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 2ian_1_Q DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQLK FEcHFFNGTE RVRLLERCIY NQEESVRFDS DVGEYRAVTE DATA SEQUENCE LGRPDAEYWN SQKDLLEQRR AAVDTYcRHN YGVGESFTVQ RRVEPKVTVY DATA SEQUENCE PSKTQPLQHH NLLVcSVSGF YPGSIEVRWF RNGQEEKAGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.683 174.700 -0.029 0.000 1.109 3 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 3 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 4 R N 2.034 122.514 120.500 -0.033 0.000 2.598 4 R HA 0.674 5.180 4.340 0.276 0.000 0.279 4 R C -2.678 173.565 176.300 -0.095 0.000 0.984 4 R CA -1.791 54.282 56.100 -0.045 0.000 0.999 4 R CB -0.154 30.134 30.300 -0.020 0.000 1.114 4 R HN 0.498 nan 8.270 nan 0.000 0.493 5 P HA 0.099 nan 4.420 nan 0.000 0.267 5 P C -0.780 176.244 177.300 -0.461 0.000 1.201 5 P CA -0.154 62.784 63.100 -0.270 0.000 0.775 5 P CB 0.400 31.932 31.700 -0.280 0.000 0.854 6 R N 1.077 121.269 120.500 -0.513 0.000 2.787 6 R HA 0.667 5.173 4.340 0.276 0.000 0.271 6 R C -0.757 175.126 176.300 -0.695 0.000 0.993 6 R CA -0.449 55.363 56.100 -0.480 0.000 0.993 6 R CB 0.749 30.926 30.300 -0.205 0.000 1.155 6 R HN 0.396 nan 8.270 nan 0.000 0.486 7 F N 2.284 122.246 119.950 0.020 0.000 2.553 7 F HA 0.405 5.097 4.527 0.275 0.000 0.335 7 F C -0.826 175.006 175.800 0.052 0.000 1.148 7 F CA -1.000 57.019 58.000 0.032 0.000 0.963 7 F CB 1.504 40.583 39.000 0.132 0.000 1.217 7 F HN 0.109 nan 8.300 nan 0.000 0.441 8 L N 4.881 126.171 121.223 0.113 0.000 2.346 8 L HA 0.572 5.077 4.340 0.276 0.000 0.276 8 L C -1.613 175.415 176.870 0.264 0.000 1.006 8 L CA -0.689 54.231 54.840 0.132 0.000 0.817 8 L CB 1.734 43.801 42.059 0.012 0.000 1.272 8 L HN 0.728 nan 8.230 nan 0.000 0.421 9 W N 6.639 128.010 121.300 0.118 0.000 2.683 9 W HA 0.525 5.354 4.660 0.282 0.000 0.329 9 W C -1.702 174.883 176.519 0.109 0.000 1.037 9 W CA -0.531 56.911 57.345 0.161 0.000 1.232 9 W CB 1.961 31.540 29.460 0.198 0.000 1.390 9 W HN 0.620 nan 8.180 nan 0.000 0.465 10 Q N 4.279 123.715 119.800 -0.608 0.000 2.356 10 Q HA 0.519 5.025 4.340 0.276 0.000 0.270 10 Q C -1.491 174.090 176.000 -0.699 0.000 1.058 10 Q CA -1.016 54.495 55.803 -0.487 0.000 0.802 10 Q CB 3.390 31.971 28.738 -0.260 0.000 1.303 10 Q HN 0.442 nan 8.270 nan 0.000 0.444 11 L N 2.298 123.299 121.223 -0.370 0.000 2.372 11 L HA 0.502 5.008 4.340 0.276 0.000 0.274 11 L C -1.706 175.021 176.870 -0.239 0.000 0.988 11 L CA -0.144 54.508 54.840 -0.313 0.000 0.833 11 L CB 1.231 43.213 42.059 -0.129 0.000 1.236 11 L HN 0.439 nan 8.230 nan 0.000 0.410 12 K N 4.891 125.117 120.400 -0.290 0.000 2.259 12 K HA 0.567 5.053 4.320 0.276 0.000 0.252 12 K C -1.441 174.976 176.600 -0.304 0.000 0.936 12 K CA -0.323 55.867 56.287 -0.162 0.000 0.810 12 K CB 1.846 34.309 32.500 -0.061 0.000 1.143 12 K HN 0.294 nan 8.250 nan 0.000 0.427 13 F N 1.764 121.784 119.950 0.118 0.000 2.332 13 F HA 0.221 4.905 4.527 0.262 0.000 0.368 13 F C 0.124 176.042 175.800 0.197 0.000 1.110 13 F CA -0.565 57.544 58.000 0.182 0.000 1.087 13 F CB 1.232 40.384 39.000 0.253 0.000 1.235 13 F HN 0.368 nan 8.300 nan 0.000 0.470 14 E N 2.950 123.325 120.200 0.291 0.000 2.046 14 E HA 0.285 4.801 4.350 0.276 0.000 0.279 14 E C -1.013 175.727 176.600 0.233 0.000 0.989 14 E CA -0.472 56.056 56.400 0.213 0.000 0.798 14 E CB 0.848 30.717 29.700 0.282 0.000 1.086 14 E HN 0.505 nan 8.360 nan 0.000 0.399 15 c N 4.385 123.026 118.600 0.069 0.000 2.303 15 c HA 0.257 4.993 4.570 0.276 0.000 0.341 15 c C 0.272 174.102 174.090 -0.434 0.000 1.244 15 c CA -0.631 55.611 56.329 -0.144 0.000 1.765 15 c CB -0.763 41.645 42.510 -0.171 0.000 2.379 15 c HN 0.652 nan 8.230 nan 0.000 0.530 16 H N 1.795 120.560 119.070 -0.508 0.000 2.479 16 H HA 0.510 5.252 4.556 0.309 0.000 0.335 16 H C -1.046 173.800 175.328 -0.803 0.000 1.142 16 H CA -0.131 55.622 56.048 -0.490 0.000 1.234 16 H CB 1.520 31.138 29.762 -0.240 0.000 1.503 16 H HN 0.536 nan 8.280 nan 0.000 0.510 17 F N 2.138 121.901 119.950 -0.313 0.000 2.562 17 F HA 0.287 5.051 4.527 0.395 0.000 0.319 17 F C -0.932 174.640 175.800 -0.381 0.000 1.154 17 F CA -0.712 57.174 58.000 -0.190 0.000 0.931 17 F CB 1.210 40.216 39.000 0.010 0.000 1.198 17 F HN 0.334 nan 8.300 nan 0.000 0.444 18 F N 2.166 122.232 119.950 0.193 0.000 2.445 18 F HA 0.361 4.811 4.527 -0.129 0.000 0.348 18 F C 0.123 175.973 175.800 0.083 0.000 1.125 18 F CA -1.411 56.657 58.000 0.115 0.000 0.983 18 F CB 1.526 40.565 39.000 0.064 0.000 1.198 18 F HN 0.572 nan 8.300 nan 0.000 0.436 19 N N 2.956 121.778 118.700 0.203 0.000 2.501 19 N HA -0.110 4.796 4.740 0.276 0.000 0.291 19 N C 0.564 176.117 175.510 0.072 0.000 1.304 19 N CA 1.238 54.360 53.050 0.119 0.000 0.686 19 N CB -0.499 38.049 38.487 0.102 0.000 0.924 19 N HN 1.248 nan 8.380 nan 0.000 0.533 20 G N 2.628 111.460 108.800 0.052 0.000 2.629 20 G HA2 -0.377 3.749 3.960 0.276 0.000 0.313 20 G HA3 -0.377 3.749 3.960 0.276 0.000 0.313 20 G C 0.710 175.463 174.900 -0.244 0.000 1.217 20 G CA 1.691 46.756 45.100 -0.057 0.000 0.994 20 G HN 1.868 nan 8.290 nan 0.000 0.549 21 T N -1.217 113.143 114.554 -0.323 0.000 3.248 21 T HA 0.540 5.056 4.350 0.276 0.000 0.271 21 T C 1.378 176.065 174.700 -0.022 0.000 1.005 21 T CA 1.110 63.080 62.100 -0.218 0.000 0.902 21 T CB 0.827 69.479 68.868 -0.359 0.000 1.102 21 T HN 0.948 nan 8.240 nan 0.000 0.548 22 E N 1.694 121.906 120.200 0.021 0.000 2.107 22 E HA -0.053 4.463 4.350 0.276 0.000 0.191 22 E C 1.159 177.804 176.600 0.075 0.000 0.982 22 E CA 0.180 56.605 56.400 0.042 0.000 0.809 22 E CB 0.233 29.957 29.700 0.040 0.000 0.756 22 E HN 0.536 nan 8.360 nan 0.000 0.459 23 R N 0.532 121.123 120.500 0.152 0.000 2.532 23 R HA 0.469 4.975 4.340 0.276 0.000 0.297 23 R C -1.928 174.552 176.300 0.300 0.000 0.984 23 R CA -0.651 55.552 56.100 0.172 0.000 0.884 23 R CB 2.096 32.452 30.300 0.093 0.000 1.182 23 R HN 0.038 nan 8.270 nan 0.000 0.442 24 V N 4.283 124.301 119.914 0.174 0.000 2.789 24 V HA 0.591 4.877 4.120 0.276 0.000 0.311 24 V C -0.627 175.510 176.094 0.071 0.000 1.073 24 V CA -0.889 61.452 62.300 0.068 0.000 0.921 24 V CB 2.037 33.851 31.823 -0.016 0.000 1.009 24 V HN 0.739 nan 8.190 nan 0.000 0.426 25 R N 2.991 123.520 120.500 0.048 0.000 2.532 25 R HA 0.632 5.137 4.340 0.276 0.000 0.297 25 R C -1.806 174.535 176.300 0.069 0.000 0.984 25 R CA -0.767 55.382 56.100 0.080 0.000 0.884 25 R CB 1.864 32.253 30.300 0.148 0.000 1.182 25 R HN 0.618 nan 8.270 nan 0.000 0.442 26 L N 5.053 126.343 121.223 0.111 0.000 2.292 26 L HA 0.446 4.952 4.340 0.276 0.000 0.284 26 L C -1.473 175.502 176.870 0.175 0.000 1.065 26 L CA -0.357 54.603 54.840 0.201 0.000 0.806 26 L CB 1.287 43.518 42.059 0.286 0.000 1.175 26 L HN 0.584 nan 8.230 nan 0.000 0.431 27 L N 5.133 126.476 121.223 0.200 0.000 2.427 27 L HA 0.451 4.957 4.340 0.276 0.000 0.264 27 L C -0.589 176.362 176.870 0.135 0.000 0.989 27 L CA -0.082 54.831 54.840 0.122 0.000 0.865 27 L CB 1.311 43.397 42.059 0.045 0.000 1.209 27 L HN 0.751 nan 8.230 nan 0.000 0.430 28 E N 5.353 125.629 120.200 0.126 0.000 2.167 28 E HA 0.404 4.920 4.350 0.276 0.000 0.284 28 E C -0.944 175.624 176.600 -0.052 0.000 1.016 28 E CA -0.530 55.846 56.400 -0.039 0.000 0.817 28 E CB 0.620 30.335 29.700 0.026 0.000 1.080 28 E HN 0.512 nan 8.360 nan 0.000 0.397 29 R N 3.631 124.039 120.500 -0.153 0.000 2.534 29 R HA 0.446 4.952 4.340 0.276 0.000 0.301 29 R C -0.946 175.248 176.300 -0.177 0.000 0.961 29 R CA -0.795 55.250 56.100 -0.092 0.000 0.871 29 R CB 1.428 31.682 30.300 -0.076 0.000 1.170 29 R HN 0.462 nan 8.270 nan 0.000 0.446 30 C N 3.444 122.679 119.300 -0.108 0.000 2.341 30 C HA 0.618 5.244 4.460 0.276 0.000 0.338 30 C C 0.020 174.806 174.990 -0.340 0.000 1.257 30 C CA -0.668 58.147 59.018 -0.339 0.000 1.883 30 C CB -0.203 27.481 27.740 -0.093 0.000 2.334 30 C HN 0.652 nan 8.230 nan 0.000 0.524 31 I N 2.737 122.968 120.570 -0.565 0.000 2.466 31 I HA 0.316 4.652 4.170 0.276 0.000 0.289 31 I C -0.712 175.304 176.117 -0.168 0.000 1.026 31 I CA -0.375 60.767 61.300 -0.263 0.000 1.078 31 I CB 0.999 38.891 38.000 -0.180 0.000 1.249 31 I HN 0.617 nan 8.210 nan 0.000 0.429 32 Y N 6.053 126.353 120.300 -0.000 0.000 2.334 32 Y HA 0.412 5.126 4.550 0.275 0.000 0.336 32 Y C 0.369 176.351 175.900 0.137 0.000 0.960 32 Y CA -0.997 57.224 58.100 0.203 0.000 1.164 32 Y CB 0.881 39.554 38.460 0.355 0.000 1.155 32 Y HN 0.740 nan 8.280 nan 0.000 0.478 33 N N 5.904 124.364 118.700 -0.401 0.000 2.696 33 N HA -0.307 4.599 4.740 0.276 0.000 0.256 33 N C 0.267 175.703 175.510 -0.123 0.000 1.031 33 N CA 0.967 53.818 53.050 -0.332 0.000 0.730 33 N CB -0.391 37.803 38.487 -0.488 0.000 0.894 33 N HN 0.919 nan 8.380 nan 0.000 0.544 34 Q N -1.777 117.975 119.800 -0.080 0.000 2.284 34 Q HA -0.317 4.188 4.340 0.276 0.000 0.205 34 Q C -0.361 175.632 176.000 -0.012 0.000 0.682 34 Q CA 1.990 57.768 55.803 -0.042 0.000 1.401 34 Q CB -0.497 28.219 28.738 -0.036 0.000 1.643 34 Q HN 0.809 nan 8.270 nan 0.000 0.717 35 E N 1.265 121.475 120.200 0.017 0.000 2.133 35 E HA 0.268 4.783 4.350 0.276 0.000 0.274 35 E C -0.647 175.989 176.600 0.061 0.000 0.930 35 E CA -0.311 56.121 56.400 0.052 0.000 0.770 35 E CB 1.015 30.770 29.700 0.092 0.000 1.104 35 E HN 0.270 nan 8.360 nan 0.000 0.403 36 E N 3.310 123.530 120.200 0.034 0.000 2.324 36 E HA 0.017 4.533 4.350 0.276 0.000 0.271 36 E C 0.001 176.645 176.600 0.073 0.000 1.028 36 E CA 0.257 56.673 56.400 0.028 0.000 0.890 36 E CB 0.781 30.488 29.700 0.012 0.000 1.004 36 E HN 0.617 nan 8.360 nan 0.000 0.431 37 S N 3.541 119.302 115.700 0.101 0.000 2.691 37 S HA 0.149 4.785 4.470 0.276 0.000 0.241 37 S C 0.394 175.090 174.600 0.159 0.000 1.077 37 S CA -0.047 58.237 58.200 0.140 0.000 0.900 37 S CB 0.758 64.073 63.200 0.191 0.000 0.805 37 S HN 0.371 nan 8.310 nan 0.000 0.529 38 V N 2.550 122.596 119.914 0.219 0.000 2.962 38 V HA 0.838 5.124 4.120 0.276 0.000 0.313 38 V C -1.758 174.534 176.094 0.331 0.000 1.099 38 V CA -1.133 61.349 62.300 0.303 0.000 0.971 38 V CB 2.246 34.326 31.823 0.427 0.000 1.028 38 V HN 0.816 nan 8.190 nan 0.000 0.430 39 R N 3.771 124.487 120.500 0.361 0.000 2.764 39 R HA 0.672 5.178 4.340 0.276 0.000 0.270 39 R C -2.091 174.359 176.300 0.250 0.000 1.014 39 R CA -0.724 55.537 56.100 0.269 0.000 0.904 39 R CB 1.837 32.200 30.300 0.106 0.000 1.236 39 R HN 0.590 nan 8.270 nan 0.000 0.466 40 F N 1.489 121.360 119.950 -0.132 0.000 2.507 40 F HA 0.407 5.095 4.527 0.269 0.000 0.328 40 F C -1.399 174.283 175.800 -0.198 0.000 1.136 40 F CA -0.641 57.109 58.000 -0.416 0.000 0.930 40 F CB 2.022 40.456 39.000 -0.943 0.000 1.166 40 F HN 0.676 nan 8.300 nan 0.000 0.436 41 D N 3.211 123.166 120.400 -0.741 0.000 2.425 41 D HA 0.161 4.967 4.640 0.276 0.000 0.240 41 D C 0.874 176.771 176.300 -0.672 0.000 1.080 41 D CA -0.021 53.698 54.000 -0.468 0.000 0.836 41 D CB 2.052 42.678 40.800 -0.290 0.000 1.125 41 D HN 0.546 nan 8.370 nan 0.000 0.525 42 S N 2.975 118.519 115.700 -0.260 0.000 2.420 42 S HA -0.229 4.407 4.470 0.276 0.000 0.237 42 S C 0.994 175.489 174.600 -0.176 0.000 1.023 42 S CA 1.171 59.308 58.200 -0.105 0.000 0.991 42 S CB -0.100 63.159 63.200 0.098 0.000 0.792 42 S HN 0.457 nan 8.310 nan 0.000 0.488 43 D N 0.311 120.600 120.400 -0.184 0.000 2.363 43 D HA 0.141 4.947 4.640 0.276 0.000 0.220 43 D C 1.608 177.805 176.300 -0.171 0.000 0.994 43 D CA 0.447 54.357 54.000 -0.149 0.000 0.890 43 D CB 0.292 41.013 40.800 -0.132 0.000 0.906 43 D HN 0.447 nan 8.370 nan 0.000 0.530 44 V N -1.266 118.491 119.914 -0.262 0.000 3.013 44 V HA 0.302 4.587 4.120 0.276 0.000 0.238 44 V C 1.746 177.682 176.094 -0.263 0.000 1.161 44 V CA 0.778 62.932 62.300 -0.243 0.000 1.170 44 V CB 0.411 32.078 31.823 -0.260 0.000 0.917 44 V HN 0.237 nan 8.190 nan 0.000 0.478 45 G N 1.497 110.014 108.800 -0.472 0.000 2.157 45 G HA2 -0.198 3.928 3.960 0.276 0.000 0.239 45 G HA3 -0.198 3.928 3.960 0.276 0.000 0.239 45 G C 0.029 174.873 174.900 -0.094 0.000 0.982 45 G CA 0.413 45.352 45.100 -0.269 0.000 0.650 45 G HN 0.768 nan 8.290 nan 0.000 0.527 46 E N -1.213 118.801 120.200 -0.311 0.000 2.423 46 E HA 0.589 5.105 4.350 0.276 0.000 0.280 46 E C -0.874 175.723 176.600 -0.006 0.000 1.030 46 E CA -1.416 55.027 56.400 0.072 0.000 0.812 46 E CB 0.741 30.507 29.700 0.111 0.000 1.313 46 E HN 0.146 nan 8.360 nan 0.000 0.456 47 Y N 0.802 121.297 120.300 0.325 0.000 2.497 47 Y HA 0.257 4.983 4.550 0.293 0.000 0.334 47 Y C 0.566 176.564 175.900 0.164 0.000 1.199 47 Y CA 0.074 58.350 58.100 0.293 0.000 1.425 47 Y CB 0.714 39.435 38.460 0.435 0.000 1.291 47 Y HN 0.161 nan 8.280 nan 0.000 0.562 48 R N 1.673 122.334 120.500 0.267 0.000 2.628 48 R HA 0.564 5.069 4.340 0.276 0.000 0.288 48 R C -0.868 175.539 176.300 0.179 0.000 0.980 48 R CA -1.198 55.001 56.100 0.164 0.000 0.891 48 R CB 1.855 32.195 30.300 0.067 0.000 1.188 48 R HN 0.760 nan 8.270 nan 0.000 0.450 49 A N 2.409 125.312 122.820 0.139 0.000 2.524 49 A HA 0.160 4.645 4.320 0.276 0.000 0.250 49 A C 1.171 178.810 177.584 0.091 0.000 1.078 49 A CA -0.177 51.928 52.037 0.114 0.000 0.761 49 A CB 0.301 19.346 19.000 0.076 0.000 1.012 49 A HN 0.533 nan 8.150 nan 0.000 0.500 50 V N 2.494 122.466 119.914 0.097 0.000 2.500 50 V HA 0.016 4.302 4.120 0.276 0.000 0.243 50 V C 1.499 177.630 176.094 0.062 0.000 1.039 50 V CA 2.098 64.440 62.300 0.071 0.000 1.053 50 V CB -0.649 31.217 31.823 0.071 0.000 0.695 50 V HN 1.053 nan 8.190 nan 0.000 0.463 51 T N -3.745 110.851 114.554 0.070 0.000 2.916 51 T HA 0.363 4.878 4.350 0.276 0.000 0.292 51 T C 0.564 175.294 174.700 0.051 0.000 1.055 51 T CA -0.604 61.532 62.100 0.059 0.000 1.009 51 T CB 2.150 71.060 68.868 0.069 0.000 1.118 51 T HN 0.001 nan 8.240 nan 0.000 0.497 52 E N 0.428 120.650 120.200 0.037 0.000 2.267 52 E HA -0.084 4.431 4.350 0.276 0.000 0.197 52 E C 1.792 178.399 176.600 0.011 0.000 0.998 52 E CA 0.449 56.862 56.400 0.022 0.000 0.830 52 E CB -0.364 29.345 29.700 0.015 0.000 0.751 52 E HN 0.614 nan 8.360 nan 0.000 0.491 53 L N 0.190 121.427 121.223 0.023 0.000 2.012 53 L HA -0.141 4.365 4.340 0.276 0.000 0.210 53 L C 2.018 178.886 176.870 -0.003 0.000 1.073 53 L CA 2.028 56.872 54.840 0.008 0.000 0.748 53 L CB -0.649 41.436 42.059 0.043 0.000 0.891 53 L HN 0.192 nan 8.230 nan 0.000 0.431 54 G N -1.235 107.586 108.800 0.036 0.000 2.650 54 G HA2 -0.200 3.926 3.960 0.276 0.000 0.214 54 G HA3 -0.200 3.926 3.960 0.276 0.000 0.214 54 G C 1.625 176.519 174.900 -0.009 0.000 1.136 54 G CA 0.210 45.334 45.100 0.041 0.000 0.789 54 G HN 0.318 nan 8.290 nan 0.000 0.536 55 R N 0.799 121.295 120.500 -0.007 0.000 2.103 55 R HA -0.096 4.410 4.340 0.276 0.000 0.242 55 R C -0.187 176.076 176.300 -0.061 0.000 1.142 55 R CA 1.665 57.758 56.100 -0.011 0.000 0.960 55 R CB -0.678 29.620 30.300 -0.002 0.000 0.858 55 R HN 0.283 nan 8.270 nan 0.000 0.439 56 P HA -0.144 nan 4.420 nan 0.000 0.218 56 P C 0.201 177.344 177.300 -0.262 0.000 1.148 56 P CA 1.383 64.388 63.100 -0.159 0.000 0.822 56 P CB -0.056 31.532 31.700 -0.188 0.000 0.784 57 D N -0.422 119.747 120.400 -0.385 0.000 2.091 57 D HA -0.086 4.720 4.640 0.276 0.000 0.199 57 D C 2.085 178.001 176.300 -0.639 0.000 0.980 57 D CA 1.456 54.931 54.000 -0.874 0.000 0.831 57 D CB -0.912 39.276 40.800 -1.020 0.000 0.987 57 D HN 0.030 nan 8.370 nan 0.000 0.460 58 A N 1.764 124.502 122.820 -0.136 0.000 1.869 58 A HA -0.292 4.194 4.320 0.276 0.000 0.218 58 A C 2.103 179.750 177.584 0.105 0.000 1.203 58 A CA 2.050 54.176 52.037 0.148 0.000 0.638 58 A CB -0.840 18.276 19.000 0.195 0.000 0.831 58 A HN 0.244 nan 8.150 nan 0.000 0.450 59 E N -2.019 118.200 120.200 0.033 0.000 2.085 59 E HA -0.228 4.288 4.350 0.276 0.000 0.194 59 E C 1.989 178.642 176.600 0.088 0.000 0.994 59 E CA 1.578 58.013 56.400 0.059 0.000 0.801 59 E CB -0.341 29.376 29.700 0.029 0.000 0.743 59 E HN 0.769 nan 8.360 nan 0.000 0.453 60 Y N 0.286 120.509 120.300 -0.128 0.000 2.145 60 Y HA -0.226 4.490 4.550 0.277 0.000 0.286 60 Y C 1.867 177.784 175.900 0.029 0.000 1.145 60 Y CA 1.311 59.340 58.100 -0.117 0.000 1.148 60 Y CB -0.311 37.981 38.460 -0.279 0.000 0.981 60 Y HN 0.122 nan 8.280 nan 0.000 0.507 61 W N 0.579 121.796 121.300 -0.140 0.000 2.402 61 W HA -0.123 4.705 4.660 0.280 0.000 0.286 61 W C 1.733 178.197 176.519 -0.092 0.000 1.221 61 W CA 1.153 58.322 57.345 -0.294 0.000 1.257 61 W CB -1.232 27.864 29.460 -0.607 0.000 1.120 61 W HN 0.166 nan 8.180 nan 0.000 0.551 62 N N -0.138 118.717 118.700 0.257 0.000 2.571 62 N HA -0.097 4.808 4.740 0.276 0.000 0.189 62 N C 1.482 177.063 175.510 0.119 0.000 1.154 62 N CA 1.268 54.462 53.050 0.240 0.000 0.907 62 N CB -0.327 38.298 38.487 0.230 0.000 0.977 62 N HN 0.085 nan 8.380 nan 0.000 0.449 63 S N -1.370 114.353 115.700 0.039 0.000 2.554 63 S HA 0.188 4.823 4.470 0.276 0.000 0.226 63 S C 0.412 174.984 174.600 -0.046 0.000 0.980 63 S CA -0.423 57.778 58.200 0.001 0.000 0.939 63 S CB 0.250 63.451 63.200 0.001 0.000 0.832 63 S HN 0.068 nan 8.310 nan 0.000 0.486 64 Q N 1.643 121.409 119.800 -0.057 0.000 2.466 64 Q HA 0.349 4.855 4.340 0.276 0.000 0.242 64 Q C 0.408 176.398 176.000 -0.016 0.000 1.046 64 Q CA -0.466 55.291 55.803 -0.077 0.000 0.841 64 Q CB 1.160 29.815 28.738 -0.139 0.000 1.193 64 Q HN 0.306 nan 8.270 nan 0.000 0.508 65 K N 1.467 121.862 120.400 -0.008 0.000 2.013 65 K HA -0.265 4.221 4.320 0.276 0.000 0.225 65 K C 0.926 177.524 176.600 -0.005 0.000 1.056 65 K CA 1.987 58.277 56.287 0.004 0.000 0.971 65 K CB 0.088 32.589 32.500 0.002 0.000 0.731 65 K HN 0.579 nan 8.250 nan 0.000 0.450 66 D N 0.739 121.128 120.400 -0.018 0.000 2.158 66 D HA -0.178 4.628 4.640 0.276 0.000 0.197 66 D C 1.886 178.158 176.300 -0.047 0.000 0.995 66 D CA 0.874 54.856 54.000 -0.030 0.000 0.846 66 D CB -0.218 40.563 40.800 -0.032 0.000 0.941 66 D HN 0.082 nan 8.370 nan 0.000 0.456 67 L N 0.626 121.821 121.223 -0.047 0.000 2.005 67 L HA -0.104 4.402 4.340 0.276 0.000 0.207 67 L C 2.282 179.106 176.870 -0.077 0.000 1.072 67 L CA 1.371 56.170 54.840 -0.068 0.000 0.744 67 L CB -0.654 41.366 42.059 -0.064 0.000 0.895 67 L HN -0.009 nan 8.230 nan 0.000 0.433 68 L N -0.529 120.689 121.223 -0.008 0.000 2.042 68 L HA -0.246 4.260 4.340 0.276 0.000 0.210 68 L C 2.604 179.445 176.870 -0.048 0.000 1.076 68 L CA 1.836 56.678 54.840 0.003 0.000 0.749 68 L CB -0.535 41.588 42.059 0.107 0.000 0.893 68 L HN 0.452 nan 8.230 nan 0.000 0.432 69 E N -0.268 119.915 120.200 -0.030 0.000 2.046 69 E HA -0.272 4.244 4.350 0.276 0.000 0.190 69 E C 2.235 178.800 176.600 -0.059 0.000 0.982 69 E CA 1.009 57.395 56.400 -0.024 0.000 0.800 69 E CB -0.020 29.673 29.700 -0.013 0.000 0.756 69 E HN 0.363 nan 8.360 nan 0.000 0.449 70 Q N 0.169 119.915 119.800 -0.090 0.000 2.077 70 Q HA -0.276 4.230 4.340 0.276 0.000 0.206 70 Q C 2.164 178.063 176.000 -0.168 0.000 0.989 70 Q CA 1.593 57.325 55.803 -0.118 0.000 0.853 70 Q CB -0.002 28.654 28.738 -0.135 0.000 0.907 70 Q HN 0.030 nan 8.270 nan 0.000 0.418 71 R N 0.409 120.744 120.500 -0.276 0.000 2.073 71 R HA -0.060 4.446 4.340 0.276 0.000 0.234 71 R C 2.267 178.420 176.300 -0.246 0.000 1.134 71 R CA 1.772 57.577 56.100 -0.491 0.000 0.952 71 R CB -0.458 29.134 30.300 -1.181 0.000 0.850 71 R HN 0.274 nan 8.270 nan 0.000 0.433 72 R N -0.678 119.771 120.500 -0.086 0.000 2.193 72 R HA -0.018 4.487 4.340 0.276 0.000 0.229 72 R C 1.545 177.888 176.300 0.071 0.000 1.110 72 R CA 1.348 57.510 56.100 0.103 0.000 0.988 72 R CB -0.070 30.296 30.300 0.111 0.000 0.871 72 R HN 0.211 nan 8.270 nan 0.000 0.458 73 A N -0.383 122.451 122.820 0.024 0.000 2.348 73 A HA 0.340 4.826 4.320 0.276 0.000 0.224 73 A C 1.883 179.497 177.584 0.050 0.000 1.227 73 A CA 0.458 52.515 52.037 0.034 0.000 0.885 73 A CB 0.160 19.168 19.000 0.014 0.000 0.933 73 A HN 0.284 nan 8.150 nan 0.000 0.506 74 A N -0.286 122.562 122.820 0.046 0.000 1.902 74 A HA -0.039 4.447 4.320 0.276 0.000 0.217 74 A C 2.052 179.746 177.584 0.185 0.000 1.181 74 A CA 1.595 53.692 52.037 0.100 0.000 0.623 74 A CB -0.980 18.046 19.000 0.044 0.000 0.818 74 A HN 0.506 nan 8.150 nan 0.000 0.443 75 V N 0.412 120.417 119.914 0.152 0.000 2.357 75 V HA -0.360 3.926 4.120 0.276 0.000 0.257 75 V C 1.982 178.148 176.094 0.121 0.000 1.082 75 V CA 2.778 65.153 62.300 0.125 0.000 1.078 75 V CB -0.550 31.333 31.823 0.101 0.000 0.663 75 V HN 0.616 nan 8.190 nan 0.000 0.455 76 D N -1.304 119.165 120.400 0.114 0.000 2.414 76 D HA -0.028 4.778 4.640 0.276 0.000 0.237 76 D C 2.241 178.627 176.300 0.145 0.000 0.975 76 D CA 1.679 55.748 54.000 0.114 0.000 0.917 76 D CB -0.643 40.206 40.800 0.081 0.000 1.061 76 D HN 0.619 nan 8.370 nan 0.000 0.480 77 T N -1.870 112.757 114.554 0.123 0.000 3.007 77 T HA -0.134 4.382 4.350 0.276 0.000 0.270 77 T C 1.632 176.438 174.700 0.176 0.000 1.107 77 T CA 0.780 62.941 62.100 0.102 0.000 1.118 77 T CB -0.077 68.813 68.868 0.037 0.000 0.889 77 T HN 0.102 nan 8.240 nan 0.000 0.506 78 Y N -0.186 120.157 120.300 0.073 0.000 2.972 78 Y HA 0.304 5.014 4.550 0.267 0.000 0.229 78 Y C 2.465 178.483 175.900 0.196 0.000 0.980 78 Y CA -0.758 57.396 58.100 0.090 0.000 1.475 78 Y CB -0.243 38.220 38.460 0.004 0.000 1.459 78 Y HN 0.207 nan 8.280 nan 0.000 0.460 79 c N 1.925 120.568 118.600 0.072 0.000 2.418 79 c HA -0.139 4.597 4.570 0.276 0.000 0.280 79 c C 2.651 176.922 174.090 0.302 0.000 1.223 79 c CA 1.713 58.099 56.329 0.094 0.000 1.736 79 c CB -1.286 41.254 42.510 0.050 0.000 2.056 79 c HN 0.523 nan 8.230 nan 0.000 0.459 80 R N -0.313 120.346 120.500 0.264 0.000 2.096 80 R HA -0.161 4.345 4.340 0.276 0.000 0.235 80 R C 2.104 178.500 176.300 0.160 0.000 1.127 80 R CA 1.849 58.077 56.100 0.212 0.000 0.968 80 R CB -0.616 29.761 30.300 0.128 0.000 0.861 80 R HN 0.765 nan 8.270 nan 0.000 0.440 81 H N 1.073 120.201 119.070 0.097 0.000 2.293 81 H HA -0.048 4.671 4.556 0.273 0.000 0.300 81 H C 1.619 176.981 175.328 0.057 0.000 1.082 81 H CA 1.954 58.045 56.048 0.072 0.000 1.308 81 H CB -0.034 29.773 29.762 0.075 0.000 1.375 81 H HN 0.064 nan 8.280 nan 0.000 0.495 82 N N -0.482 118.207 118.700 -0.018 0.000 2.309 82 N HA -0.153 4.753 4.740 0.276 0.000 0.182 82 N C 1.517 176.959 175.510 -0.113 0.000 1.018 82 N CA 0.998 53.992 53.050 -0.094 0.000 0.876 82 N CB -0.535 37.921 38.487 -0.051 0.000 0.972 82 N HN 0.468 nan 8.380 nan 0.000 0.434 83 Y N 1.209 121.389 120.300 -0.200 0.000 2.163 83 Y HA 0.001 4.713 4.550 0.271 0.000 0.288 83 Y C 2.282 177.999 175.900 -0.305 0.000 1.136 83 Y CA 1.658 59.545 58.100 -0.354 0.000 1.147 83 Y CB -0.681 37.477 38.460 -0.503 0.000 0.987 83 Y HN 0.025 nan 8.280 nan 0.000 0.509 84 G N -0.927 107.900 108.800 0.045 0.000 2.509 84 G HA2 -0.136 3.990 3.960 0.276 0.000 0.218 84 G HA3 -0.136 3.990 3.960 0.276 0.000 0.218 84 G C 1.451 176.261 174.900 -0.149 0.000 1.124 84 G CA 1.201 46.283 45.100 -0.031 0.000 0.776 84 G HN 0.378 nan 8.290 nan 0.000 0.547 85 V N 0.878 120.655 119.914 -0.228 0.000 2.341 85 V HA 0.114 4.400 4.120 0.276 0.000 0.240 85 V C 3.023 178.971 176.094 -0.243 0.000 1.035 85 V CA 1.667 63.853 62.300 -0.190 0.000 1.033 85 V CB -0.901 30.805 31.823 -0.194 0.000 0.678 85 V HN 0.341 nan 8.190 nan 0.000 0.464 86 G N -0.201 108.360 108.800 -0.398 0.000 2.509 86 G HA2 -0.255 3.871 3.960 0.276 0.000 0.218 86 G HA3 -0.255 3.871 3.960 0.276 0.000 0.218 86 G C 1.387 175.596 174.900 -1.152 0.000 1.124 86 G CA 0.907 45.464 45.100 -0.905 0.000 0.776 86 G HN 0.642 nan 8.290 nan 0.000 0.547 87 E N 1.617 121.403 120.200 -0.690 0.000 2.086 87 E HA -0.304 4.212 4.350 0.276 0.000 0.205 87 E C 2.534 178.858 176.600 -0.459 0.000 1.027 87 E CA 2.141 58.196 56.400 -0.575 0.000 0.830 87 E CB -0.393 29.106 29.700 -0.334 0.000 0.751 87 E HN 0.494 nan 8.360 nan 0.000 0.456 88 S N -0.328 115.157 115.700 -0.358 0.000 2.447 88 S HA -0.138 4.497 4.470 0.276 0.000 0.233 88 S C 1.494 176.039 174.600 -0.091 0.000 1.006 88 S CA 0.961 59.071 58.200 -0.149 0.000 0.957 88 S CB -0.561 62.630 63.200 -0.016 0.000 0.773 88 S HN 0.543 nan 8.310 nan 0.000 0.507 89 F N 0.739 120.596 119.950 -0.155 0.000 2.688 89 F HA 0.499 5.195 4.527 0.281 0.000 0.310 89 F C 1.375 177.017 175.800 -0.264 0.000 1.098 89 F CA -0.027 57.844 58.000 -0.214 0.000 1.228 89 F CB -0.236 38.601 39.000 -0.273 0.000 1.042 89 F HN 0.270 nan 8.300 nan 0.000 0.557 90 T N -3.230 111.096 114.554 -0.379 0.000 3.330 90 T HA 0.137 4.653 4.350 0.276 0.000 0.240 90 T C 1.528 176.248 174.700 0.033 0.000 0.988 90 T CA 0.904 62.938 62.100 -0.109 0.000 1.253 90 T CB -0.739 68.022 68.868 -0.178 0.000 1.163 90 T HN -0.038 nan 8.240 nan 0.000 0.382 91 V N 2.677 122.474 119.914 -0.196 0.000 2.515 91 V HA -0.064 4.221 4.120 0.276 0.000 0.250 91 V C 2.386 178.453 176.094 -0.044 0.000 1.058 91 V CA 1.688 63.893 62.300 -0.158 0.000 1.064 91 V CB -0.847 30.757 31.823 -0.365 0.000 0.675 91 V HN 0.583 nan 8.190 nan 0.000 0.461 92 Q N -0.179 119.586 119.800 -0.058 0.000 2.280 92 Q HA 0.140 4.646 4.340 0.276 0.000 0.201 92 Q C 1.015 177.056 176.000 0.068 0.000 0.890 92 Q CA -0.254 55.546 55.803 -0.005 0.000 0.947 92 Q CB 0.274 28.991 28.738 -0.035 0.000 1.081 92 Q HN 0.526 nan 8.270 nan 0.000 0.502 93 R N 1.895 122.482 120.500 0.145 0.000 2.489 93 R HA 0.077 4.583 4.340 0.276 0.000 0.287 93 R C -0.640 175.860 176.300 0.334 0.000 1.053 93 R CA 0.166 56.399 56.100 0.221 0.000 1.036 93 R CB 0.515 30.941 30.300 0.210 0.000 0.966 93 R HN -0.118 nan 8.270 nan 0.000 0.432 94 R N 4.170 124.823 120.500 0.255 0.000 2.473 94 R HA 0.300 4.806 4.340 0.276 0.000 0.303 94 R C -1.465 174.999 176.300 0.273 0.000 1.002 94 R CA -0.751 55.511 56.100 0.270 0.000 0.884 94 R CB 1.885 32.285 30.300 0.167 0.000 1.173 94 R HN 0.339 nan 8.270 nan 0.000 0.464 95 V N 2.083 122.219 119.914 0.370 0.000 2.407 95 V HA 0.264 4.550 4.120 0.276 0.000 0.291 95 V C 0.510 176.759 176.094 0.258 0.000 1.018 95 V CA -0.959 61.509 62.300 0.279 0.000 0.842 95 V CB 1.918 33.899 31.823 0.264 0.000 0.996 95 V HN 0.602 nan 8.190 nan 0.000 0.426 96 E N 7.169 127.469 120.200 0.166 0.000 2.376 96 E HA 0.179 4.695 4.350 0.276 0.000 0.266 96 E C -2.209 174.423 176.600 0.054 0.000 1.009 96 E CA -1.374 55.077 56.400 0.085 0.000 0.902 96 E CB 1.032 30.777 29.700 0.075 0.000 0.972 96 E HN 0.466 nan 8.360 nan 0.000 0.439 97 P HA 0.078 nan 4.420 nan 0.000 0.280 97 P C -1.247 176.073 177.300 0.032 0.000 1.244 97 P CA -0.211 62.911 63.100 0.037 0.000 0.784 97 P CB 0.769 32.352 31.700 -0.194 0.000 0.913 98 K N 2.874 123.324 120.400 0.084 0.000 2.310 98 K HA 0.270 4.756 4.320 0.276 0.000 0.290 98 K C -0.874 175.761 176.600 0.059 0.000 1.077 98 K CA -0.420 55.906 56.287 0.064 0.000 0.922 98 K CB -0.084 32.461 32.500 0.075 0.000 1.057 98 K HN 0.172 nan 8.250 nan 0.000 0.479 99 V N 5.230 125.159 119.914 0.026 0.000 2.350 99 V HA 0.274 4.560 4.120 0.276 0.000 0.276 99 V C -0.012 176.109 176.094 0.045 0.000 1.028 99 V CA -0.627 61.679 62.300 0.011 0.000 0.860 99 V CB 0.897 32.693 31.823 -0.046 0.000 0.990 99 V HN 0.980 nan 8.190 nan 0.000 0.453 100 T N 2.015 116.619 114.554 0.083 0.000 2.908 100 T HA 0.827 5.342 4.350 0.276 0.000 0.290 100 T C -0.799 173.984 174.700 0.139 0.000 1.034 100 T CA -0.814 61.368 62.100 0.138 0.000 1.010 100 T CB 2.082 71.072 68.868 0.202 0.000 1.068 100 T HN 0.231 nan 8.240 nan 0.000 0.481 101 V N 3.081 123.102 119.914 0.177 0.000 2.588 101 V HA 0.753 5.038 4.120 0.276 0.000 0.304 101 V C -1.305 174.901 176.094 0.187 0.000 1.042 101 V CA -0.898 61.475 62.300 0.122 0.000 0.877 101 V CB 1.058 33.001 31.823 0.200 0.000 0.996 101 V HN 1.063 nan 8.190 nan 0.000 0.425 102 Y N 3.555 123.843 120.300 -0.021 0.000 2.581 102 Y HA 0.830 5.546 4.550 0.276 0.000 0.337 102 Y C -3.263 172.464 175.900 -0.289 0.000 1.108 102 Y CA -3.269 54.754 58.100 -0.128 0.000 1.033 102 Y CB 1.507 39.951 38.460 -0.027 0.000 1.318 102 Y HN 0.397 nan 8.280 nan 0.000 0.459 103 P HA 0.172 nan 4.420 nan 0.000 0.279 103 P C 0.643 177.922 177.300 -0.035 0.000 1.239 103 P CA -0.099 62.798 63.100 -0.339 0.000 0.789 103 P CB 1.941 33.420 31.700 -0.368 0.000 0.933 104 S N 1.642 117.288 115.700 -0.090 0.000 2.372 104 S HA -0.172 4.464 4.470 0.276 0.000 0.227 104 S C 0.662 175.290 174.600 0.046 0.000 1.044 104 S CA 1.819 60.032 58.200 0.022 0.000 1.050 104 S CB -0.267 62.909 63.200 -0.040 0.000 0.901 104 S HN 0.383 nan 8.310 nan 0.000 0.447 105 K N 0.078 120.476 120.400 -0.002 0.000 2.508 105 K HA 0.404 4.889 4.320 0.276 0.000 0.260 105 K C -1.152 175.451 176.600 0.006 0.000 0.949 105 K CA -0.302 55.989 56.287 0.008 0.000 0.834 105 K CB 1.773 34.273 32.500 0.000 0.000 1.365 105 K HN -0.117 nan 8.250 nan 0.000 0.437 106 T N 3.295 117.863 114.554 0.023 0.000 2.933 106 T HA 0.096 4.612 4.350 0.276 0.000 0.263 106 T C -0.392 174.323 174.700 0.026 0.000 0.925 106 T CA -0.072 62.051 62.100 0.039 0.000 1.156 106 T CB -0.211 68.683 68.868 0.043 0.000 0.916 106 T HN 0.123 nan 8.240 nan 0.000 0.601 107 Q N 3.067 122.885 119.800 0.031 0.000 2.266 107 Q HA 0.304 4.810 4.340 0.276 0.000 0.261 107 Q C -1.530 174.503 176.000 0.054 0.000 0.985 107 Q CA -2.121 53.697 55.803 0.025 0.000 0.873 107 Q CB 1.319 30.075 28.738 0.030 0.000 1.306 107 Q HN 0.277 nan 8.270 nan 0.000 0.447 108 P HA -0.208 nan 4.420 nan 0.000 0.224 108 P C 0.677 178.068 177.300 0.151 0.000 0.880 108 P CA 0.895 64.032 63.100 0.062 0.000 1.070 108 P CB 0.364 32.044 31.700 -0.033 0.000 0.652 109 L N -4.489 116.879 121.223 0.241 0.000 4.993 109 L HA 0.112 4.618 4.340 0.276 0.000 0.513 109 L C 0.112 177.056 176.870 0.123 0.000 0.786 109 L CA 0.392 55.337 54.840 0.176 0.000 2.129 109 L CB -0.330 41.808 42.059 0.132 0.000 2.129 109 L HN 0.082 nan 8.230 nan 0.000 0.597 110 Q N 0.878 120.733 119.800 0.093 0.000 2.354 110 Q HA 0.332 4.838 4.340 0.276 0.000 0.372 110 Q C -1.021 174.750 176.000 -0.381 0.000 0.923 110 Q CA -0.055 55.675 55.803 -0.122 0.000 1.123 110 Q CB 0.326 28.970 28.738 -0.158 0.000 1.298 110 Q HN 0.349 nan 8.270 nan 0.000 0.419 111 H N -1.072 117.995 119.070 -0.005 0.000 3.016 111 H HA 0.198 4.920 4.556 0.276 0.000 0.362 111 H C -0.729 174.582 175.328 -0.027 0.000 1.233 111 H CA -0.836 55.217 56.048 0.007 0.000 1.124 111 H CB 1.112 30.905 29.762 0.052 0.000 1.850 111 H HN 0.273 nan 8.280 nan 0.000 0.549 112 H N 2.252 121.384 119.070 0.103 0.000 3.248 112 H HA -0.036 4.686 4.556 0.276 0.000 0.258 112 H C -0.270 175.045 175.328 -0.022 0.000 0.923 112 H CA 0.664 56.720 56.048 0.013 0.000 1.416 112 H CB -0.163 29.601 29.762 0.003 0.000 1.523 112 H HN 0.327 nan 8.280 nan 0.000 0.528 113 N N 2.442 121.123 118.700 -0.031 0.000 2.456 113 N HA 0.238 5.144 4.740 0.276 0.000 0.296 113 N C -0.774 174.615 175.510 -0.202 0.000 1.102 113 N CA -0.749 52.229 53.050 -0.120 0.000 0.924 113 N CB 1.567 39.938 38.487 -0.193 0.000 1.186 113 N HN 0.353 nan 8.380 nan 0.000 0.492 114 L N 2.226 123.313 121.223 -0.228 0.000 2.295 114 L HA 0.480 4.986 4.340 0.276 0.000 0.281 114 L C -1.400 175.236 176.870 -0.391 0.000 1.018 114 L CA -0.303 54.378 54.840 -0.266 0.000 0.841 114 L CB 0.496 42.458 42.059 -0.160 0.000 1.218 114 L HN 0.446 nan 8.230 nan 0.000 0.424 115 L N 5.736 126.628 121.223 -0.551 0.000 2.260 115 L HA 0.406 4.912 4.340 0.276 0.000 0.289 115 L C -0.410 176.234 176.870 -0.377 0.000 1.057 115 L CA -0.640 53.818 54.840 -0.636 0.000 0.811 115 L CB 1.418 42.898 42.059 -0.966 0.000 1.184 115 L HN 0.273 nan 8.230 nan 0.000 0.429 116 V N 3.260 122.959 119.914 -0.359 0.000 2.432 116 V HA 0.061 4.347 4.120 0.276 0.000 0.271 116 V C 0.161 176.172 176.094 -0.139 0.000 1.046 116 V CA -0.430 61.682 62.300 -0.313 0.000 0.945 116 V CB 1.384 32.772 31.823 -0.725 0.000 0.992 116 V HN 0.830 nan 8.190 nan 0.000 0.471 117 c N 5.799 124.489 118.600 0.150 0.000 2.225 117 c HA 0.480 5.216 4.570 0.276 0.000 0.328 117 c C 0.920 174.989 174.090 -0.036 0.000 1.187 117 c CA -0.359 55.974 56.329 0.006 0.000 1.665 117 c CB -0.338 42.063 42.510 -0.182 0.000 2.253 117 c HN 0.914 nan 8.230 nan 0.000 0.497 118 S N 4.804 120.489 115.700 -0.026 0.000 2.430 118 S HA 0.580 5.216 4.470 0.276 0.000 0.289 118 S C -0.540 174.105 174.600 0.075 0.000 1.143 118 S CA -0.408 57.835 58.200 0.072 0.000 1.067 118 S CB 0.332 63.654 63.200 0.204 0.000 0.964 118 S HN 0.683 nan 8.310 nan 0.000 0.485 119 V N 5.839 125.811 119.914 0.097 0.000 2.350 119 V HA 0.625 4.911 4.120 0.276 0.000 0.285 119 V C -0.058 176.215 176.094 0.298 0.000 1.014 119 V CA -0.594 61.774 62.300 0.114 0.000 0.831 119 V CB 0.968 32.788 31.823 -0.005 0.000 1.000 119 V HN 0.939 nan 8.190 nan 0.000 0.433 120 S N 2.435 118.295 115.700 0.267 0.000 2.569 120 S HA 0.833 5.469 4.470 0.276 0.000 0.280 120 S C 0.459 175.194 174.600 0.224 0.000 1.111 120 S CA 0.039 58.388 58.200 0.248 0.000 0.887 120 S CB 2.049 65.332 63.200 0.138 0.000 1.095 120 S HN 2.154 nan 8.310 nan 0.000 0.476 121 G N 0.825 109.690 108.800 0.108 0.000 2.132 121 G HA2 -0.148 3.978 3.960 0.276 0.000 0.234 121 G HA3 -0.148 3.978 3.960 0.276 0.000 0.234 121 G C -0.303 174.684 174.900 0.145 0.000 0.989 121 G CA 0.172 45.321 45.100 0.082 0.000 0.676 121 G HN 1.646 nan 8.290 nan 0.000 0.522 122 F N -0.983 119.035 119.950 0.113 0.000 2.425 122 F HA 0.812 5.504 4.527 0.275 0.000 0.331 122 F C -0.275 175.750 175.800 0.375 0.000 1.085 122 F CA -2.794 55.269 58.000 0.106 0.000 1.028 122 F CB 1.198 40.080 39.000 -0.198 0.000 1.177 122 F HN 0.098 nan 8.300 nan 0.000 0.487 123 Y N 4.313 124.881 120.300 0.447 0.000 2.373 123 Y HA 0.615 5.329 4.550 0.274 0.000 0.327 123 Y C -3.234 172.959 175.900 0.488 0.000 1.036 123 Y CA -2.181 56.222 58.100 0.504 0.000 1.265 123 Y CB 2.020 40.721 38.460 0.402 0.000 1.108 123 Y HN 0.527 nan 8.280 nan 0.000 0.471 124 P HA 0.356 nan 4.420 nan 0.000 0.318 124 P C 0.173 177.233 177.300 -0.400 0.000 1.364 124 P CA -0.574 62.166 63.100 -0.600 0.000 1.222 124 P CB 2.426 33.927 31.700 -0.332 0.000 1.869 125 G N 0.686 108.904 108.800 -0.971 0.000 2.432 125 G HA2 -0.142 3.984 3.960 0.276 0.000 0.219 125 G HA3 -0.142 3.984 3.960 0.276 0.000 0.219 125 G C 0.599 175.286 174.900 -0.356 0.000 1.135 125 G CA 0.817 45.190 45.100 -1.210 0.000 0.767 125 G HN 0.690 nan 8.290 nan 0.000 0.550 126 S N -0.297 115.246 115.700 -0.262 0.000 2.516 126 S HA 0.525 5.161 4.470 0.276 0.000 0.282 126 S C -0.358 174.190 174.600 -0.087 0.000 1.286 126 S CA -0.502 57.604 58.200 -0.157 0.000 1.066 126 S CB 0.690 63.794 63.200 -0.160 0.000 0.884 126 S HN 0.290 nan 8.310 nan 0.000 0.491 127 I N 1.934 122.458 120.570 -0.076 0.000 3.066 127 I HA 0.462 4.798 4.170 0.276 0.000 0.307 127 I C -1.610 174.454 176.117 -0.088 0.000 1.366 127 I CA -0.619 60.625 61.300 -0.093 0.000 0.972 127 I CB 2.244 40.102 38.000 -0.237 0.000 1.307 127 I HN 0.765 nan 8.210 nan 0.000 0.470 128 E N 4.336 124.481 120.200 -0.092 0.000 2.265 128 E HA 0.475 4.991 4.350 0.276 0.000 0.262 128 E C -1.626 174.923 176.600 -0.086 0.000 0.889 128 E CA -0.607 55.752 56.400 -0.068 0.000 0.789 128 E CB 2.629 32.305 29.700 -0.041 0.000 1.221 128 E HN 0.218 nan 8.360 nan 0.000 0.414 129 V N 3.557 123.419 119.914 -0.088 0.000 2.417 129 V HA 0.518 4.804 4.120 0.276 0.000 0.291 129 V C -0.265 175.771 176.094 -0.096 0.000 1.024 129 V CA -0.823 61.403 62.300 -0.124 0.000 0.861 129 V CB 1.173 32.903 31.823 -0.156 0.000 0.985 129 V HN 0.589 nan 8.190 nan 0.000 0.436 130 R N 2.891 123.334 120.500 -0.094 0.000 2.621 130 R HA 0.545 5.051 4.340 0.276 0.000 0.292 130 R C -1.696 174.555 176.300 -0.081 0.000 0.969 130 R CA -0.633 55.435 56.100 -0.054 0.000 0.887 130 R CB 1.935 32.263 30.300 0.046 0.000 1.180 130 R HN 0.601 nan 8.270 nan 0.000 0.450 131 W N 2.238 123.476 121.300 -0.104 0.000 2.438 131 W HA 0.457 5.283 4.660 0.277 0.000 0.324 131 W C -0.615 175.777 176.519 -0.212 0.000 1.119 131 W CA -0.247 57.089 57.345 -0.016 0.000 1.221 131 W CB 1.104 30.563 29.460 -0.001 0.000 1.253 131 W HN 0.376 nan 8.180 nan 0.000 0.555 132 F N 2.146 122.352 119.950 0.426 0.000 2.556 132 F HA 0.437 5.129 4.527 0.276 0.000 0.314 132 F C -0.055 175.874 175.800 0.215 0.000 1.106 132 F CA -1.293 56.848 58.000 0.235 0.000 0.911 132 F CB 2.000 41.073 39.000 0.121 0.000 1.190 132 F HN 0.110 nan 8.300 nan 0.000 0.448 133 R N 2.986 123.605 120.500 0.198 0.000 2.337 133 R HA 0.358 4.864 4.340 0.276 0.000 0.319 133 R C -0.384 175.878 176.300 -0.063 0.000 0.954 133 R CA -0.322 55.706 56.100 -0.120 0.000 0.840 133 R CB 0.294 30.473 30.300 -0.202 0.000 1.164 133 R HN 0.780 nan 8.270 nan 0.000 0.472 134 N N 3.293 121.937 118.700 -0.094 0.000 2.721 134 N HA -0.216 4.690 4.740 0.276 0.000 0.249 134 N C 0.546 176.075 175.510 0.032 0.000 1.072 134 N CA 1.638 54.664 53.050 -0.039 0.000 0.710 134 N CB -1.099 37.349 38.487 -0.065 0.000 0.993 134 N HN 1.094 nan 8.380 nan 0.000 0.547 135 G N -1.298 107.562 108.800 0.101 0.000 2.176 135 G HA2 -0.345 3.781 3.960 0.276 0.000 0.253 135 G HA3 -0.345 3.781 3.960 0.276 0.000 0.253 135 G C -0.215 174.863 174.900 0.296 0.000 0.979 135 G CA 0.593 45.762 45.100 0.114 0.000 0.641 135 G HN 0.573 nan 8.290 nan 0.000 0.530 136 Q N 0.508 120.488 119.800 0.299 0.000 2.312 136 Q HA 0.341 4.847 4.340 0.276 0.000 0.263 136 Q C -0.203 175.880 176.000 0.138 0.000 0.995 136 Q CA -0.655 55.300 55.803 0.253 0.000 0.853 136 Q CB 0.821 29.620 28.738 0.101 0.000 1.300 136 Q HN 0.403 nan 8.270 nan 0.000 0.448 137 E N 2.625 122.780 120.200 -0.076 0.000 2.585 137 E HA -0.075 4.441 4.350 0.276 0.000 0.252 137 E C -0.659 175.795 176.600 -0.245 0.000 0.981 137 E CA 0.575 56.672 56.400 -0.504 0.000 0.943 137 E CB 0.514 30.015 29.700 -0.331 0.000 0.923 137 E HN 0.351 nan 8.360 nan 0.000 0.486 138 E N 3.224 123.285 120.200 -0.232 0.000 2.223 138 E HA 0.054 4.570 4.350 0.276 0.000 0.282 138 E C 0.524 177.084 176.600 -0.065 0.000 1.046 138 E CA -0.066 56.293 56.400 -0.068 0.000 0.857 138 E CB 1.006 30.730 29.700 0.040 0.000 1.055 138 E HN 0.305 nan 8.360 nan 0.000 0.409 139 K N 0.590 120.963 120.400 -0.046 0.000 2.435 139 K HA 0.234 4.720 4.320 0.276 0.000 0.199 139 K C 0.657 177.247 176.600 -0.017 0.000 1.153 139 K CA -0.031 56.237 56.287 -0.033 0.000 0.974 139 K CB 1.034 33.512 32.500 -0.036 0.000 0.997 139 K HN 0.383 nan 8.250 nan 0.000 0.547 140 A N 0.106 122.916 122.820 -0.017 0.000 2.239 140 A HA 0.564 5.050 4.320 0.276 0.000 0.303 140 A C 0.979 178.548 177.584 -0.025 0.000 1.114 140 A CA 0.403 52.431 52.037 -0.015 0.000 0.871 140 A CB -0.225 18.767 19.000 -0.012 0.000 1.201 140 A HN 0.341 nan 8.150 nan 0.000 0.506 141 G N -1.962 106.822 108.800 -0.027 0.000 2.225 141 G HA2 -0.164 3.962 3.960 0.276 0.000 0.272 141 G HA3 -0.164 3.962 3.960 0.276 0.000 0.272 141 G C 0.169 175.027 174.900 -0.071 0.000 0.996 141 G CA 0.702 45.773 45.100 -0.048 0.000 0.710 141 G HN 1.249 nan 8.290 nan 0.000 0.522 142 V N 0.297 120.190 119.914 -0.034 0.000 2.398 142 V HA 0.637 4.922 4.120 0.276 0.000 0.286 142 V C 0.085 176.189 176.094 0.015 0.000 1.026 142 V CA -0.579 61.720 62.300 -0.001 0.000 0.868 142 V CB 1.886 33.745 31.823 0.060 0.000 0.982 142 V HN 0.263 nan 8.190 nan 0.000 0.443 143 V N 4.013 123.941 119.914 0.023 0.000 2.668 143 V HA 0.493 4.779 4.120 0.276 0.000 0.304 143 V C -0.167 175.955 176.094 0.046 0.000 1.071 143 V CA -0.449 61.865 62.300 0.024 0.000 0.894 143 V CB 2.174 33.998 31.823 0.003 0.000 1.008 143 V HN 0.810 nan 8.190 nan 0.000 0.425 144 S N 2.066 117.794 115.700 0.047 0.000 2.565 144 S HA 0.370 5.006 4.470 0.276 0.000 0.290 144 S C 1.286 175.912 174.600 0.043 0.000 1.150 144 S CA 0.262 58.494 58.200 0.053 0.000 1.058 144 S CB 1.715 64.946 63.200 0.052 0.000 1.032 144 S HN 1.097 nan 8.310 nan 0.000 0.510 145 T N 1.253 115.837 114.554 0.050 0.000 3.113 145 T HA 0.390 4.906 4.350 0.276 0.000 0.263 145 T C 1.103 175.833 174.700 0.049 0.000 1.143 145 T CA 0.562 62.689 62.100 0.046 0.000 1.090 145 T CB -1.183 67.716 68.868 0.052 0.000 0.922 145 T HN 1.755 nan 8.240 nan 0.000 0.521 146 G N 0.841 109.674 108.800 0.054 0.000 2.712 146 G HA2 -0.021 4.105 3.960 0.276 0.000 0.686 146 G HA3 -0.021 4.105 3.960 0.276 0.000 0.686 146 G C -0.759 174.191 174.900 0.083 0.000 1.321 146 G CA -0.553 44.582 45.100 0.057 0.000 0.813 146 G HN 0.735 nan 8.290 nan 0.000 0.599 147 L N 1.669 122.946 121.223 0.090 0.000 2.500 147 L HA 0.525 5.031 4.340 0.276 0.000 0.272 147 L C 0.729 177.693 176.870 0.156 0.000 1.149 147 L CA -0.070 54.851 54.840 0.136 0.000 0.897 147 L CB 0.115 42.229 42.059 0.092 0.000 1.178 147 L HN 0.441 nan 8.230 nan 0.000 0.473 148 I N 5.624 126.295 120.570 0.168 0.000 2.328 148 I HA 0.207 4.543 4.170 0.276 0.000 0.287 148 I C 0.023 176.189 176.117 0.082 0.000 1.012 148 I CA -0.466 60.897 61.300 0.105 0.000 1.195 148 I CB 1.275 39.307 38.000 0.054 0.000 1.350 148 I HN 0.665 nan 8.210 nan 0.000 0.464 149 Q N 5.275 125.092 119.800 0.029 0.000 2.307 149 Q HA 0.146 4.652 4.340 0.276 0.000 0.259 149 Q C 0.438 176.276 176.000 -0.271 0.000 0.998 149 Q CA 0.045 55.676 55.803 -0.286 0.000 0.923 149 Q CB 0.712 29.316 28.738 -0.222 0.000 1.196 149 Q HN 0.559 nan 8.270 nan 0.000 0.416 150 N N 2.543 121.037 118.700 -0.344 0.000 2.494 150 N HA 0.047 4.953 4.740 0.276 0.000 0.182 150 N C 0.746 176.145 175.510 -0.185 0.000 1.076 150 N CA 0.592 53.517 53.050 -0.208 0.000 0.908 150 N CB 0.349 38.729 38.487 -0.179 0.000 0.967 150 N HN 0.902 nan 8.380 nan 0.000 0.449 151 G N 1.128 109.774 108.800 -0.257 0.000 2.175 151 G HA2 -0.243 3.883 3.960 0.276 0.000 0.244 151 G HA3 -0.243 3.883 3.960 0.276 0.000 0.244 151 G C 0.145 174.943 174.900 -0.170 0.000 0.982 151 G CA 0.499 45.475 45.100 -0.207 0.000 0.641 151 G HN 0.560 nan 8.290 nan 0.000 0.527 152 D N -1.579 118.730 120.400 -0.152 0.000 2.650 152 D HA 0.244 5.050 4.640 0.276 0.000 0.265 152 D C 0.683 177.052 176.300 0.115 0.000 1.339 152 D CA -0.687 53.311 54.000 -0.004 0.000 0.816 152 D CB -0.834 39.959 40.800 -0.012 0.000 1.091 152 D HN 0.661 nan 8.370 nan 0.000 0.483 153 W N 0.782 121.956 121.300 -0.211 0.000 4.435 153 W HA -0.228 4.597 4.660 0.274 0.000 0.351 153 W C 0.026 176.466 176.519 -0.132 0.000 1.319 153 W CA 0.965 58.156 57.345 -0.257 0.000 0.791 153 W CB -2.586 26.655 29.460 -0.365 0.000 2.419 153 W HN 0.317 nan 8.180 nan 0.000 1.406 154 T N -3.109 111.393 114.554 -0.086 0.000 2.896 154 T HA 0.839 5.355 4.350 0.276 0.000 0.297 154 T C -0.684 173.714 174.700 -0.503 0.000 1.108 154 T CA -0.939 61.103 62.100 -0.096 0.000 1.004 154 T CB 2.310 71.149 68.868 -0.048 0.000 1.159 154 T HN -0.045 nan 8.240 nan 0.000 0.499 155 F N 0.747 120.424 119.950 -0.454 0.000 2.579 155 F HA 0.711 5.402 4.527 0.274 0.000 0.324 155 F C 0.144 175.440 175.800 -0.840 0.000 1.058 155 F CA -0.749 56.853 58.000 -0.664 0.000 0.944 155 F CB 2.446 40.915 39.000 -0.885 0.000 1.245 155 F HN 0.911 nan 8.300 nan 0.000 0.477 156 Q N 0.044 119.725 119.800 -0.198 0.000 2.456 156 Q HA 0.785 5.291 4.340 0.276 0.000 0.284 156 Q C -1.597 174.513 176.000 0.184 0.000 1.061 156 Q CA -0.907 54.914 55.803 0.030 0.000 0.799 156 Q CB 2.768 31.528 28.738 0.037 0.000 1.445 156 Q HN 0.667 nan 8.270 nan 0.000 0.411 157 T N 0.926 115.641 114.554 0.269 0.000 2.957 157 T HA 0.557 5.073 4.350 0.276 0.000 0.336 157 T C -2.151 172.638 174.700 0.149 0.000 1.462 157 T CA -0.501 61.722 62.100 0.206 0.000 1.073 157 T CB 1.328 70.342 68.868 0.244 0.000 1.319 157 T HN 0.489 nan 8.240 nan 0.000 0.485 158 L N 3.440 124.726 121.223 0.104 0.000 2.362 158 L HA 0.750 5.256 4.340 0.276 0.000 0.275 158 L C -0.509 176.405 176.870 0.073 0.000 0.998 158 L CA -0.743 54.142 54.840 0.075 0.000 0.820 158 L CB 2.082 44.180 42.059 0.065 0.000 1.270 158 L HN 0.472 nan 8.230 nan 0.000 0.415 159 V N 3.929 123.897 119.914 0.089 0.000 2.350 159 V HA 0.480 4.766 4.120 0.276 0.000 0.285 159 V C 0.005 176.267 176.094 0.281 0.000 1.014 159 V CA -0.448 61.945 62.300 0.155 0.000 0.831 159 V CB 1.373 33.277 31.823 0.135 0.000 1.000 159 V HN 0.662 nan 8.190 nan 0.000 0.433 160 M N 5.323 125.004 119.600 0.136 0.000 2.314 160 M HA 0.582 5.228 4.480 0.276 0.000 0.342 160 M C -0.723 175.511 176.300 -0.110 0.000 1.171 160 M CA -0.246 55.058 55.300 0.007 0.000 1.098 160 M CB 1.399 33.966 32.600 -0.055 0.000 1.559 160 M HN 0.572 nan 8.290 nan 0.000 0.459 161 L N 2.023 122.999 121.223 -0.412 0.000 2.404 161 L HA 0.491 4.997 4.340 0.276 0.000 0.272 161 L C -0.865 175.735 176.870 -0.451 0.000 0.980 161 L CA -0.143 54.358 54.840 -0.564 0.000 0.836 161 L CB 1.458 42.778 42.059 -1.231 0.000 1.238 161 L HN 0.732 nan 8.230 nan 0.000 0.408 162 E N 3.291 123.336 120.200 -0.259 0.000 2.194 162 E HA 0.525 5.040 4.350 0.276 0.000 0.284 162 E C -0.841 175.654 176.600 -0.175 0.000 1.035 162 E CA -0.105 56.186 56.400 -0.181 0.000 0.836 162 E CB 0.764 30.432 29.700 -0.054 0.000 1.070 162 E HN 0.786 nan 8.360 nan 0.000 0.401 163 T N -0.711 113.711 114.554 -0.221 0.000 2.838 163 T HA 0.449 4.965 4.350 0.276 0.000 0.292 163 T C -0.546 174.027 174.700 -0.211 0.000 1.113 163 T CA -0.857 61.134 62.100 -0.182 0.000 1.008 163 T CB 1.353 70.130 68.868 -0.153 0.000 1.259 163 T HN 0.088 nan 8.240 nan 0.000 0.520 164 V N 2.192 122.003 119.914 -0.171 0.000 2.239 164 V HA 0.389 4.675 4.120 0.276 0.000 0.267 164 V C -2.539 173.550 176.094 -0.007 0.000 1.056 164 V CA -1.665 60.534 62.300 -0.168 0.000 0.830 164 V CB 0.103 31.771 31.823 -0.258 0.000 1.090 164 V HN 0.731 nan 8.190 nan 0.000 0.459 165 P HA 0.320 nan 4.420 nan 0.000 0.271 165 P C -0.245 177.140 177.300 0.142 0.000 1.216 165 P CA -0.108 63.121 63.100 0.216 0.000 0.776 165 P CB 0.678 32.533 31.700 0.260 0.000 0.881 166 R N 1.532 122.116 120.500 0.141 0.000 2.445 166 R HA 0.341 4.847 4.340 0.276 0.000 0.308 166 R C 0.051 176.383 176.300 0.052 0.000 0.961 166 R CA -0.707 55.431 56.100 0.063 0.000 0.862 166 R CB 1.399 31.719 30.300 0.032 0.000 1.144 166 R HN 0.520 nan 8.270 nan 0.000 0.447 167 S N 1.572 117.290 115.700 0.028 0.000 2.953 167 S HA -0.069 4.567 4.470 0.276 0.000 0.348 167 S C 1.274 175.865 174.600 -0.015 0.000 1.215 167 S CA 1.492 59.693 58.200 0.002 0.000 1.019 167 S CB -0.010 63.188 63.200 -0.002 0.000 0.726 167 S HN 0.916 nan 8.310 nan 0.000 0.503 168 G N 3.311 112.085 108.800 -0.043 0.000 2.268 168 G HA2 -0.229 3.897 3.960 0.276 0.000 0.240 168 G HA3 -0.229 3.897 3.960 0.276 0.000 0.240 168 G C -0.087 174.781 174.900 -0.053 0.000 1.010 168 G CA 0.208 45.276 45.100 -0.054 0.000 0.618 168 G HN 0.823 nan 8.290 nan 0.000 0.516 169 E N 0.470 120.653 120.200 -0.029 0.000 2.529 169 E HA 0.320 4.836 4.350 0.276 0.000 0.259 169 E C -0.060 176.513 176.600 -0.045 0.000 0.966 169 E CA 0.286 56.653 56.400 -0.056 0.000 0.937 169 E CB 1.300 30.989 29.700 -0.017 0.000 0.923 169 E HN 0.175 nan 8.360 nan 0.000 0.468 170 V N 5.215 125.067 119.914 -0.104 0.000 2.347 170 V HA 0.186 4.472 4.120 0.276 0.000 0.280 170 V C -0.838 175.258 176.094 0.002 0.000 1.021 170 V CA -0.537 61.765 62.300 0.003 0.000 0.847 170 V CB 0.232 32.056 31.823 0.002 0.000 0.990 170 V HN 0.515 nan 8.190 nan 0.000 0.444 171 Y N 2.245 122.715 120.300 0.283 0.000 2.342 171 Y HA 0.583 5.298 4.550 0.276 0.000 0.334 171 Y C 0.755 176.951 175.900 0.493 0.000 1.067 171 Y CA -0.411 57.940 58.100 0.418 0.000 1.128 171 Y CB 2.132 40.877 38.460 0.474 0.000 1.200 171 Y HN 0.518 nan 8.280 nan 0.000 0.464 172 T N 2.535 117.471 114.554 0.637 0.000 2.847 172 T HA 0.171 4.686 4.350 0.276 0.000 0.291 172 T C -1.117 173.659 174.700 0.125 0.000 0.998 172 T CA -0.547 61.760 62.100 0.346 0.000 0.967 172 T CB 0.542 69.522 68.868 0.187 0.000 0.954 172 T HN 0.739 nan 8.240 nan 0.000 0.441 173 c N 5.025 123.464 118.600 -0.267 0.000 2.349 173 c HA 0.406 5.141 4.570 0.276 0.000 0.348 173 c C 0.366 174.284 174.090 -0.286 0.000 1.223 173 c CA -0.334 55.592 56.329 -0.672 0.000 1.746 173 c CB -0.919 41.047 42.510 -0.906 0.000 2.360 173 c HN 0.831 nan 8.230 nan 0.000 0.533 174 Q N 4.621 124.319 119.800 -0.169 0.000 2.325 174 Q HA 0.573 5.079 4.340 0.276 0.000 0.262 174 Q C -1.374 174.568 176.000 -0.096 0.000 0.968 174 Q CA -0.280 55.475 55.803 -0.079 0.000 0.877 174 Q CB 1.648 30.405 28.738 0.032 0.000 1.253 174 Q HN 0.703 nan 8.270 nan 0.000 0.448 175 V N 4.142 123.989 119.914 -0.111 0.000 2.444 175 V HA 0.362 4.648 4.120 0.276 0.000 0.294 175 V C -0.680 175.366 176.094 -0.080 0.000 1.022 175 V CA -0.701 61.525 62.300 -0.123 0.000 0.850 175 V CB 1.784 33.500 31.823 -0.178 0.000 0.992 175 V HN 0.769 nan 8.190 nan 0.000 0.426 176 E N 3.775 123.938 120.200 -0.060 0.000 2.179 176 E HA 0.627 5.143 4.350 0.276 0.000 0.275 176 E C -0.901 175.701 176.600 0.003 0.000 0.945 176 E CA -0.546 55.838 56.400 -0.027 0.000 0.792 176 E CB 1.629 31.313 29.700 -0.026 0.000 1.125 176 E HN 0.748 nan 8.360 nan 0.000 0.397 177 H N 3.537 122.541 119.070 -0.111 0.000 3.151 177 H HA 0.099 4.822 4.556 0.277 0.000 0.333 177 H C -2.519 172.771 175.328 -0.064 0.000 1.093 177 H CA -1.509 54.467 56.048 -0.120 0.000 1.342 177 H CB 2.052 31.705 29.762 -0.181 0.000 1.983 177 H HN 0.340 nan 8.280 nan 0.000 0.503 178 P HA -0.069 nan 4.420 nan 0.000 0.244 178 P C 0.855 178.085 177.300 -0.116 0.000 1.211 178 P CA 0.731 63.677 63.100 -0.257 0.000 0.760 178 P CB -0.082 31.455 31.700 -0.271 0.000 0.961 179 S N -1.377 114.351 115.700 0.047 0.000 2.548 179 S HA 0.169 4.805 4.470 0.276 0.000 0.215 179 S C 0.810 175.484 174.600 0.123 0.000 0.976 179 S CA -0.073 58.233 58.200 0.175 0.000 0.908 179 S CB -0.753 62.657 63.200 0.349 0.000 0.781 179 S HN 0.103 nan 8.310 nan 0.000 0.519 180 V N -1.438 118.535 119.914 0.098 0.000 3.007 180 V HA 0.746 5.031 4.120 0.276 0.000 0.311 180 V C 0.717 176.823 176.094 0.020 0.000 1.120 180 V CA -0.176 62.155 62.300 0.052 0.000 0.980 180 V CB 1.349 33.201 31.823 0.048 0.000 1.033 180 V HN 0.244 nan 8.190 nan 0.000 0.429 181 T N -1.561 112.999 114.554 0.009 0.000 3.034 181 T HA 0.207 4.723 4.350 0.276 0.000 0.248 181 T C 0.870 175.565 174.700 -0.009 0.000 1.040 181 T CA 0.649 62.748 62.100 -0.002 0.000 1.107 181 T CB 0.021 68.887 68.868 -0.002 0.000 0.932 181 T HN 0.646 nan 8.240 nan 0.000 0.474 182 S N 3.745 119.440 115.700 -0.009 0.000 2.499 182 S HA 0.476 5.112 4.470 0.276 0.000 0.279 182 S C -2.527 172.060 174.600 -0.021 0.000 1.219 182 S CA -1.175 57.015 58.200 -0.018 0.000 1.062 182 S CB 0.885 64.074 63.200 -0.020 0.000 0.978 182 S HN 0.328 nan 8.310 nan 0.000 0.489 183 P HA 0.003 nan 4.420 nan 0.000 0.260 183 P C -0.751 176.519 177.300 -0.051 0.000 1.172 183 P CA 0.151 63.225 63.100 -0.043 0.000 0.760 183 P CB 0.218 31.884 31.700 -0.057 0.000 0.773 184 L N 3.602 124.793 121.223 -0.053 0.000 2.349 184 L HA 0.311 4.817 4.340 0.276 0.000 0.275 184 L C 1.037 177.865 176.870 -0.070 0.000 1.115 184 L CA 0.105 54.913 54.840 -0.053 0.000 0.820 184 L CB 0.572 42.599 42.059 -0.053 0.000 1.135 184 L HN 0.457 nan 8.230 nan 0.000 0.445 185 T N 0.213 114.732 114.554 -0.059 0.000 2.881 185 T HA 0.672 5.188 4.350 0.276 0.000 0.290 185 T C -0.608 174.073 174.700 -0.032 0.000 1.000 185 T CA -0.736 61.325 62.100 -0.064 0.000 0.978 185 T CB 1.855 70.680 68.868 -0.073 0.000 0.997 185 T HN 0.161 nan 8.240 nan 0.000 0.443 186 V N 3.481 123.379 119.914 -0.027 0.000 2.531 186 V HA 0.536 4.822 4.120 0.276 0.000 0.301 186 V C -0.204 175.941 176.094 0.086 0.000 1.034 186 V CA -0.883 61.435 62.300 0.030 0.000 0.865 186 V CB 1.571 33.415 31.823 0.036 0.000 0.995 186 V HN 1.067 nan 8.190 nan 0.000 0.424 187 E N 3.405 123.688 120.200 0.138 0.000 2.195 187 E HA 0.556 5.072 4.350 0.276 0.000 0.271 187 E C -1.524 175.270 176.600 0.322 0.000 0.923 187 E CA -0.886 55.649 56.400 0.225 0.000 0.790 187 E CB 2.468 32.257 29.700 0.148 0.000 1.155 187 E HN 0.603 nan 8.360 nan 0.000 0.402 188 W N 2.873 124.310 121.300 0.228 0.000 2.600 188 W HA 0.435 5.261 4.660 0.277 0.000 0.325 188 W C -1.243 175.413 176.519 0.228 0.000 1.034 188 W CA -0.791 56.678 57.345 0.207 0.000 1.226 188 W CB 1.481 31.069 29.460 0.213 0.000 1.379 188 W HN 0.467 nan 8.180 nan 0.000 0.466 189 R N 4.541 124.733 120.500 -0.514 0.000 2.346 189 R HA 0.729 5.235 4.340 0.276 0.000 0.311 189 R C 0.296 175.994 176.300 -1.002 0.000 0.983 189 R CA -0.510 55.299 56.100 -0.484 0.000 0.880 189 R CB 1.231 31.366 30.300 -0.275 0.000 1.100 189 R HN 0.476 nan 8.270 nan 0.000 0.453 190 A N 0.000 122.447 122.820 -0.621 0.000 2.254 190 A HA 0.000 4.486 4.320 0.276 0.000 0.244 190 A CA 0.000 51.694 52.037 -0.571 0.000 0.836 190 A CB 0.000 19.001 19.000 0.002 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486