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 2zf3_1_F DATA FIRST_RESID 5 DATA SEQUENCE EPPLLPARWS SAYVSYWSPM LPDDQLTSGY CWFDYERDIC RIDGLFNPWS DATA SEQUENCE ERDTGYRLWM SEVGNAASGR TWKQKVAYGR ERTALGEQLC ERPLDDETGX DATA SEQUENCE XAELFLPRDV LRRLGARHIG RRVVLGREAD GWRYQRXXKG PSTLYLDAAS DATA SEQUENCE GTPLRMVTGD EASRASLRDF PNVSEAEIPD AVFAA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.523 176.600 -0.128 0.000 1.382 5 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 5 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 6 P HA 0.203 nan 4.420 nan 0.000 0.268 6 P C -2.474 174.491 177.300 -0.559 0.000 1.205 6 P CA -0.895 61.759 63.100 -0.743 0.000 0.771 6 P CB 0.033 31.317 31.700 -0.693 0.000 0.858 7 P HA 0.125 nan 4.420 nan 0.000 0.276 7 P C -0.584 176.486 177.300 -0.385 0.000 1.244 7 P CA -0.424 62.442 63.100 -0.390 0.000 0.801 7 P CB 0.571 32.084 31.700 -0.312 0.000 1.006 8 L N 1.764 122.819 121.223 -0.280 0.000 2.467 8 L HA 0.070 4.414 4.340 0.006 0.000 0.270 8 L C 1.004 177.709 176.870 -0.275 0.000 1.205 8 L CA -0.036 54.638 54.840 -0.277 0.000 0.828 8 L CB -1.023 40.911 42.059 -0.209 0.000 1.101 8 L HN 0.272 nan 8.230 nan 0.000 0.479 9 L N 3.706 124.742 121.223 -0.311 0.000 2.479 9 L HA 0.199 4.543 4.340 0.006 0.000 0.270 9 L C -1.840 174.965 176.870 -0.109 0.000 1.236 9 L CA -0.960 53.716 54.840 -0.273 0.000 0.823 9 L CB -0.743 41.151 42.059 -0.276 0.000 1.098 9 L HN 0.522 nan 8.230 nan 0.000 0.500 10 P HA 0.075 nan 4.420 nan 0.000 0.272 10 P C -0.227 177.274 177.300 0.336 0.000 1.223 10 P CA -0.119 63.036 63.100 0.091 0.000 0.784 10 P CB 0.484 32.224 31.700 0.066 0.000 0.923 11 A N 3.367 126.342 122.820 0.259 0.000 1.978 11 A HA -0.145 4.178 4.320 0.006 0.000 0.220 11 A C 0.797 178.591 177.584 0.350 0.000 1.170 11 A CA 1.335 53.563 52.037 0.317 0.000 0.636 11 A CB -0.571 18.533 19.000 0.173 0.000 0.810 11 A HN 0.668 nan 8.150 nan 0.000 0.448 12 R N -1.127 119.555 120.500 0.304 0.000 2.508 12 R HA 0.479 4.823 4.340 0.006 0.000 0.283 12 R C -1.468 175.030 176.300 0.330 0.000 1.120 12 R CA -0.680 55.551 56.100 0.218 0.000 0.958 12 R CB 0.535 30.928 30.300 0.155 0.000 1.215 12 R HN 0.631 nan 8.270 nan 0.000 0.427 13 W N 0.955 122.300 121.300 0.075 0.000 3.217 13 W HA 0.627 5.291 4.660 0.006 0.000 0.323 13 W C -1.621 174.958 176.519 0.100 0.000 1.216 13 W CA -1.098 56.285 57.345 0.062 0.000 1.194 13 W CB 1.348 30.801 29.460 -0.011 0.000 1.397 13 W HN 0.750 nan 8.180 nan 0.000 0.537 14 S N 1.170 116.940 115.700 0.117 0.000 2.564 14 S HA 0.819 5.293 4.470 0.006 0.000 0.274 14 S C -1.181 173.336 174.600 -0.139 0.000 1.124 14 S CA -0.769 57.322 58.200 -0.181 0.000 0.869 14 S CB 2.319 65.406 63.200 -0.188 0.000 1.105 14 S HN 0.866 nan 8.310 nan 0.000 0.472 15 S N -0.082 115.258 115.700 -0.600 0.000 2.578 15 S HA 0.695 5.169 4.470 0.006 0.000 0.272 15 S C -0.693 173.300 174.600 -1.012 0.000 1.145 15 S CA -0.271 57.663 58.200 -0.442 0.000 0.835 15 S CB 1.014 64.341 63.200 0.212 0.000 1.104 15 S HN 1.749 nan 8.310 nan 0.000 0.458 16 A N 2.030 124.585 122.820 -0.441 0.000 2.466 16 A HA 0.581 4.905 4.320 0.006 0.000 0.238 16 A C -0.662 176.966 177.584 0.074 0.000 1.074 16 A CA 0.269 52.253 52.037 -0.088 0.000 0.774 16 A CB -0.340 18.725 19.000 0.109 0.000 1.015 16 A HN 1.405 nan 8.150 nan 0.000 0.498 17 Y N -0.854 119.403 120.300 -0.072 0.000 2.477 17 Y HA 0.688 5.241 4.550 0.005 0.000 0.347 17 Y C -1.032 174.787 175.900 -0.134 0.000 0.981 17 Y CA -1.747 56.244 58.100 -0.181 0.000 1.033 17 Y CB 1.064 39.428 38.460 -0.160 0.000 1.245 17 Y HN 0.353 nan 8.280 nan 0.000 0.455 18 V N 3.344 123.135 119.914 -0.206 0.000 2.483 18 V HA 0.569 4.692 4.120 0.006 0.000 0.297 18 V C -0.709 175.386 176.094 0.002 0.000 1.027 18 V CA -0.601 61.619 62.300 -0.134 0.000 0.855 18 V CB 1.531 33.320 31.823 -0.057 0.000 0.995 18 V HN 0.917 nan 8.190 nan 0.000 0.424 19 S N 4.730 120.449 115.700 0.032 0.000 2.482 19 S HA 0.923 5.397 4.470 0.006 0.000 0.303 19 S C -1.019 173.682 174.600 0.168 0.000 1.091 19 S CA -0.590 57.627 58.200 0.028 0.000 1.057 19 S CB 1.523 64.737 63.200 0.024 0.000 1.031 19 S HN 0.805 nan 8.310 nan 0.000 0.485 20 Y N -1.132 119.058 120.300 -0.183 0.000 2.914 20 Y HA 0.849 5.402 4.550 0.006 0.000 0.327 20 Y C -2.367 173.328 175.900 -0.342 0.000 1.440 20 Y CA -1.933 56.129 58.100 -0.063 0.000 1.086 20 Y CB 0.581 39.045 38.460 0.006 0.000 1.544 20 Y HN 0.583 nan 8.280 nan 0.000 0.442 21 W N 0.097 121.469 121.300 0.120 0.000 3.033 21 W HA 0.699 5.362 4.660 0.005 0.000 0.336 21 W C -0.875 175.691 176.519 0.078 0.000 1.173 21 W CA -0.823 56.535 57.345 0.023 0.000 1.185 21 W CB 2.374 31.860 29.460 0.045 0.000 1.425 21 W HN 0.583 nan 8.180 nan 0.000 0.536 22 S N 3.607 119.456 115.700 0.248 0.000 2.605 22 S HA 0.631 5.105 4.470 0.006 0.000 0.308 22 S C -2.516 172.188 174.600 0.174 0.000 1.113 22 S CA -1.698 56.611 58.200 0.182 0.000 1.049 22 S CB 1.001 64.262 63.200 0.101 0.000 1.001 22 S HN 0.161 nan 8.310 nan 0.000 0.480 23 P HA 0.270 nan 4.420 nan 0.000 0.277 23 P C -0.593 176.804 177.300 0.162 0.000 1.271 23 P CA -0.689 62.488 63.100 0.129 0.000 0.795 23 P CB 0.458 32.206 31.700 0.080 0.000 1.101 24 M N 1.148 120.832 119.600 0.141 0.000 2.201 24 M HA 0.248 4.732 4.480 0.006 0.000 0.345 24 M C 0.073 176.411 176.300 0.064 0.000 1.352 24 M CA -0.019 55.361 55.300 0.135 0.000 1.218 24 M CB -1.004 31.674 32.600 0.130 0.000 1.512 24 M HN 0.243 nan 8.290 nan 0.000 0.447 25 L N 5.115 126.353 121.223 0.025 0.000 2.421 25 L HA 0.277 4.620 4.340 0.006 0.000 0.263 25 L C -1.062 175.795 176.870 -0.022 0.000 1.122 25 L CA -1.770 53.062 54.840 -0.014 0.000 0.804 25 L CB 0.042 42.069 42.059 -0.053 0.000 1.150 25 L HN 0.374 nan 8.230 nan 0.000 0.457 26 P HA -0.215 nan 4.420 nan 0.000 0.219 26 P C 0.442 177.730 177.300 -0.021 0.000 1.158 26 P CA 1.485 64.576 63.100 -0.016 0.000 0.895 26 P CB 0.123 31.811 31.700 -0.020 0.000 0.792 27 D N -1.674 118.697 120.400 -0.049 0.000 2.339 27 D HA 0.022 4.665 4.640 0.006 0.000 0.217 27 D C 0.010 176.269 176.300 -0.068 0.000 1.050 27 D CA 0.361 54.329 54.000 -0.053 0.000 0.856 27 D CB -0.291 40.466 40.800 -0.073 0.000 0.922 27 D HN 0.200 nan 8.370 nan 0.000 0.518 28 D N 1.646 121.996 120.400 -0.083 0.000 2.414 28 D HA 0.107 4.751 4.640 0.006 0.000 0.242 28 D C 0.599 176.938 176.300 0.065 0.000 1.129 28 D CA 0.347 54.290 54.000 -0.095 0.000 0.885 28 D CB 0.964 41.722 40.800 -0.069 0.000 1.198 28 D HN -0.127 nan 8.370 nan 0.000 0.437 29 Q N 0.999 120.897 119.800 0.164 0.000 2.345 29 Q HA 0.438 4.781 4.340 0.006 0.000 0.268 29 Q C -0.739 175.427 176.000 0.276 0.000 1.054 29 Q CA -1.009 54.916 55.803 0.202 0.000 0.835 29 Q CB 2.480 31.335 28.738 0.194 0.000 1.339 29 Q HN 0.292 nan 8.270 nan 0.000 0.447 30 L N 2.219 123.552 121.223 0.182 0.000 2.265 30 L HA 0.534 4.878 4.340 0.006 0.000 0.289 30 L C -0.528 176.399 176.870 0.095 0.000 1.033 30 L CA 0.205 55.133 54.840 0.147 0.000 0.814 30 L CB 1.059 43.155 42.059 0.061 0.000 1.203 30 L HN 0.741 nan 8.230 nan 0.000 0.423 31 T N 0.945 115.547 114.554 0.081 0.000 2.887 31 T HA 0.920 5.273 4.350 0.006 0.000 0.292 31 T C -0.470 174.173 174.700 -0.094 0.000 1.087 31 T CA -0.392 61.720 62.100 0.019 0.000 1.009 31 T CB 1.648 70.548 68.868 0.053 0.000 1.203 31 T HN 0.717 nan 8.240 nan 0.000 0.518 32 S N -0.812 114.792 115.700 -0.160 0.000 2.546 32 S HA 0.949 5.422 4.470 0.006 0.000 0.274 32 S C -0.131 174.248 174.600 -0.370 0.000 1.121 32 S CA -0.392 57.624 58.200 -0.306 0.000 0.887 32 S CB 1.662 64.770 63.200 -0.153 0.000 1.094 32 S HN 1.551 nan 8.310 nan 0.000 0.474 33 G N 0.216 108.624 108.800 -0.655 0.000 2.772 33 G HA2 0.634 4.597 3.960 0.006 0.000 0.284 33 G HA3 0.634 4.597 3.960 0.006 0.000 0.284 33 G C -2.352 172.570 174.900 0.036 0.000 1.217 33 G CA -0.686 44.260 45.100 -0.257 0.000 0.831 33 G HN 0.815 nan 8.290 nan 0.000 0.523 34 Y N -0.672 119.763 120.300 0.225 0.000 2.534 34 Y HA 0.540 5.093 4.550 0.005 0.000 0.345 34 Y C -0.189 175.708 175.900 -0.005 0.000 1.031 34 Y CA -1.021 57.111 58.100 0.053 0.000 1.022 34 Y CB 2.083 40.423 38.460 -0.201 0.000 1.292 34 Y HN 1.016 nan 8.280 nan 0.000 0.459 35 C N 2.134 121.097 119.300 -0.562 0.000 2.994 35 C HA 0.740 5.203 4.460 0.006 0.000 0.305 35 C C -1.795 172.854 174.990 -0.569 0.000 1.251 35 C CA -0.956 57.869 59.018 -0.321 0.000 1.478 35 C CB 1.487 29.154 27.740 -0.122 0.000 1.922 35 C HN 0.866 nan 8.230 nan 0.000 0.472 36 W N 1.291 122.421 121.300 -0.284 0.000 2.883 36 W HA 0.629 5.292 4.660 0.005 0.000 0.335 36 W C -1.786 174.383 176.519 -0.582 0.000 1.083 36 W CA -0.644 56.545 57.345 -0.261 0.000 1.233 36 W CB 2.147 31.553 29.460 -0.091 0.000 1.412 36 W HN 0.615 nan 8.180 nan 0.000 0.490 37 F N 2.119 121.800 119.950 -0.448 0.000 2.539 37 F HA 0.172 4.703 4.527 0.006 0.000 0.328 37 F C -0.033 175.406 175.800 -0.602 0.000 1.148 37 F CA -0.642 56.922 58.000 -0.727 0.000 0.940 37 F CB 1.491 39.686 39.000 -1.342 0.000 1.194 37 F HN 0.031 nan 8.300 nan 0.000 0.438 38 D N 3.093 123.264 120.400 -0.381 0.000 2.446 38 D HA 0.165 4.808 4.640 0.006 0.000 0.251 38 D C 0.132 176.282 176.300 -0.250 0.000 1.137 38 D CA -0.272 53.581 54.000 -0.245 0.000 0.890 38 D CB 0.521 41.239 40.800 -0.138 0.000 1.071 38 D HN 0.388 nan 8.370 nan 0.000 0.528 39 Y N 1.447 121.776 120.300 0.048 0.000 2.439 39 Y HA -0.021 4.532 4.550 0.005 0.000 0.292 39 Y C 2.135 178.035 175.900 -0.002 0.000 1.130 39 Y CA 0.485 58.604 58.100 0.032 0.000 1.254 39 Y CB 0.066 38.566 38.460 0.065 0.000 1.000 39 Y HN 0.366 nan 8.280 nan 0.000 0.554 40 E N 0.329 120.600 120.200 0.119 0.000 2.106 40 E HA -0.086 4.268 4.350 0.006 0.000 0.192 40 E C 1.922 178.528 176.600 0.011 0.000 0.984 40 E CA 0.958 57.396 56.400 0.064 0.000 0.806 40 E CB -0.022 29.712 29.700 0.057 0.000 0.750 40 E HN 0.221 nan 8.360 nan 0.000 0.458 41 R N 0.071 120.545 120.500 -0.044 0.000 2.297 41 R HA -0.019 4.325 4.340 0.006 0.000 0.197 41 R C -0.089 176.136 176.300 -0.125 0.000 0.943 41 R CA 0.693 56.731 56.100 -0.104 0.000 1.038 41 R CB 0.177 30.363 30.300 -0.189 0.000 0.957 41 R HN 0.078 nan 8.270 nan 0.000 0.484 42 D N 0.367 120.723 120.400 -0.072 0.000 2.699 42 D HA -0.211 4.432 4.640 0.006 0.000 0.239 42 D C -1.100 175.126 176.300 -0.124 0.000 1.136 42 D CA 0.659 54.645 54.000 -0.024 0.000 0.668 42 D CB -1.054 39.749 40.800 0.005 0.000 1.060 42 D HN 0.214 nan 8.370 nan 0.000 0.429 43 I N 0.184 120.572 120.570 -0.302 0.000 2.769 43 I HA 0.620 4.793 4.170 0.006 0.000 0.298 43 I C -0.511 175.240 176.117 -0.610 0.000 1.128 43 I CA -0.365 60.632 61.300 -0.505 0.000 1.031 43 I CB 1.691 39.187 38.000 -0.839 0.000 1.235 43 I HN 0.409 nan 8.210 nan 0.000 0.423 44 C N 4.976 124.014 119.300 -0.437 0.000 3.171 44 C HA 0.919 5.382 4.460 0.006 0.000 0.308 44 C C -0.872 174.047 174.990 -0.117 0.000 1.334 44 C CA -0.914 57.820 59.018 -0.473 0.000 1.473 44 C CB 1.874 29.110 27.740 -0.840 0.000 1.866 44 C HN 1.032 nan 8.230 nan 0.000 0.465 45 R N 0.887 121.358 120.500 -0.049 0.000 2.651 45 R HA 0.836 5.179 4.340 0.006 0.000 0.278 45 R C -2.185 174.200 176.300 0.142 0.000 1.010 45 R CA -0.564 55.622 56.100 0.143 0.000 0.896 45 R CB 1.458 31.878 30.300 0.201 0.000 1.211 45 R HN 0.850 nan 8.270 nan 0.000 0.456 46 I N 2.793 123.447 120.570 0.140 0.000 2.512 46 I HA 0.302 4.476 4.170 0.006 0.000 0.287 46 I C -1.390 174.845 176.117 0.198 0.000 1.069 46 I CA -0.584 60.792 61.300 0.127 0.000 1.056 46 I CB 2.265 40.235 38.000 -0.050 0.000 1.229 46 I HN 0.479 nan 8.210 nan 0.000 0.429 47 D N 4.823 125.441 120.400 0.364 0.000 2.425 47 D HA 0.798 5.441 4.640 0.006 0.000 0.240 47 D C 0.021 176.523 176.300 0.336 0.000 1.080 47 D CA 0.032 54.214 54.000 0.304 0.000 0.836 47 D CB 2.021 43.157 40.800 0.560 0.000 1.125 47 D HN 0.842 nan 8.370 nan 0.000 0.525 48 G N 0.703 109.536 108.800 0.055 0.000 2.338 48 G HA2 0.238 4.202 3.960 0.006 0.000 0.295 48 G HA3 0.238 4.202 3.960 0.006 0.000 0.295 48 G C -1.302 173.635 174.900 0.062 0.000 1.461 48 G CA -1.050 44.163 45.100 0.190 0.000 0.817 48 G HN 0.386 nan 8.290 nan 0.000 0.556 49 L N 0.902 122.273 121.223 0.246 0.000 2.584 49 L HA 0.192 4.535 4.340 0.006 0.000 0.272 49 L C 0.487 177.476 176.870 0.198 0.000 1.195 49 L CA -0.217 54.761 54.840 0.231 0.000 0.920 49 L CB 0.235 42.423 42.059 0.214 0.000 1.173 49 L HN 0.499 nan 8.230 nan 0.000 0.489 50 F N 4.600 124.581 119.950 0.052 0.000 2.538 50 F HA 0.097 4.630 4.527 0.011 0.000 0.371 50 F C 0.558 176.504 175.800 0.243 0.000 1.087 50 F CA 0.272 58.334 58.000 0.103 0.000 1.250 50 F CB 0.316 39.308 39.000 -0.013 0.000 1.110 50 F HN 0.474 nan 8.300 nan 0.000 0.570 51 N N 7.244 125.909 118.700 -0.060 0.000 2.461 51 N HA 0.400 5.144 4.740 0.006 0.000 0.284 51 N C -3.072 172.534 175.510 0.160 0.000 1.049 51 N CA -2.039 51.136 53.050 0.209 0.000 0.889 51 N CB 2.096 40.713 38.487 0.216 0.000 1.365 51 N HN 0.187 nan 8.380 nan 0.000 0.499 52 P HA 0.310 nan 4.420 nan 0.000 0.286 52 P C -0.933 176.754 177.300 0.645 0.000 1.261 52 P CA -0.473 62.927 63.100 0.499 0.000 0.821 52 P CB 1.221 33.121 31.700 0.334 0.000 1.013 53 W N 2.578 124.037 121.300 0.264 0.000 3.042 53 W HA 0.246 4.906 4.660 -0.000 0.000 0.337 53 W C -1.212 175.332 176.519 0.042 0.000 1.086 53 W CA -0.741 56.711 57.345 0.178 0.000 1.236 53 W CB 2.434 32.027 29.460 0.222 0.000 1.381 53 W HN 0.271 nan 8.180 nan 0.000 0.472 54 S N 3.745 119.085 115.700 -0.600 0.000 2.494 54 S HA 0.010 4.484 4.470 0.006 0.000 0.312 54 S C 1.017 175.334 174.600 -0.472 0.000 1.121 54 S CA 0.168 58.103 58.200 -0.441 0.000 1.068 54 S CB 0.666 63.612 63.200 -0.423 0.000 1.141 54 S HN 0.680 nan 8.310 nan 0.000 0.527 55 E N 4.562 124.677 120.200 -0.142 0.000 2.160 55 E HA -0.167 4.186 4.350 0.006 0.000 0.195 55 E C 1.943 178.486 176.600 -0.095 0.000 0.991 55 E CA 0.999 57.374 56.400 -0.042 0.000 0.810 55 E CB 0.078 29.834 29.700 0.092 0.000 0.742 55 E HN 0.687 nan 8.360 nan 0.000 0.466 56 R N 0.216 120.652 120.500 -0.106 0.000 2.096 56 R HA -0.124 4.219 4.340 0.006 0.000 0.235 56 R C 1.568 177.797 176.300 -0.118 0.000 1.127 56 R CA 1.548 57.595 56.100 -0.088 0.000 0.968 56 R CB -0.065 30.185 30.300 -0.083 0.000 0.861 56 R HN 0.219 nan 8.270 nan 0.000 0.440 57 D N -1.144 119.139 120.400 -0.194 0.000 2.271 57 D HA -0.060 4.583 4.640 0.006 0.000 0.206 57 D C 1.771 177.943 176.300 -0.214 0.000 0.967 57 D CA 1.432 55.310 54.000 -0.203 0.000 0.867 57 D CB 0.127 40.773 40.800 -0.257 0.000 0.960 57 D HN 0.329 nan 8.370 nan 0.000 0.509 58 T N -4.044 110.330 114.554 -0.300 0.000 2.990 58 T HA 0.350 4.703 4.350 0.006 0.000 0.249 58 T C 1.725 176.348 174.700 -0.129 0.000 1.039 58 T CA 0.679 62.596 62.100 -0.305 0.000 1.036 58 T CB 0.769 69.240 68.868 -0.661 0.000 0.994 58 T HN 0.143 nan 8.240 nan 0.000 0.489 59 G N 1.326 110.083 108.800 -0.072 0.000 2.157 59 G HA2 -0.163 3.801 3.960 0.006 0.000 0.248 59 G HA3 -0.163 3.801 3.960 0.006 0.000 0.248 59 G C -0.066 174.982 174.900 0.247 0.000 0.979 59 G CA 0.394 45.552 45.100 0.096 0.000 0.650 59 G HN 1.129 nan 8.290 nan 0.000 0.529 60 Y N -2.271 118.163 120.300 0.223 0.000 2.638 60 Y HA 0.835 5.386 4.550 0.002 0.000 0.335 60 Y C -0.282 175.856 175.900 0.398 0.000 1.155 60 Y CA -2.082 56.177 58.100 0.266 0.000 1.046 60 Y CB 0.737 39.328 38.460 0.217 0.000 1.303 60 Y HN 0.075 nan 8.280 nan 0.000 0.460 61 R N 1.819 122.629 120.500 0.516 0.000 2.404 61 R HA 0.519 4.863 4.340 0.006 0.000 0.291 61 R C -1.494 175.051 176.300 0.409 0.000 1.025 61 R CA -1.002 55.367 56.100 0.449 0.000 0.991 61 R CB 2.057 32.557 30.300 0.333 0.000 1.053 61 R HN 0.814 nan 8.270 nan 0.000 0.479 62 L N 3.290 124.545 121.223 0.053 0.000 2.287 62 L HA 0.380 4.723 4.340 0.006 0.000 0.287 62 L C -1.201 175.721 176.870 0.086 0.000 1.022 62 L CA -0.560 54.196 54.840 -0.141 0.000 0.814 62 L CB 1.074 42.488 42.059 -1.075 0.000 1.217 62 L HN 0.624 nan 8.230 nan 0.000 0.420 63 W N 7.574 128.918 121.300 0.075 0.000 2.469 63 W HA 0.670 5.333 4.660 0.005 0.000 0.320 63 W C -0.973 175.574 176.519 0.048 0.000 1.086 63 W CA -0.811 56.600 57.345 0.110 0.000 1.211 63 W CB 1.211 30.784 29.460 0.189 0.000 1.298 63 W HN 0.628 nan 8.180 nan 0.000 0.525 64 M N 5.696 124.685 119.600 -1.018 0.000 2.484 64 M HA 0.394 4.877 4.480 0.006 0.000 0.289 64 M C -1.504 173.988 176.300 -1.348 0.000 1.206 64 M CA -0.491 54.207 55.300 -1.004 0.000 0.892 64 M CB 2.225 34.585 32.600 -0.400 0.000 1.712 64 M HN 0.363 nan 8.290 nan 0.000 0.462 65 S N 2.904 118.007 115.700 -0.995 0.000 2.498 65 S HA 0.560 5.034 4.470 0.006 0.000 0.317 65 S C -1.470 173.025 174.600 -0.176 0.000 1.090 65 S CA -0.532 57.437 58.200 -0.386 0.000 1.089 65 S CB 0.939 64.113 63.200 -0.044 0.000 0.997 65 S HN 0.752 nan 8.310 nan 0.000 0.470 66 E N 2.740 122.926 120.200 -0.023 0.000 2.222 66 E HA 0.643 4.996 4.350 0.006 0.000 0.267 66 E C -1.339 175.377 176.600 0.193 0.000 0.884 66 E CA -1.091 55.340 56.400 0.051 0.000 0.764 66 E CB 2.113 31.825 29.700 0.019 0.000 1.169 66 E HN 0.356 nan 8.360 nan 0.000 0.413 67 V N 1.508 121.622 119.914 0.335 0.000 2.638 67 V HA 0.849 4.973 4.120 0.006 0.000 0.306 67 V C 0.222 176.430 176.094 0.190 0.000 1.052 67 V CA -0.443 62.009 62.300 0.252 0.000 0.885 67 V CB 1.550 33.523 31.823 0.250 0.000 0.999 67 V HN 0.912 nan 8.190 nan 0.000 0.424 68 G N 2.642 111.490 108.800 0.079 0.000 2.494 68 G HA2 0.232 4.195 3.960 0.006 0.000 0.308 68 G HA3 0.232 4.195 3.960 0.006 0.000 0.308 68 G C -1.228 173.668 174.900 -0.007 0.000 1.263 68 G CA -0.741 44.389 45.100 0.050 0.000 0.840 68 G HN 0.538 nan 8.290 nan 0.000 0.479 69 N N 0.896 119.613 118.700 0.027 0.000 2.440 69 N HA 0.267 5.011 4.740 0.006 0.000 0.265 69 N C 1.377 176.956 175.510 0.115 0.000 1.239 69 N CA 0.598 53.674 53.050 0.043 0.000 0.909 69 N CB 1.545 40.068 38.487 0.061 0.000 1.066 69 N HN 0.650 nan 8.380 nan 0.000 0.474 70 A N 4.113 127.002 122.820 0.115 0.000 1.968 70 A HA 0.022 4.345 4.320 0.006 0.000 0.217 70 A C 2.008 179.802 177.584 0.349 0.000 1.169 70 A CA 1.473 53.665 52.037 0.259 0.000 0.638 70 A CB -0.374 18.788 19.000 0.269 0.000 0.812 70 A HN 0.756 nan 8.150 nan 0.000 0.446 71 A N 0.009 122.984 122.820 0.258 0.000 1.898 71 A HA 0.013 4.337 4.320 0.006 0.000 0.214 71 A C 2.455 180.257 177.584 0.363 0.000 1.183 71 A CA 2.043 54.213 52.037 0.222 0.000 0.622 71 A CB -0.615 18.459 19.000 0.123 0.000 0.824 71 A HN 0.905 nan 8.150 nan 0.000 0.444 72 S N -2.510 113.369 115.700 0.298 0.000 2.470 72 S HA 0.379 4.853 4.470 0.006 0.000 0.222 72 S C 1.548 176.208 174.600 0.099 0.000 1.024 72 S CA 1.262 59.591 58.200 0.214 0.000 0.931 72 S CB 0.004 63.259 63.200 0.093 0.000 0.791 72 S HN 1.901 nan 8.310 nan 0.000 0.513 73 G N 1.569 110.495 108.800 0.211 0.000 2.176 73 G HA2 -0.279 3.685 3.960 0.006 0.000 0.253 73 G HA3 -0.279 3.685 3.960 0.006 0.000 0.253 73 G C 0.131 175.034 174.900 0.006 0.000 0.979 73 G CA 0.158 45.292 45.100 0.058 0.000 0.641 73 G HN 0.699 nan 8.290 nan 0.000 0.530 74 R N 1.680 122.192 120.500 0.020 0.000 2.370 74 R HA 0.431 4.775 4.340 0.006 0.000 0.309 74 R C 0.144 176.479 176.300 0.059 0.000 1.059 74 R CA 1.108 57.222 56.100 0.025 0.000 0.981 74 R CB 0.013 30.328 30.300 0.025 0.000 0.972 74 R HN 0.446 nan 8.270 nan 0.000 0.437 75 T N 1.131 115.725 114.554 0.067 0.000 2.907 75 T HA 0.337 4.690 4.350 0.006 0.000 0.292 75 T C -0.756 174.029 174.700 0.140 0.000 1.043 75 T CA -0.899 61.266 62.100 0.108 0.000 1.003 75 T CB 1.319 70.242 68.868 0.091 0.000 1.084 75 T HN 0.698 nan 8.240 nan 0.000 0.483 76 W N 2.271 123.568 121.300 -0.005 0.000 2.316 76 W HA 0.603 5.267 4.660 0.007 0.000 0.321 76 W C -0.800 175.711 176.519 -0.013 0.000 1.203 76 W CA -0.593 56.748 57.345 -0.007 0.000 1.214 76 W CB 0.762 30.219 29.460 -0.005 0.000 1.169 76 W HN 0.689 nan 8.180 nan 0.000 0.561 77 K N 5.126 124.971 120.400 -0.926 0.000 2.426 77 K HA 0.162 4.485 4.320 0.006 0.000 0.254 77 K C -0.946 174.893 176.600 -1.270 0.000 0.936 77 K CA -0.947 54.814 56.287 -0.877 0.000 0.801 77 K CB 2.127 34.358 32.500 -0.447 0.000 1.139 77 K HN 0.494 nan 8.250 nan 0.000 0.424 78 Q N 3.507 122.620 119.800 -1.144 0.000 2.278 78 Q HA 0.229 4.572 4.340 0.006 0.000 0.257 78 Q C -1.202 174.603 176.000 -0.326 0.000 0.928 78 Q CA -0.358 55.074 55.803 -0.618 0.000 0.932 78 Q CB 0.924 29.528 28.738 -0.223 0.000 1.221 78 Q HN 0.426 nan 8.270 nan 0.000 0.434 79 K N 2.486 122.775 120.400 -0.185 0.000 2.378 79 K HA 0.591 4.914 4.320 0.006 0.000 0.252 79 K C -1.462 175.148 176.600 0.017 0.000 0.931 79 K CA -0.779 55.430 56.287 -0.129 0.000 0.794 79 K CB 2.394 34.768 32.500 -0.210 0.000 1.181 79 K HN 0.332 nan 8.250 nan 0.000 0.425 80 V N 1.792 121.793 119.914 0.145 0.000 2.577 80 V HA 0.483 4.606 4.120 0.006 0.000 0.303 80 V C -0.729 175.360 176.094 -0.009 0.000 1.042 80 V CA -0.958 61.395 62.300 0.088 0.000 0.872 80 V CB 1.705 33.662 31.823 0.224 0.000 0.998 80 V HN 0.918 nan 8.190 nan 0.000 0.423 81 A N 4.453 127.121 122.820 -0.254 0.000 2.290 81 A HA 0.776 5.100 4.320 0.006 0.000 0.310 81 A C -1.230 176.179 177.584 -0.291 0.000 1.202 81 A CA -0.219 51.636 52.037 -0.303 0.000 0.837 81 A CB 0.242 18.791 19.000 -0.752 0.000 1.139 81 A HN 0.759 nan 8.150 nan 0.000 0.509 82 Y N 1.688 122.053 120.300 0.107 0.000 2.478 82 Y HA 0.497 5.052 4.550 0.007 0.000 0.329 82 Y C 0.996 177.007 175.900 0.184 0.000 0.967 82 Y CA -0.027 58.143 58.100 0.116 0.000 1.255 82 Y CB 1.850 40.379 38.460 0.115 0.000 1.103 82 Y HN 0.811 nan 8.280 nan 0.000 0.497 83 G N 3.108 112.041 108.800 0.222 0.000 2.417 83 G HA2 0.630 4.593 3.960 0.006 0.000 0.334 83 G HA3 0.630 4.593 3.960 0.006 0.000 0.334 83 G C -0.763 174.236 174.900 0.165 0.000 1.150 83 G CA -1.059 44.175 45.100 0.223 0.000 0.923 83 G HN 0.533 nan 8.290 nan 0.000 0.485 84 R N 0.063 120.650 120.500 0.145 0.000 2.459 84 R HA 0.478 4.822 4.340 0.006 0.000 0.281 84 R C 0.011 176.359 176.300 0.080 0.000 1.050 84 R CA -0.369 55.794 56.100 0.106 0.000 1.055 84 R CB 1.227 31.582 30.300 0.092 0.000 1.045 84 R HN 0.806 nan 8.270 nan 0.000 0.495 85 E N 1.314 121.553 120.200 0.064 0.000 2.413 85 E HA 0.410 4.764 4.350 0.006 0.000 0.277 85 E C -1.060 175.564 176.600 0.039 0.000 0.958 85 E CA -1.191 55.238 56.400 0.048 0.000 0.779 85 E CB 1.288 31.014 29.700 0.042 0.000 1.278 85 E HN 0.093 nan 8.360 nan 0.000 0.456 86 R N 0.532 121.051 120.500 0.031 0.000 2.500 86 R HA 0.680 5.024 4.340 0.006 0.000 0.275 86 R C -0.612 175.702 176.300 0.022 0.000 1.051 86 R CA -0.265 55.850 56.100 0.026 0.000 1.088 86 R CB 1.387 31.700 30.300 0.022 0.000 1.063 86 R HN 0.786 nan 8.270 nan 0.000 0.511 87 T N -0.882 113.684 114.554 0.019 0.000 2.711 87 T HA 0.368 4.721 4.350 0.006 0.000 0.302 87 T C 0.641 175.350 174.700 0.014 0.000 1.373 87 T CA -0.160 61.950 62.100 0.016 0.000 1.000 87 T CB 1.300 70.178 68.868 0.017 0.000 1.483 87 T HN 0.362 nan 8.240 nan 0.000 0.499 88 A N 0.261 123.088 122.820 0.012 0.000 2.019 88 A HA 0.029 4.353 4.320 0.006 0.000 0.219 88 A C 1.893 179.483 177.584 0.010 0.000 1.164 88 A CA 1.272 53.315 52.037 0.010 0.000 0.644 88 A CB -0.655 18.350 19.000 0.008 0.000 0.805 88 A HN 0.580 nan 8.150 nan 0.000 0.449 89 L N -2.047 119.183 121.223 0.012 0.000 2.395 89 L HA 0.143 4.486 4.340 0.006 0.000 0.218 89 L C 1.626 178.504 176.870 0.014 0.000 1.130 89 L CA 1.715 56.563 54.840 0.012 0.000 0.826 89 L CB -1.418 40.649 42.059 0.013 0.000 0.941 89 L HN 0.649 nan 8.230 nan 0.000 0.451 90 G N -0.388 108.421 108.800 0.015 0.000 2.460 90 G HA2 -0.150 3.814 3.960 0.006 0.000 0.208 90 G HA3 -0.150 3.814 3.960 0.006 0.000 0.208 90 G C -0.360 174.553 174.900 0.022 0.000 1.185 90 G CA -0.593 44.517 45.100 0.017 0.000 1.262 90 G HN 0.217 nan 8.290 nan 0.000 0.522 91 E N 0.989 121.204 120.200 0.025 0.000 2.191 91 E HA 0.639 4.993 4.350 0.006 0.000 0.274 91 E C -0.466 176.155 176.600 0.036 0.000 0.948 91 E CA -0.354 56.065 56.400 0.032 0.000 0.802 91 E CB 1.700 31.421 29.700 0.036 0.000 1.137 91 E HN 0.469 nan 8.360 nan 0.000 0.397 92 Q N 1.434 121.260 119.800 0.043 0.000 2.451 92 Q HA 0.492 4.835 4.340 0.006 0.000 0.281 92 Q C -0.944 175.098 176.000 0.070 0.000 1.099 92 Q CA -0.856 54.977 55.803 0.049 0.000 0.806 92 Q CB 2.198 30.960 28.738 0.041 0.000 1.419 92 Q HN 0.353 nan 8.270 nan 0.000 0.427 93 L N 1.205 122.483 121.223 0.091 0.000 2.325 93 L HA 0.549 4.893 4.340 0.006 0.000 0.279 93 L C -0.411 176.531 176.870 0.120 0.000 1.054 93 L CA -0.906 54.017 54.840 0.139 0.000 0.804 93 L CB 0.851 43.035 42.059 0.208 0.000 1.200 93 L HN 0.738 nan 8.230 nan 0.000 0.436 94 C N 0.787 120.144 119.300 0.094 0.000 2.369 94 C HA 0.714 5.177 4.460 0.006 0.000 0.322 94 C C -0.159 174.782 174.990 -0.082 0.000 1.258 94 C CA -1.090 57.938 59.018 0.017 0.000 1.487 94 C CB 0.228 27.971 27.740 0.005 0.000 2.165 94 C HN 0.845 nan 8.230 nan 0.000 0.483 95 E N 2.325 122.402 120.200 -0.205 0.000 2.248 95 E HA 0.795 5.149 4.350 0.006 0.000 0.272 95 E C -0.364 176.036 176.600 -0.333 0.000 1.008 95 E CA -0.575 55.510 56.400 -0.526 0.000 0.856 95 E CB 0.804 30.015 29.700 -0.815 0.000 1.120 95 E HN 0.902 nan 8.360 nan 0.000 0.397 96 R N 0.320 120.602 120.500 -0.362 0.000 2.566 96 R HA 0.442 4.785 4.340 0.006 0.000 0.271 96 R C -3.006 173.158 176.300 -0.226 0.000 1.071 96 R CA -2.186 53.771 56.100 -0.238 0.000 0.915 96 R CB 1.369 31.557 30.300 -0.186 0.000 1.228 96 R HN 0.390 nan 8.270 nan 0.000 0.449 97 P HA 0.058 nan 4.420 nan 0.000 0.268 97 P C -0.593 176.632 177.300 -0.124 0.000 1.204 97 P CA -0.376 62.661 63.100 -0.105 0.000 0.768 97 P CB 0.626 32.293 31.700 -0.054 0.000 0.842 98 L N 2.370 123.514 121.223 -0.131 0.000 2.578 98 L HA 0.391 4.734 4.340 0.006 0.000 0.259 98 L C 0.952 177.763 176.870 -0.097 0.000 1.082 98 L CA -0.485 54.275 54.840 -0.134 0.000 0.843 98 L CB -0.379 41.576 42.059 -0.174 0.000 1.535 98 L HN 0.324 nan 8.230 nan 0.000 0.510 99 D N 0.313 120.660 120.400 -0.089 0.000 2.399 99 D HA 0.041 4.685 4.640 0.006 0.000 0.241 99 D C -0.889 175.333 176.300 -0.130 0.000 1.133 99 D CA 0.069 54.023 54.000 -0.077 0.000 0.890 99 D CB 0.758 41.525 40.800 -0.054 0.000 1.201 99 D HN 0.306 nan 8.370 nan 0.000 0.432 100 D N 1.729 122.061 120.400 -0.112 0.000 2.456 100 D HA 0.110 4.753 4.640 0.006 0.000 0.219 100 D C 0.470 176.655 176.300 -0.192 0.000 1.126 100 D CA -0.154 53.708 54.000 -0.231 0.000 0.890 100 D CB 0.503 41.275 40.800 -0.048 0.000 1.025 100 D HN 0.355 nan 8.370 nan 0.000 0.511 101 E N -0.050 119.992 120.200 -0.262 0.000 2.299 101 E HA 0.583 4.937 4.350 0.006 0.000 0.260 101 E C -0.343 176.185 176.600 -0.120 0.000 0.944 101 E CA -0.859 55.462 56.400 -0.131 0.000 0.815 101 E CB 1.614 31.256 29.700 -0.097 0.000 1.252 101 E HN 0.077 nan 8.360 nan 0.000 0.418 102 T N -0.898 113.644 114.554 -0.020 0.000 2.862 102 T HA 0.700 5.054 4.350 0.006 0.000 0.276 102 T C -0.089 174.604 174.700 -0.012 0.000 0.974 102 T CA 0.367 62.475 62.100 0.013 0.000 0.966 102 T CB 0.928 69.827 68.868 0.050 0.000 1.072 102 T HN 0.757 nan 8.240 nan 0.000 0.538 107 E N 0.165 120.503 120.200 0.231 0.000 2.072 107 E HA -0.079 4.274 4.350 0.006 0.000 0.191 107 E C -0.207 176.392 176.600 -0.001 0.000 0.985 107 E CA 1.165 57.525 56.400 -0.066 0.000 0.801 107 E CB -0.013 29.477 29.700 -0.351 0.000 0.750 107 E HN 0.498 nan 8.360 nan 0.000 0.452 108 L N 0.410 121.684 121.223 0.084 0.000 2.346 108 L HA 0.342 4.685 4.340 0.006 0.000 0.276 108 L C -1.093 176.016 176.870 0.399 0.000 1.006 108 L CA -0.463 54.501 54.840 0.205 0.000 0.817 108 L CB 1.629 43.817 42.059 0.214 0.000 1.272 108 L HN 0.014 nan 8.230 nan 0.000 0.421 109 F N 5.578 125.650 119.950 0.204 0.000 2.577 109 F HA 0.613 5.145 4.527 0.008 0.000 0.344 109 F C -1.432 174.480 175.800 0.187 0.000 1.145 109 F CA -0.856 57.273 58.000 0.215 0.000 0.996 109 F CB 1.072 40.165 39.000 0.155 0.000 1.248 109 F HN 0.168 nan 8.300 nan 0.000 0.447 110 L N 8.512 129.683 121.223 -0.086 0.000 2.480 110 L HA 0.452 4.796 4.340 0.006 0.000 0.253 110 L C -2.415 174.331 176.870 -0.207 0.000 1.324 110 L CA -2.188 52.511 54.840 -0.235 0.000 0.916 110 L CB 0.829 42.746 42.059 -0.237 0.000 1.160 110 L HN 0.338 nan 8.230 nan 0.000 0.503 111 P HA 0.167 nan 4.420 nan 0.000 0.269 111 P C 0.870 177.882 177.300 -0.480 0.000 1.209 111 P CA -0.156 62.735 63.100 -0.349 0.000 0.776 111 P CB 0.906 32.358 31.700 -0.412 0.000 0.876 112 R N 2.327 122.351 120.500 -0.794 0.000 2.105 112 R HA -0.171 4.173 4.340 0.006 0.000 0.239 112 R C 0.827 176.808 176.300 -0.531 0.000 1.135 112 R CA 1.972 57.479 56.100 -0.988 0.000 0.967 112 R CB -0.287 29.327 30.300 -1.143 0.000 0.861 112 R HN 0.572 nan 8.270 nan 0.000 0.442 113 D N -0.128 120.027 120.400 -0.409 0.000 2.358 113 D HA -0.066 4.577 4.640 0.006 0.000 0.224 113 D C 1.477 177.575 176.300 -0.335 0.000 1.123 113 D CA -0.032 53.774 54.000 -0.323 0.000 0.833 113 D CB 0.064 40.720 40.800 -0.240 0.000 0.946 113 D HN 0.057 nan 8.370 nan 0.000 0.505 114 V N 0.573 120.254 119.914 -0.388 0.000 2.324 114 V HA -0.288 3.835 4.120 0.006 0.000 0.250 114 V C 2.218 178.008 176.094 -0.507 0.000 1.060 114 V CA 1.699 63.734 62.300 -0.442 0.000 1.042 114 V CB -0.294 31.253 31.823 -0.460 0.000 0.650 114 V HN 0.303 nan 8.190 nan 0.000 0.450 115 L N -0.738 120.215 121.223 -0.449 0.000 2.109 115 L HA -0.111 4.233 4.340 0.006 0.000 0.207 115 L C 2.795 179.466 176.870 -0.332 0.000 1.086 115 L CA 1.719 56.311 54.840 -0.413 0.000 0.760 115 L CB -0.662 41.109 42.059 -0.480 0.000 0.910 115 L HN 0.257 nan 8.230 nan 0.000 0.437 116 R N -0.117 120.195 120.500 -0.313 0.000 2.073 116 R HA -0.112 4.231 4.340 0.006 0.000 0.229 116 R C 2.406 178.599 176.300 -0.179 0.000 1.120 116 R CA 1.052 57.015 56.100 -0.228 0.000 0.967 116 R CB -0.266 29.907 30.300 -0.211 0.000 0.862 116 R HN 0.241 nan 8.270 nan 0.000 0.436 117 R N 0.465 120.844 120.500 -0.201 0.000 2.119 117 R HA 0.028 4.372 4.340 0.006 0.000 0.222 117 R C 1.546 177.754 176.300 -0.152 0.000 1.088 117 R CA 0.724 56.730 56.100 -0.156 0.000 0.984 117 R CB 0.206 30.413 30.300 -0.154 0.000 0.884 117 R HN 0.097 nan 8.270 nan 0.000 0.447 118 L N 0.270 121.350 121.223 -0.239 0.000 2.591 118 L HA 0.209 4.553 4.340 0.006 0.000 0.228 118 L C 0.674 177.488 176.870 -0.093 0.000 1.133 118 L CA 1.163 55.870 54.840 -0.221 0.000 0.880 118 L CB -0.267 41.471 42.059 -0.536 0.000 1.033 118 L HN 0.544 nan 8.230 nan 0.000 0.450 119 G N 1.149 109.900 108.800 -0.083 0.000 2.272 119 G HA2 -0.246 3.718 3.960 0.006 0.000 0.280 119 G HA3 -0.246 3.718 3.960 0.006 0.000 0.280 119 G C 0.580 175.528 174.900 0.079 0.000 1.067 119 G CA 0.311 45.409 45.100 -0.002 0.000 0.902 119 G HN 0.593 nan 8.290 nan 0.000 0.500 120 A N -0.040 122.834 122.820 0.090 0.000 2.462 120 A HA 0.628 4.952 4.320 0.006 0.000 0.243 120 A C 0.894 178.699 177.584 0.368 0.000 1.076 120 A CA 0.442 52.639 52.037 0.266 0.000 0.773 120 A CB 0.395 19.573 19.000 0.297 0.000 1.010 120 A HN 0.797 nan 8.150 nan 0.000 0.493 121 R N 1.548 122.237 120.500 0.315 0.000 2.460 121 R HA 0.194 4.537 4.340 0.006 0.000 0.303 121 R C -0.558 175.771 176.300 0.050 0.000 0.968 121 R CA -0.576 55.656 56.100 0.220 0.000 0.889 121 R CB 0.582 30.935 30.300 0.088 0.000 1.123 121 R HN 0.985 nan 8.270 nan 0.000 0.455 122 H N 6.304 125.173 119.070 -0.335 0.000 3.026 122 H HA 0.044 4.603 4.556 0.006 0.000 0.289 122 H C 0.325 175.385 175.328 -0.447 0.000 1.022 122 H CA 0.467 55.988 56.048 -0.879 0.000 1.477 122 H CB 0.331 29.507 29.762 -0.977 0.000 1.510 122 H HN 0.556 nan 8.280 nan 0.000 0.535 123 I N 2.153 122.269 120.570 -0.756 0.000 4.200 123 I HA 0.530 4.704 4.170 0.006 0.000 0.243 123 I C 0.831 176.640 176.117 -0.513 0.000 1.441 123 I CA -1.179 59.842 61.300 -0.465 0.000 1.105 123 I CB 0.167 37.982 38.000 -0.309 0.000 1.562 123 I HN 0.463 nan 8.210 nan 0.000 0.617 124 G N 0.777 109.412 108.800 -0.275 0.000 2.406 124 G HA2 0.325 4.289 3.960 0.006 0.000 0.251 124 G HA3 0.325 4.289 3.960 0.006 0.000 0.251 124 G C -0.310 174.489 174.900 -0.169 0.000 1.271 124 G CA -0.419 44.573 45.100 -0.180 0.000 0.859 124 G HN 0.600 nan 8.290 nan 0.000 0.540 125 R N 0.647 121.077 120.500 -0.117 0.000 2.590 125 R HA 0.421 4.765 4.340 0.006 0.000 0.274 125 R C 0.511 176.804 176.300 -0.012 0.000 1.061 125 R CA 0.139 56.210 56.100 -0.048 0.000 1.081 125 R CB 0.456 30.756 30.300 -0.001 0.000 0.984 125 R HN 0.627 nan 8.270 nan 0.000 0.448 126 R N 1.858 122.364 120.500 0.011 0.000 2.774 126 R HA 0.376 4.719 4.340 0.006 0.000 0.272 126 R C -1.515 174.755 176.300 -0.050 0.000 1.000 126 R CA -0.809 55.273 56.100 -0.031 0.000 0.906 126 R CB 1.812 32.072 30.300 -0.068 0.000 1.227 126 R HN 0.369 nan 8.270 nan 0.000 0.468 127 V N 3.188 123.060 119.914 -0.070 0.000 2.432 127 V HA 0.411 4.534 4.120 0.006 0.000 0.275 127 V C -0.490 175.537 176.094 -0.112 0.000 1.043 127 V CA -0.370 61.891 62.300 -0.065 0.000 0.925 127 V CB 1.440 33.236 31.823 -0.045 0.000 0.985 127 V HN 0.414 nan 8.190 nan 0.000 0.466 128 V N 5.828 125.682 119.914 -0.101 0.000 2.623 128 V HA 0.385 4.508 4.120 0.006 0.000 0.304 128 V C 0.000 176.062 176.094 -0.053 0.000 1.054 128 V CA -0.820 61.404 62.300 -0.126 0.000 0.882 128 V CB 1.812 33.508 31.823 -0.211 0.000 1.002 128 V HN 0.666 nan 8.190 nan 0.000 0.424 129 L N 4.428 125.626 121.223 -0.041 0.000 3.678 129 L HA -0.226 4.118 4.340 0.006 0.000 0.425 129 L C 1.508 178.372 176.870 -0.008 0.000 1.240 129 L CA 1.559 56.390 54.840 -0.014 0.000 0.876 129 L CB -2.032 40.033 42.059 0.011 0.000 1.766 129 L HN 1.467 nan 8.230 nan 0.000 0.917 130 G N -0.501 108.288 108.800 -0.018 0.000 2.155 130 G HA2 -0.352 3.612 3.960 0.006 0.000 0.257 130 G HA3 -0.352 3.612 3.960 0.006 0.000 0.257 130 G C 0.586 175.483 174.900 -0.005 0.000 0.983 130 G CA 0.754 45.847 45.100 -0.012 0.000 0.676 130 G HN 0.530 nan 8.290 nan 0.000 0.528 131 R N -0.280 120.217 120.500 -0.005 0.000 2.621 131 R HA 0.475 4.818 4.340 0.006 0.000 0.292 131 R C -0.543 175.759 176.300 0.004 0.000 0.969 131 R CA -1.020 55.084 56.100 0.005 0.000 0.887 131 R CB 1.365 31.675 30.300 0.017 0.000 1.180 131 R HN 0.151 nan 8.270 nan 0.000 0.450 132 E N 1.786 121.994 120.200 0.012 0.000 2.415 132 E HA 0.180 4.534 4.350 0.006 0.000 0.260 132 E C -1.158 175.466 176.600 0.040 0.000 1.016 132 E CA 0.337 56.748 56.400 0.019 0.000 0.924 132 E CB 0.783 30.496 29.700 0.021 0.000 0.961 132 E HN 0.597 nan 8.360 nan 0.000 0.459 133 A N 4.781 127.632 122.820 0.052 0.000 2.371 133 A HA 0.410 4.733 4.320 0.006 0.000 0.311 133 A C -1.064 176.602 177.584 0.136 0.000 1.068 133 A CA -0.927 51.175 52.037 0.109 0.000 0.744 133 A CB 1.081 20.157 19.000 0.125 0.000 1.239 133 A HN 0.588 nan 8.150 nan 0.000 0.435 134 D N 1.836 122.329 120.400 0.155 0.000 2.295 134 D HA 0.423 5.066 4.640 0.006 0.000 0.248 134 D C 0.423 176.696 176.300 -0.046 0.000 1.154 134 D CA 0.603 54.651 54.000 0.080 0.000 0.857 134 D CB 1.676 42.638 40.800 0.271 0.000 1.117 134 D HN 0.665 nan 8.370 nan 0.000 0.468 135 G N 1.827 110.400 108.800 -0.378 0.000 2.356 135 G HA2 0.379 4.343 3.960 0.006 0.000 0.298 135 G HA3 0.379 4.343 3.960 0.006 0.000 0.298 135 G C -1.119 173.318 174.900 -0.772 0.000 1.145 135 G CA -0.683 44.053 45.100 -0.606 0.000 0.850 135 G HN 0.418 nan 8.290 nan 0.000 0.487 136 W N 1.576 122.660 121.300 -0.360 0.000 2.587 136 W HA 0.493 5.157 4.660 0.006 0.000 0.324 136 W C 0.317 176.743 176.519 -0.156 0.000 1.008 136 W CA -0.956 56.285 57.345 -0.173 0.000 1.265 136 W CB 1.741 31.158 29.460 -0.072 0.000 1.328 136 W HN 0.469 nan 8.180 nan 0.000 0.432 137 R N 3.709 124.242 120.500 0.054 0.000 2.407 137 R HA 0.600 4.943 4.340 0.006 0.000 0.303 137 R C -1.098 175.272 176.300 0.118 0.000 0.981 137 R CA -0.459 55.622 56.100 -0.031 0.000 0.905 137 R CB 1.010 31.249 30.300 -0.102 0.000 1.099 137 R HN 0.531 nan 8.270 nan 0.000 0.459 138 Y N 0.145 120.447 120.300 0.003 0.000 2.615 138 Y HA 0.433 4.986 4.550 0.005 0.000 0.341 138 Y C -1.569 174.334 175.900 0.005 0.000 1.089 138 Y CA -1.326 56.780 58.100 0.010 0.000 1.049 138 Y CB 1.410 39.874 38.460 0.006 0.000 1.296 138 Y HN 0.341 nan 8.280 nan 0.000 0.470 139 Q N 2.460 122.373 119.800 0.187 0.000 2.325 139 Q HA 0.478 4.822 4.340 0.006 0.000 0.262 139 Q C -0.738 175.383 176.000 0.202 0.000 0.968 139 Q CA -0.684 55.182 55.803 0.105 0.000 0.877 139 Q CB 2.588 31.366 28.738 0.067 0.000 1.253 139 Q HN 0.816 nan 8.270 nan 0.000 0.448 144 G N 1.292 110.113 108.800 0.035 0.000 2.788 144 G HA2 0.669 4.633 3.960 0.006 0.000 0.293 144 G HA3 0.669 4.633 3.960 0.006 0.000 0.293 144 G C -2.949 171.937 174.900 -0.023 0.000 1.392 144 G CA -0.814 44.293 45.100 0.011 0.000 0.810 144 G HN 0.168 nan 8.290 nan 0.000 0.508 145 P HA 0.498 nan 4.420 nan 0.000 0.276 145 P C -0.771 176.392 177.300 -0.229 0.000 1.244 145 P CA -0.233 62.789 63.100 -0.129 0.000 0.801 145 P CB 1.790 33.432 31.700 -0.095 0.000 1.006 146 S N -0.436 114.992 115.700 -0.452 0.000 2.546 146 S HA 0.581 5.055 4.470 0.006 0.000 0.274 146 S C -0.983 173.273 174.600 -0.573 0.000 1.121 146 S CA -0.425 57.431 58.200 -0.574 0.000 0.887 146 S CB 1.619 64.284 63.200 -0.892 0.000 1.094 146 S HN 0.431 nan 8.310 nan 0.000 0.474 147 T N 2.559 116.909 114.554 -0.340 0.000 2.840 147 T HA 0.516 4.869 4.350 0.006 0.000 0.287 147 T C -1.254 173.308 174.700 -0.230 0.000 0.991 147 T CA -0.437 61.479 62.100 -0.308 0.000 0.964 147 T CB 1.188 69.855 68.868 -0.335 0.000 0.954 147 T HN 0.347 nan 8.240 nan 0.000 0.438 148 L N 4.254 125.383 121.223 -0.156 0.000 2.280 148 L HA 0.557 4.900 4.340 0.006 0.000 0.287 148 L C -1.546 175.252 176.870 -0.121 0.000 1.023 148 L CA -0.767 54.043 54.840 -0.050 0.000 0.819 148 L CB 0.266 42.355 42.059 0.050 0.000 1.212 148 L HN 0.590 nan 8.230 nan 0.000 0.420 149 Y N 5.682 126.025 120.300 0.071 0.000 2.326 149 Y HA 0.550 5.103 4.550 0.006 0.000 0.337 149 Y C -0.313 175.614 175.900 0.046 0.000 1.023 149 Y CA -0.575 57.563 58.100 0.064 0.000 1.143 149 Y CB 1.159 39.634 38.460 0.024 0.000 1.183 149 Y HN 0.376 nan 8.280 nan 0.000 0.485 150 L N 3.497 124.841 121.223 0.202 0.000 2.334 150 L HA 0.282 4.626 4.340 0.006 0.000 0.273 150 L C -0.025 176.902 176.870 0.095 0.000 1.013 150 L CA -1.104 53.788 54.840 0.086 0.000 0.816 150 L CB 1.385 43.492 42.059 0.080 0.000 1.278 150 L HN 0.630 nan 8.230 nan 0.000 0.431 151 D N 1.563 121.981 120.400 0.031 0.000 2.425 151 D HA 0.065 4.709 4.640 0.006 0.000 0.247 151 D C 0.668 176.996 176.300 0.047 0.000 1.147 151 D CA 0.274 54.295 54.000 0.036 0.000 0.879 151 D CB 1.706 42.511 40.800 0.009 0.000 1.179 151 D HN 0.692 nan 8.370 nan 0.000 0.456 152 A N 3.729 126.584 122.820 0.058 0.000 2.067 152 A HA 0.007 4.331 4.320 0.006 0.000 0.219 152 A C 1.795 179.404 177.584 0.042 0.000 1.158 152 A CA 1.683 53.759 52.037 0.064 0.000 0.661 152 A CB -0.067 18.969 19.000 0.060 0.000 0.801 152 A HN 0.642 nan 8.150 nan 0.000 0.452 153 A N -0.286 122.552 122.820 0.029 0.000 1.881 153 A HA 0.134 4.457 4.320 0.006 0.000 0.210 153 A C 2.320 179.912 177.584 0.014 0.000 1.239 153 A CA 1.479 53.529 52.037 0.022 0.000 0.629 153 A CB -0.653 18.359 19.000 0.021 0.000 0.906 153 A HN 0.807 nan 8.150 nan 0.000 0.460 154 S N -1.496 114.209 115.700 0.008 0.000 2.528 154 S HA 0.370 4.844 4.470 0.006 0.000 0.219 154 S C 1.397 175.982 174.600 -0.025 0.000 0.985 154 S CA 0.968 59.167 58.200 -0.001 0.000 0.914 154 S CB -0.134 63.068 63.200 0.004 0.000 0.776 154 S HN 1.932 nan 8.310 nan 0.000 0.526 155 G N 2.160 110.943 108.800 -0.029 0.000 2.198 155 G HA2 -0.262 3.701 3.960 0.006 0.000 0.260 155 G HA3 -0.262 3.701 3.960 0.006 0.000 0.260 155 G C 0.124 174.936 174.900 -0.148 0.000 1.025 155 G CA 0.455 45.518 45.100 -0.062 0.000 0.769 155 G HN 1.067 nan 8.290 nan 0.000 0.507 156 T N -1.481 112.979 114.554 -0.156 0.000 2.907 156 T HA 0.640 4.993 4.350 0.006 0.000 0.284 156 T C -2.426 172.065 174.700 -0.347 0.000 1.004 156 T CA -1.996 59.923 62.100 -0.301 0.000 1.063 156 T CB 2.502 71.254 68.868 -0.193 0.000 0.992 156 T HN 0.011 nan 8.240 nan 0.000 0.483 157 P HA 0.132 nan 4.420 nan 0.000 0.264 157 P C -0.104 177.086 177.300 -0.183 0.000 1.193 157 P CA -0.225 62.531 63.100 -0.574 0.000 0.763 157 P CB 0.403 31.310 31.700 -1.320 0.000 0.810 158 L N 2.826 124.089 121.223 0.067 0.000 2.526 158 L HA 0.329 4.673 4.340 0.006 0.000 0.210 158 L C 0.977 178.042 176.870 0.325 0.000 1.048 158 L CA 1.200 56.160 54.840 0.200 0.000 0.852 158 L CB -0.279 41.853 42.059 0.121 0.000 1.128 158 L HN 0.335 nan 8.230 nan 0.000 0.482 159 R N 0.004 120.703 120.500 0.332 0.000 2.535 159 R HA 0.455 4.799 4.340 0.006 0.000 0.274 159 R C -1.517 174.976 176.300 0.323 0.000 1.090 159 R CA -0.357 55.911 56.100 0.280 0.000 0.930 159 R CB 1.418 31.806 30.300 0.147 0.000 1.223 159 R HN 0.019 nan 8.270 nan 0.000 0.441 160 M N 5.456 125.205 119.600 0.248 0.000 2.149 160 M HA 0.406 4.890 4.480 0.006 0.000 0.342 160 M C -1.625 174.683 176.300 0.012 0.000 1.068 160 M CA -0.649 54.744 55.300 0.155 0.000 0.991 160 M CB 1.609 34.340 32.600 0.218 0.000 1.596 160 M HN 0.345 nan 8.290 nan 0.000 0.439 161 V N 4.471 124.381 119.914 -0.006 0.000 2.334 161 V HA 0.414 4.538 4.120 0.006 0.000 0.281 161 V C -0.269 175.754 176.094 -0.118 0.000 1.016 161 V CA -0.555 61.699 62.300 -0.077 0.000 0.832 161 V CB 1.375 33.194 31.823 -0.007 0.000 0.999 161 V HN 0.887 nan 8.190 nan 0.000 0.439 162 T N 4.127 118.595 114.554 -0.142 0.000 2.770 162 T HA 0.730 5.083 4.350 0.006 0.000 0.297 162 T C 0.450 175.101 174.700 -0.081 0.000 0.997 162 T CA 0.363 62.398 62.100 -0.109 0.000 0.949 162 T CB 0.974 69.798 68.868 -0.073 0.000 0.941 162 T HN 1.443 nan 8.240 nan 0.000 0.457 163 G N 2.858 111.619 108.800 -0.065 0.000 2.525 163 G HA2 -0.015 3.949 3.960 0.006 0.000 0.685 163 G HA3 -0.015 3.949 3.960 0.006 0.000 0.685 163 G C -1.434 173.444 174.900 -0.037 0.000 1.290 163 G CA -1.021 44.065 45.100 -0.024 0.000 0.915 163 G HN 0.673 nan 8.290 nan 0.000 0.548 164 D N -0.197 120.197 120.400 -0.010 0.000 2.313 164 D HA 0.326 4.970 4.640 0.006 0.000 0.239 164 D C 1.277 177.581 176.300 0.006 0.000 1.142 164 D CA -0.246 53.748 54.000 -0.009 0.000 0.847 164 D CB 1.453 42.252 40.800 -0.001 0.000 1.082 164 D HN 0.519 nan 8.370 nan 0.000 0.480 165 E N 2.484 122.686 120.200 0.003 0.000 2.204 165 E HA -0.139 4.215 4.350 0.006 0.000 0.194 165 E C 1.482 178.097 176.600 0.025 0.000 0.989 165 E CA 0.557 56.966 56.400 0.014 0.000 0.824 165 E CB 0.216 29.925 29.700 0.015 0.000 0.756 165 E HN 0.582 nan 8.360 nan 0.000 0.477 166 A N 0.299 123.130 122.820 0.019 0.000 2.168 166 A HA -0.087 4.237 4.320 0.006 0.000 0.215 166 A C 1.975 179.574 177.584 0.024 0.000 1.152 166 A CA 1.456 53.504 52.037 0.019 0.000 0.716 166 A CB -0.076 18.931 19.000 0.011 0.000 0.794 166 A HN 0.366 nan 8.150 nan 0.000 0.465 167 S N -1.563 114.154 115.700 0.029 0.000 3.386 167 S HA 0.490 4.963 4.470 0.006 0.000 0.181 167 S C 0.425 175.057 174.600 0.054 0.000 0.763 167 S CA 0.082 58.303 58.200 0.035 0.000 0.847 167 S CB 0.018 63.234 63.200 0.028 0.000 0.980 167 S HN 0.321 nan 8.310 nan 0.000 0.676 168 R N 1.257 121.797 120.500 0.066 0.000 2.538 168 R HA 0.805 5.149 4.340 0.006 0.000 0.292 168 R C -1.546 174.831 176.300 0.128 0.000 1.008 168 R CA 0.260 56.427 56.100 0.111 0.000 0.896 168 R CB 1.665 32.029 30.300 0.107 0.000 1.187 168 R HN 0.815 nan 8.270 nan 0.000 0.440 169 A N 2.299 125.217 122.820 0.163 0.000 2.594 169 A HA 0.598 4.921 4.320 0.006 0.000 0.295 169 A C -1.283 176.256 177.584 -0.075 0.000 1.071 169 A CA -0.511 51.561 52.037 0.058 0.000 0.685 169 A CB 1.596 20.578 19.000 -0.030 0.000 1.285 169 A HN 0.872 nan 8.150 nan 0.000 0.405 170 S N 1.752 117.181 115.700 -0.452 0.000 2.508 170 S HA 0.755 5.229 4.470 0.006 0.000 0.284 170 S C -0.494 173.686 174.600 -0.699 0.000 1.192 170 S CA -0.604 56.929 58.200 -1.111 0.000 1.070 170 S CB 0.694 63.033 63.200 -1.435 0.000 1.004 170 S HN 0.613 nan 8.310 nan 0.000 0.493 171 L N 3.236 123.947 121.223 -0.854 0.000 2.346 171 L HA 0.620 4.963 4.340 0.006 0.000 0.276 171 L C -0.042 176.412 176.870 -0.694 0.000 1.006 171 L CA -0.508 53.869 54.840 -0.771 0.000 0.817 171 L CB 1.635 42.989 42.059 -1.175 0.000 1.272 171 L HN 0.780 nan 8.230 nan 0.000 0.421 172 R N 1.821 122.074 120.500 -0.412 0.000 2.476 172 R HA 0.486 4.830 4.340 0.006 0.000 0.305 172 R C -1.311 174.708 176.300 -0.468 0.000 0.965 172 R CA -0.853 55.025 56.100 -0.371 0.000 0.867 172 R CB 2.117 32.249 30.300 -0.280 0.000 1.176 172 R HN 0.444 nan 8.270 nan 0.000 0.447 173 D N 2.202 122.352 120.400 -0.417 0.000 2.185 173 D HA 0.388 5.031 4.640 0.006 0.000 0.247 173 D C -0.514 175.447 176.300 -0.564 0.000 1.027 173 D CA -0.194 53.615 54.000 -0.318 0.000 0.861 173 D CB 1.179 41.966 40.800 -0.022 0.000 1.202 173 D HN 0.279 nan 8.370 nan 0.000 0.453 174 F N 1.689 121.692 119.950 0.088 0.000 2.451 174 F HA 0.282 4.812 4.527 0.005 0.000 0.367 174 F C -1.541 174.292 175.800 0.055 0.000 1.100 174 F CA -1.660 56.395 58.000 0.091 0.000 1.171 174 F CB 1.780 40.839 39.000 0.097 0.000 1.405 174 F HN 0.140 nan 8.300 nan 0.000 0.482 175 P HA -0.017 nan 4.420 nan 0.000 0.236 175 P C -0.061 177.302 177.300 0.105 0.000 1.177 175 P CA 0.867 64.025 63.100 0.096 0.000 0.773 175 P CB 0.250 31.981 31.700 0.053 0.000 0.878 176 N N -1.807 116.972 118.700 0.132 0.000 2.622 176 N HA 0.064 4.808 4.740 0.006 0.000 0.293 176 N C -0.868 174.726 175.510 0.140 0.000 1.788 176 N CA -0.538 52.585 53.050 0.122 0.000 0.860 176 N CB -0.743 37.817 38.487 0.122 0.000 1.388 176 N HN -0.291 nan 8.380 nan 0.000 0.496 177 V N 0.669 120.673 119.914 0.151 0.000 2.644 177 V HA 0.103 4.226 4.120 0.006 0.000 0.305 177 V C 0.679 176.867 176.094 0.157 0.000 1.053 177 V CA 0.289 62.695 62.300 0.177 0.000 1.186 177 V CB 0.545 32.447 31.823 0.132 0.000 0.895 177 V HN 0.588 nan 8.190 nan 0.000 0.490 178 S N 3.426 119.237 115.700 0.185 0.000 2.473 178 S HA 0.380 4.854 4.470 0.006 0.000 0.307 178 S C 0.344 175.062 174.600 0.195 0.000 1.094 178 S CA -0.770 57.531 58.200 0.168 0.000 1.070 178 S CB 1.349 64.651 63.200 0.169 0.000 1.019 178 S HN 0.813 nan 8.310 nan 0.000 0.480 179 E N 2.743 123.042 120.200 0.164 0.000 2.394 179 E HA 0.258 4.612 4.350 0.006 0.000 0.191 179 E C 0.645 177.335 176.600 0.150 0.000 1.044 179 E CA -0.323 56.181 56.400 0.175 0.000 0.939 179 E CB 0.527 30.311 29.700 0.139 0.000 1.089 179 E HN 0.661 nan 8.360 nan 0.000 0.456 180 A N 1.974 124.882 122.820 0.146 0.000 2.249 180 A HA 0.157 4.481 4.320 0.006 0.000 0.281 180 A C 0.300 177.966 177.584 0.136 0.000 1.127 180 A CA -0.571 51.541 52.037 0.126 0.000 0.833 180 A CB 0.183 19.252 19.000 0.116 0.000 1.140 180 A HN 0.309 nan 8.150 nan 0.000 0.502 181 E N -0.224 120.044 120.200 0.112 0.000 2.415 181 E HA 0.296 4.649 4.350 0.006 0.000 0.263 181 E C -1.099 175.575 176.600 0.123 0.000 0.995 181 E CA 0.200 56.663 56.400 0.106 0.000 0.915 181 E CB 0.059 29.804 29.700 0.075 0.000 0.951 181 E HN 0.365 nan 8.360 nan 0.000 0.449 182 I N 4.705 125.355 120.570 0.134 0.000 2.330 182 I HA 0.267 4.440 4.170 0.006 0.000 0.289 182 I C -2.058 174.081 176.117 0.037 0.000 1.001 182 I CA -2.602 58.765 61.300 0.112 0.000 1.193 182 I CB 1.240 39.359 38.000 0.198 0.000 1.345 182 I HN 0.473 nan 8.210 nan 0.000 0.461 183 P HA 0.077 nan 4.420 nan 0.000 0.268 183 P C 0.274 177.518 177.300 -0.093 0.000 1.205 183 P CA -0.221 62.846 63.100 -0.054 0.000 0.771 183 P CB 0.762 32.415 31.700 -0.079 0.000 0.858 184 D N 1.969 122.357 120.400 -0.021 0.000 2.190 184 D HA -0.193 4.451 4.640 0.006 0.000 0.200 184 D C 1.821 178.076 176.300 -0.074 0.000 0.992 184 D CA 1.726 55.736 54.000 0.017 0.000 0.854 184 D CB -0.234 40.577 40.800 0.018 0.000 0.936 184 D HN 0.412 nan 8.370 nan 0.000 0.462 185 A N 0.436 123.178 122.820 -0.131 0.000 2.024 185 A HA -0.155 4.169 4.320 0.006 0.000 0.220 185 A C 2.503 179.904 177.584 -0.305 0.000 1.164 185 A CA 0.970 52.903 52.037 -0.172 0.000 0.643 185 A CB -0.548 18.367 19.000 -0.142 0.000 0.806 185 A HN 0.175 nan 8.150 nan 0.000 0.451 186 V N -1.673 117.935 119.914 -0.510 0.000 2.490 186 V HA -0.207 3.917 4.120 0.006 0.000 0.250 186 V C 1.565 177.136 176.094 -0.871 0.000 1.061 186 V CA 1.688 63.437 62.300 -0.918 0.000 1.064 186 V CB -0.830 30.113 31.823 -1.467 0.000 0.670 186 V HN 0.608 nan 8.190 nan 0.000 0.461 187 F N -0.364 119.414 119.950 -0.287 0.000 2.647 187 F HA 0.500 5.030 4.527 0.005 0.000 0.300 187 F C 1.862 177.535 175.800 -0.212 0.000 1.106 187 F CA 0.050 57.910 58.000 -0.233 0.000 1.313 187 F CB -0.778 38.109 39.000 -0.189 0.000 1.007 187 F HN 0.014 nan 8.300 nan 0.000 0.536 188 A N 0.335 123.088 122.820 -0.111 0.000 2.070 188 A HA 0.208 4.531 4.320 0.006 0.000 0.220 188 A C 1.733 179.180 177.584 -0.228 0.000 1.159 188 A CA 1.237 53.191 52.037 -0.138 0.000 0.656 188 A CB -0.693 18.223 19.000 -0.140 0.000 0.800 188 A HN 0.263 nan 8.150 nan 0.000 0.453 189 A N 0.000 122.620 122.820 -0.333 0.000 2.254 189 A HA 0.000 4.323 4.320 0.006 0.000 0.244 189 A CA 0.000 51.624 52.037 -0.689 0.000 0.836 189 A CB 0.000 18.340 19.000 -1.099 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486