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 2wdg_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.882 174.900 -0.031 0.000 0.946 2 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 3 N N 0.510 119.191 118.700 -0.032 0.000 3.005 3 N HA 0.372 5.112 4.740 0.000 0.000 0.242 3 N C -0.297 175.185 175.510 -0.046 0.000 1.583 3 N CA 0.092 53.118 53.050 -0.039 0.000 0.978 3 N CB -0.059 38.408 38.487 -0.034 0.000 2.453 3 N HN 0.107 nan 8.380 nan 0.000 0.377 4 K N -0.419 119.952 120.400 -0.048 0.000 7.163 4 K HA -0.185 4.136 4.320 0.000 0.000 0.574 4 K C -0.404 176.144 176.600 -0.086 0.000 2.584 4 K CA 0.897 57.148 56.287 -0.060 0.000 2.032 4 K CB -0.925 31.547 32.500 -0.047 0.000 2.177 4 K HN 0.585 nan 8.250 nan 0.000 0.203 5 I N -1.345 119.151 120.570 -0.124 0.000 3.660 5 I HA 0.367 4.537 4.170 0.000 0.000 0.285 5 I C 0.471 176.538 176.117 -0.083 0.000 1.266 5 I CA -0.381 60.844 61.300 -0.125 0.000 0.987 5 I CB 0.493 38.361 38.000 -0.220 0.000 1.417 5 I HN 0.597 nan 8.210 nan 0.000 0.590 6 H N 2.549 121.512 119.070 -0.179 0.000 2.641 6 H HA 0.352 4.908 4.556 0.000 0.000 0.295 6 H C -1.842 173.399 175.328 -0.145 0.000 1.070 6 H CA -2.260 53.644 56.048 -0.240 0.000 1.257 6 H CB 1.234 30.864 29.762 -0.220 0.000 1.393 6 H HN 0.423 nan 8.280 nan 0.000 0.464 7 P HA -0.264 nan 4.420 nan 0.000 0.219 7 P C 1.150 178.518 177.300 0.114 0.000 1.145 7 P CA 1.084 64.299 63.100 0.191 0.000 0.813 7 P CB 0.454 32.299 31.700 0.241 0.000 0.771 8 I N 0.030 120.522 120.570 -0.129 0.000 2.270 8 I HA -0.002 4.168 4.170 0.000 0.000 0.239 8 I C 2.737 178.654 176.117 -0.333 0.000 1.080 8 I CA 1.677 62.797 61.300 -0.301 0.000 1.383 8 I CB -2.270 35.410 38.000 -0.533 0.000 1.097 8 I HN -0.001 nan 8.210 nan 0.000 0.420 9 G N -0.232 108.273 108.800 -0.491 0.000 2.586 9 G HA2 -0.274 3.686 3.960 0.000 0.000 0.215 9 G HA3 -0.274 3.686 3.960 0.000 0.000 0.215 9 G C 1.497 176.363 174.900 -0.056 0.000 1.128 9 G CA 0.159 45.093 45.100 -0.277 0.000 0.774 9 G HN 0.263 nan 8.290 nan 0.000 0.543 10 F N 0.779 120.625 119.950 -0.174 0.000 2.446 10 F HA 0.300 4.827 4.527 0.000 0.000 0.292 10 F C 2.227 177.979 175.800 -0.080 0.000 1.096 10 F CA 0.146 58.092 58.000 -0.091 0.000 1.438 10 F CB 0.320 39.298 39.000 -0.036 0.000 1.107 10 F HN -0.060 nan 8.300 nan 0.000 0.546 11 R N 0.225 120.669 120.500 -0.092 0.000 2.300 11 R HA 0.073 4.413 4.340 0.000 0.000 0.199 11 R C 2.139 178.335 176.300 -0.175 0.000 0.920 11 R CA -0.029 55.976 56.100 -0.157 0.000 1.046 11 R CB -0.909 29.358 30.300 -0.055 0.000 0.984 11 R HN 0.276 nan 8.270 nan 0.000 0.493 12 L N 0.638 121.716 121.223 -0.241 0.000 2.058 12 L HA -0.248 4.092 4.340 0.000 0.000 0.226 12 L C 1.896 178.567 176.870 -0.332 0.000 1.089 12 L CA 2.568 57.154 54.840 -0.423 0.000 0.799 12 L CB -1.330 40.433 42.059 -0.494 0.000 0.900 12 L HN 0.282 nan 8.230 nan 0.000 0.442 13 G N -1.493 107.227 108.800 -0.133 0.000 2.411 13 G HA2 -0.054 3.906 3.960 0.000 0.000 0.213 13 G HA3 -0.054 3.906 3.960 0.000 0.000 0.213 13 G C 1.229 176.165 174.900 0.060 0.000 1.166 13 G CA 0.501 45.639 45.100 0.063 0.000 0.802 13 G HN 0.373 nan 8.290 nan 0.000 0.533 14 I N -0.552 119.999 120.570 -0.031 0.000 4.248 14 I HA 0.216 4.386 4.170 0.000 0.000 0.223 14 I C 2.096 178.209 176.117 -0.007 0.000 1.538 14 I CA -0.029 61.257 61.300 -0.023 0.000 0.932 14 I CB 0.434 38.390 38.000 -0.074 0.000 1.749 14 I HN 0.272 nan 8.210 nan 0.000 0.762 15 T N 1.089 115.641 114.554 -0.003 0.000 1.643 15 T HA -0.364 3.986 4.350 0.000 0.000 0.094 15 T C 0.430 175.147 174.700 0.028 0.000 1.947 15 T CA 1.822 63.934 62.100 0.019 0.000 0.836 15 T CB -0.864 68.018 68.868 0.024 0.000 0.819 15 T HN 0.640 nan 8.240 nan 0.000 0.381 16 R N 3.489 123.998 120.500 0.014 0.000 2.481 16 R HA 0.027 4.367 4.340 0.000 0.000 0.291 16 R C -0.649 175.660 176.300 0.016 0.000 0.934 16 R CA 0.397 56.502 56.100 0.009 0.000 1.116 16 R CB -0.268 30.014 30.300 -0.031 0.000 0.895 16 R HN 0.548 nan 8.270 nan 0.000 0.410 17 D N 4.006 124.459 120.400 0.088 0.000 2.198 17 D HA 0.149 4.789 4.640 0.000 0.000 0.247 17 D C -0.091 176.354 176.300 0.241 0.000 1.010 17 D CA -0.471 53.664 54.000 0.224 0.000 0.880 17 D CB 0.527 41.459 40.800 0.219 0.000 1.209 17 D HN 0.445 nan 8.370 nan 0.000 0.451 18 W N 1.553 122.844 121.300 -0.014 0.000 2.582 18 W HA -0.106 4.554 4.660 0.000 0.000 0.336 18 W C 1.334 177.852 176.519 -0.003 0.000 1.152 18 W CA 0.325 57.655 57.345 -0.024 0.000 1.347 18 W CB 0.454 29.882 29.460 -0.053 0.000 1.173 18 W HN 0.561 nan 8.180 nan 0.000 0.575 19 E N 0.982 121.298 120.200 0.194 0.000 2.451 19 E HA 0.061 4.411 4.350 0.000 0.000 0.194 19 E C -0.401 176.300 176.600 0.169 0.000 1.027 19 E CA 0.143 56.620 56.400 0.127 0.000 0.914 19 E CB 0.312 30.046 29.700 0.057 0.000 1.054 19 E HN 0.205 nan 8.360 nan 0.000 0.461 20 S N 0.476 116.311 115.700 0.225 0.000 2.481 20 S HA 0.202 4.672 4.470 0.000 0.000 0.262 20 S C -1.556 173.036 174.600 -0.012 0.000 1.061 20 S CA -0.883 57.439 58.200 0.202 0.000 1.039 20 S CB 0.327 63.667 63.200 0.234 0.000 1.170 20 S HN 0.312 nan 8.310 nan 0.000 0.437 21 R N 3.987 124.474 120.500 -0.021 0.000 2.435 21 R HA 0.729 5.069 4.340 0.000 0.000 0.308 21 R C -1.206 175.063 176.300 -0.053 0.000 0.975 21 R CA -0.810 55.156 56.100 -0.224 0.000 0.867 21 R CB 0.955 31.175 30.300 -0.132 0.000 1.171 21 R HN 0.588 nan 8.270 nan 0.000 0.470 22 W N 2.566 123.826 121.300 -0.067 0.000 4.199 22 W HA 0.156 4.816 4.660 0.000 0.000 0.288 22 W C -1.717 174.744 176.519 -0.095 0.000 1.244 22 W CA -1.555 55.760 57.345 -0.050 0.000 1.309 22 W CB -0.524 28.918 29.460 -0.030 0.000 1.199 22 W HN 0.520 nan 8.180 nan 0.000 0.485 23 Y N 3.253 123.579 120.300 0.042 0.000 2.607 23 Y HA 0.372 4.922 4.550 0.000 0.000 0.348 23 Y C -0.148 175.764 175.900 0.019 0.000 1.261 23 Y CA 1.545 59.610 58.100 -0.059 0.000 1.480 23 Y CB 0.740 39.171 38.460 -0.048 0.000 1.358 23 Y HN 0.641 nan 8.280 nan 0.000 0.630 24 A N 2.890 124.945 122.820 -1.275 0.000 2.589 24 A HA 0.618 4.938 4.320 0.000 0.000 0.296 24 A C -0.569 176.454 177.584 -0.935 0.000 1.062 24 A CA -0.334 51.206 52.037 -0.830 0.000 0.686 24 A CB 0.590 19.187 19.000 -0.672 0.000 1.282 24 A HN 1.196 nan 8.150 nan 0.000 0.404 25 G N 0.128 108.703 108.800 -0.375 0.000 2.448 25 G HA2 0.450 4.410 3.960 0.000 0.000 0.285 25 G HA3 0.450 4.410 3.960 0.000 0.000 0.285 25 G C 0.743 175.618 174.900 -0.041 0.000 1.176 25 G CA 0.028 45.041 45.100 -0.146 0.000 0.852 25 G HN 1.108 nan 8.290 nan 0.000 0.530 26 K N 0.543 120.955 120.400 0.020 0.000 2.032 26 K HA -0.131 4.189 4.320 0.000 0.000 0.209 26 K C 1.755 178.408 176.600 0.088 0.000 1.048 26 K CA 1.398 57.727 56.287 0.070 0.000 0.927 26 K CB -0.149 32.389 32.500 0.064 0.000 0.712 26 K HN 0.399 nan 8.250 nan 0.000 0.441 27 K N 0.576 121.024 120.400 0.080 0.000 2.442 27 K HA -0.068 4.252 4.320 0.000 0.000 0.198 27 K C 0.247 176.937 176.600 0.151 0.000 1.044 27 K CA 0.896 57.241 56.287 0.097 0.000 0.948 27 K CB -0.000 32.546 32.500 0.077 0.000 0.762 27 K HN 0.355 nan 8.250 nan 0.000 0.472 28 Q N -1.071 118.821 119.800 0.154 0.000 2.406 28 Q HA 0.192 4.532 4.340 0.000 0.000 0.244 28 Q C -1.205 174.928 176.000 0.222 0.000 0.884 28 Q CA -0.216 55.732 55.803 0.242 0.000 0.813 28 Q CB 1.398 30.260 28.738 0.206 0.000 1.368 28 Q HN 0.231 nan 8.270 nan 0.000 0.439 29 Y N 1.929 122.261 120.300 0.053 0.000 2.840 29 Y HA 0.061 4.611 4.550 0.000 0.000 0.252 29 Y C 1.941 177.861 175.900 0.034 0.000 1.150 29 Y CA 0.059 58.208 58.100 0.081 0.000 1.193 29 Y CB 0.578 39.050 38.460 0.020 0.000 1.386 29 Y HN 0.542 nan 8.280 nan 0.000 0.483 30 R N 0.725 121.222 120.500 -0.005 0.000 2.103 30 R HA -0.219 4.121 4.340 0.000 0.000 0.242 30 R C 1.451 177.656 176.300 -0.159 0.000 1.142 30 R CA 2.524 58.493 56.100 -0.218 0.000 0.960 30 R CB -0.523 29.528 30.300 -0.414 0.000 0.858 30 R HN 0.476 nan 8.270 nan 0.000 0.439 31 H N 0.115 119.253 119.070 0.113 0.000 2.428 31 H HA -0.059 4.497 4.556 0.000 0.000 0.296 31 H C 2.217 177.587 175.328 0.071 0.000 1.062 31 H CA 1.458 57.549 56.048 0.071 0.000 1.350 31 H CB -0.114 29.674 29.762 0.042 0.000 1.403 31 H HN 0.284 nan 8.280 nan 0.000 0.533 32 L N 0.077 121.431 121.223 0.217 0.000 2.044 32 L HA -0.136 4.204 4.340 0.000 0.000 0.205 32 L C 2.589 179.606 176.870 0.245 0.000 1.075 32 L CA 0.506 55.388 54.840 0.071 0.000 0.747 32 L CB -0.306 41.776 42.059 0.037 0.000 0.903 32 L HN 0.130 nan 8.230 nan 0.000 0.435 33 L N 0.048 121.599 121.223 0.546 0.000 2.093 33 L HA -0.187 4.153 4.340 0.000 0.000 0.208 33 L C 2.270 179.282 176.870 0.236 0.000 1.085 33 L CA 1.547 56.680 54.840 0.489 0.000 0.755 33 L CB -0.409 41.808 42.059 0.264 0.000 0.904 33 L HN 0.201 nan 8.230 nan 0.000 0.435 34 L N -0.955 120.354 121.223 0.143 0.000 2.093 34 L HA -0.173 4.167 4.340 0.000 0.000 0.208 34 L C 2.435 179.355 176.870 0.083 0.000 1.085 34 L CA 1.871 56.764 54.840 0.088 0.000 0.755 34 L CB -0.520 41.575 42.059 0.061 0.000 0.904 34 L HN 0.530 nan 8.230 nan 0.000 0.435 35 E N -0.228 120.019 120.200 0.077 0.000 2.072 35 E HA -0.308 4.042 4.350 0.000 0.000 0.191 35 E C 1.711 178.334 176.600 0.039 0.000 0.985 35 E CA 1.542 57.963 56.400 0.035 0.000 0.801 35 E CB -0.173 29.520 29.700 -0.011 0.000 0.750 35 E HN 0.531 nan 8.360 nan 0.000 0.452 36 D N -0.058 120.386 120.400 0.075 0.000 2.182 36 D HA -0.164 4.476 4.640 0.000 0.000 0.201 36 D C 1.978 178.355 176.300 0.127 0.000 0.986 36 D CA 0.913 54.991 54.000 0.129 0.000 0.847 36 D CB 0.091 41.093 40.800 0.336 0.000 0.942 36 D HN 0.222 nan 8.370 nan 0.000 0.467 37 Q N -0.114 119.756 119.800 0.115 0.000 2.033 37 Q HA -0.042 4.298 4.340 0.000 0.000 0.196 37 Q C 2.299 178.334 176.000 0.059 0.000 0.970 37 Q CA 0.801 56.657 55.803 0.087 0.000 0.828 37 Q CB -0.402 28.382 28.738 0.076 0.000 0.895 37 Q HN 0.525 nan 8.270 nan 0.000 0.440 38 R N 0.365 120.895 120.500 0.050 0.000 2.170 38 R HA -0.088 4.252 4.340 0.000 0.000 0.242 38 R C 2.167 178.486 176.300 0.031 0.000 1.145 38 R CA 1.204 57.325 56.100 0.035 0.000 0.984 38 R CB -0.730 29.589 30.300 0.030 0.000 0.869 38 R HN 0.185 nan 8.270 nan 0.000 0.455 39 I N 1.390 121.981 120.570 0.036 0.000 2.072 39 I HA -0.227 3.943 4.170 0.000 0.000 0.235 39 I C 2.597 178.735 176.117 0.035 0.000 1.058 39 I CA 1.369 62.688 61.300 0.031 0.000 1.320 39 I CB -0.391 37.629 38.000 0.033 0.000 1.047 39 I HN 0.127 nan 8.210 nan 0.000 0.397 40 R N 0.992 121.519 120.500 0.045 0.000 2.226 40 R HA -0.177 4.163 4.340 0.000 0.000 0.246 40 R C 2.083 178.402 176.300 0.031 0.000 1.161 40 R CA 1.100 57.224 56.100 0.040 0.000 0.997 40 R CB -0.872 29.457 30.300 0.049 0.000 0.870 40 R HN 0.577 nan 8.270 nan 0.000 0.465 41 G N 1.715 110.533 108.800 0.030 0.000 2.844 41 G HA2 -0.275 3.685 3.960 0.000 0.000 0.211 41 G HA3 -0.275 3.685 3.960 0.000 0.000 0.211 41 G C 1.126 176.037 174.900 0.019 0.000 1.368 41 G CA 0.572 45.685 45.100 0.022 0.000 0.815 41 G HN 0.096 nan 8.290 nan 0.000 0.649 42 L N 0.613 121.848 121.223 0.020 0.000 2.137 42 L HA -0.095 4.245 4.340 0.000 0.000 0.213 42 L C 2.882 179.767 176.870 0.025 0.000 1.085 42 L CA 0.978 55.831 54.840 0.020 0.000 0.760 42 L CB -0.741 41.329 42.059 0.018 0.000 0.893 42 L HN 0.254 nan 8.230 nan 0.000 0.434 43 L N -0.865 120.374 121.223 0.027 0.000 1.932 43 L HA -0.268 4.072 4.340 0.000 0.000 0.217 43 L C 2.529 179.422 176.870 0.037 0.000 1.077 43 L CA 1.623 56.482 54.840 0.031 0.000 0.765 43 L CB -0.596 41.482 42.059 0.031 0.000 0.888 43 L HN 0.289 nan 8.230 nan 0.000 0.433 44 E N -0.208 120.010 120.200 0.031 0.000 2.187 44 E HA -0.256 4.094 4.350 0.000 0.000 0.199 44 E C 1.952 178.573 176.600 0.035 0.000 1.004 44 E CA 1.216 57.634 56.400 0.030 0.000 0.813 44 E CB -0.038 29.666 29.700 0.006 0.000 0.736 44 E HN 0.471 nan 8.360 nan 0.000 0.468 45 K N 1.195 121.611 120.400 0.027 0.000 1.984 45 K HA -0.074 4.246 4.320 0.000 0.000 0.219 45 K C 0.802 177.442 176.600 0.067 0.000 1.033 45 K CA 0.868 57.172 56.287 0.029 0.000 0.983 45 K CB -0.181 32.330 32.500 0.018 0.000 0.762 45 K HN 0.054 nan 8.250 nan 0.000 0.445 46 E N 1.524 121.755 120.200 0.051 0.000 1.999 46 E HA 0.035 4.385 4.350 0.000 0.000 0.296 46 E C -0.050 176.581 176.600 0.052 0.000 1.187 46 E CA 0.097 56.528 56.400 0.051 0.000 1.229 46 E CB 0.120 29.839 29.700 0.033 0.000 1.131 46 E HN 0.182 nan 8.360 nan 0.000 0.478 47 L N 0.426 121.695 121.223 0.077 0.000 5.620 47 L HA -0.044 4.296 4.340 0.000 0.000 0.568 47 L C 0.636 177.564 176.870 0.097 0.000 0.669 47 L CA 0.088 54.965 54.840 0.062 0.000 2.361 47 L CB -0.698 41.393 42.059 0.053 0.000 1.820 47 L HN 0.317 nan 8.230 nan 0.000 0.571 48 Y N 1.313 121.604 120.300 -0.015 0.000 2.114 48 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 48 Y C 2.261 178.146 175.900 -0.024 0.000 1.165 48 Y CA 2.243 60.329 58.100 -0.023 0.000 1.148 48 Y CB -0.837 37.606 38.460 -0.029 0.000 0.972 48 Y HN 0.265 nan 8.280 nan 0.000 0.504 49 S N 0.731 116.286 115.700 -0.242 0.000 2.380 49 S HA -0.294 4.176 4.470 0.000 0.000 0.229 49 S C 2.317 176.795 174.600 -0.203 0.000 1.043 49 S CA 1.497 59.497 58.200 -0.333 0.000 1.038 49 S CB -1.015 62.080 63.200 -0.175 0.000 0.872 49 S HN 0.687 nan 8.310 nan 0.000 0.456 50 A N 0.760 123.525 122.820 -0.092 0.000 1.972 50 A HA 0.356 4.676 4.320 0.000 0.000 0.219 50 A C 1.514 179.071 177.584 -0.044 0.000 1.169 50 A CA 1.052 53.059 52.037 -0.049 0.000 0.635 50 A CB -1.108 17.887 19.000 -0.008 0.000 0.810 50 A HN 1.299 nan 8.150 nan 0.000 0.446 51 G N -0.281 108.500 108.800 -0.031 0.000 2.738 51 G HA2 -0.040 3.920 3.960 0.000 0.000 0.262 51 G HA3 -0.040 3.920 3.960 0.000 0.000 0.262 51 G C -0.219 174.703 174.900 0.036 0.000 1.032 51 G CA 0.063 45.168 45.100 0.008 0.000 1.278 51 G HN 1.420 nan 8.290 nan 0.000 0.537 52 L N -0.110 121.150 121.223 0.062 0.000 2.360 52 L HA 0.940 5.280 4.340 0.000 0.000 0.271 52 L C 0.838 177.730 176.870 0.037 0.000 1.057 52 L CA -0.565 54.305 54.840 0.051 0.000 0.803 52 L CB 2.074 44.162 42.059 0.047 0.000 1.207 52 L HN 0.771 nan 8.230 nan 0.000 0.445 53 A N 2.194 125.035 122.820 0.034 0.000 2.605 53 A HA 0.551 4.871 4.320 0.000 0.000 0.292 53 A C 0.222 177.806 177.584 -0.000 0.000 1.055 53 A CA -0.319 51.730 52.037 0.019 0.000 0.969 53 A CB 0.162 19.181 19.000 0.031 0.000 1.236 53 A HN 0.869 nan 8.150 nan 0.000 0.534 54 R N -2.136 118.338 120.500 -0.043 0.000 3.231 54 R HA 0.370 4.710 4.340 0.000 0.000 0.279 54 R C -2.287 173.882 176.300 -0.219 0.000 0.990 54 R CA -0.279 55.730 56.100 -0.151 0.000 0.879 54 R CB 0.929 31.074 30.300 -0.258 0.000 1.289 54 R HN 0.147 nan 8.270 nan 0.000 0.529 55 V N 2.523 122.314 119.914 -0.206 0.000 2.850 55 V HA 0.132 4.252 4.120 0.000 0.000 0.284 55 V C -0.677 175.372 176.094 -0.074 0.000 0.940 55 V CA -0.612 61.611 62.300 -0.127 0.000 1.131 55 V CB 0.913 32.720 31.823 -0.027 0.000 1.024 55 V HN 0.793 nan 8.190 nan 0.000 0.513 56 D N 1.744 122.062 120.400 -0.137 0.000 2.390 56 D HA 0.363 5.003 4.640 0.000 0.000 0.236 56 D C -0.310 176.048 176.300 0.096 0.000 1.189 56 D CA 0.782 54.793 54.000 0.019 0.000 0.887 56 D CB 0.695 41.538 40.800 0.072 0.000 1.198 56 D HN 0.395 nan 8.370 nan 0.000 0.444 57 I N 1.302 121.971 120.570 0.164 0.000 2.722 57 I HA 0.263 4.433 4.170 0.000 0.000 0.292 57 I C -0.675 175.612 176.117 0.283 0.000 1.267 57 I CA -0.607 60.814 61.300 0.203 0.000 1.036 57 I CB 2.044 40.189 38.000 0.240 0.000 1.281 57 I HN 0.430 nan 8.210 nan 0.000 0.423 58 E N 5.182 125.510 120.200 0.213 0.000 2.392 58 E HA 0.738 5.088 4.350 0.000 0.000 0.269 58 E C -1.222 175.452 176.600 0.124 0.000 0.924 58 E CA -0.936 55.600 56.400 0.228 0.000 0.784 58 E CB 3.245 33.033 29.700 0.147 0.000 1.292 58 E HN 0.456 nan 8.360 nan 0.000 0.447 59 R N -0.239 120.346 120.500 0.142 0.000 2.902 59 R HA 0.775 5.115 4.340 0.000 0.000 0.264 59 R C -0.551 175.794 176.300 0.075 0.000 1.059 59 R CA -0.377 55.744 56.100 0.034 0.000 0.935 59 R CB 1.042 31.264 30.300 -0.130 0.000 1.325 59 R HN 0.530 nan 8.270 nan 0.000 0.438 60 A N -0.383 122.459 122.820 0.036 0.000 1.429 60 A HA 0.605 4.925 4.320 0.000 0.000 0.212 60 A C -0.978 176.626 177.584 0.035 0.000 1.863 60 A CA 0.687 52.754 52.037 0.050 0.000 1.494 60 A CB 0.690 19.708 19.000 0.031 0.000 1.413 60 A HN 0.982 nan 8.150 nan 0.000 0.338 61 A N -0.105 122.715 122.820 -0.001 0.000 1.712 61 A HA 0.502 4.822 4.320 0.000 0.000 0.257 61 A C -0.494 177.074 177.584 -0.026 0.000 1.384 61 A CA 0.426 52.457 52.037 -0.010 0.000 1.166 61 A CB -0.906 18.099 19.000 0.009 0.000 1.052 61 A HN 0.921 nan 8.150 nan 0.000 0.575 62 D N 0.656 121.026 120.400 -0.051 0.000 2.813 62 D HA -0.100 4.540 4.640 0.000 0.000 0.241 62 D C -0.317 175.957 176.300 -0.045 0.000 1.071 62 D CA 1.644 55.613 54.000 -0.051 0.000 0.747 62 D CB -0.868 39.912 40.800 -0.035 0.000 1.077 62 D HN 1.032 nan 8.370 nan 0.000 0.436 63 N N -0.993 117.672 118.700 -0.057 0.000 2.555 63 N HA 0.556 5.296 4.740 0.000 0.000 0.265 63 N C -1.125 174.350 175.510 -0.059 0.000 1.135 63 N CA -0.659 52.366 53.050 -0.041 0.000 0.925 63 N CB 1.569 40.045 38.487 -0.019 0.000 1.662 63 N HN 0.197 nan 8.380 nan 0.000 0.489 64 V N -2.447 117.443 119.914 -0.041 0.000 2.711 64 V HA 0.785 4.905 4.120 0.000 0.000 0.304 64 V C 1.029 177.125 176.094 0.005 0.000 1.097 64 V CA -0.318 61.959 62.300 -0.038 0.000 0.906 64 V CB 0.884 32.666 31.823 -0.068 0.000 1.015 64 V HN 0.949 nan 8.190 nan 0.000 0.427 65 A N 3.526 126.367 122.820 0.035 0.000 1.845 65 A HA 0.120 4.441 4.320 0.000 0.000 0.215 65 A C 1.529 179.148 177.584 0.057 0.000 1.195 65 A CA 2.014 54.085 52.037 0.057 0.000 0.616 65 A CB -0.661 18.391 19.000 0.087 0.000 0.832 65 A HN 2.152 nan 8.150 nan 0.000 0.443 66 V N 0.397 120.350 119.914 0.065 0.000 4.935 66 V HA -0.230 3.890 4.120 0.000 0.000 0.273 66 V C 0.536 176.673 176.094 0.072 0.000 0.517 66 V CA 0.902 63.238 62.300 0.059 0.000 0.745 66 V CB -3.224 28.621 31.823 0.037 0.000 0.647 66 V HN 0.624 nan 8.190 nan 0.000 1.220 67 T N 0.513 115.128 114.554 0.102 0.000 2.930 67 T HA 0.434 4.784 4.350 0.000 0.000 0.306 67 T C 0.157 174.949 174.700 0.155 0.000 1.045 67 T CA -0.097 62.093 62.100 0.149 0.000 1.134 67 T CB 1.920 70.927 68.868 0.232 0.000 0.961 67 T HN 0.315 nan 8.240 nan 0.000 0.545 68 V N 3.684 123.713 119.914 0.193 0.000 2.444 68 V HA 0.255 4.375 4.120 0.000 0.000 0.294 68 V C -0.240 176.036 176.094 0.304 0.000 1.022 68 V CA -0.847 61.548 62.300 0.158 0.000 0.850 68 V CB 1.258 33.134 31.823 0.088 0.000 0.992 68 V HN 0.949 nan 8.190 nan 0.000 0.426 69 H N 3.551 122.641 119.070 0.032 0.000 2.702 69 H HA 0.459 5.015 4.556 0.000 0.000 0.252 69 H C -0.176 175.164 175.328 0.021 0.000 1.493 69 H CA -0.660 55.404 56.048 0.026 0.000 1.273 69 H CB 0.943 30.722 29.762 0.029 0.000 1.537 69 H HN 0.415 nan 8.280 nan 0.000 0.547 70 V N 1.055 121.045 119.914 0.126 0.000 3.369 70 V HA 0.369 4.489 4.120 0.000 0.000 0.309 70 V C 0.963 177.085 176.094 0.047 0.000 1.069 70 V CA -0.326 62.016 62.300 0.070 0.000 1.042 70 V CB 1.601 33.451 31.823 0.046 0.000 1.192 70 V HN 0.765 nan 8.190 nan 0.000 0.447 71 A N 1.026 123.861 122.820 0.024 0.000 2.610 71 A HA 0.472 4.792 4.320 0.000 0.000 0.291 71 A C 0.457 178.039 177.584 -0.003 0.000 1.116 71 A CA -0.058 51.985 52.037 0.011 0.000 0.963 71 A CB 0.010 19.015 19.000 0.008 0.000 1.220 71 A HN 0.687 nan 8.150 nan 0.000 0.530 72 K N 0.811 121.209 120.400 -0.004 0.000 3.446 72 K HA 0.158 4.478 4.320 0.000 0.000 0.168 72 K C -2.424 174.170 176.600 -0.010 0.000 1.108 72 K CA -0.613 55.665 56.287 -0.014 0.000 0.738 72 K CB 1.135 33.617 32.500 -0.029 0.000 0.912 72 K HN 0.108 nan 8.250 nan 0.000 0.541 73 P HA -0.113 nan 4.420 nan 0.000 0.223 73 P C 1.270 178.568 177.300 -0.003 0.000 1.144 73 P CA 1.140 64.241 63.100 0.002 0.000 0.783 73 P CB 0.184 31.887 31.700 0.005 0.000 0.771 74 G N 0.346 109.141 108.800 -0.008 0.000 2.516 74 G HA2 -0.191 3.769 3.960 0.000 0.000 0.221 74 G HA3 -0.191 3.769 3.960 0.000 0.000 0.221 74 G C 1.444 176.337 174.900 -0.011 0.000 1.107 74 G CA 0.600 45.694 45.100 -0.010 0.000 0.747 74 G HN 0.291 nan 8.290 nan 0.000 0.567 75 V N 0.314 120.220 119.914 -0.014 0.000 3.565 75 V HA -0.011 4.109 4.120 0.000 0.000 0.260 75 V C 2.695 178.785 176.094 -0.007 0.000 1.231 75 V CA 0.973 63.263 62.300 -0.016 0.000 1.100 75 V CB 0.629 32.435 31.823 -0.029 0.000 0.807 75 V HN 0.359 nan 8.190 nan 0.000 0.454 76 V N -0.963 118.951 119.914 -0.001 0.000 2.273 76 V HA -0.081 4.039 4.120 0.000 0.000 0.242 76 V C 2.104 178.202 176.094 0.007 0.000 1.035 76 V CA 1.489 63.793 62.300 0.007 0.000 1.013 76 V CB -0.661 31.171 31.823 0.015 0.000 0.652 76 V HN 0.339 nan 8.190 nan 0.000 0.452 77 I N 1.580 122.153 120.570 0.005 0.000 2.099 77 I HA 0.238 4.408 4.170 0.000 0.000 0.239 77 I C 1.595 177.713 176.117 0.002 0.000 1.066 77 I CA 1.815 63.117 61.300 0.005 0.000 1.324 77 I CB -1.121 36.881 38.000 0.003 0.000 1.037 77 I HN 0.774 nan 8.210 nan 0.000 0.401 78 G N 0.653 109.453 108.800 -0.001 0.000 2.483 78 G HA2 -0.160 3.800 3.960 0.000 0.000 0.521 78 G HA3 -0.160 3.800 3.960 0.000 0.000 0.521 78 G C -0.378 174.520 174.900 -0.003 0.000 1.278 78 G CA -0.376 44.723 45.100 -0.002 0.000 0.965 78 G HN 0.534 nan 8.290 nan 0.000 0.504 79 R N 0.579 121.077 120.500 -0.003 0.000 2.357 79 R HA 0.474 4.814 4.340 0.000 0.000 0.330 79 R C 1.408 177.707 176.300 -0.002 0.000 1.102 79 R CA 0.689 56.788 56.100 -0.003 0.000 0.974 79 R CB 0.280 30.578 30.300 -0.003 0.000 1.002 79 R HN 2.617 nan 8.270 nan 0.000 0.463 80 G N 2.209 111.008 108.800 -0.002 0.000 2.779 80 G HA2 -0.333 3.627 3.960 0.000 0.000 0.230 80 G HA3 -0.333 3.627 3.960 0.000 0.000 0.230 80 G C 0.647 175.547 174.900 -0.000 0.000 1.243 80 G CA 0.142 45.241 45.100 -0.001 0.000 0.769 80 G HN 1.554 nan 8.290 nan 0.000 0.516 81 G N -0.803 107.997 108.800 0.000 0.000 2.767 81 G HA2 0.313 4.273 3.960 0.000 0.000 0.228 81 G HA3 0.313 4.273 3.960 0.000 0.000 0.228 81 G C 0.121 175.022 174.900 0.002 0.000 1.271 81 G CA 0.981 46.082 45.100 0.001 0.000 1.029 81 G HN 0.642 nan 8.290 nan 0.000 0.543 82 E N -0.638 119.563 120.200 0.001 0.000 2.340 82 E HA 0.116 4.466 4.350 0.000 0.000 0.198 82 E C 2.307 178.909 176.600 0.002 0.000 0.961 82 E CA 0.116 56.517 56.400 0.001 0.000 0.905 82 E CB 0.462 30.163 29.700 0.001 0.000 0.884 82 E HN 0.243 nan 8.360 nan 0.000 0.491 83 R N 1.964 122.466 120.500 0.002 0.000 2.064 83 R HA -0.028 4.312 4.340 0.000 0.000 0.228 83 R C 2.109 178.412 176.300 0.006 0.000 1.144 83 R CA 1.268 57.370 56.100 0.004 0.000 0.932 83 R CB -0.876 29.425 30.300 0.003 0.000 0.833 83 R HN 0.189 nan 8.270 nan 0.000 0.429 84 I N 0.525 121.099 120.570 0.007 0.000 2.479 84 I HA -0.316 3.854 4.170 0.000 0.000 0.258 84 I C 1.887 178.009 176.117 0.008 0.000 1.165 84 I CA 1.392 62.698 61.300 0.010 0.000 1.422 84 I CB -0.065 37.942 38.000 0.011 0.000 1.087 84 I HN 0.163 nan 8.210 nan 0.000 0.441 85 R N 0.659 121.162 120.500 0.006 0.000 2.093 85 R HA -0.080 4.260 4.340 0.000 0.000 0.224 85 R C 2.029 178.332 176.300 0.004 0.000 1.101 85 R CA 1.933 58.036 56.100 0.005 0.000 0.979 85 R CB -0.737 29.565 30.300 0.003 0.000 0.877 85 R HN 0.465 nan 8.270 nan 0.000 0.441 86 V N -1.228 118.689 119.914 0.005 0.000 3.380 86 V HA 0.095 4.215 4.120 0.000 0.000 0.268 86 V C 1.486 177.584 176.094 0.006 0.000 1.168 86 V CA 1.008 63.310 62.300 0.005 0.000 1.156 86 V CB -0.335 31.491 31.823 0.004 0.000 0.785 86 V HN 0.176 nan 8.190 nan 0.000 0.487 87 L N -0.386 120.842 121.223 0.008 0.000 2.269 87 L HA 0.218 4.558 4.340 0.000 0.000 0.200 87 L C 2.925 179.800 176.870 0.009 0.000 1.069 87 L CA 0.745 55.591 54.840 0.010 0.000 0.804 87 L CB -0.514 41.552 42.059 0.013 0.000 0.987 87 L HN 0.134 nan 8.230 nan 0.000 0.468 88 R N 0.618 121.123 120.500 0.008 0.000 2.139 88 R HA -0.238 4.102 4.340 0.000 0.000 0.243 88 R C 2.082 178.383 176.300 0.003 0.000 1.145 88 R CA 1.667 57.770 56.100 0.006 0.000 0.976 88 R CB -0.397 29.907 30.300 0.005 0.000 0.866 88 R HN 0.314 nan 8.270 nan 0.000 0.449 89 E N 1.531 121.733 120.200 0.003 0.000 2.038 89 E HA -0.217 4.133 4.350 0.000 0.000 0.195 89 E C 1.651 178.252 176.600 0.002 0.000 1.000 89 E CA 1.637 58.038 56.400 0.002 0.000 0.803 89 E CB -0.058 29.644 29.700 0.002 0.000 0.750 89 E HN 0.223 nan 8.360 nan 0.000 0.448 90 E N 0.582 120.785 120.200 0.004 0.000 2.028 90 E HA -0.133 4.217 4.350 0.000 0.000 0.191 90 E C 2.455 179.057 176.600 0.004 0.000 0.988 90 E CA 1.157 57.560 56.400 0.005 0.000 0.799 90 E CB -0.573 29.132 29.700 0.008 0.000 0.755 90 E HN 0.366 nan 8.360 nan 0.000 0.447 91 L N 0.453 121.679 121.223 0.004 0.000 2.103 91 L HA -0.263 4.077 4.340 0.000 0.000 0.215 91 L C 2.355 179.223 176.870 -0.004 0.000 1.080 91 L CA 1.643 56.484 54.840 0.002 0.000 0.764 91 L CB -0.451 41.610 42.059 0.003 0.000 0.890 91 L HN 0.106 nan 8.230 nan 0.000 0.435 92 A N -1.141 121.676 122.820 -0.005 0.000 2.085 92 A HA -0.060 4.260 4.320 0.000 0.000 0.208 92 A C 2.226 179.806 177.584 -0.007 0.000 1.191 92 A CA 0.316 52.348 52.037 -0.008 0.000 0.799 92 A CB -0.151 18.844 19.000 -0.009 0.000 0.877 92 A HN 0.216 nan 8.150 nan 0.000 0.473 93 K N -0.051 120.347 120.400 -0.003 0.000 2.366 93 K HA -0.196 4.124 4.320 0.000 0.000 0.202 93 K C 1.232 177.831 176.600 -0.003 0.000 1.045 93 K CA 1.902 58.188 56.287 -0.002 0.000 0.934 93 K CB -0.204 32.296 32.500 0.000 0.000 0.746 93 K HN 0.543 nan 8.250 nan 0.000 0.470 94 L N -4.162 117.060 121.223 -0.003 0.000 2.766 94 L HA 0.281 4.621 4.340 0.000 0.000 0.241 94 L C 0.340 177.206 176.870 -0.007 0.000 1.080 94 L CA 0.002 54.840 54.840 -0.003 0.000 0.909 94 L CB 0.156 42.216 42.059 0.001 0.000 1.277 94 L HN -0.289 nan 8.230 nan 0.000 0.510 95 T N 2.332 116.880 114.554 -0.010 0.000 3.254 95 T HA 0.569 4.919 4.350 0.000 0.000 0.385 95 T C 0.666 175.353 174.700 -0.021 0.000 1.528 95 T CA -0.339 61.751 62.100 -0.018 0.000 1.212 95 T CB 0.372 69.226 68.868 -0.023 0.000 1.145 95 T HN 0.403 nan 8.240 nan 0.000 0.631 96 G N 3.028 111.816 108.800 -0.021 0.000 2.298 96 G HA2 0.315 4.275 3.960 0.000 0.000 0.284 96 G HA3 0.315 4.275 3.960 0.000 0.000 0.284 96 G C -0.066 174.818 174.900 -0.027 0.000 1.013 96 G CA 0.283 45.370 45.100 -0.021 0.000 1.365 96 G HN 0.590 nan 8.290 nan 0.000 0.415 97 K N 1.330 121.714 120.400 -0.027 0.000 2.735 97 K HA 0.103 4.423 4.320 0.000 0.000 0.295 97 K C -0.893 175.690 176.600 -0.029 0.000 1.052 97 K CA -0.958 55.308 56.287 -0.034 0.000 0.853 97 K CB 0.788 33.258 32.500 -0.048 0.000 1.535 97 K HN 0.240 nan 8.250 nan 0.000 0.383 98 N N 2.275 120.956 118.700 -0.031 0.000 2.671 98 N HA 0.064 4.804 4.740 0.000 0.000 0.274 98 N C -0.725 174.769 175.510 -0.026 0.000 1.188 98 N CA 0.017 53.053 53.050 -0.024 0.000 1.065 98 N CB -0.028 38.446 38.487 -0.023 0.000 1.415 98 N HN 0.380 nan 8.380 nan 0.000 0.511 99 V N 1.630 121.532 119.914 -0.021 0.000 2.299 99 V HA 0.583 4.703 4.120 0.000 0.000 0.255 99 V C 1.046 177.137 176.094 -0.006 0.000 1.100 99 V CA -1.189 61.101 62.300 -0.017 0.000 0.938 99 V CB -0.272 31.541 31.823 -0.016 0.000 1.139 99 V HN 0.440 nan 8.190 nan 0.000 0.490 100 A N 5.136 127.955 122.820 -0.002 0.000 2.251 100 A HA 0.801 5.121 4.320 0.000 0.000 0.277 100 A C 0.036 177.628 177.584 0.014 0.000 1.313 100 A CA -0.408 51.633 52.037 0.007 0.000 0.813 100 A CB 0.482 19.489 19.000 0.012 0.000 1.210 100 A HN 1.505 nan 8.150 nan 0.000 0.509 101 L N 0.008 121.243 121.223 0.021 0.000 3.096 101 L HA 0.180 4.520 4.340 0.000 0.000 0.242 101 L C -1.476 175.414 176.870 0.033 0.000 0.957 101 L CA -0.545 54.313 54.840 0.029 0.000 1.141 101 L CB 0.547 42.620 42.059 0.023 0.000 1.584 101 L HN 0.863 nan 8.230 nan 0.000 0.570 102 N N 2.530 121.258 118.700 0.046 0.000 2.491 102 N HA 0.708 5.448 4.740 0.000 0.000 0.279 102 N C -0.849 174.696 175.510 0.059 0.000 1.236 102 N CA -0.494 52.584 53.050 0.047 0.000 0.982 102 N CB 2.277 40.796 38.487 0.053 0.000 1.194 102 N HN 0.221 nan 8.380 nan 0.000 0.582 103 V N 0.851 120.795 119.914 0.051 0.000 2.818 103 V HA 0.088 4.208 4.120 0.000 0.000 0.256 103 V C -0.616 175.495 176.094 0.029 0.000 0.925 103 V CA -0.672 61.661 62.300 0.057 0.000 0.908 103 V CB 1.287 33.133 31.823 0.039 0.000 1.052 103 V HN 0.501 nan 8.190 nan 0.000 0.498 104 Q N 2.750 122.558 119.800 0.013 0.000 2.256 104 Q HA 0.419 4.759 4.340 0.000 0.000 0.254 104 Q C -0.195 175.776 176.000 -0.048 0.000 0.916 104 Q CA -0.043 55.713 55.803 -0.077 0.000 0.932 104 Q CB 2.199 30.788 28.738 -0.248 0.000 1.207 104 Q HN 0.865 nan 8.270 nan 0.000 0.426 105 E N 1.771 121.950 120.200 -0.036 0.000 2.277 105 E HA 0.285 4.635 4.350 0.000 0.000 0.274 105 E C -0.959 175.632 176.600 -0.016 0.000 1.022 105 E CA -0.665 55.729 56.400 -0.010 0.000 0.853 105 E CB 1.210 30.907 29.700 -0.006 0.000 1.086 105 E HN 0.288 nan 8.360 nan 0.000 0.397 106 V N 5.054 124.974 119.914 0.009 0.000 2.427 106 V HA -0.037 4.083 4.120 0.000 0.000 0.268 106 V C 0.817 176.912 176.094 0.002 0.000 1.046 106 V CA -0.189 62.118 62.300 0.012 0.000 0.970 106 V CB 0.802 32.644 31.823 0.031 0.000 1.001 106 V HN 0.792 nan 8.190 nan 0.000 0.476 107 Q N 2.757 122.554 119.800 -0.004 0.000 2.030 107 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 107 Q C 1.111 177.109 176.000 -0.003 0.000 0.986 107 Q CA 1.643 57.442 55.803 -0.006 0.000 0.843 107 Q CB -0.120 28.613 28.738 -0.009 0.000 0.904 107 Q HN 0.753 nan 8.270 nan 0.000 0.420 108 N N -1.029 117.671 118.700 0.001 0.000 2.504 108 N HA 0.176 4.916 4.740 0.000 0.000 0.280 108 N C -2.451 173.062 175.510 0.005 0.000 1.052 108 N CA -1.664 51.387 53.050 0.001 0.000 0.887 108 N CB 1.736 40.223 38.487 -0.001 0.000 1.323 108 N HN -0.184 nan 8.380 nan 0.000 0.509 109 P HA 0.042 nan 4.420 nan 0.000 0.217 109 P C 0.860 178.160 177.300 0.000 0.000 1.151 109 P CA 0.738 63.840 63.100 0.003 0.000 0.828 109 P CB 0.456 32.154 31.700 -0.003 0.000 0.788 110 N N -0.371 118.328 118.700 -0.002 0.000 2.348 110 N HA -0.093 4.647 4.740 0.000 0.000 0.185 110 N C 1.064 176.577 175.510 0.005 0.000 1.019 110 N CA 0.983 54.032 53.050 -0.002 0.000 0.880 110 N CB -0.378 38.108 38.487 -0.001 0.000 0.965 110 N HN 0.286 nan 8.380 nan 0.000 0.437 111 L N -0.408 120.820 121.223 0.009 0.000 2.872 111 L HA 0.197 4.537 4.340 0.000 0.000 0.245 111 L C 0.751 177.635 176.870 0.023 0.000 1.211 111 L CA -0.043 54.807 54.840 0.017 0.000 1.013 111 L CB 0.425 42.491 42.059 0.012 0.000 1.326 111 L HN -0.135 nan 8.230 nan 0.000 0.525 112 S N -0.098 115.612 115.700 0.018 0.000 2.384 112 S HA 0.463 4.933 4.470 0.000 0.000 0.227 112 S C 1.352 175.954 174.600 0.003 0.000 1.257 112 S CA 0.247 58.460 58.200 0.022 0.000 1.249 112 S CB 0.135 63.353 63.200 0.029 0.000 1.018 112 S HN 0.404 nan 8.310 nan 0.000 0.478 113 A N 3.622 126.441 122.820 -0.003 0.000 1.464 113 A HA -0.277 4.043 4.320 0.000 0.000 0.368 113 A C -0.633 176.900 177.584 -0.085 0.000 4.991 113 A CA 2.746 54.757 52.037 -0.044 0.000 1.018 113 A CB -2.712 16.255 19.000 -0.055 0.000 0.583 113 A HN 0.585 nan 8.150 nan 0.000 0.501 114 P HA -0.168 nan 4.420 nan 0.000 0.218 114 P C 1.484 178.739 177.300 -0.074 0.000 1.150 114 P CA 1.661 64.697 63.100 -0.106 0.000 0.841 114 P CB -0.210 31.448 31.700 -0.070 0.000 0.784 115 L N -1.637 119.561 121.223 -0.042 0.000 2.056 115 L HA -0.127 4.213 4.340 0.000 0.000 0.207 115 L C 2.302 179.147 176.870 -0.042 0.000 1.078 115 L CA 1.310 56.133 54.840 -0.027 0.000 0.749 115 L CB -1.166 40.886 42.059 -0.011 0.000 0.901 115 L HN -0.098 nan 8.230 nan 0.000 0.433 116 V N 0.036 119.922 119.914 -0.047 0.000 2.343 116 V HA -0.244 3.876 4.120 0.000 0.000 0.247 116 V C 2.754 178.805 176.094 -0.072 0.000 1.051 116 V CA 1.642 63.911 62.300 -0.050 0.000 1.036 116 V CB -1.212 30.588 31.823 -0.039 0.000 0.654 116 V HN 0.434 nan 8.190 nan 0.000 0.451 117 A N 0.137 122.897 122.820 -0.100 0.000 1.834 117 A HA -0.309 4.011 4.320 0.000 0.000 0.216 117 A C 2.205 179.710 177.584 -0.132 0.000 1.203 117 A CA 2.135 54.092 52.037 -0.134 0.000 0.621 117 A CB -0.820 18.060 19.000 -0.200 0.000 0.841 117 A HN 0.566 nan 8.150 nan 0.000 0.446 118 Q N -0.888 118.837 119.800 -0.125 0.000 2.268 118 Q HA -0.244 4.096 4.340 0.000 0.000 0.210 118 Q C 2.216 178.183 176.000 -0.054 0.000 0.988 118 Q CA 1.759 57.509 55.803 -0.089 0.000 0.883 118 Q CB -0.264 28.463 28.738 -0.018 0.000 0.911 118 Q HN 0.676 nan 8.270 nan 0.000 0.430 119 R N 0.210 120.671 120.500 -0.064 0.000 2.075 119 R HA -0.153 4.187 4.340 0.000 0.000 0.230 119 R C 2.081 178.314 176.300 -0.111 0.000 1.140 119 R CA 1.626 57.681 56.100 -0.076 0.000 0.928 119 R CB -0.311 29.948 30.300 -0.069 0.000 0.834 119 R HN 0.117 nan 8.270 nan 0.000 0.429 120 V N 1.506 121.358 119.914 -0.103 0.000 2.220 120 V HA -0.296 3.824 4.120 0.000 0.000 0.246 120 V C 2.551 178.576 176.094 -0.115 0.000 1.049 120 V CA 2.088 64.324 62.300 -0.107 0.000 1.003 120 V CB -1.128 30.654 31.823 -0.069 0.000 0.634 120 V HN 0.654 nan 8.190 nan 0.000 0.444 121 A N -0.621 122.137 122.820 -0.104 0.000 1.957 121 A HA -0.407 3.913 4.320 0.000 0.000 0.224 121 A C 2.108 179.638 177.584 -0.089 0.000 1.287 121 A CA 2.738 54.714 52.037 -0.101 0.000 0.682 121 A CB -0.795 18.117 19.000 -0.147 0.000 0.833 121 A HN 0.697 nan 8.150 nan 0.000 0.482 122 E N -0.889 119.251 120.200 -0.100 0.000 2.013 122 E HA -0.280 4.070 4.350 0.000 0.000 0.202 122 E C 2.337 178.834 176.600 -0.172 0.000 1.018 122 E CA 1.579 57.919 56.400 -0.101 0.000 0.834 122 E CB -0.341 29.298 29.700 -0.101 0.000 0.770 122 E HN 0.803 nan 8.360 nan 0.000 0.459 123 Q N 0.317 119.905 119.800 -0.354 0.000 2.103 123 Q HA -0.254 4.087 4.340 0.000 0.000 0.213 123 Q C 2.350 178.265 176.000 -0.143 0.000 1.008 123 Q CA 1.755 57.138 55.803 -0.699 0.000 0.879 123 Q CB -0.475 27.758 28.738 -0.842 0.000 0.946 123 Q HN 0.393 nan 8.270 nan 0.000 0.413 124 I N 0.801 121.355 120.570 -0.026 0.000 2.127 124 I HA -0.301 3.869 4.170 0.000 0.000 0.241 124 I C 2.181 178.377 176.117 0.131 0.000 1.075 124 I CA 1.527 62.888 61.300 0.102 0.000 1.334 124 I CB -0.339 37.704 38.000 0.072 0.000 1.040 124 I HN 0.270 nan 8.210 nan 0.000 0.405 125 E N 0.463 120.696 120.200 0.054 0.000 2.160 125 E HA -0.202 4.148 4.350 0.000 0.000 0.195 125 E C 1.400 178.048 176.600 0.079 0.000 0.991 125 E CA 0.866 57.289 56.400 0.038 0.000 0.810 125 E CB -0.089 29.605 29.700 -0.009 0.000 0.742 125 E HN 0.453 nan 8.360 nan 0.000 0.466 126 R N 1.089 121.660 120.500 0.118 0.000 3.081 126 R HA 0.172 4.512 4.340 0.000 0.000 0.280 126 R C -0.542 175.977 176.300 0.364 0.000 1.372 126 R CA -0.296 55.934 56.100 0.217 0.000 1.242 126 R CB 0.078 30.518 30.300 0.234 0.000 1.316 126 R HN -0.071 nan 8.270 nan 0.000 0.585 127 R N 0.319 120.983 120.500 0.273 0.000 2.884 127 R HA -0.210 4.130 4.340 0.000 0.000 0.251 127 R C -1.004 175.452 176.300 0.259 0.000 0.870 127 R CA 0.617 56.862 56.100 0.243 0.000 0.647 127 R CB -1.672 28.723 30.300 0.158 0.000 1.415 127 R HN 0.150 nan 8.270 nan 0.000 0.513 128 F N -0.160 119.819 119.950 0.049 0.000 2.497 128 F HA 0.630 5.157 4.527 0.000 0.000 0.331 128 F C 0.908 176.723 175.800 0.026 0.000 1.060 128 F CA -1.155 56.864 58.000 0.031 0.000 0.989 128 F CB 1.178 40.193 39.000 0.026 0.000 1.245 128 F HN 0.290 nan 8.300 nan 0.000 0.486 129 A N 2.096 124.994 122.820 0.129 0.000 2.541 129 A HA 0.354 4.674 4.320 0.000 0.000 0.293 129 A C 0.897 178.561 177.584 0.134 0.000 1.307 129 A CA -0.183 51.904 52.037 0.082 0.000 0.978 129 A CB -0.785 18.235 19.000 0.032 0.000 1.111 129 A HN 0.682 nan 8.150 nan 0.000 0.535 130 V N 3.937 123.918 119.914 0.111 0.000 2.255 130 V HA -0.315 3.805 4.120 0.000 0.000 0.247 130 V C 2.682 178.821 176.094 0.075 0.000 1.051 130 V CA 2.559 64.917 62.300 0.097 0.000 1.018 130 V CB -0.936 30.932 31.823 0.075 0.000 0.641 130 V HN 1.034 nan 8.190 nan 0.000 0.445 131 R N 0.526 121.063 120.500 0.061 0.000 2.105 131 R HA -0.216 4.124 4.340 0.000 0.000 0.239 131 R C 2.467 178.799 176.300 0.053 0.000 1.135 131 R CA 2.035 58.168 56.100 0.055 0.000 0.967 131 R CB -0.453 29.877 30.300 0.049 0.000 0.861 131 R HN 0.513 nan 8.270 nan 0.000 0.442 132 R N 0.101 120.637 120.500 0.060 0.000 2.081 132 R HA -0.118 4.222 4.340 0.000 0.000 0.235 132 R C 2.045 178.389 176.300 0.073 0.000 1.131 132 R CA 1.692 57.830 56.100 0.062 0.000 0.960 132 R CB -0.448 29.893 30.300 0.067 0.000 0.856 132 R HN 0.343 nan 8.270 nan 0.000 0.436 133 A N 1.232 124.108 122.820 0.094 0.000 1.972 133 A HA -0.090 4.230 4.320 0.000 0.000 0.219 133 A C 2.060 179.665 177.584 0.035 0.000 1.169 133 A CA 1.081 53.165 52.037 0.078 0.000 0.635 133 A CB -0.284 18.766 19.000 0.082 0.000 0.810 133 A HN 0.311 nan 8.150 nan 0.000 0.446 134 I N -0.298 120.291 120.570 0.031 0.000 2.193 134 I HA -0.127 4.043 4.170 0.000 0.000 0.240 134 I C 2.120 178.236 176.117 -0.002 0.000 1.084 134 I CA 1.418 62.723 61.300 0.009 0.000 1.365 134 I CB -1.256 36.751 38.000 0.011 0.000 1.064 134 I HN 0.305 nan 8.210 nan 0.000 0.410 135 K N 0.301 120.706 120.400 0.009 0.000 2.365 135 K HA -0.139 4.182 4.320 0.000 0.000 0.199 135 K C 2.024 178.630 176.600 0.010 0.000 1.045 135 K CA 0.562 56.851 56.287 0.003 0.000 0.962 135 K CB 0.045 32.553 32.500 0.013 0.000 0.759 135 K HN 0.360 nan 8.250 nan 0.000 0.469 136 Q N 0.034 119.846 119.800 0.020 0.000 2.212 136 Q HA -0.028 4.312 4.340 0.000 0.000 0.199 136 Q C 1.811 177.819 176.000 0.013 0.000 0.950 136 Q CA 0.857 56.675 55.803 0.024 0.000 0.863 136 Q CB 0.159 28.923 28.738 0.044 0.000 0.944 136 Q HN 0.280 nan 8.270 nan 0.000 0.465 137 A N -0.317 122.506 122.820 0.005 0.000 1.903 137 A HA -0.036 4.284 4.320 0.000 0.000 0.213 137 A C 2.071 179.651 177.584 -0.007 0.000 1.185 137 A CA 0.784 52.818 52.037 -0.005 0.000 0.628 137 A CB -0.436 18.555 19.000 -0.015 0.000 0.830 137 A HN 0.255 nan 8.150 nan 0.000 0.446 138 V N 0.076 119.983 119.914 -0.012 0.000 2.626 138 V HA -0.240 3.880 4.120 0.000 0.000 0.252 138 V C 2.706 178.798 176.094 -0.004 0.000 1.067 138 V CA 2.310 64.602 62.300 -0.014 0.000 1.081 138 V CB -0.451 31.350 31.823 -0.037 0.000 0.686 138 V HN 0.718 nan 8.190 nan 0.000 0.468 139 Q N 0.704 120.504 119.800 -0.001 0.000 2.079 139 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 139 Q C 2.295 178.298 176.000 0.006 0.000 0.974 139 Q CA 1.752 57.557 55.803 0.005 0.000 0.840 139 Q CB -0.471 28.271 28.738 0.008 0.000 0.898 139 Q HN 0.537 nan 8.270 nan 0.000 0.430 140 R N -0.844 119.659 120.500 0.005 0.000 2.249 140 R HA -0.084 4.256 4.340 0.000 0.000 0.230 140 R C 1.110 177.412 176.300 0.004 0.000 1.121 140 R CA 1.197 57.300 56.100 0.003 0.000 0.997 140 R CB 0.092 30.392 30.300 -0.000 0.000 0.867 140 R HN 0.244 nan 8.270 nan 0.000 0.465 141 V N -0.173 119.745 119.914 0.006 0.000 3.263 141 V HA -0.030 4.091 4.120 0.000 0.000 0.248 141 V C 1.858 177.961 176.094 0.015 0.000 1.145 141 V CA 0.603 62.910 62.300 0.012 0.000 1.107 141 V CB 0.475 32.309 31.823 0.019 0.000 0.797 141 V HN 0.262 nan 8.190 nan 0.000 0.467 142 M N -0.521 119.088 119.600 0.014 0.000 2.466 142 M HA 0.091 4.571 4.480 0.000 0.000 0.265 142 M C 1.865 178.172 176.300 0.011 0.000 1.122 142 M CA 0.929 56.239 55.300 0.016 0.000 1.157 142 M CB -0.812 31.799 32.600 0.017 0.000 1.352 142 M HN 0.331 nan 8.290 nan 0.000 0.464 143 E N 1.160 121.365 120.200 0.009 0.000 2.526 143 E HA -0.050 4.300 4.350 0.000 0.000 0.198 143 E C 0.181 176.784 176.600 0.005 0.000 1.091 143 E CA 0.456 56.860 56.400 0.007 0.000 0.880 143 E CB 0.218 29.922 29.700 0.007 0.000 0.873 143 E HN 0.374 nan 8.360 nan 0.000 0.527 144 S N -1.021 114.682 115.700 0.005 0.000 2.901 144 S HA 0.385 4.855 4.470 0.000 0.000 0.248 144 S C 0.213 174.813 174.600 0.000 0.000 1.021 144 S CA -0.279 57.923 58.200 0.002 0.000 1.090 144 S CB 0.697 63.898 63.200 0.002 0.000 1.039 144 S HN 0.286 nan 8.310 nan 0.000 0.514 145 G N 0.484 109.285 108.800 0.000 0.000 3.295 145 G HA2 0.396 4.356 3.960 0.000 0.000 0.627 145 G HA3 0.396 4.356 3.960 0.000 0.000 0.627 145 G C -0.118 174.778 174.900 -0.007 0.000 0.847 145 G CA -0.255 44.843 45.100 -0.005 0.000 0.907 145 G HN 1.969 nan 8.290 nan 0.000 0.502 146 A N 2.933 125.748 122.820 -0.008 0.000 2.586 146 A HA 0.742 5.062 4.320 0.000 0.000 0.298 146 A C 0.555 178.136 177.584 -0.005 0.000 1.013 146 A CA 0.210 52.239 52.037 -0.014 0.000 0.707 146 A CB 0.760 19.771 19.000 0.019 0.000 1.276 146 A HN 0.669 nan 8.150 nan 0.000 0.414 147 K N 0.178 120.540 120.400 -0.064 0.000 2.418 147 K HA 0.263 4.583 4.320 0.000 0.000 0.195 147 K C 0.806 177.601 176.600 0.325 0.000 1.035 147 K CA 1.337 57.620 56.287 -0.006 0.000 1.003 147 K CB 0.397 32.632 32.500 -0.441 0.000 0.793 147 K HN 1.309 nan 8.250 nan 0.000 0.494 148 G N -0.602 108.386 108.800 0.313 0.000 2.579 148 G HA2 0.595 4.555 3.960 0.000 0.000 0.292 148 G HA3 0.595 4.555 3.960 0.000 0.000 0.292 148 G C -1.788 173.227 174.900 0.192 0.000 1.484 148 G CA -0.178 45.105 45.100 0.305 0.000 0.813 148 G HN 0.139 nan 8.290 nan 0.000 0.515 149 A N 0.355 123.234 122.820 0.098 0.000 2.569 149 A HA 1.010 5.330 4.320 0.000 0.000 0.290 149 A C -0.701 176.886 177.584 0.004 0.000 1.136 149 A CA -0.708 51.367 52.037 0.063 0.000 0.710 149 A CB 2.337 21.355 19.000 0.030 0.000 1.303 149 A HN 1.348 nan 8.150 nan 0.000 0.413 150 K N 0.335 120.740 120.400 0.009 0.000 2.554 150 K HA 0.447 4.767 4.320 0.000 0.000 0.292 150 K C -2.165 174.454 176.600 0.032 0.000 1.117 150 K CA -0.300 55.944 56.287 -0.071 0.000 1.080 150 K CB 1.047 33.471 32.500 -0.127 0.000 1.401 150 K HN 0.751 nan 8.250 nan 0.000 0.437 151 V N 4.656 124.523 119.914 -0.078 0.000 2.914 151 V HA 0.699 4.820 4.120 0.000 0.000 0.314 151 V C -0.365 175.707 176.094 -0.038 0.000 1.084 151 V CA -0.868 61.429 62.300 -0.005 0.000 0.963 151 V CB 1.937 33.748 31.823 -0.020 0.000 1.025 151 V HN 0.643 nan 8.190 nan 0.000 0.432 152 I N 2.084 122.693 120.570 0.064 0.000 2.607 152 I HA 0.620 4.790 4.170 0.000 0.000 0.290 152 I C -0.993 175.197 176.117 0.122 0.000 1.129 152 I CA -0.876 60.486 61.300 0.105 0.000 1.042 152 I CB 2.162 40.275 38.000 0.188 0.000 1.242 152 I HN 0.265 nan 8.210 nan 0.000 0.421 153 V N 3.580 123.565 119.914 0.118 0.000 2.667 153 V HA 0.460 4.580 4.120 0.000 0.000 0.308 153 V C 0.618 176.784 176.094 0.121 0.000 1.048 153 V CA -0.372 61.993 62.300 0.108 0.000 0.928 153 V CB 1.908 33.780 31.823 0.083 0.000 1.004 153 V HN 1.013 nan 8.190 nan 0.000 0.444 154 S N 3.390 119.162 115.700 0.120 0.000 2.207 154 S HA 0.519 4.989 4.470 0.000 0.000 0.226 154 S C 0.506 175.157 174.600 0.086 0.000 1.286 154 S CA 0.200 58.465 58.200 0.109 0.000 1.004 154 S CB 0.069 63.341 63.200 0.119 0.000 0.907 154 S HN 1.155 nan 8.310 nan 0.000 0.443 155 G N -2.193 106.653 108.800 0.076 0.000 2.537 155 G HA2 0.586 4.546 3.960 0.000 0.000 0.323 155 G HA3 0.586 4.546 3.960 0.000 0.000 0.323 155 G C -0.380 174.556 174.900 0.059 0.000 1.207 155 G CA -1.052 44.082 45.100 0.057 0.000 0.976 155 G HN 0.612 nan 8.290 nan 0.000 0.487 156 R N -1.260 119.257 120.500 0.028 0.000 3.704 156 R HA -0.138 4.202 4.340 0.000 0.000 0.400 156 R C 0.341 176.592 176.300 -0.081 0.000 1.089 156 R CA 0.142 56.243 56.100 0.002 0.000 0.966 156 R CB -2.088 28.266 30.300 0.091 0.000 1.633 156 R HN 0.599 nan 8.270 nan 0.000 0.511 157 I N 1.046 121.585 120.570 -0.052 0.000 2.880 157 I HA -0.105 4.065 4.170 0.000 0.000 0.296 157 I C 1.763 177.770 176.117 -0.183 0.000 1.220 157 I CA 1.845 63.103 61.300 -0.070 0.000 1.435 157 I CB 0.273 38.263 38.000 -0.017 0.000 1.339 157 I HN 0.489 nan 8.210 nan 0.000 0.583 158 G N 4.490 113.170 108.800 -0.200 0.000 2.337 158 G HA2 -0.204 3.757 3.960 0.000 0.000 0.290 158 G HA3 -0.204 3.757 3.960 0.000 0.000 0.290 158 G C 1.070 175.684 174.900 -0.476 0.000 1.003 158 G CA 0.782 45.734 45.100 -0.247 0.000 0.825 158 G HN 1.692 nan 8.290 nan 0.000 0.509 159 G N -1.661 106.528 108.800 -1.018 0.000 2.212 159 G HA2 0.097 4.057 3.960 0.000 0.000 0.266 159 G HA3 0.097 4.057 3.960 0.000 0.000 0.266 159 G C 1.140 175.805 174.900 -0.391 0.000 0.978 159 G CA 1.256 45.681 45.100 -1.124 0.000 0.632 159 G HN 2.339 nan 8.290 nan 0.000 0.537 160 A N -0.065 122.596 122.820 -0.266 0.000 2.567 160 A HA 0.437 4.757 4.320 0.000 0.000 0.236 160 A C 1.196 178.734 177.584 -0.076 0.000 1.088 160 A CA 1.670 53.632 52.037 -0.124 0.000 0.776 160 A CB 0.134 19.080 19.000 -0.090 0.000 1.033 160 A HN 0.782 nan 8.150 nan 0.000 0.513 161 E N -0.897 119.281 120.200 -0.036 0.000 2.364 161 E HA 0.002 4.352 4.350 0.000 0.000 0.196 161 E C 0.464 177.062 176.600 -0.004 0.000 0.990 161 E CA 0.173 56.568 56.400 -0.010 0.000 0.886 161 E CB 0.171 29.870 29.700 -0.002 0.000 0.866 161 E HN 0.630 nan 8.360 nan 0.000 0.493 162 Q N 1.327 121.121 119.800 -0.011 0.000 2.490 162 Q HA 0.330 4.670 4.340 0.000 0.000 0.226 162 Q C -1.092 174.907 176.000 -0.002 0.000 1.132 162 Q CA -0.259 55.541 55.803 -0.005 0.000 0.928 162 Q CB 0.689 29.422 28.738 -0.007 0.000 1.299 162 Q HN 0.253 nan 8.270 nan 0.000 0.528 163 A N 4.637 127.461 122.820 0.007 0.000 2.584 163 A HA 0.189 4.509 4.320 0.000 0.000 0.239 163 A C 0.048 177.641 177.584 0.015 0.000 1.043 163 A CA 0.448 52.495 52.037 0.016 0.000 0.756 163 A CB 0.238 19.253 19.000 0.025 0.000 0.963 163 A HN 0.906 nan 8.150 nan 0.000 0.511 164 R N 0.312 120.825 120.500 0.022 0.000 3.361 164 R HA 0.767 5.107 4.340 0.000 0.000 0.188 164 R C -0.996 175.331 176.300 0.045 0.000 1.441 164 R CA -0.577 55.538 56.100 0.026 0.000 0.810 164 R CB 0.988 31.301 30.300 0.022 0.000 1.658 164 R HN 0.582 nan 8.270 nan 0.000 0.483 165 T N 1.322 115.912 114.554 0.060 0.000 4.209 165 T HA 0.047 4.397 4.350 0.000 0.000 0.319 165 T C -1.873 172.907 174.700 0.134 0.000 0.730 165 T CA -0.526 61.632 62.100 0.096 0.000 0.949 165 T CB 1.050 69.975 68.868 0.096 0.000 1.110 165 T HN 0.273 nan 8.240 nan 0.000 0.470 166 E N 2.388 122.668 120.200 0.134 0.000 2.070 166 E HA 0.382 4.732 4.350 0.000 0.000 0.282 166 E C -1.063 175.665 176.600 0.214 0.000 1.104 166 E CA -0.342 56.150 56.400 0.154 0.000 0.876 166 E CB 0.400 30.161 29.700 0.102 0.000 1.055 166 E HN 0.592 nan 8.360 nan 0.000 0.401 167 W N 4.420 125.737 121.300 0.027 0.000 2.478 167 W HA 0.656 5.316 4.660 0.000 0.000 0.318 167 W C -1.162 175.370 176.519 0.022 0.000 1.062 167 W CA -0.473 56.888 57.345 0.027 0.000 1.210 167 W CB 0.967 30.434 29.460 0.012 0.000 1.325 167 W HN 0.558 nan 8.180 nan 0.000 0.496 168 A N 4.133 126.633 122.820 -0.534 0.000 2.582 168 A HA 0.855 5.175 4.320 0.000 0.000 0.297 168 A C -1.553 175.678 177.584 -0.589 0.000 1.059 168 A CA -0.152 51.562 52.037 -0.538 0.000 0.705 168 A CB 0.639 19.556 19.000 -0.139 0.000 1.279 168 A HN 1.662 nan 8.150 nan 0.000 0.404 169 A N 0.845 123.343 122.820 -0.538 0.000 2.564 169 A HA 0.914 5.234 4.320 0.000 0.000 0.291 169 A C -1.059 176.412 177.584 -0.188 0.000 1.102 169 A CA -0.072 51.760 52.037 -0.342 0.000 0.660 169 A CB 1.292 20.036 19.000 -0.427 0.000 1.283 169 A HN 1.440 nan 8.150 nan 0.000 0.430 170 Q N -1.119 118.617 119.800 -0.105 0.000 2.534 170 Q HA 0.522 4.862 4.340 0.000 0.000 0.290 170 Q C 0.355 176.353 176.000 -0.003 0.000 0.991 170 Q CA 0.381 56.160 55.803 -0.041 0.000 0.783 170 Q CB 1.919 30.645 28.738 -0.021 0.000 1.470 170 Q HN 2.722 nan 8.270 nan 0.000 0.406 171 G N 1.813 110.626 108.800 0.022 0.000 2.728 171 G HA2 -0.220 3.740 3.960 0.000 0.000 0.269 171 G HA3 -0.220 3.740 3.960 0.000 0.000 0.269 171 G C -0.677 174.255 174.900 0.054 0.000 1.334 171 G CA 0.095 45.233 45.100 0.063 0.000 0.974 171 G HN 0.576 nan 8.290 nan 0.000 0.550 172 R N -1.169 119.372 120.500 0.068 0.000 2.680 172 R HA 0.592 4.932 4.340 0.000 0.000 0.269 172 R C -1.361 174.780 176.300 -0.264 0.000 1.026 172 R CA -0.209 55.840 56.100 -0.084 0.000 0.889 172 R CB 2.337 32.596 30.300 -0.068 0.000 1.241 172 R HN 0.859 nan 8.270 nan 0.000 0.463 173 V N 1.928 121.608 119.914 -0.389 0.000 3.727 173 V HA 0.109 4.229 4.120 0.000 0.000 0.519 173 V C -2.303 173.569 176.094 -0.370 0.000 1.676 173 V CA -0.826 61.238 62.300 -0.393 0.000 2.301 173 V CB 1.276 32.964 31.823 -0.226 0.000 1.103 173 V HN 0.638 nan 8.190 nan 0.000 0.623 174 P HA 0.115 nan 4.420 nan 0.000 0.258 174 P C 0.876 178.096 177.300 -0.133 0.000 1.563 174 P CA 0.157 63.104 63.100 -0.255 0.000 1.241 174 P CB 0.852 32.416 31.700 -0.226 0.000 1.811 175 L N 1.544 122.681 121.223 -0.143 0.000 2.362 175 L HA -0.105 4.236 4.340 0.000 0.000 0.219 175 L C 2.347 179.306 176.870 0.147 0.000 1.134 175 L CA 1.497 56.322 54.840 -0.025 0.000 0.807 175 L CB -1.012 40.968 42.059 -0.132 0.000 0.927 175 L HN 0.455 nan 8.230 nan 0.000 0.447 176 H N -2.178 116.915 119.070 0.038 0.000 2.548 176 H HA 0.094 4.650 4.556 0.000 0.000 0.268 176 H C 0.371 175.814 175.328 0.192 0.000 0.975 176 H CA -0.165 55.943 56.048 0.099 0.000 1.195 176 H CB 0.323 30.100 29.762 0.024 0.000 1.397 176 H HN 0.170 nan 8.280 nan 0.000 0.572 177 T N 2.108 116.805 114.554 0.238 0.000 2.832 177 T HA 0.020 4.370 4.350 0.000 0.000 0.296 177 T C 1.188 175.979 174.700 0.152 0.000 0.968 177 T CA -0.429 61.766 62.100 0.159 0.000 1.107 177 T CB 1.432 70.355 68.868 0.091 0.000 0.916 177 T HN 0.106 nan 8.240 nan 0.000 0.517 178 L N 3.242 124.502 121.223 0.061 0.000 2.049 178 L HA 0.052 4.392 4.340 0.000 0.000 0.203 178 L C 2.443 179.316 176.870 0.005 0.000 1.074 178 L CA 1.625 56.429 54.840 -0.060 0.000 0.749 178 L CB -0.942 41.017 42.059 -0.165 0.000 0.907 178 L HN 0.714 nan 8.230 nan 0.000 0.439 179 R N 0.303 120.825 120.500 0.036 0.000 2.389 179 R HA 0.102 4.442 4.340 0.000 0.000 0.210 179 R C 1.520 177.899 176.300 0.131 0.000 1.157 179 R CA 0.683 56.820 56.100 0.063 0.000 1.169 179 R CB -0.418 29.916 30.300 0.057 0.000 1.004 179 R HN 0.181 nan 8.270 nan 0.000 0.482 180 A N 2.096 125.015 122.820 0.165 0.000 1.855 180 A HA -0.168 4.152 4.320 0.000 0.000 0.213 180 A C 0.940 178.713 177.584 0.316 0.000 1.195 180 A CA 0.796 53.017 52.037 0.305 0.000 0.610 180 A CB -0.313 18.818 19.000 0.218 0.000 0.837 180 A HN 0.698 nan 8.150 nan 0.000 0.444 181 N N -1.234 117.585 118.700 0.199 0.000 2.610 181 N HA -0.141 4.599 4.740 0.000 0.000 0.271 181 N C -0.913 174.730 175.510 0.220 0.000 1.146 181 N CA 0.674 53.819 53.050 0.158 0.000 0.711 181 N CB -1.737 36.810 38.487 0.099 0.000 0.883 181 N HN 0.452 nan 8.380 nan 0.000 0.548 182 I N 0.518 121.238 120.570 0.251 0.000 2.433 182 I HA 0.263 4.433 4.170 0.000 0.000 0.292 182 I C 0.174 176.436 176.117 0.243 0.000 1.001 182 I CA -1.026 60.452 61.300 0.296 0.000 1.119 182 I CB 1.498 39.705 38.000 0.345 0.000 1.289 182 I HN 0.270 nan 8.210 nan 0.000 0.438 183 D N 5.031 125.554 120.400 0.206 0.000 2.308 183 D HA 0.114 4.754 4.640 0.000 0.000 0.251 183 D C -1.194 175.208 176.300 0.171 0.000 1.127 183 D CA 0.304 54.402 54.000 0.163 0.000 0.876 183 D CB 0.713 41.575 40.800 0.103 0.000 1.176 183 D HN 0.287 nan 8.370 nan 0.000 0.446 184 Y N 2.070 122.375 120.300 0.008 0.000 2.446 184 Y HA 0.628 5.178 4.550 0.000 0.000 0.338 184 Y C -0.226 175.623 175.900 -0.085 0.000 1.055 184 Y CA -0.631 57.390 58.100 -0.132 0.000 1.101 184 Y CB 1.939 40.362 38.460 -0.061 0.000 1.221 184 Y HN 0.379 nan 8.280 nan 0.000 0.460 185 G N 5.011 113.207 108.800 -1.007 0.000 2.734 185 G HA2 0.429 4.389 3.960 0.000 0.000 0.293 185 G HA3 0.429 4.389 3.960 0.000 0.000 0.293 185 G C -2.572 171.880 174.900 -0.747 0.000 1.422 185 G CA -0.606 44.069 45.100 -0.709 0.000 1.177 185 G HN 0.560 nan 8.290 nan 0.000 0.565 186 F N 2.390 121.941 119.950 -0.666 0.000 2.522 186 F HA 0.882 5.409 4.527 0.000 0.000 0.324 186 F C -0.143 175.528 175.800 -0.215 0.000 1.077 186 F CA -0.946 56.816 58.000 -0.397 0.000 0.944 186 F CB 2.275 41.120 39.000 -0.259 0.000 1.175 186 F HN 0.829 nan 8.300 nan 0.000 0.468 187 A N 5.692 127.698 122.820 -1.356 0.000 2.574 187 A HA 0.634 4.954 4.320 0.000 0.000 0.297 187 A C -1.629 175.300 177.584 -1.091 0.000 1.062 187 A CA -0.713 50.706 52.037 -1.029 0.000 0.686 187 A CB 1.148 19.858 19.000 -0.484 0.000 1.285 187 A HN 0.731 nan 8.150 nan 0.000 0.403 188 L N 0.246 121.061 121.223 -0.679 0.000 2.867 188 L HA 0.762 5.102 4.340 0.000 0.000 0.158 188 L C 1.292 178.043 176.870 -0.199 0.000 1.387 188 L CA 1.048 55.682 54.840 -0.344 0.000 1.696 188 L CB 0.422 42.365 42.059 -0.193 0.000 2.480 188 L HN 1.472 nan 8.230 nan 0.000 0.522 189 A N -0.891 121.863 122.820 -0.110 0.000 2.346 189 A HA 0.131 4.451 4.320 0.000 0.000 0.221 189 A C 0.000 177.551 177.584 -0.055 0.000 2.692 189 A CA -0.565 51.430 52.037 -0.069 0.000 1.734 189 A CB -0.535 18.451 19.000 -0.023 0.000 0.465 189 A HN 0.576 nan 8.150 nan 0.000 0.705 190 R N 1.840 122.300 120.500 -0.067 0.000 4.776 190 R HA -0.005 4.335 4.340 0.000 0.000 0.170 190 R C 0.872 177.107 176.300 -0.107 0.000 0.329 190 R CA 1.127 57.185 56.100 -0.070 0.000 0.928 190 R CB -1.077 29.183 30.300 -0.068 0.000 0.921 190 R HN 0.666 nan 8.270 nan 0.000 0.273 191 T N -2.357 112.102 114.554 -0.158 0.000 2.891 191 T HA 0.197 4.547 4.350 0.000 0.000 0.294 191 T C 1.468 175.951 174.700 -0.362 0.000 1.065 191 T CA -0.373 61.522 62.100 -0.342 0.000 0.936 191 T CB 0.977 69.434 68.868 -0.685 0.000 1.415 191 T HN 0.272 nan 8.240 nan 0.000 0.572 192 T N -0.053 114.159 114.554 -0.569 0.000 2.901 192 T HA 0.029 4.379 4.350 0.000 0.000 0.252 192 T C 0.706 175.274 174.700 -0.221 0.000 1.035 192 T CA 0.787 62.694 62.100 -0.322 0.000 1.142 192 T CB -0.605 68.117 68.868 -0.244 0.000 0.869 192 T HN 0.763 nan 8.240 nan 0.000 0.442 193 Y N 2.134 122.443 120.300 0.015 0.000 2.830 193 Y HA 0.597 5.147 4.550 0.000 0.000 0.371 193 Y C 1.143 177.053 175.900 0.016 0.000 1.246 193 Y CA -1.279 56.830 58.100 0.015 0.000 1.890 193 Y CB -1.210 37.260 38.460 0.017 0.000 1.995 193 Y HN 0.379 nan 8.280 nan 0.000 0.430 194 G N -0.166 108.674 108.800 0.068 0.000 2.498 194 G HA2 -0.141 3.819 3.960 0.000 0.000 0.251 194 G HA3 -0.141 3.819 3.960 0.000 0.000 0.251 194 G C -0.883 174.039 174.900 0.037 0.000 1.170 194 G CA -0.301 44.840 45.100 0.068 0.000 0.944 194 G HN 0.629 nan 8.290 nan 0.000 0.567 195 V N 0.679 120.639 119.914 0.075 0.000 3.160 195 V HA 0.859 4.979 4.120 0.000 0.000 0.310 195 V C 0.304 176.459 176.094 0.101 0.000 1.181 195 V CA -0.860 61.477 62.300 0.062 0.000 1.047 195 V CB 1.822 33.677 31.823 0.053 0.000 1.068 195 V HN 0.870 nan 8.190 nan 0.000 0.441 196 L N 0.388 121.664 121.223 0.089 0.000 2.563 196 L HA 0.965 5.305 4.340 0.000 0.000 0.255 196 L C 0.210 177.159 176.870 0.133 0.000 1.444 196 L CA -0.106 54.797 54.840 0.106 0.000 1.526 196 L CB 1.546 43.663 42.059 0.095 0.000 1.929 196 L HN 0.923 nan 8.230 nan 0.000 0.563 197 G N 0.063 108.949 108.800 0.142 0.000 1.885 197 G HA2 0.462 4.422 3.960 0.000 0.000 0.309 197 G HA3 0.462 4.422 3.960 0.000 0.000 0.309 197 G C -1.811 173.232 174.900 0.238 0.000 1.751 197 G CA -0.290 44.989 45.100 0.299 0.000 0.949 197 G HN 0.122 nan 8.290 nan 0.000 0.564 198 V N 2.430 122.394 119.914 0.085 0.000 2.398 198 V HA 0.579 4.699 4.120 0.000 0.000 0.286 198 V C 0.153 176.314 176.094 0.113 0.000 1.026 198 V CA -0.631 61.693 62.300 0.039 0.000 0.868 198 V CB 1.595 33.357 31.823 -0.101 0.000 0.982 198 V HN 0.613 nan 8.190 nan 0.000 0.443 199 K N 3.055 123.530 120.400 0.125 0.000 2.270 199 K HA 0.868 5.188 4.320 0.000 0.000 0.255 199 K C -0.671 175.910 176.600 -0.033 0.000 0.936 199 K CA -0.516 55.800 56.287 0.048 0.000 0.809 199 K CB 2.460 35.100 32.500 0.234 0.000 1.131 199 K HN 0.816 nan 8.250 nan 0.000 0.427 200 A N 2.761 125.427 122.820 -0.257 0.000 2.393 200 A HA 0.680 5.000 4.320 0.000 0.000 0.306 200 A C -1.839 175.612 177.584 -0.221 0.000 1.050 200 A CA -0.634 51.328 52.037 -0.125 0.000 0.724 200 A CB 0.733 19.660 19.000 -0.121 0.000 1.248 200 A HN 0.623 nan 8.150 nan 0.000 0.424 201 Y N 1.956 122.285 120.300 0.049 0.000 2.391 201 Y HA 0.582 5.132 4.550 0.000 0.000 0.341 201 Y C -0.190 175.760 175.900 0.084 0.000 0.965 201 Y CA -1.021 57.142 58.100 0.106 0.000 1.067 201 Y CB 1.888 40.412 38.460 0.106 0.000 1.199 201 Y HN 0.446 nan 8.280 nan 0.000 0.450 202 I N 4.362 125.078 120.570 0.243 0.000 2.410 202 I HA 0.165 4.335 4.170 0.000 0.000 0.286 202 I C -0.860 175.421 176.117 0.273 0.000 1.009 202 I CA -0.831 60.588 61.300 0.199 0.000 1.111 202 I CB 1.218 39.288 38.000 0.117 0.000 1.262 202 I HN 0.456 nan 8.210 nan 0.000 0.443 203 F N 7.410 127.408 119.950 0.080 0.000 2.424 203 F HA 0.450 4.977 4.527 0.000 0.000 0.356 203 F C -0.050 175.781 175.800 0.051 0.000 1.110 203 F CA -0.210 57.830 58.000 0.068 0.000 1.161 203 F CB 0.678 39.708 39.000 0.050 0.000 1.115 203 F HN 0.360 nan 8.300 nan 0.000 0.507 204 L N 4.079 125.190 121.223 -0.186 0.000 2.675 204 L HA 0.586 4.926 4.340 0.000 0.000 0.190 204 L C 1.267 177.845 176.870 -0.488 0.000 1.372 204 L CA -0.198 54.483 54.840 -0.266 0.000 2.736 204 L CB -0.963 41.049 42.059 -0.078 0.000 2.582 204 L HN 0.586 nan 8.230 nan 0.000 1.043 205 G N -1.289 107.344 108.800 -0.279 0.000 2.531 205 G HA2 0.509 4.469 3.960 0.000 0.000 0.313 205 G HA3 0.509 4.469 3.960 0.000 0.000 0.313 205 G C -0.876 173.922 174.900 -0.171 0.000 1.238 205 G CA -0.093 44.866 45.100 -0.235 0.000 0.994 205 G HN 0.361 nan 8.290 nan 0.000 0.493 206 E N -2.360 117.795 120.200 -0.074 0.000 3.489 206 E HA 0.405 4.755 4.350 0.000 0.000 0.155 206 E C 1.337 177.957 176.600 0.034 0.000 0.892 206 E CA -0.180 56.243 56.400 0.037 0.000 0.997 206 E CB 1.072 30.825 29.700 0.088 0.000 1.900 206 E HN 0.310 nan 8.360 nan 0.000 0.372 207 V N -1.369 118.573 119.914 0.046 0.000 1.583 207 V HA -0.435 3.685 4.120 0.000 0.000 0.019 207 V C 0.725 176.836 176.094 0.027 0.000 0.698 207 V CA 2.388 64.708 62.300 0.033 0.000 1.648 207 V CB -2.690 29.145 31.823 0.020 0.000 1.763 207 V HN 0.639 nan 8.190 nan 0.000 0.745 208 I N 0.000 120.586 120.570 0.027 0.000 2.984 208 I HA 0.000 4.170 4.170 0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494