D CA 0.727 54.741 54.000 0.024 0.000 0.845 85 D CB 0.733 41.520 40.800 -0.023 0.000 1.124 85 D HN 0.325 nan 8.370 nan 0.000 0.467 86 Y N 1.581 121.866 120.300 -0.024 0.000 2.331 86 Y HA 0.301 4.816 4.550 -0.058 0.000 0.338 86 Y C -0.366 175.606 175.900 0.121 0.000 0.976 86 Y CA -0.787 57.418 58.100 0.174 0.000 1.137 86 Y CB 0.744 39.363 38.460 0.265 0.000 1.172 86 Y HN 0.241 nan 8.280 nan 0.000 0.478 87 Y N 2.251 122.839 120.300 0.480 0.000 2.335 87 Y HA 0.477 4.992 4.550 -0.057 0.000 0.338 87 Y C 0.330 176.452 175.900 0.369 0.000 0.977 87 Y CA -1.225 57.114 58.100 0.399 0.000 1.114 87 Y CB 1.175 39.809 38.460 0.289 0.000 1.182 87 Y HN 0.734 nan 8.280 nan 0.000 0.463 88 c N 1.263 119.964 118.600 0.167 0.000 2.398 88 c HA 0.982 5.517 4.570 -0.058 0.000 0.364 88 c C 0.206 174.443 174.090 0.244 0.000 1.219 88 c CA -0.624 55.514 56.329 -0.317 0.000 2.312 88 c CB 0.008 41.914 42.510 -1.008 0.000 2.428 88 c HN 0.970 nan 8.230 nan 0.000 0.564 89 A N 2.176 125.143 122.820 0.245 0.000 2.469 89 A HA 1.025 5.311 4.320 -0.058 0.000 0.299 89 A C -1.151 176.798 177.584 0.609 0.000 1.098 89 A CA -0.575 51.579 52.037 0.195 0.000 0.737 89 A CB 1.078 20.015 19.000 -0.104 0.000 1.312 89 A HN 1.894 nan 8.150 nan 0.000 0.414 90 W N -0.977 120.509 121.300 0.310 0.000 3.005 90 W HA 0.619 5.244 4.660 -0.058 0.000 0.343 90 W C -2.032 174.551 176.519 0.107 0.000 1.243 90 W CA -0.982 56.593 57.345 0.383 0.000 1.186 90 W CB 0.768 30.330 29.460 0.170 0.000 1.453 90 W HN 0.736 nan 8.180 nan 0.000 0.575 91 Y N 3.070 123.209 120.300 -0.268 0.000 2.417 91 Y HA 0.254 4.769 4.550 -0.058 0.000 0.336 91 Y C 0.305 176.039 175.900 -0.276 0.000 0.961 91 Y CA -0.558 57.023 58.100 -0.864 0.000 1.215 91 Y CB 0.639 38.228 38.460 -1.453 0.000 1.120 91 Y HN 0.466 nan 8.280 nan 0.000 0.499 92 D N 5.800 125.803 120.400 -0.662 0.000 2.367 92 D HA 0.037 4.643 4.640 -0.058 0.000 0.255 92 D C 1.261 177.207 176.300 -0.590 0.000 1.300 92 D CA 0.362 54.141 54.000 -0.369 0.000 0.959 92 D CB 0.707 41.347 40.800 -0.265 0.000 1.064 92 D HN 0.934 nan 8.370 nan 0.000 0.509 93 R N 3.405 123.732 120.500 -0.288 0.000 2.237 93 R HA -0.112 4.193 4.340 -0.058 0.000 0.219 93 R C 1.756 177.983 176.300 -0.122 0.000 1.080 93 R CA 1.462 57.474 56.100 -0.146 0.000 0.995 93 R CB -0.779 29.541 30.300 0.032 0.000 0.875 93 R HN 0.624 nan 8.270 nan 0.000 0.462 94 E N 0.131 120.255 120.200 -0.127 0.000 2.489 94 E HA 0.027 4.342 4.350 -0.058 0.000 0.193 94 E C -0.928 175.610 176.600 -0.103 0.000 1.057 94 E CA 0.180 56.531 56.400 -0.081 0.000 0.866 94 E CB -0.092 29.578 29.700 -0.050 0.000 0.916 94 E HN 0.686 nan 8.360 nan 0.000 0.500 95 E N -1.679 118.090 120.200 -0.718 0.000 8.471 95 E HA -0.193 4.123 4.350 -0.058 0.000 0.493 95 E C -1.375 174.822 176.600 -0.673 0.000 1.181 95 E CA 0.495 56.618 56.400 -0.461 0.000 2.199 95 E CB -0.958 28.605 29.700 -0.230 0.000 0.985 95 E HN 0.186 nan 8.360 nan 0.000 0.262 96 W N 1.116 122.279 121.300 -0.227 0.000 2.272 96 W HA 0.482 5.107 4.660 -0.058 0.000 0.318 96 W C 0.018 176.226 176.519 -0.518 0.000 1.255 96 W CA -0.194 56.961 57.345 -0.316 0.000 1.200 96 W CB 1.018 30.330 29.460 -0.247 0.000 1.170 96 W HN 0.263 nan 8.180 nan 0.000 0.549 97 V N 3.887 123.444 119.914 -0.595 0.000 2.876 97 V HA 0.499 4.584 4.120 -0.058 0.000 0.312 97 V C -0.833 174.585 176.094 -1.126 0.000 1.085 97 V CA -1.375 60.421 62.300 -0.841 0.000 0.945 97 V CB 1.777 32.967 31.823 -1.055 0.000 1.017 97 V HN 0.231 nan 8.190 nan 0.000 0.428 98 F N 1.029 120.672 119.950 -0.511 0.000 2.495 98 F HA 0.702 5.195 4.527 -0.057 0.000 0.327 98 F C 1.113 176.923 175.800 0.017 0.000 1.103 98 F CA -0.407 57.465 58.000 -0.214 0.000 0.949 98 F CB 1.815 40.743 39.000 -0.120 0.000 1.142 98 F HN 0.691 nan 8.300 nan 0.000 0.457 99 G N 0.942 110.051 108.800 0.515 0.000 2.720 99 G HA2 0.251 4.176 3.960 -0.058 0.000 0.237 99 G HA3 0.251 4.176 3.960 -0.058 0.000 0.237 99 G C 1.041 176.225 174.900 0.474 0.000 1.239 99 G CA -0.062 45.355 45.100 0.528 0.000 0.847 99 G HN 0.971 nan 8.290 nan 0.000 0.593 100 G N -0.682 108.327 108.800 0.348 0.000 2.534 100 G HA2 0.479 4.405 3.960 -0.058 0.000 0.217 100 G HA3 0.479 4.405 3.960 -0.058 0.000 0.217 100 G C 1.023 176.084 174.900 0.268 0.000 1.128 100 G CA 0.884 46.158 45.100 0.291 0.000 0.784 100 G HN 2.051 nan 8.290 nan 0.000 0.542 101 G N -2.056 106.830 108.800 0.144 0.000 2.662 101 G HA2 0.190 4.115 3.960 -0.058 0.000 0.686 101 G HA3 0.190 4.115 3.960 -0.058 0.000 0.686 101 G C -0.624 174.217 174.900 -0.097 0.000 1.271 101 G CA -0.336 44.578 45.100 -0.310 0.000 0.816 101 G HN 0.660 nan 8.290 nan 0.000 0.608 102 T N 1.109 115.599 114.554 -0.106 0.000 3.008 102 T HA 0.469 4.784 4.350 -0.058 0.000 0.328 102 T C 0.149 174.876 174.700 0.046 0.000 1.020 102 T CA -0.525 61.591 62.100 0.027 0.000 1.043 102 T CB 1.355 70.289 68.868 0.110 0.000 1.010 102 T HN 0.830 nan 8.240 nan 0.000 0.466 103 K N 3.390 123.806 120.400 0.026 0.000 2.451 103 K HA 0.399 4.685 4.320 -0.058 0.000 0.280 103 K C -0.763 175.880 176.600 0.072 0.000 1.020 103 K CA -0.247 56.072 56.287 0.054 0.000 1.008 103 K CB 0.215 32.735 32.500 0.034 0.000 0.917 103 K HN 0.541 nan 8.250 nan 0.000 0.478 104 L N 4.055 125.350 121.223 0.120 0.000 2.376 104 L HA 0.474 4.780 4.340 -0.058 0.000 0.275 104 L C -1.257 175.665 176.870 0.087 0.000 0.987 104 L CA -0.155 54.736 54.840 0.086 0.000 0.828 104 L CB 2.024 44.124 42.059 0.068 0.000 1.249 104 L HN 0.746 nan 8.230 nan 0.000 0.409 105 T N 3.948 118.528 114.554 0.042 0.000 2.758 105 T HA 0.423 4.738 4.350 -0.058 0.000 0.285 105 T C -0.335 174.404 174.700 0.064 0.000 0.981 105 T CA -0.424 61.701 62.100 0.042 0.000 0.965 105 T CB 1.599 70.457 68.868 -0.018 0.000 0.927 105 T HN 0.278 nan 8.240 nan 0.000 0.448 106 V N 5.418 125.390 119.914 0.096 0.000 2.348 106 V HA 0.264 4.349 4.120 -0.058 0.000 0.270 106 V C 0.449 176.637 176.094 0.158 0.000 1.037 106 V CA -0.709 61.650 62.300 0.099 0.000 0.872 106 V CB 0.367 32.241 31.823 0.085 0.000 1.002 106 V HN 0.759 nan 8.190 nan 0.000 0.464 107 L N 5.530 126.847 121.223 0.157 0.000 2.467 107 L HA 0.228 4.533 4.340 -0.058 0.000 0.270 107 L C 0.971 177.891 176.870 0.083 0.000 1.205 107 L CA 0.422 55.395 54.840 0.222 0.000 0.828 107 L CB 0.451 42.615 42.059 0.176 0.000 1.101 107 L HN 0.815 nan 8.230 nan 0.000 0.479 108 Q N -0.105 119.662 119.800 -0.055 0.000 1.907 108 Q HA 0.301 4.606 4.340 -0.058 0.000 0.195 108 Q C -2.270 173.554 176.000 -0.293 0.000 0.742 108 Q CA -0.467 55.236 55.803 -0.167 0.000 0.877 108 Q CB 0.366 29.023 28.738 -0.134 0.000 1.216 108 Q HN 0.619 nan 8.270 nan 0.000 0.417 109 P HA 0.455 nan 4.420 nan 0.000 0.295 109 P C -1.778 175.417 177.300 -0.175 0.000 0.697 109 P CA -0.197 62.728 63.100 -0.292 0.000 0.470 109 P CB 1.093 32.601 31.700 -0.321 0.000 1.280 110 K N -1.202 119.151 120.400 -0.080 0.000 2.772 110 K HA 0.705 4.990 4.320 -0.058 0.000 0.292 110 K C -2.287 174.399 176.600 0.143 0.000 1.049 110 K CA -0.246 56.142 56.287 0.168 0.000 0.846 110 K CB 1.154 33.775 32.500 0.202 0.000 1.514 110 K HN 0.749 nan 8.250 nan 0.000 0.373 111 A N 0.481 123.435 122.820 0.224 0.000 2.571 111 A HA 0.639 4.925 4.320 -0.058 0.000 0.296 111 A C -1.710 175.912 177.584 0.063 0.000 1.005 111 A CA -0.269 51.848 52.037 0.132 0.000 0.682 111 A CB 0.537 19.600 19.000 0.106 0.000 1.292 111 A HN 0.944 nan 8.150 nan 0.000 0.420 112 A N 1.431 124.250 122.820 -0.001 0.000 2.242 112 A HA 0.981 5.266 4.320 -0.058 0.000 0.304 112 A C -2.690 174.818 177.584 -0.126 0.000 1.100 112 A CA -1.613 50.361 52.037 -0.105 0.000 0.860 112 A CB 0.355 19.336 19.000 -0.032 0.000 1.168 112 A HN 0.634 nan 8.150 nan 0.000 0.503 113 P HA 0.321 nan 4.420 nan 0.000 0.303 113 P C -0.913 176.336 177.300 -0.084 0.000 1.350 113 P CA -0.374 62.640 63.100 -0.144 0.000 0.880 113 P CB 1.751 33.211 31.700 -0.400 0.000 1.018 114 S N 2.318 118.007 115.700 -0.018 0.000 2.410 114 S HA 0.410 4.845 4.470 -0.058 0.000 0.304 114 S C -0.297 174.280 174.600 -0.038 0.000 1.095 114 S CA -0.451 57.735 58.200 -0.024 0.000 1.089 114 S CB -0.307 62.896 63.200 0.005 0.000 0.968 114 S HN 0.173 nan 8.310 nan 0.000 0.480 115 V N 5.266 125.133 119.914 -0.078 0.000 2.459 115 V HA 0.577 4.662 4.120 -0.058 0.000 0.295 115 V C -0.043 175.977 176.094 -0.123 0.000 1.029 115 V CA -0.650 61.587 62.300 -0.105 0.000 0.874 115 V CB 1.924 33.660 31.823 -0.146 0.000 0.985 115 V HN 0.855 nan 8.190 nan 0.000 0.438 116 T N 5.761 120.229 114.554 -0.143 0.000 2.879 116 T HA 0.517 4.833 4.350 -0.058 0.000 0.290 116 T C -0.955 173.560 174.700 -0.309 0.000 0.993 116 T CA -0.355 61.587 62.100 -0.264 0.000 0.975 116 T CB 1.579 70.242 68.868 -0.341 0.000 0.981 116 T HN 0.353 nan 8.240 nan 0.000 0.439 117 L N 4.186 125.221 121.223 -0.314 0.000 2.265 117 L HA 0.628 4.934 4.340 -0.058 0.000 0.289 117 L C -1.496 175.227 176.870 -0.244 0.000 1.033 117 L CA -0.865 53.874 54.840 -0.169 0.000 0.814 117 L CB -0.158 41.872 42.059 -0.048 0.000 1.203 117 L HN 0.517 nan 8.230 nan 0.000 0.423 118 F N 7.144 127.147 119.950 0.087 0.000 2.415 118 F HA 0.595 5.094 4.527 -0.045 0.000 0.348 118 F C -1.789 174.042 175.800 0.051 0.000 1.119 118 F CA -1.889 56.149 58.000 0.064 0.000 1.069 118 F CB 0.918 39.945 39.000 0.044 0.000 1.124 118 F HN 0.434 nan 8.300 nan 0.000 0.472 119 P HA 0.312 nan 4.420 nan 0.000 0.281 119 P C -2.794 174.411 177.300 -0.159 0.000 1.281 119 P CA -2.215 60.898 63.100 0.022 0.000 0.811 119 P CB 0.284 32.082 31.700 0.163 0.000 1.154 120 P HA 0.036 nan 4.420 nan 0.000 0.267 120 P C 0.299 177.432 177.300 -0.278 0.000 1.209 120 P CA 0.221 63.065 63.100 -0.427 0.000 0.763 120 P CB -0.143 31.159 31.700 -0.662 0.000 0.816 121 S N 1.819 117.429 115.700 -0.152 0.000 2.559 121 S HA -0.013 4.423 4.470 -0.058 0.000 0.282 121 S C 1.282 175.833 174.600 -0.082 0.000 1.336 121 S CA 0.009 58.158 58.200 -0.084 0.000 1.037 121 S CB -0.055 63.101 63.200 -0.072 0.000 0.853 121 S HN 0.376 nan 8.310 nan 0.000 0.523 122 S N 0.933 116.616 115.700 -0.029 0.000 2.402 122 S HA -0.187 4.249 4.470 -0.058 0.000 0.233 122 S C 1.696 176.284 174.600 -0.021 0.000 1.030 122 S CA 1.501 59.699 58.200 -0.005 0.000 1.003 122 S CB -0.535 62.678 63.200 0.021 0.000 0.813 122 S HN 0.919 nan 8.310 nan 0.000 0.477 123 E N 0.962 121.143 120.200 -0.033 0.000 2.216 123 E HA -0.115 4.201 4.350 -0.058 0.000 0.192 123 E C 2.034 178.607 176.600 -0.046 0.000 0.988 123 E CA 0.656 57.037 56.400 -0.033 0.000 0.834 123 E CB -0.009 29.671 29.700 -0.034 0.000 0.772 123 E HN 0.650 nan 8.360 nan 0.000 0.479 124 E N 0.275 120.434 120.200 -0.069 0.000 2.230 124 E HA -0.094 4.221 4.350 -0.058 0.000 0.192 124 E C 2.012 178.566 176.600 -0.078 0.000 0.987 124 E CA 0.200 56.550 56.400 -0.084 0.000 0.841 124 E CB 0.103 29.733 29.700 -0.117 0.000 0.783 124 E HN 0.332 nan 8.360 nan 0.000 0.481 125 L N 0.807 121.987 121.223 -0.071 0.000 2.201 125 L HA -0.135 4.170 4.340 -0.058 0.000 0.212 125 L C 2.409 179.268 176.870 -0.018 0.000 1.105 125 L CA 0.556 55.371 54.840 -0.043 0.000 0.775 125 L CB -0.193 41.859 42.059 -0.011 0.000 0.913 125 L HN 0.149 nan 8.230 nan 0.000 0.440 126 Q N -0.232 119.556 119.800 -0.020 0.000 2.297 126 Q HA -0.040 4.265 4.340 -0.058 0.000 0.204 126 Q C 2.210 178.199 176.000 -0.017 0.000 0.962 126 Q CA 1.280 57.076 55.803 -0.011 0.000 0.879 126 Q CB -0.060 28.671 28.738 -0.012 0.000 0.947 126 Q HN 0.491 nan 8.270 nan 0.000 0.462 127 A N 0.441 123.244 122.820 -0.029 0.000 2.178 127 A HA -0.016 4.269 4.320 -0.058 0.000 0.211 127 A C 0.838 178.405 177.584 -0.029 0.000 1.157 127 A CA 0.687 52.704 52.037 -0.033 0.000 0.780 127 A CB -0.315 18.657 19.000 -0.046 0.000 0.828 127 A HN 0.615 nan 8.150 nan 0.000 0.476 128 N N -1.730 116.956 118.700 -0.025 0.000 2.926 128 N HA -0.125 4.581 4.740 -0.058 0.000 0.249 128 N C -0.908 174.586 175.510 -0.028 0.000 1.100 128 N CA 0.547 53.587 53.050 -0.016 0.000 0.777 128 N CB -0.565 37.916 38.487 -0.011 0.000 1.112 128 N HN 0.387 nan 8.380 nan 0.000 0.552 129 K N 0.109 120.480 120.400 -0.048 0.000 2.433 129 K HA 0.859 5.145 4.320 -0.058 0.000 0.252 129 K C -0.964 175.571 176.600 -0.109 0.000 1.015 129 K CA -0.363 55.881 56.287 -0.071 0.000 0.860 129 K CB 2.109 34.561 32.500 -0.081 0.000 1.359 129 K HN 0.153 nan 8.250 nan 0.000 0.452 130 A N 0.793 123.527 122.820 -0.144 0.000 2.509 130 A HA 0.484 4.769 4.320 -0.058 0.000 0.282 130 A C -1.173 176.255 177.584 -0.260 0.000 1.054 130 A CA -0.560 51.328 52.037 -0.248 0.000 0.820 130 A CB 1.008 19.832 19.000 -0.293 0.000 1.333 130 A HN 0.455 nan 8.150 nan 0.000 0.409 131 T N 3.087 117.490 114.554 -0.252 0.000 2.779 131 T HA 0.557 4.872 4.350 -0.058 0.000 0.280 131 T C -0.424 174.165 174.700 -0.184 0.000 0.987 131 T CA -0.204 61.782 62.100 -0.190 0.000 0.966 131 T CB 0.659 69.460 68.868 -0.111 0.000 0.933 131 T HN 0.405 nan 8.240 nan 0.000 0.442 132 L N 3.764 124.876 121.223 -0.185 0.000 2.292 132 L HA 0.541 4.847 4.340 -0.058 0.000 0.284 132 L C -0.279 176.658 176.870 0.112 0.000 1.065 132 L CA -0.398 54.405 54.840 -0.063 0.000 0.806 132 L CB 1.310 43.304 42.059 -0.108 0.000 1.175 132 L HN 0.382 nan 8.230 nan 0.000 0.431 133 V N 1.916 121.985 119.914 0.258 0.000 2.378 133 V HA 0.312 4.397 4.120 -0.058 0.000 0.288 133 V C -0.505 175.771 176.094 0.303 0.000 1.016 133 V CA -0.599 61.867 62.300 0.277 0.000 0.840 133 V CB 1.625 33.633 31.823 0.308 0.000 0.994 133 V HN 0.850 nan 8.190 nan 0.000 0.431 134 c N 7.405 126.146 118.600 0.235 0.000 2.264 134 c HA 0.620 5.156 4.570 -0.058 0.000 0.322 134 c C -0.077 174.017 174.090 0.006 0.000 1.210 134 c CA -0.516 55.872 56.329 0.098 0.000 1.539 134 c CB -0.839 41.673 42.510 0.003 0.000 2.167 134 c HN 0.850 nan 8.230 nan 0.000 0.463 135 L N 7.671 128.915 121.223 0.035 0.000 2.262 135 L HA 0.538 4.844 4.340 -0.058 0.000 0.288 135 L C -0.267 176.619 176.870 0.027 0.000 1.035 135 L CA -0.149 54.724 54.840 0.054 0.000 0.820 135 L CB 0.799 42.954 42.059 0.160 0.000 1.204 135 L HN 0.543 nan 8.230 nan 0.000 0.424 136 I N 3.004 123.600 120.570 0.042 0.000 2.354 136 I HA 0.465 4.600 4.170 -0.058 0.000 0.292 136 I C 0.145 176.394 176.117 0.221 0.000 0.989 136 I CA -0.054 61.277 61.300 0.051 0.000 1.188 136 I CB 1.689 39.659 38.000 -0.051 0.000 1.342 136 I HN 0.620 nan 8.210 nan 0.000 0.457 137 S N 2.448 118.281 115.700 0.221 0.000 2.685 137 S HA 0.461 4.896 4.470 -0.058 0.000 0.282 137 S C -0.481 174.273 174.600 0.257 0.000 1.159 137 S CA -0.844 57.501 58.200 0.243 0.000 0.833 137 S CB 1.821 65.091 63.200 0.117 0.000 1.151 137 S HN 0.669 nan 8.310 nan 0.000 0.485 138 D N 0.222 120.697 120.400 0.126 0.000 2.701 138 D HA -0.141 4.464 4.640 -0.058 0.000 0.235 138 D C -0.554 175.808 176.300 0.104 0.000 1.155 138 D CA 1.425 55.465 54.000 0.067 0.000 0.649 138 D CB -1.523 39.309 40.800 0.053 0.000 1.050 138 D HN 0.585 nan 8.370 nan 0.000 0.425 139 F N -0.972 118.949 119.950 -0.048 0.000 2.495 139 F HA 0.684 5.190 4.527 -0.035 0.000 0.327 139 F C -0.920 174.913 175.800 0.055 0.000 1.103 139 F CA -1.435 56.488 58.000 -0.127 0.000 0.949 139 F CB 1.452 40.223 39.000 -0.381 0.000 1.142 139 F HN -0.117 nan 8.300 nan 0.000 0.457 140 Y N 4.805 125.156 120.300 0.086 0.000 2.421 140 Y HA 0.611 5.125 4.550 -0.060 0.000 0.339 140 Y C -2.902 173.217 175.900 0.364 0.000 0.996 140 Y CA -2.752 55.442 58.100 0.156 0.000 1.046 140 Y CB 2.626 41.114 38.460 0.046 0.000 1.226 140 Y HN 0.526 nan 8.280 nan 0.000 0.445 141 P HA 0.199 nan 4.420 nan 0.000 0.276 141 P C -0.074 177.195 177.300 -0.052 0.000 1.244 141 P CA -0.248 62.421 63.100 -0.717 0.000 0.801 141 P CB 1.039 32.375 31.700 -0.607 0.000 1.006 142 G N 0.734 109.400 108.800 -0.224 0.000 2.924 142 G HA2 0.393 4.318 3.960 -0.058 0.000 0.273 142 G HA3 0.393 4.318 3.960 -0.058 0.000 0.273 142 G C -0.050 174.973 174.900 0.204 0.000 0.734 142 G CA -0.019 45.056 45.100 -0.042 0.000 2.065 142 G HN 0.693 nan 8.290 nan 0.000 0.580 143 A N 1.268 124.334 122.820 0.409 0.000 2.497 143 A HA 0.655 4.940 4.320 -0.058 0.000 0.280 143 A C -0.890 176.782 177.584 0.147 0.000 1.065 143 A CA -0.377 51.784 52.037 0.207 0.000 0.781 143 A CB 1.484 20.504 19.000 0.033 0.000 1.289 143 A HN 0.578 nan 8.150 nan 0.000 0.415 144 V N 0.923 120.891 119.914 0.089 0.000 3.040 144 V HA 0.756 4.841 4.120 -0.058 0.000 0.312 144 V C 0.056 176.127 176.094 -0.038 0.000 1.115 144 V CA -0.615 61.647 62.300 -0.063 0.000 0.998 144 V CB 2.419 34.071 31.823 -0.286 0.000 1.042 144 V HN 0.829 nan 8.190 nan 0.000 0.433 145 T N 2.068 116.583 114.554 -0.065 0.000 2.807 145 T HA 0.612 4.928 4.350 -0.058 0.000 0.279 145 T C -0.796 173.860 174.700 -0.074 0.000 0.993 145 T CA -0.308 61.766 62.100 -0.043 0.000 0.970 145 T CB 1.540 70.387 68.868 -0.035 0.000 0.950 145 T HN 0.381 nan 8.240 nan 0.000 0.441 146 V N 3.093 122.979 119.914 -0.046 0.000 2.376 146 V HA 0.740 4.826 4.120 -0.058 0.000 0.287 146 V C -0.109 175.955 176.094 -0.051 0.000 1.015 146 V CA -0.753 61.489 62.300 -0.096 0.000 0.834 146 V CB 1.257 33.042 31.823 -0.065 0.000 1.001 146 V HN 1.055 nan 8.190 nan 0.000 0.428 147 A N 5.107 127.845 122.820 -0.136 0.000 2.318 147 A HA 0.829 5.114 4.320 -0.058 0.000 0.324 147 A C -1.387 176.106 177.584 -0.151 0.000 1.170 147 A CA -0.490 51.516 52.037 -0.051 0.000 0.810 147 A CB 0.770 19.751 19.000 -0.032 0.000 1.198 147 A HN 0.787 nan 8.150 nan 0.000 0.484 148 W N 1.577 122.889 121.300 0.019 0.000 2.551 148 W HA 0.600 5.249 4.660 -0.018 0.000 0.330 148 W C 0.143 176.679 176.519 0.029 0.000 1.063 148 W CA -0.239 57.129 57.345 0.039 0.000 1.222 148 W CB 1.849 31.346 29.460 0.062 0.000 1.349 148 W HN 0.498 nan 8.180 nan 0.000 0.536 149 K N 2.152 122.731 120.400 0.298 0.000 2.397 149 K HA 0.703 4.989 4.320 -0.058 0.000 0.253 149 K C -0.915 175.716 176.600 0.050 0.000 0.932 149 K CA -1.017 55.343 56.287 0.122 0.000 0.795 149 K CB 2.086 34.601 32.500 0.025 0.000 1.159 149 K HN 0.461 nan 8.250 nan 0.000 0.424 150 A N 3.520 126.237 122.820 -0.171 0.000 2.253 150 A HA 0.385 4.671 4.320 -0.058 0.000 0.316 150 A C -0.087 177.132 177.584 -0.608 0.000 1.327 150 A CA -0.139 51.462 52.037 -0.726 0.000 0.917 150 A CB 0.060 18.600 19.000 -0.766 0.000 1.162 150 A HN 0.920 nan 8.150 nan 0.000 0.535 151 D N 1.431 121.457 120.400 -0.624 0.000 4.344 151 D HA -0.235 4.371 4.640 -0.058 0.000 0.144 151 D C 1.361 177.573 176.300 -0.147 0.000 0.730 151 D CA 2.198 56.044 54.000 -0.256 0.000 1.156 151 D CB -1.098 39.658 40.800 -0.073 0.000 0.570 151 D HN 0.567 nan 8.370 nan 0.000 0.533 152 S N -1.123 114.523 115.700 -0.091 0.000 2.527 152 S HA 0.183 4.618 4.470 -0.058 0.000 0.227 152 S C 0.342 174.916 174.600 -0.043 0.000 1.059 152 S CA 0.502 58.671 58.200 -0.052 0.000 0.919 152 S CB 0.280 63.463 63.200 -0.028 0.000 0.805 152 S HN 0.309 nan 8.310 nan 0.000 0.500 153 S N 3.786 119.458 115.700 -0.047 0.000 2.448 153 S HA 0.387 4.823 4.470 -0.058 0.000 0.279 153 S C -2.633 171.954 174.600 -0.021 0.000 1.195 153 S CA -0.968 57.220 58.200 -0.021 0.000 1.051 153 S CB 0.998 64.199 63.200 0.002 0.000 0.948 153 S HN 0.271 nan 8.310 nan 0.000 0.493 154 P HA 0.054 nan 4.420 nan 0.000 0.264 154 P C -0.657 176.679 177.300 0.060 0.000 1.183 154 P CA 0.057 63.183 63.100 0.042 0.000 0.763 154 P CB 0.478 32.201 31.700 0.038 0.000 0.807 155 V N 2.350 122.328 119.914 0.107 0.000 2.823 155 V HA 0.691 4.777 4.120 -0.058 0.000 0.312 155 V C 0.596 176.772 176.094 0.136 0.000 1.072 155 V CA 0.168 62.534 62.300 0.111 0.000 0.937 155 V CB 1.754 33.646 31.823 0.115 0.000 1.013 155 V HN 0.501 nan 8.190 nan 0.000 0.430 156 K N 3.537 123.992 120.400 0.092 0.000 2.474 156 K HA 0.782 5.068 4.320 -0.058 0.000 0.202 156 K C 0.724 177.353 176.600 0.048 0.000 1.248 156 K CA 0.738 57.076 56.287 0.084 0.000 0.946 156 K CB 0.192 32.733 32.500 0.069 0.000 1.102 156 K HN 1.611 nan 8.250 nan 0.000 0.541 157 A N 0.334 123.174 122.820 0.033 0.000 2.409 157 A HA 0.539 4.825 4.320 -0.058 0.000 0.262 157 A C 1.580 179.145 177.584 -0.032 0.000 1.113 157 A CA 0.483 52.526 52.037 0.010 0.000 0.790 157 A CB -0.457 18.557 19.000 0.023 0.000 1.046 157 A HN 1.729 nan 8.150 nan 0.000 0.496 158 G N 1.132 109.904 108.800 -0.047 0.000 2.175 158 G HA2 -0.163 3.762 3.960 -0.058 0.000 0.244 158 G HA3 -0.163 3.762 3.960 -0.058 0.000 0.244 158 G C 0.160 174.975 174.900 -0.142 0.000 0.982 158 G CA 0.066 45.113 45.100 -0.088 0.000 0.641 158 G HN 1.358 nan 8.290 nan 0.000 0.527 159 V N 1.220 121.059 119.914 -0.126 0.000 2.530 159 V HA 0.599 4.684 4.120 -0.058 0.000 0.282 159 V C 0.075 176.167 176.094 -0.003 0.000 1.048 159 V CA -0.161 62.055 62.300 -0.140 0.000 0.997 159 V CB 1.644 33.434 31.823 -0.055 0.000 0.987 159 V HN 0.284 nan 8.190 nan 0.000 0.477 160 E N 2.584 122.818 120.200 0.056 0.000 2.281 160 E HA 0.429 4.744 4.350 -0.058 0.000 0.266 160 E C -1.028 175.706 176.600 0.225 0.000 0.893 160 E CA -0.358 56.128 56.400 0.143 0.000 0.798 160 E CB 2.348 32.129 29.700 0.136 0.000 1.245 160 E HN 0.687 nan 8.360 nan 0.000 0.410 161 T N 1.527 116.187 114.554 0.177 0.000 2.841 161 T HA 0.426 4.741 4.350 -0.058 0.000 0.283 161 T C 0.182 174.964 174.700 0.138 0.000 1.000 161 T CA -0.735 61.459 62.100 0.157 0.000 0.977 161 T CB 1.461 70.420 68.868 0.151 0.000 0.979 161 T HN 0.440 nan 8.240 nan 0.000 0.446 162 T N -0.256 114.377 114.554 0.131 0.000 2.922 162 T HA 0.529 4.844 4.350 -0.058 0.000 0.285 162 T C 0.597 175.363 174.700 0.110 0.000 1.005 162 T CA -0.867 61.306 62.100 0.122 0.000 1.061 162 T CB 0.720 69.666 68.868 0.130 0.000 1.007 162 T HN 0.672 nan 8.240 nan 0.000 0.502 163 T N 0.788 115.400 114.554 0.097 0.000 2.851 163 T HA 0.404 4.719 4.350 -0.058 0.000 0.298 163 T C -2.512 172.247 174.700 0.099 0.000 0.977 163 T CA -1.417 60.740 62.100 0.095 0.000 1.126 163 T CB -0.308 68.606 68.868 0.076 0.000 0.916 163 T HN 0.508 nan 8.240 nan 0.000 0.529 164 P HA 0.194 nan 4.420 nan 0.000 0.265 164 P C -0.036 177.286 177.300 0.036 0.000 1.193 164 P CA -0.261 62.903 63.100 0.106 0.000 0.765 164 P CB 0.555 32.342 31.700 0.144 0.000 0.823 165 S N 1.825 117.533 115.700 0.014 0.000 2.721 165 S HA 0.673 5.109 4.470 -0.058 0.000 0.296 165 S C -0.143 174.431 174.600 -0.044 0.000 1.093 165 S CA -0.546 57.652 58.200 -0.003 0.000 0.959 165 S CB 1.085 64.295 63.200 0.017 0.000 1.301 165 S HN 0.241 nan 8.310 nan 0.000 0.550 169 N N 2.223 120.919 118.700 -0.008 0.000 2.197 169 N HA 0.246 4.952 4.740 -0.058 0.000 0.201 169 N C 0.714 176.216 175.510 -0.014 0.000 1.148 169 N CA 0.590 53.634 53.050 -0.010 0.000 0.883 169 N CB 0.186 38.668 38.487 -0.009 0.000 1.012 169 N HN 0.768 nan 8.380 nan 0.000 0.507 170 N N -0.152 118.543 118.700 -0.009 0.000 2.941 170 N HA -0.169 4.536 4.740 -0.058 0.000 0.201 170 N C -1.021 174.503 175.510 0.022 0.000 0.944 170 N CA 0.714 53.765 53.050 0.002 0.000 1.027 170 N CB -0.651 37.824 38.487 -0.020 0.000 0.992 170 N HN 0.108 nan 8.380 nan 0.000 0.585 171 K N 0.858 121.254 120.400 -0.007 0.000 2.276 171 K HA 0.319 4.604 4.320 -0.058 0.000 0.283 171 K C 0.396 176.914 176.600 -0.137 0.000 1.044 171 K CA 0.509 56.777 56.287 -0.032 0.000 0.944 171 K CB 0.315 32.800 32.500 -0.025 0.000 1.012 171 K HN 0.270 nan 8.250 nan 0.000 0.472 172 Y N 0.436 120.540 120.300 -0.328 0.000 2.330 172 Y HA 0.531 5.046 4.550 -0.058 0.000 0.341 172 Y C 0.441 175.983 175.900 -0.596 0.000 1.278 172 Y CA -0.885 56.882 58.100 -0.555 0.000 1.453 172 Y CB 0.540 38.459 38.460 -0.901 0.000 1.342 172 Y HN 0.788 nan 8.280 nan 0.000 0.590 173 A N 0.688 123.319 122.820 -0.315 0.000 2.513 173 A HA 0.832 5.118 4.320 -0.058 0.000 0.296 173 A C -0.458 177.229 177.584 0.171 0.000 1.052 173 A CA -0.104 51.969 52.037 0.061 0.000 0.714 173 A CB 0.546 19.579 19.000 0.056 0.000 1.279 173 A HN 2.669 nan 8.150 nan 0.000 0.397 174 A N 1.060 124.077 122.820 0.329 0.000 2.435 174 A HA 1.008 5.293 4.320 -0.058 0.000 0.296 174 A C -0.047 177.602 177.584 0.109 0.000 1.147 174 A CA 0.000 52.160 52.037 0.204 0.000 0.775 174 A CB 1.461 20.604 19.000 0.239 0.000 1.340 174 A HN 2.269 nan 8.150 nan 0.000 0.427 175 S N -0.544 115.184 115.700 0.046 0.000 2.549 175 S HA 0.808 5.243 4.470 -0.058 0.000 0.280 175 S C -0.730 173.783 174.600 -0.145 0.000 1.109 175 S CA -0.474 57.671 58.200 -0.090 0.000 0.905 175 S CB 1.626 64.739 63.200 -0.145 0.000 1.081 175 S HN 1.474 nan 8.310 nan 0.000 0.477 176 S N 1.156 116.716 115.700 -0.233 0.000 2.677 176 S HA 0.644 5.080 4.470 -0.058 0.000 0.283 176 S C -1.971 172.601 174.600 -0.047 0.000 1.159 176 S CA -0.603 57.587 58.200 -0.016 0.000 1.001 176 S CB 0.395 63.796 63.200 0.335 0.000 1.032 176 S HN 0.620 nan 8.310 nan 0.000 0.487 177 Y N 3.218 123.600 120.300 0.136 0.000 2.377 177 Y HA 0.683 5.202 4.550 -0.050 0.000 0.339 177 Y C -0.196 175.441 175.900 -0.438 0.000 1.011 177 Y CA -1.080 56.968 58.100 -0.087 0.000 1.093 177 Y CB 1.159 39.577 38.460 -0.070 0.000 1.201 177 Y HN 0.493 nan 8.280 nan 0.000 0.455 178 L N 2.238 123.092 121.223 -0.614 0.000 2.307 178 L HA 0.583 4.889 4.340 -0.058 0.000 0.284 178 L C -0.437 176.209 176.870 -0.374 0.000 1.023 178 L CA -0.101 54.282 54.840 -0.762 0.000 0.810 178 L CB 1.586 42.888 42.059 -1.262 0.000 1.231 178 L HN 0.582 nan 8.230 nan 0.000 0.423 179 S N 5.682 121.224 115.700 -0.263 0.000 2.474 179 S HA 0.805 5.241 4.470 -0.058 0.000 0.321 179 S C -0.608 173.911 174.600 -0.135 0.000 1.080 179 S CA -0.543 57.552 58.200 -0.175 0.000 1.106 179 S CB 0.427 63.551 63.200 -0.127 0.000 0.984 179 S HN 0.523 nan 8.310 nan 0.000 0.464 180 L N 1.202 122.347 121.223 -0.129 0.000 2.277 180 L HA 0.764 5.070 4.340 -0.058 0.000 0.254 180 L C 0.073 176.922 176.870 -0.035 0.000 1.044 180 L CA -1.358 53.449 54.840 -0.054 0.000 0.842 180 L CB 1.203 43.249 42.059 -0.022 0.000 1.422 180 L HN 0.425 nan 8.230 nan 0.000 0.422 181 T N -3.471 111.098 114.554 0.025 0.000 2.899 181 T HA 0.347 4.662 4.350 -0.058 0.000 0.284 181 T C -2.175 172.572 174.700 0.078 0.000 1.004 181 T CA -1.720 60.401 62.100 0.035 0.000 1.043 181 T CB 1.343 70.239 68.868 0.047 0.000 1.013 181 T HN 0.394 nan 8.240 nan 0.000 0.518 182 P HA -0.042 nan 4.420 nan 0.000 0.220 182 P C 0.963 178.373 177.300 0.184 0.000 1.148 182 P CA 0.883 64.060 63.100 0.128 0.000 0.803 182 P CB 0.070 31.820 31.700 0.083 0.000 0.782 183 E N -0.553 119.724 120.200 0.129 0.000 2.112 183 E HA -0.125 4.190 4.350 -0.058 0.000 0.190 183 E C 2.130 178.820 176.600 0.150 0.000 0.979 183 E CA 0.791 57.259 56.400 0.114 0.000 0.814 183 E CB -0.824 28.920 29.700 0.073 0.000 0.762 183 E HN 0.307 nan 8.360 nan 0.000 0.460 184 Q N -0.770 119.135 119.800 0.175 0.000 2.181 184 Q HA -0.187 4.119 4.340 -0.058 0.000 0.205 184 Q C 1.538 177.772 176.000 0.391 0.000 0.980 184 Q CA 1.300 57.252 55.803 0.247 0.000 0.862 184 Q CB -0.173 28.684 28.738 0.198 0.000 0.905 184 Q HN 0.393 nan 8.270 nan 0.000 0.429 185 W N 0.725 122.088 121.300 0.104 0.000 2.453 185 W HA -0.081 4.541 4.660 -0.064 0.000 0.289 185 W C 2.192 178.841 176.519 0.217 0.000 1.215 185 W CA 2.163 59.551 57.345 0.071 0.000 1.297 185 W CB -0.023 29.400 29.460 -0.061 0.000 1.113 185 W HN -0.113 nan 8.180 nan 0.000 0.551 186 K N -0.305 120.190 120.400 0.158 0.000 2.404 186 K HA 0.154 4.439 4.320 -0.058 0.000 0.194 186 K C 1.517 178.110 176.600 -0.011 0.000 1.023 186 K CA 1.219 57.498 56.287 -0.014 0.000 1.094 186 K CB -1.000 31.533 32.500 0.055 0.000 0.841 186 K HN 0.254 nan 8.250 nan 0.000 0.523 187 S N -0.222 115.508 115.700 0.050 0.000 2.605 187 S HA 0.143 4.579 4.470 -0.058 0.000 0.217 187 S C 0.222 174.669 174.600 -0.255 0.000 0.958 187 S CA -0.541 57.620 58.200 -0.066 0.000 0.919 187 S CB -0.383 62.794 63.200 -0.039 0.000 0.780 187 S HN 0.570 nan 8.310 nan 0.000 0.507 188 H N -0.837 118.240 119.070 0.013 0.000 2.821 188 H HA 0.564 5.087 4.556 -0.055 0.000 0.373 188 H C 1.428 176.682 175.328 -0.124 0.000 1.165 188 H CA -0.117 55.888 56.048 -0.071 0.000 1.154 188 H CB 1.948 31.602 29.762 -0.179 0.000 1.765 188 H HN 0.150 nan 8.280 nan 0.000 0.549 189 R N 1.890 122.387 120.500 -0.005 0.000 2.062 189 R HA 0.001 4.306 4.340 -0.058 0.000 0.231 189 R C 1.257 177.518 176.300 -0.064 0.000 1.136 189 R CA 1.688 57.757 56.100 -0.052 0.000 0.948 189 R CB -0.285 29.991 30.300 -0.041 0.000 0.845 189 R HN 0.538 nan 8.270 nan 0.000 0.430 190 S N -3.246 112.404 115.700 -0.082 0.000 2.685 190 S HA 0.734 5.169 4.470 -0.058 0.000 0.282 190 S C -1.872 172.620 174.600 -0.180 0.000 1.159 190 S CA -0.696 57.482 58.200 -0.037 0.000 0.833 190 S CB 1.297 64.484 63.200 -0.021 0.000 1.151 190 S HN 0.444 nan 8.310 nan 0.000 0.485 191 Y N 0.434 120.785 120.300 0.084 0.000 2.470 191 Y HA 0.561 5.074 4.550 -0.062 0.000 0.341 191 Y C -0.370 175.623 175.900 0.154 0.000 1.021 191 Y CA -0.544 57.651 58.100 0.158 0.000 1.025 191 Y CB 2.635 41.276 38.460 0.302 0.000 1.266 191 Y HN 0.681 nan 8.280 nan 0.000 0.448 192 S N 1.604 117.455 115.700 0.253 0.000 2.532 192 S HA 0.490 4.925 4.470 -0.058 0.000 0.299 192 S C -1.221 173.344 174.600 -0.058 0.000 1.105 192 S CA -0.715 57.535 58.200 0.083 0.000 1.018 192 S CB 1.572 64.773 63.200 0.000 0.000 1.021 192 S HN 0.751 nan 8.310 nan 0.000 0.483 193 c N 3.564 121.979 118.600 -0.307 0.000 2.355 193 c HA 0.751 5.287 4.570 -0.058 0.000 0.332 193 c C -0.518 173.288 174.090 -0.474 0.000 1.255 193 c CA -0.118 55.735 56.329 -0.793 0.000 1.792 193 c CB 0.339 42.234 42.510 -1.025 0.000 2.300 193 c HN 0.959 nan 8.230 nan 0.000 0.515 194 Q N 5.158 124.666 119.800 -0.487 0.000 2.295 194 Q HA 0.564 4.870 4.340 -0.058 0.000 0.259 194 Q C -1.441 174.396 176.000 -0.272 0.000 0.966 194 Q CA -0.417 55.211 55.803 -0.292 0.000 0.763 194 Q CB 1.873 30.493 28.738 -0.197 0.000 1.283 194 Q HN 0.858 nan 8.270 nan 0.000 0.445 195 V N 1.905 121.678 119.914 -0.235 0.000 2.630 195 V HA 0.785 4.870 4.120 -0.058 0.000 0.305 195 V C -0.921 175.080 176.094 -0.154 0.000 1.046 195 V CA 0.076 62.250 62.300 -0.210 0.000 0.934 195 V CB 1.944 33.616 31.823 -0.252 0.000 1.003 195 V HN 0.779 nan 8.190 nan 0.000 0.451 196 T N 5.547 120.025 114.554 -0.127 0.000 2.809 196 T HA 0.454 4.769 4.350 -0.058 0.000 0.284 196 T C -1.037 173.633 174.700 -0.049 0.000 0.992 196 T CA -0.100 61.953 62.100 -0.077 0.000 0.957 196 T CB 0.134 68.962 68.868 -0.066 0.000 0.942 196 T HN 0.931 nan 8.240 nan 0.000 0.439 197 H N 3.418 122.409 119.070 -0.132 0.000 2.906 197 H HA 0.166 4.682 4.556 -0.067 0.000 0.324 197 H C -0.382 174.919 175.328 -0.046 0.000 0.973 197 H CA -0.361 55.622 56.048 -0.108 0.000 1.321 197 H CB 0.785 30.458 29.762 -0.149 0.000 1.535 197 H HN 0.670 nan 8.280 nan 0.000 0.518 198 E N 3.587 123.606 120.200 -0.302 0.000 2.297 198 E HA -0.213 4.103 4.350 -0.058 0.000 0.228 198 E C 0.983 177.545 176.600 -0.065 0.000 1.213 198 E CA 1.131 57.416 56.400 -0.191 0.000 0.712 198 E CB -1.715 27.875 29.700 -0.183 0.000 1.202 198 E HN 1.151 nan 8.360 nan 0.000 0.376 199 G N -0.820 107.946 108.800 -0.056 0.000 2.179 199 G HA2 -0.353 3.572 3.960 -0.058 0.000 0.260 199 G HA3 -0.353 3.572 3.960 -0.058 0.000 0.260 199 G C 0.262 175.152 174.900 -0.017 0.000 0.977 199 G CA 0.667 45.748 45.100 -0.032 0.000 0.641 199 G HN 0.652 nan 8.290 nan 0.000 0.533 200 S N -0.212 115.486 115.700 -0.003 0.000 2.462 200 S HA 0.701 5.137 4.470 -0.058 0.000 0.294 200 S C -0.147 174.449 174.600 -0.007 0.000 1.144 200 S CA 0.618 58.821 58.200 0.005 0.000 1.088 200 S CB 1.687 64.906 63.200 0.032 0.000 1.009 200 S HN 0.779 nan 8.310 nan 0.000 0.484 201 T N 3.451 117.990 114.554 -0.026 0.000 2.840 201 T HA 0.550 4.865 4.350 -0.058 0.000 0.287 201 T C -1.262 173.402 174.700 -0.061 0.000 0.991 201 T CA -0.518 61.551 62.100 -0.051 0.000 0.964 201 T CB 0.956 69.791 68.868 -0.054 0.000 0.954 201 T HN 0.624 nan 8.240 nan 0.000 0.438 202 V N 4.950 124.813 119.914 -0.084 0.000 2.444 202 V HA 0.716 4.801 4.120 -0.058 0.000 0.294 202 V C -0.633 175.390 176.094 -0.119 0.000 1.022 202 V CA -0.546 61.700 62.300 -0.091 0.000 0.850 202 V CB 1.429 33.197 31.823 -0.091 0.000 0.992 202 V HN 0.973 nan 8.190 nan 0.000 0.426 203 E N 4.720 124.857 120.200 -0.106 0.000 2.187 203 E HA 0.594 4.909 4.350 -0.058 0.000 0.268 203 E C -1.210 175.326 176.600 -0.106 0.000 0.896 203 E CA -0.929 55.397 56.400 -0.123 0.000 0.766 203 E CB 1.813 31.451 29.700 -0.103 0.000 1.142 203 E HN 0.715 nan 8.360 nan 0.000 0.408 204 K N 1.242 121.565 120.400 -0.129 0.000 2.208 204 K HA 0.548 4.834 4.320 -0.058 0.000 0.247 204 K C -1.039 175.525 176.600 -0.060 0.000 0.953 204 K CA -0.442 55.786 56.287 -0.098 0.000 0.837 204 K CB 2.261 34.686 32.500 -0.125 0.000 1.131 204 K HN 0.396 nan 8.250 nan 0.000 0.431 205 T N 0.247 114.792 114.554 -0.015 0.000 2.906 205 T HA 0.733 5.049 4.350 -0.058 0.000 0.295 205 T C -1.355 173.400 174.700 0.093 0.000 1.075 205 T CA -0.710 61.417 62.100 0.045 0.000 1.005 205 T CB 1.442 70.328 68.868 0.030 0.000 1.136 205 T HN 0.411 nan 8.240 nan 0.000 0.498 206 V N -1.350 118.667 119.914 0.171 0.000 3.120 206 V HA 1.039 5.125 4.120 -0.058 0.000 0.303 206 V C -1.508 174.727 176.094 0.234 0.000 1.238 206 V CA -1.211 61.228 62.300 0.233 0.000 1.008 206 V CB 1.509 33.541 31.823 0.348 0.000 1.064 206 V HN 1.228 nan 8.190 nan 0.000 0.434 207 A N 2.947 125.875 122.820 0.179 0.000 2.427 207 A HA 0.936 5.222 4.320 -0.058 0.000 0.298 207 A C -2.835 174.652 177.584 -0.161 0.000 1.036 207 A CA -1.707 50.335 52.037 0.009 0.000 0.701 207 A CB 1.935 20.933 19.000 -0.004 0.000 1.250 207 A HN 0.738 nan 8.150 nan 0.000 0.412 208 P HA 0.032 nan 4.420 nan 0.000 0.272 208 P C 0.181 177.286 177.300 -0.325 0.000 1.542 208 P CA 1.242 63.669 63.100 -1.122 0.000 0.846 208 P CB -0.521 30.468 31.700 -1.184 0.000 1.782 209 T N 0.000 114.496 114.554 -0.097 0.000 3.816 209 T HA 0.000 4.315 4.350 -0.058 0.000 0.228 209 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 209 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658