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 3knq_1_A DATA FIRST_RESID 5 DATA SEQUENCE VESLAKSHIE GSFTNVWKDD KTLDWYANYE GILWKATGVV VITGDETQVY DATA SEQUENCE AIWVPVGLAI PENXXXXXXX XXXXXXXXXX XXXXXPEYGD TPIPGYIYIN DATA SEQUENCE PLDGTYPPGT EQNPANPNPS LEESHPLNTF MFQGNRFRNV NGVLTVYTGT DATA SEQUENCE VTVNGKTYYQ YTPVSSKAMY DAYWNGKFRD VAFHSGFNED PLVAEYQGQL DATA SEQUENCE SYLPQPPVNA P 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.078 176.094 -0.026 0.000 1.182 5 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 5 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 6 E N 1.621 121.807 120.200 -0.023 0.000 2.705 6 E HA 0.120 4.501 4.350 0.051 0.000 0.272 6 E C 1.314 177.897 176.600 -0.027 0.000 1.528 6 E CA 0.699 57.083 56.400 -0.026 0.000 1.750 6 E CB -0.101 29.587 29.700 -0.019 0.000 1.439 6 E HN 0.794 nan 8.360 nan 0.000 0.449 7 S N -0.879 114.801 115.700 -0.033 0.000 2.660 7 S HA 0.004 4.504 4.470 0.051 0.000 0.227 7 S C 1.483 176.052 174.600 -0.050 0.000 0.948 7 S CA -0.346 57.838 58.200 -0.028 0.000 0.948 7 S CB -0.617 62.573 63.200 -0.016 0.000 0.779 7 S HN 0.325 nan 8.310 nan 0.000 0.487 8 L N -1.021 120.156 121.223 -0.077 0.000 2.749 8 L HA 0.413 4.784 4.340 0.051 0.000 0.245 8 L C 1.626 178.448 176.870 -0.081 0.000 1.156 8 L CA 0.413 55.177 54.840 -0.127 0.000 0.890 8 L CB -0.851 41.122 42.059 -0.144 0.000 1.036 8 L HN 0.339 nan 8.230 nan 0.000 0.441 9 A N -0.288 122.513 122.820 -0.032 0.000 2.411 9 A HA 0.150 4.501 4.320 0.051 0.000 0.251 9 A C 0.975 178.579 177.584 0.032 0.000 1.317 9 A CA -0.377 51.663 52.037 0.005 0.000 0.904 9 A CB -0.332 18.673 19.000 0.008 0.000 0.993 9 A HN 0.370 nan 8.150 nan 0.000 0.504 10 K N 0.607 121.023 120.400 0.025 0.000 2.380 10 K HA 0.210 4.560 4.320 0.051 0.000 0.267 10 K C 0.058 176.777 176.600 0.198 0.000 0.990 10 K CA 0.055 56.401 56.287 0.099 0.000 0.946 10 K CB 0.303 32.848 32.500 0.075 0.000 0.937 10 K HN 0.268 nan 8.250 nan 0.000 0.491 11 S N 2.175 118.010 115.700 0.225 0.000 2.562 11 S HA 0.030 4.531 4.470 0.051 0.000 0.281 11 S C -0.397 174.469 174.600 0.443 0.000 1.333 11 S CA -0.421 57.908 58.200 0.215 0.000 1.052 11 S CB 0.051 63.342 63.200 0.151 0.000 0.884 11 S HN 0.508 nan 8.310 nan 0.000 0.506 12 H N 0.935 120.162 119.070 0.263 0.000 2.836 12 H HA 0.171 4.756 4.556 0.050 0.000 0.368 12 H C -0.187 175.297 175.328 0.259 0.000 1.164 12 H CA -0.124 56.117 56.048 0.322 0.000 1.425 12 H CB 0.399 30.270 29.762 0.183 0.000 1.414 12 H HN 0.403 nan 8.280 nan 0.000 0.614 13 I N 1.743 122.513 120.570 0.334 0.000 2.382 13 I HA 0.058 4.259 4.170 0.051 0.000 0.286 13 I C -0.045 176.091 176.117 0.032 0.000 1.002 13 I CA -0.164 61.178 61.300 0.070 0.000 1.135 13 I CB 1.430 39.278 38.000 -0.253 0.000 1.288 13 I HN 0.606 nan 8.210 nan 0.000 0.448 14 E N 6.382 126.598 120.200 0.027 0.000 1.993 14 E HA 0.593 4.974 4.350 0.051 0.000 0.271 14 E C -0.234 176.417 176.600 0.084 0.000 1.008 14 E CA -0.259 56.150 56.400 0.015 0.000 0.814 14 E CB 0.721 30.451 29.700 0.050 0.000 1.098 14 E HN 0.862 nan 8.360 nan 0.000 0.407 15 G N 1.868 110.729 108.800 0.102 0.000 2.340 15 G HA2 0.169 4.159 3.960 0.051 0.000 0.299 15 G HA3 0.169 4.159 3.960 0.051 0.000 0.299 15 G C -1.222 173.794 174.900 0.193 0.000 1.291 15 G CA -0.752 44.445 45.100 0.161 0.000 0.841 15 G HN 0.301 nan 8.290 nan 0.000 0.500 16 S N -0.316 115.404 115.700 0.034 0.000 2.489 16 S HA 0.776 5.277 4.470 0.051 0.000 0.291 16 S C -1.300 173.202 174.600 -0.163 0.000 1.151 16 S CA -0.302 57.919 58.200 0.035 0.000 1.082 16 S CB 0.922 64.116 63.200 -0.010 0.000 1.019 16 S HN 0.361 nan 8.310 nan 0.000 0.492 17 F N 1.250 121.069 119.950 -0.218 0.000 2.482 17 F HA 0.511 5.069 4.527 0.053 0.000 0.331 17 F C 0.848 176.481 175.800 -0.278 0.000 1.115 17 F CA -1.108 56.589 58.000 -0.505 0.000 0.955 17 F CB 1.730 40.078 39.000 -1.086 0.000 1.136 17 F HN 0.429 nan 8.300 nan 0.000 0.452 18 T N 1.355 115.858 114.554 -0.086 0.000 2.912 18 T HA 0.313 4.694 4.350 0.051 0.000 0.280 18 T C 0.069 174.762 174.700 -0.012 0.000 0.989 18 T CA -0.195 61.882 62.100 -0.038 0.000 0.995 18 T CB 0.320 69.156 68.868 -0.052 0.000 1.077 18 T HN 0.671 nan 8.240 nan 0.000 0.531 19 N N -0.289 118.460 118.700 0.082 0.000 2.735 19 N HA -0.149 4.622 4.740 0.051 0.000 0.248 19 N C -0.124 175.538 175.510 0.254 0.000 1.083 19 N CA 0.888 54.026 53.050 0.146 0.000 0.703 19 N CB -1.753 36.797 38.487 0.106 0.000 1.005 19 N HN 0.571 nan 8.380 nan 0.000 0.550 20 V N -2.722 117.341 119.914 0.249 0.000 3.083 20 V HA 0.815 4.966 4.120 0.051 0.000 0.306 20 V C 0.513 176.954 176.094 0.577 0.000 1.077 20 V CA -0.304 62.190 62.300 0.323 0.000 1.073 20 V CB 0.889 32.892 31.823 0.300 0.000 1.081 20 V HN 0.420 nan 8.190 nan 0.000 0.474 21 W N 0.723 122.284 121.300 0.434 0.000 3.137 21 W HA 0.742 5.437 4.660 0.057 0.000 0.324 21 W C -1.127 175.438 176.519 0.077 0.000 1.253 21 W CA -1.186 56.328 57.345 0.281 0.000 1.183 21 W CB 1.588 31.132 29.460 0.139 0.000 1.424 21 W HN 0.748 nan 8.180 nan 0.000 0.566 22 K N 2.376 122.603 120.400 -0.287 0.000 2.206 22 K HA 0.143 4.493 4.320 0.051 0.000 0.264 22 K C -0.639 175.872 176.600 -0.148 0.000 0.967 22 K CA -0.531 55.268 56.287 -0.813 0.000 0.844 22 K CB 1.343 32.911 32.500 -1.552 0.000 1.099 22 K HN 0.668 nan 8.250 nan 0.000 0.441 23 D N 3.179 123.559 120.400 -0.033 0.000 2.383 23 D HA -0.052 4.618 4.640 0.051 0.000 0.252 23 D C 0.411 176.675 176.300 -0.061 0.000 1.166 23 D CA -0.080 53.976 54.000 0.094 0.000 0.879 23 D CB 1.143 42.059 40.800 0.193 0.000 1.164 23 D HN 0.682 nan 8.370 nan 0.000 0.462 24 D N 3.665 124.025 120.400 -0.067 0.000 2.348 24 D HA -0.139 4.532 4.640 0.051 0.000 0.216 24 D C 1.092 177.263 176.300 -0.217 0.000 0.970 24 D CA 0.886 54.793 54.000 -0.155 0.000 0.889 24 D CB 0.229 40.947 40.800 -0.136 0.000 0.912 24 D HN 0.276 nan 8.370 nan 0.000 0.524 25 K N -0.382 119.934 120.400 -0.139 0.000 2.172 25 K HA 0.013 4.364 4.320 0.051 0.000 0.203 25 K C 2.024 178.562 176.600 -0.103 0.000 1.040 25 K CA 1.389 57.594 56.287 -0.136 0.000 0.974 25 K CB 0.130 32.578 32.500 -0.086 0.000 0.857 25 K HN 0.311 nan 8.250 nan 0.000 0.464 26 T N -0.992 113.534 114.554 -0.047 0.000 3.035 26 T HA 0.095 4.475 4.350 0.051 0.000 0.259 26 T C 1.143 175.823 174.700 -0.032 0.000 1.078 26 T CA 0.355 62.445 62.100 -0.016 0.000 1.132 26 T CB -0.152 68.746 68.868 0.049 0.000 0.900 26 T HN 0.324 nan 8.240 nan 0.000 0.480 27 L N 0.347 121.526 121.223 -0.074 0.000 4.291 27 L HA -0.130 4.240 4.340 0.051 0.000 0.413 27 L C -0.768 176.040 176.870 -0.104 0.000 1.162 27 L CA 0.260 55.038 54.840 -0.102 0.000 0.961 27 L CB -2.240 39.797 42.059 -0.036 0.000 2.095 27 L HN 0.354 nan 8.230 nan 0.000 0.838 28 D N -0.689 119.624 120.400 -0.144 0.000 2.283 28 D HA 0.348 5.018 4.640 0.051 0.000 0.248 28 D C 0.013 175.997 176.300 -0.527 0.000 1.072 28 D CA 0.006 53.860 54.000 -0.244 0.000 0.929 28 D CB 0.789 41.422 40.800 -0.279 0.000 1.182 28 D HN 0.045 nan 8.370 nan 0.000 0.433 29 W N 0.938 121.970 121.300 -0.447 0.000 2.381 29 W HA 0.376 5.060 4.660 0.041 0.000 0.329 29 W C -0.261 175.930 176.519 -0.547 0.000 1.157 29 W CA -0.372 56.725 57.345 -0.413 0.000 1.240 29 W CB 0.603 29.861 29.460 -0.336 0.000 1.199 29 W HN 0.232 nan 8.180 nan 0.000 0.579 30 Y N 0.555 120.794 120.300 -0.101 0.000 2.588 30 Y HA 0.748 5.332 4.550 0.057 0.000 0.343 30 Y C 0.012 175.528 175.900 -0.640 0.000 1.065 30 Y CA -1.587 56.274 58.100 -0.399 0.000 1.038 30 Y CB 2.082 39.946 38.460 -0.993 0.000 1.297 30 Y HN 0.484 nan 8.280 nan 0.000 0.467 31 A N 1.620 124.281 122.820 -0.266 0.000 2.605 31 A HA 0.599 4.949 4.320 0.051 0.000 0.294 31 A C -1.953 175.652 177.584 0.034 0.000 1.062 31 A CA -1.050 50.832 52.037 -0.258 0.000 0.682 31 A CB 1.356 20.019 19.000 -0.562 0.000 1.278 31 A HN 0.652 nan 8.150 nan 0.000 0.410 32 N N 0.787 119.556 118.700 0.114 0.000 2.421 32 N HA 0.617 5.388 4.740 0.051 0.000 0.285 32 N C -1.692 173.847 175.510 0.048 0.000 1.027 32 N CA 0.131 53.304 53.050 0.205 0.000 0.918 32 N CB 1.792 40.417 38.487 0.231 0.000 1.152 32 N HN 0.641 nan 8.380 nan 0.000 0.485 33 Y N 0.235 120.560 120.300 0.042 0.000 2.436 33 Y HA 0.105 4.685 4.550 0.051 0.000 0.327 33 Y C -0.285 175.748 175.900 0.222 0.000 1.138 33 Y CA -0.868 57.181 58.100 -0.084 0.000 1.042 33 Y CB 0.833 38.901 38.460 -0.654 0.000 1.302 33 Y HN 0.727 nan 8.280 nan 0.000 0.439 34 E N 3.719 123.718 120.200 -0.334 0.000 2.440 34 E HA -0.227 4.154 4.350 0.051 0.000 0.246 34 E C 0.966 177.532 176.600 -0.056 0.000 1.165 34 E CA 1.383 57.614 56.400 -0.281 0.000 0.726 34 E CB -1.222 28.227 29.700 -0.420 0.000 1.271 34 E HN 1.408 nan 8.360 nan 0.000 0.397 35 G N -0.593 108.207 108.800 0.002 0.000 2.179 35 G HA2 -0.313 3.678 3.960 0.051 0.000 0.257 35 G HA3 -0.313 3.678 3.960 0.051 0.000 0.257 35 G C 0.174 175.081 174.900 0.011 0.000 1.010 35 G CA 0.603 45.711 45.100 0.013 0.000 0.736 35 G HN 0.402 nan 8.290 nan 0.000 0.513 36 I N -0.508 120.093 120.570 0.052 0.000 2.646 36 I HA 0.580 4.781 4.170 0.051 0.000 0.299 36 I C -0.021 176.052 176.117 -0.073 0.000 1.036 36 I CA -1.336 59.897 61.300 -0.111 0.000 1.074 36 I CB 1.937 39.722 38.000 -0.358 0.000 1.258 36 I HN 0.076 nan 8.210 nan 0.000 0.430 37 L N 5.593 126.729 121.223 -0.144 0.000 2.275 37 L HA 0.483 4.853 4.340 0.051 0.000 0.288 37 L C -1.663 175.178 176.870 -0.048 0.000 1.046 37 L CA 0.185 55.055 54.840 0.049 0.000 0.805 37 L CB 0.431 42.546 42.059 0.093 0.000 1.193 37 L HN 0.401 nan 8.230 nan 0.000 0.426 38 W N 4.509 125.961 121.300 0.252 0.000 2.666 38 W HA 0.577 5.265 4.660 0.046 0.000 0.334 38 W C -0.450 176.365 176.519 0.493 0.000 1.051 38 W CA -0.753 56.818 57.345 0.377 0.000 1.224 38 W CB 1.207 30.962 29.460 0.492 0.000 1.405 38 W HN 0.386 nan 8.180 nan 0.000 0.513 39 K N 1.847 122.571 120.400 0.539 0.000 2.206 39 K HA 0.726 5.077 4.320 0.051 0.000 0.264 39 K C -0.288 176.286 176.600 -0.042 0.000 0.967 39 K CA -0.661 55.683 56.287 0.095 0.000 0.844 39 K CB 1.134 33.642 32.500 0.013 0.000 1.099 39 K HN 0.613 nan 8.250 nan 0.000 0.441 40 A N 3.331 125.879 122.820 -0.454 0.000 2.395 40 A HA 0.222 4.573 4.320 0.051 0.000 0.286 40 A C 0.230 177.480 177.584 -0.557 0.000 1.193 40 A CA -0.063 51.367 52.037 -1.012 0.000 0.852 40 A CB -0.215 18.054 19.000 -1.220 0.000 1.118 40 A HN 0.851 nan 8.150 nan 0.000 0.524 41 T N 0.264 114.515 114.554 -0.505 0.000 2.841 41 T HA 0.836 5.217 4.350 0.051 0.000 0.276 41 T C 0.812 175.327 174.700 -0.307 0.000 1.003 41 T CA 0.357 62.273 62.100 -0.306 0.000 0.995 41 T CB 1.011 69.751 68.868 -0.212 0.000 1.260 41 T HN 2.470 nan 8.240 nan 0.000 0.581 42 G N -0.069 108.618 108.800 -0.189 0.000 2.552 42 G HA2 -0.177 3.813 3.960 0.051 0.000 0.265 42 G HA3 -0.177 3.813 3.960 0.051 0.000 0.265 42 G C -0.271 174.535 174.900 -0.157 0.000 1.234 42 G CA -0.240 44.765 45.100 -0.158 0.000 0.944 42 G HN 1.482 nan 8.290 nan 0.000 0.568 43 V N 0.664 120.483 119.914 -0.159 0.000 2.455 43 V HA 0.438 4.588 4.120 0.051 0.000 0.273 43 V C 0.742 176.703 176.094 -0.221 0.000 1.045 43 V CA -0.197 62.032 62.300 -0.118 0.000 0.976 43 V CB 1.131 32.921 31.823 -0.054 0.000 0.993 43 V HN 0.783 nan 8.190 nan 0.000 0.475 44 V N 6.543 126.368 119.914 -0.149 0.000 2.370 44 V HA 0.416 4.567 4.120 0.051 0.000 0.283 44 V C -0.118 175.922 176.094 -0.091 0.000 1.023 44 V CA -0.480 61.693 62.300 -0.212 0.000 0.857 44 V CB 1.757 33.499 31.823 -0.134 0.000 0.985 44 V HN 0.606 nan 8.190 nan 0.000 0.443 45 V N 6.818 126.669 119.914 -0.105 0.000 2.417 45 V HA 0.605 4.756 4.120 0.051 0.000 0.291 45 V C -0.185 175.837 176.094 -0.119 0.000 1.024 45 V CA -0.535 61.749 62.300 -0.027 0.000 0.861 45 V CB 1.581 33.463 31.823 0.098 0.000 0.985 45 V HN 0.830 nan 8.190 nan 0.000 0.436 46 I N 1.539 122.017 120.570 -0.152 0.000 2.646 46 I HA 0.821 5.021 4.170 0.051 0.000 0.299 46 I C 0.397 176.443 176.117 -0.119 0.000 1.036 46 I CA -0.480 60.670 61.300 -0.249 0.000 1.074 46 I CB 2.500 40.195 38.000 -0.509 0.000 1.258 46 I HN 0.655 nan 8.210 nan 0.000 0.430 47 T N 1.628 116.116 114.554 -0.110 0.000 2.868 47 T HA 0.300 4.681 4.350 0.051 0.000 0.292 47 T C 1.330 176.065 174.700 0.060 0.000 1.028 47 T CA -0.065 62.010 62.100 -0.043 0.000 1.059 47 T CB 1.259 70.112 68.868 -0.024 0.000 0.991 47 T HN 0.938 nan 8.240 nan 0.000 0.531 48 G N 1.398 110.289 108.800 0.152 0.000 2.469 48 G HA2 -0.264 3.727 3.960 0.051 0.000 0.220 48 G HA3 -0.264 3.727 3.960 0.051 0.000 0.220 48 G C 1.078 176.036 174.900 0.096 0.000 1.136 48 G CA 1.057 46.283 45.100 0.211 0.000 0.759 48 G HN 0.945 nan 8.290 nan 0.000 0.562 49 D N -0.478 119.963 120.400 0.069 0.000 2.349 49 D HA 0.049 4.720 4.640 0.051 0.000 0.215 49 D C 0.867 177.207 176.300 0.067 0.000 1.016 49 D CA 0.364 54.403 54.000 0.064 0.000 0.870 49 D CB -0.383 40.452 40.800 0.059 0.000 0.917 49 D HN 0.476 nan 8.370 nan 0.000 0.524 50 E N -1.195 119.018 120.200 0.022 0.000 2.868 50 E HA -0.233 4.147 4.350 0.051 0.000 0.278 50 E C 0.654 177.265 176.600 0.019 0.000 1.009 50 E CA 0.940 57.316 56.400 -0.039 0.000 0.856 50 E CB -2.151 27.622 29.700 0.121 0.000 1.428 50 E HN 0.608 nan 8.360 nan 0.000 0.423 51 T N -2.894 111.682 114.554 0.038 0.000 2.942 51 T HA -0.059 4.321 4.350 0.051 0.000 0.265 51 T C 0.825 175.561 174.700 0.060 0.000 1.062 51 T CA 0.783 62.931 62.100 0.080 0.000 1.139 51 T CB 0.255 69.180 68.868 0.096 0.000 0.883 51 T HN 0.186 nan 8.240 nan 0.000 0.468 52 Q N 0.056 119.858 119.800 0.003 0.000 2.394 52 Q HA 0.710 5.081 4.340 0.051 0.000 0.273 52 Q C -1.873 174.081 176.000 -0.077 0.000 1.089 52 Q CA -0.911 54.886 55.803 -0.009 0.000 0.812 52 Q CB 3.289 32.029 28.738 0.004 0.000 1.353 52 Q HN 0.099 nan 8.270 nan 0.000 0.438 53 V N 2.041 121.967 119.914 0.020 0.000 2.623 53 V HA 0.304 4.455 4.120 0.051 0.000 0.304 53 V C -1.586 174.645 176.094 0.228 0.000 1.054 53 V CA -0.849 61.455 62.300 0.007 0.000 0.882 53 V CB 1.485 33.270 31.823 -0.065 0.000 1.002 53 V HN 0.680 nan 8.190 nan 0.000 0.424 54 Y N 4.546 124.806 120.300 -0.068 0.000 2.330 54 Y HA 0.859 5.442 4.550 0.056 0.000 0.336 54 Y C 0.013 175.757 175.900 -0.260 0.000 1.036 54 Y CA -0.130 57.925 58.100 -0.075 0.000 1.125 54 Y CB 1.367 39.769 38.460 -0.097 0.000 1.194 54 Y HN 0.927 nan 8.280 nan 0.000 0.469 55 A N 4.953 127.114 122.820 -1.098 0.000 2.457 55 A HA 0.520 4.870 4.320 0.051 0.000 0.305 55 A C -1.893 175.094 177.584 -0.995 0.000 1.110 55 A CA -0.877 50.442 52.037 -1.197 0.000 0.616 55 A CB 0.382 18.576 19.000 -1.343 0.000 1.371 55 A HN 0.606 nan 8.150 nan 0.000 0.525 56 I N 1.105 121.253 120.570 -0.703 0.000 2.276 56 I HA 0.168 4.369 4.170 0.051 0.000 0.290 56 I C -1.059 174.834 176.117 -0.373 0.000 1.109 56 I CA 0.116 61.197 61.300 -0.365 0.000 1.229 56 I CB 0.195 38.077 38.000 -0.196 0.000 1.452 56 I HN 0.520 nan 8.210 nan 0.000 0.497 57 W N 6.037 127.220 121.300 -0.195 0.000 2.529 57 W HA 0.267 4.969 4.660 0.069 0.000 0.319 57 W C -0.051 176.581 176.519 0.189 0.000 1.362 57 W CA -0.323 57.001 57.345 -0.036 0.000 1.348 57 W CB 0.345 29.680 29.460 -0.210 0.000 1.403 57 W HN 0.121 nan 8.180 nan 0.000 0.519 58 V N 7.030 127.092 119.914 0.247 0.000 2.439 58 V HA 0.282 4.432 4.120 0.051 0.000 0.282 58 V C -1.664 174.557 176.094 0.213 0.000 1.039 58 V CA -2.322 59.971 62.300 -0.011 0.000 0.913 58 V CB 1.334 32.960 31.823 -0.328 0.000 0.983 58 V HN 0.256 nan 8.190 nan 0.000 0.460 59 P HA 0.113 nan 4.420 nan 0.000 0.276 59 P C 0.427 177.628 177.300 -0.166 0.000 1.253 59 P CA 0.157 63.005 63.100 -0.420 0.000 0.766 59 P CB 1.274 32.564 31.700 -0.683 0.000 0.845 60 V N 1.053 120.908 119.914 -0.098 0.000 3.661 60 V HA 0.598 4.749 4.120 0.051 0.000 0.271 60 V C 0.690 176.762 176.094 -0.036 0.000 1.315 60 V CA 0.811 63.108 62.300 -0.006 0.000 1.072 60 V CB -0.219 31.669 31.823 0.108 0.000 0.830 60 V HN 0.681 nan 8.190 nan 0.000 0.443 61 G N 0.521 109.264 108.800 -0.095 0.000 2.325 61 G HA2 0.410 4.400 3.960 0.051 0.000 0.295 61 G HA3 0.410 4.400 3.960 0.051 0.000 0.295 61 G C -1.464 173.376 174.900 -0.100 0.000 1.274 61 G CA -0.627 44.426 45.100 -0.079 0.000 0.857 61 G HN 0.463 nan 8.290 nan 0.000 0.499 62 L N 0.259 121.447 121.223 -0.059 0.000 2.397 62 L HA 0.711 5.082 4.340 0.051 0.000 0.271 62 L C 1.131 177.997 176.870 -0.005 0.000 1.148 62 L CA -0.391 54.423 54.840 -0.043 0.000 0.825 62 L CB 0.621 42.661 42.059 -0.031 0.000 1.117 62 L HN 0.906 nan 8.230 nan 0.000 0.456 63 A N 3.736 126.567 122.820 0.018 0.000 2.531 63 A HA 0.471 4.821 4.320 0.051 0.000 0.236 63 A C -0.112 177.507 177.584 0.058 0.000 1.062 63 A CA 0.114 52.197 52.037 0.078 0.000 0.760 63 A CB -0.382 18.670 19.000 0.087 0.000 0.995 63 A HN 0.664 nan 8.150 nan 0.000 0.501 64 I N 3.655 124.277 120.570 0.086 0.000 2.420 64 I HA 0.310 4.510 4.170 0.051 0.000 0.282 64 I C -1.684 174.401 176.117 -0.053 0.000 1.019 64 I CA -1.524 59.776 61.300 -0.001 0.000 1.130 64 I CB 2.198 40.177 38.000 -0.034 0.000 1.262 64 I HN 0.485 nan 8.210 nan 0.000 0.454 65 P HA 0.018 nan 4.420 nan 0.000 0.236 65 P C 0.916 178.131 177.300 -0.142 0.000 1.177 65 P CA 0.869 63.927 63.100 -0.071 0.000 0.773 65 P CB 0.550 32.230 31.700 -0.034 0.000 0.878 66 E N 0.026 120.122 120.200 -0.173 0.000 2.047 66 E HA -0.083 4.297 4.350 0.051 0.000 0.191 66 E C 0.845 177.255 176.600 -0.316 0.000 0.987 66 E CA 0.731 57.014 56.400 -0.195 0.000 0.799 66 E CB -0.581 29.023 29.700 -0.160 0.000 0.752 66 E HN 0.295 nan 8.360 nan 0.000 0.449 91 E N 2.200 122.069 120.200 -0.552 0.000 2.241 91 E HA 0.357 4.737 4.350 0.051 0.000 0.263 91 E C -1.307 175.018 176.600 -0.458 0.000 0.882 91 E CA -0.474 55.693 56.400 -0.390 0.000 0.769 91 E CB 1.437 31.030 29.700 -0.178 0.000 1.185 91 E HN 0.432 nan 8.360 nan 0.000 0.415 92 Y N 0.629 120.923 120.300 -0.010 0.000 2.387 92 Y HA 0.554 5.135 4.550 0.052 0.000 0.336 92 Y C 1.066 176.955 175.900 -0.017 0.000 1.067 92 Y CA -0.613 57.478 58.100 -0.015 0.000 1.114 92 Y CB 1.757 40.206 38.460 -0.019 0.000 1.208 92 Y HN 0.532 nan 8.280 nan 0.000 0.458 93 G N 0.251 109.134 108.800 0.138 0.000 2.531 93 G HA2 0.271 4.261 3.960 0.051 0.000 0.281 93 G HA3 0.271 4.261 3.960 0.051 0.000 0.281 93 G C -0.378 174.551 174.900 0.048 0.000 1.382 93 G CA -0.496 44.642 45.100 0.064 0.000 1.045 93 G HN 0.735 nan 8.290 nan 0.000 0.533 94 D N -1.912 118.496 120.400 0.013 0.000 2.513 94 D HA 0.110 4.781 4.640 0.051 0.000 0.222 94 D C 0.791 177.073 176.300 -0.030 0.000 1.210 94 D CA 0.028 54.023 54.000 -0.009 0.000 0.825 94 D CB -0.102 40.693 40.800 -0.010 0.000 1.037 94 D HN 0.429 nan 8.370 nan 0.000 0.506 95 T N -2.366 112.171 114.554 -0.029 0.000 2.918 95 T HA 0.642 5.023 4.350 0.051 0.000 0.286 95 T C -2.890 171.776 174.700 -0.057 0.000 1.026 95 T CA -2.074 59.995 62.100 -0.051 0.000 1.031 95 T CB 1.894 70.733 68.868 -0.048 0.000 1.046 95 T HN -0.272 nan 8.240 nan 0.000 0.479 96 P HA 0.277 nan 4.420 nan 0.000 0.267 96 P C -0.249 177.059 177.300 0.013 0.000 1.205 96 P CA -0.373 62.683 63.100 -0.072 0.000 0.765 96 P CB 0.027 31.637 31.700 -0.150 0.000 0.828 97 I N 1.532 122.129 120.570 0.046 0.000 2.437 97 I HA 0.581 4.782 4.170 0.051 0.000 0.298 97 I C -2.427 173.734 176.117 0.073 0.000 0.984 97 I CA -3.341 57.997 61.300 0.064 0.000 1.214 97 I CB 1.651 39.667 38.000 0.026 0.000 1.365 97 I HN 0.093 nan 8.210 nan 0.000 0.469 98 P HA 0.301 nan 4.420 nan 0.000 0.269 98 P C -0.143 176.935 177.300 -0.369 0.000 1.215 98 P CA 0.293 63.250 63.100 -0.238 0.000 0.780 98 P CB 1.090 32.670 31.700 -0.199 0.000 0.898 99 G N 0.457 108.877 108.800 -0.634 0.000 2.570 99 G HA2 0.586 4.577 3.960 0.051 0.000 0.310 99 G HA3 0.586 4.577 3.960 0.051 0.000 0.310 99 G C -2.218 172.041 174.900 -1.069 0.000 1.266 99 G CA -0.572 44.104 45.100 -0.705 0.000 0.825 99 G HN 0.397 nan 8.290 nan 0.000 0.483 100 Y N -0.964 119.251 120.300 -0.142 0.000 2.504 100 Y HA 0.545 5.123 4.550 0.047 0.000 0.344 100 Y C 0.047 175.902 175.900 -0.075 0.000 1.023 100 Y CA -0.731 57.293 58.100 -0.127 0.000 1.020 100 Y CB 2.212 40.584 38.460 -0.147 0.000 1.282 100 Y HN 0.383 nan 8.280 nan 0.000 0.454 101 I N 3.568 124.192 120.570 0.090 0.000 2.578 101 I HA -0.084 4.116 4.170 0.051 0.000 0.286 101 I C -0.295 175.906 176.117 0.140 0.000 1.126 101 I CA 0.239 61.595 61.300 0.092 0.000 1.380 101 I CB -0.280 37.765 38.000 0.074 0.000 1.408 101 I HN 0.472 nan 8.210 nan 0.000 0.532 102 Y N 8.017 128.320 120.300 0.006 0.000 2.442 102 Y HA 0.308 4.893 4.550 0.057 0.000 0.330 102 Y C 0.077 176.037 175.900 0.100 0.000 1.129 102 Y CA -0.355 57.765 58.100 0.033 0.000 1.365 102 Y CB 0.393 38.856 38.460 0.005 0.000 1.233 102 Y HN 0.386 nan 8.280 nan 0.000 0.529 103 I N 7.355 127.666 120.570 -0.430 0.000 2.307 103 I HA 0.085 4.286 4.170 0.051 0.000 0.287 103 I C -0.003 175.778 176.117 -0.560 0.000 1.054 103 I CA -0.460 60.679 61.300 -0.268 0.000 1.218 103 I CB 0.207 38.253 38.000 0.077 0.000 1.398 103 I HN 0.614 nan 8.210 nan 0.000 0.475 104 N N 9.366 127.818 118.700 -0.413 0.000 2.427 104 N HA 0.076 4.847 4.740 0.051 0.000 0.269 104 N C -1.661 173.828 175.510 -0.036 0.000 1.235 104 N CA -1.290 51.645 53.050 -0.191 0.000 0.934 104 N CB 1.245 39.764 38.487 0.054 0.000 1.121 104 N HN 0.306 nan 8.380 nan 0.000 0.480 105 P HA 0.017 nan 4.420 nan 0.000 0.242 105 P C 0.369 177.729 177.300 0.100 0.000 1.197 105 P CA 0.700 63.879 63.100 0.131 0.000 0.765 105 P CB 0.262 32.156 31.700 0.324 0.000 0.936 106 L N 0.363 121.622 121.223 0.059 0.000 3.218 106 L HA 0.182 4.553 4.340 0.051 0.000 0.279 106 L C 1.033 177.932 176.870 0.048 0.000 1.287 106 L CA -0.085 54.784 54.840 0.048 0.000 1.024 106 L CB 0.164 42.232 42.059 0.016 0.000 1.409 106 L HN -0.091 nan 8.230 nan 0.000 0.580 107 D N -0.499 119.936 120.400 0.059 0.000 2.323 107 D HA -0.018 4.653 4.640 0.051 0.000 0.209 107 D C 1.541 177.875 176.300 0.057 0.000 0.973 107 D CA 0.870 54.901 54.000 0.052 0.000 0.874 107 D CB 0.250 41.078 40.800 0.046 0.000 0.930 107 D HN 0.221 nan 8.370 nan 0.000 0.521 108 G N -0.149 108.694 108.800 0.072 0.000 2.148 108 G HA2 -0.349 3.641 3.960 0.051 0.000 0.254 108 G HA3 -0.349 3.641 3.960 0.051 0.000 0.254 108 G C 1.142 176.092 174.900 0.084 0.000 0.981 108 G CA 1.088 46.229 45.100 0.067 0.000 0.670 108 G HN 0.629 nan 8.290 nan 0.000 0.528 109 T N -3.836 110.785 114.554 0.112 0.000 2.995 109 T HA 0.146 4.527 4.350 0.051 0.000 0.269 109 T C 1.012 175.838 174.700 0.210 0.000 1.091 109 T CA 1.565 63.744 62.100 0.131 0.000 1.128 109 T CB 0.190 69.125 68.868 0.111 0.000 0.891 109 T HN 0.933 nan 8.240 nan 0.000 0.492 110 Y N 3.241 123.569 120.300 0.048 0.000 2.511 110 Y HA 0.397 4.966 4.550 0.033 0.000 0.356 110 Y C -2.835 173.073 175.900 0.014 0.000 1.002 110 Y CA -3.719 54.396 58.100 0.026 0.000 1.127 110 Y CB 1.190 39.655 38.460 0.009 0.000 1.137 110 Y HN 0.049 nan 8.280 nan 0.000 0.652 111 P HA 0.106 nan 4.420 nan 0.000 0.267 111 P C -2.727 174.461 177.300 -0.187 0.000 1.205 111 P CA -0.903 62.147 63.100 -0.083 0.000 0.765 111 P CB 0.939 32.613 31.700 -0.043 0.000 0.828 112 P HA 0.041 nan 4.420 nan 0.000 0.274 112 P C 0.751 177.996 177.300 -0.092 0.000 1.246 112 P CA 0.497 63.522 63.100 -0.126 0.000 0.795 112 P CB 0.150 31.829 31.700 -0.036 0.000 1.006 113 G N -0.549 108.203 108.800 -0.080 0.000 2.198 113 G HA2 -0.175 3.815 3.960 0.051 0.000 0.260 113 G HA3 -0.175 3.815 3.960 0.051 0.000 0.260 113 G C 0.238 175.102 174.900 -0.060 0.000 1.025 113 G CA 0.626 45.694 45.100 -0.052 0.000 0.769 113 G HN 0.947 nan 8.290 nan 0.000 0.507 114 T N -4.329 110.170 114.554 -0.092 0.000 2.883 114 T HA 0.718 5.099 4.350 0.051 0.000 0.284 114 T C 0.942 175.595 174.700 -0.078 0.000 1.041 114 T CA 0.364 62.415 62.100 -0.082 0.000 1.007 114 T CB 2.038 70.848 68.868 -0.096 0.000 1.220 114 T HN 0.095 nan 8.240 nan 0.000 0.552 115 E N 0.032 120.200 120.200 -0.053 0.000 2.047 115 E HA -0.148 4.233 4.350 0.051 0.000 0.191 115 E C 2.150 178.725 176.600 -0.041 0.000 0.987 115 E CA 1.611 57.990 56.400 -0.035 0.000 0.799 115 E CB -0.304 29.386 29.700 -0.017 0.000 0.752 115 E HN 0.676 nan 8.360 nan 0.000 0.449 116 Q N -0.329 119.438 119.800 -0.055 0.000 2.002 116 Q HA -0.134 4.237 4.340 0.051 0.000 0.204 116 Q C 0.146 176.035 176.000 -0.185 0.000 0.988 116 Q CA 1.313 57.094 55.803 -0.036 0.000 0.843 116 Q CB -0.005 28.720 28.738 -0.021 0.000 0.908 116 Q HN 0.090 nan 8.270 nan 0.000 0.420 117 N N 0.071 118.503 118.700 -0.448 0.000 2.626 117 N HA 0.146 4.917 4.740 0.051 0.000 0.242 117 N C -2.292 173.059 175.510 -0.264 0.000 1.005 117 N CA -2.033 50.636 53.050 -0.635 0.000 0.905 117 N CB 1.589 39.351 38.487 -1.208 0.000 1.128 117 N HN 0.011 nan 8.380 nan 0.000 0.512 118 P HA 0.058 nan 4.420 nan 0.000 0.245 118 P C 0.042 177.328 177.300 -0.024 0.000 1.212 118 P CA 0.075 63.145 63.100 -0.050 0.000 0.774 118 P CB 0.036 31.733 31.700 -0.005 0.000 0.999 119 A N 1.224 124.029 122.820 -0.025 0.000 2.561 119 A HA -0.048 4.303 4.320 0.051 0.000 0.234 119 A C 0.502 178.093 177.584 0.012 0.000 1.055 119 A CA 0.005 52.057 52.037 0.025 0.000 0.756 119 A CB -0.974 18.064 19.000 0.063 0.000 0.986 119 A HN 0.214 nan 8.150 nan 0.000 0.505 120 N N 2.076 120.794 118.700 0.031 0.000 2.411 120 N HA 0.152 4.922 4.740 0.051 0.000 0.261 120 N C -1.537 173.985 175.510 0.021 0.000 1.248 120 N CA -0.855 52.208 53.050 0.022 0.000 0.885 120 N CB 0.710 39.214 38.487 0.029 0.000 1.062 120 N HN 0.340 nan 8.380 nan 0.000 0.471 121 P HA 0.030 nan 4.420 nan 0.000 0.253 121 P C -0.931 176.377 177.300 0.012 0.000 1.260 121 P CA 0.317 63.421 63.100 0.006 0.000 0.800 121 P CB 0.106 31.801 31.700 -0.008 0.000 1.162 122 N N 1.773 120.483 118.700 0.016 0.000 2.426 122 N HA 0.274 5.045 4.740 0.051 0.000 0.275 122 N C -2.528 172.998 175.510 0.026 0.000 1.019 122 N CA -1.369 51.690 53.050 0.014 0.000 0.941 122 N CB 0.923 39.415 38.487 0.009 0.000 1.123 122 N HN 0.056 nan 8.380 nan 0.000 0.486 123 P HA 0.075 nan 4.420 nan 0.000 0.271 123 P C -0.239 177.086 177.300 0.041 0.000 1.218 123 P CA -0.279 62.843 63.100 0.037 0.000 0.780 123 P CB 0.645 32.355 31.700 0.016 0.000 0.901 124 S N 1.692 117.438 115.700 0.077 0.000 2.651 124 S HA 0.624 5.125 4.470 0.051 0.000 0.291 124 S C -0.646 174.012 174.600 0.098 0.000 1.141 124 S CA -0.703 57.539 58.200 0.071 0.000 1.027 124 S CB 0.540 63.788 63.200 0.080 0.000 1.043 124 S HN 0.159 nan 8.310 nan 0.000 0.530 125 L N 2.343 123.604 121.223 0.064 0.000 2.324 125 L HA 0.465 4.835 4.340 0.051 0.000 0.274 125 L C -0.214 176.764 176.870 0.181 0.000 1.012 125 L CA -0.037 54.854 54.840 0.085 0.000 0.859 125 L CB 1.142 43.132 42.059 -0.114 0.000 1.224 125 L HN 0.703 nan 8.230 nan 0.000 0.429 126 E N 2.885 123.240 120.200 0.259 0.000 2.313 126 E HA 0.123 4.503 4.350 0.051 0.000 0.276 126 E C 0.500 177.301 176.600 0.335 0.000 1.031 126 E CA -0.159 56.378 56.400 0.228 0.000 0.857 126 E CB 1.308 31.077 29.700 0.115 0.000 1.040 126 E HN 0.506 nan 8.360 nan 0.000 0.408 127 E N 0.845 121.197 120.200 0.254 0.000 2.208 127 E HA -0.063 4.318 4.350 0.051 0.000 0.193 127 E C 0.350 177.042 176.600 0.154 0.000 0.988 127 E CA 0.649 57.138 56.400 0.149 0.000 0.828 127 E CB 0.265 30.027 29.700 0.104 0.000 0.763 127 E HN 0.417 nan 8.360 nan 0.000 0.478 128 S N -0.639 115.127 115.700 0.109 0.000 2.618 128 S HA 0.299 4.799 4.470 0.051 0.000 0.277 128 S C -0.574 173.878 174.600 -0.248 0.000 1.138 128 S CA -1.018 57.143 58.200 -0.065 0.000 0.844 128 S CB 1.635 64.811 63.200 -0.039 0.000 1.127 128 S HN 0.037 nan 8.310 nan 0.000 0.474 129 H N 2.560 121.354 119.070 -0.460 0.000 2.848 129 H HA 0.268 4.854 4.556 0.050 0.000 0.341 129 H C -1.968 173.170 175.328 -0.317 0.000 1.060 129 H CA -0.348 55.451 56.048 -0.415 0.000 1.444 129 H CB 0.472 29.954 29.762 -0.466 0.000 1.446 129 H HN 0.492 nan 8.280 nan 0.000 0.583 130 P HA 0.001 nan 4.420 nan 0.000 0.269 130 P C 0.171 177.354 177.300 -0.195 0.000 1.217 130 P CA -0.083 62.870 63.100 -0.246 0.000 0.783 130 P CB 0.995 32.463 31.700 -0.387 0.000 0.898 131 L N 1.183 122.307 121.223 -0.165 0.000 2.456 131 L HA 0.212 4.583 4.340 0.051 0.000 0.257 131 L C 1.265 178.070 176.870 -0.110 0.000 1.162 131 L CA -0.478 54.257 54.840 -0.174 0.000 0.808 131 L CB -0.240 41.721 42.059 -0.163 0.000 1.136 131 L HN 0.491 nan 8.230 nan 0.000 0.466 132 N N -0.494 118.152 118.700 -0.091 0.000 2.725 132 N HA -0.165 4.606 4.740 0.051 0.000 0.249 132 N C 0.105 175.634 175.510 0.031 0.000 1.103 132 N CA 1.007 54.052 53.050 -0.009 0.000 0.707 132 N CB -1.433 37.091 38.487 0.062 0.000 1.043 132 N HN 0.929 nan 8.380 nan 0.000 0.553 133 T N -1.256 113.285 114.554 -0.022 0.000 2.828 133 T HA 0.590 4.971 4.350 0.051 0.000 0.290 133 T C 0.136 174.888 174.700 0.085 0.000 1.019 133 T CA -0.604 61.494 62.100 -0.004 0.000 1.031 133 T CB 1.116 69.947 68.868 -0.062 0.000 1.001 133 T HN 0.265 nan 8.240 nan 0.000 0.531 134 F N -0.691 119.266 119.950 0.010 0.000 2.599 134 F HA 0.751 5.306 4.527 0.047 0.000 0.311 134 F C -0.915 174.948 175.800 0.106 0.000 1.076 134 F CA -1.824 56.190 58.000 0.022 0.000 0.937 134 F CB 1.584 40.581 39.000 -0.004 0.000 1.282 134 F HN 0.307 nan 8.300 nan 0.000 0.460 135 M N 3.732 123.504 119.600 0.286 0.000 2.157 135 M HA 0.378 4.889 4.480 0.051 0.000 0.354 135 M C -1.550 175.015 176.300 0.441 0.000 1.170 135 M CA -0.411 55.036 55.300 0.244 0.000 1.060 135 M CB 0.812 33.494 32.600 0.136 0.000 1.615 135 M HN 0.806 nan 8.290 nan 0.000 0.460 136 F N 3.703 123.833 119.950 0.299 0.000 2.579 136 F HA 0.323 4.875 4.527 0.042 0.000 0.325 136 F C 0.107 176.078 175.800 0.284 0.000 1.162 136 F CA -0.240 57.935 58.000 0.291 0.000 0.946 136 F CB 1.011 40.138 39.000 0.211 0.000 1.211 136 F HN 0.814 nan 8.300 nan 0.000 0.447 137 Q N 4.264 123.843 119.800 -0.368 0.000 2.481 137 Q HA -0.216 4.155 4.340 0.051 0.000 0.272 137 Q C 1.090 177.160 176.000 0.116 0.000 1.157 137 Q CA 1.080 56.753 55.803 -0.217 0.000 0.935 137 Q CB -1.798 26.746 28.738 -0.323 0.000 1.338 137 Q HN 1.608 nan 8.270 nan 0.000 0.494 138 G N -0.924 107.938 108.800 0.103 0.000 2.162 138 G HA2 -0.301 3.689 3.960 0.051 0.000 0.260 138 G HA3 -0.301 3.689 3.960 0.051 0.000 0.260 138 G C -0.053 174.906 174.900 0.097 0.000 0.976 138 G CA 0.288 45.462 45.100 0.124 0.000 0.655 138 G HN 0.360 nan 8.290 nan 0.000 0.533 139 N N -0.098 118.669 118.700 0.111 0.000 2.487 139 N HA 0.500 5.270 4.740 0.051 0.000 0.292 139 N C -0.010 175.379 175.510 -0.202 0.000 1.108 139 N CA -0.495 52.510 53.050 -0.075 0.000 0.956 139 N CB 1.269 39.696 38.487 -0.101 0.000 1.176 139 N HN 0.384 nan 8.380 nan 0.000 0.484 140 R N 2.078 122.331 120.500 -0.411 0.000 2.246 140 R HA 0.354 4.725 4.340 0.051 0.000 0.332 140 R C -1.144 174.796 176.300 -0.599 0.000 0.974 140 R CA -0.328 55.561 56.100 -0.352 0.000 0.837 140 R CB 0.140 30.339 30.300 -0.169 0.000 1.145 140 R HN 0.357 nan 8.270 nan 0.000 0.467 141 F N 2.426 122.070 119.950 -0.511 0.000 2.480 141 F HA 0.504 5.058 4.527 0.045 0.000 0.329 141 F C 0.493 175.968 175.800 -0.542 0.000 1.091 141 F CA -0.824 56.783 58.000 -0.655 0.000 0.972 141 F CB 1.655 39.910 39.000 -1.243 0.000 1.150 141 F HN 0.228 nan 8.300 nan 0.000 0.467 142 R N 2.312 122.797 120.500 -0.024 0.000 2.437 142 R HA 0.362 4.732 4.340 0.051 0.000 0.310 142 R C -1.404 174.892 176.300 -0.008 0.000 0.955 142 R CA -0.716 55.382 56.100 -0.003 0.000 0.851 142 R CB 1.148 31.436 30.300 -0.020 0.000 1.161 142 R HN 0.721 nan 8.270 nan 0.000 0.446 143 N N 3.218 121.925 118.700 0.011 0.000 2.444 143 N HA 0.205 4.976 4.740 0.051 0.000 0.262 143 N C -1.580 173.925 175.510 -0.009 0.000 0.974 143 N CA -0.407 52.606 53.050 -0.062 0.000 0.933 143 N CB 1.769 40.176 38.487 -0.134 0.000 1.137 143 N HN 0.250 nan 8.380 nan 0.000 0.498 144 V N 4.561 124.482 119.914 0.011 0.000 2.266 144 V HA 0.346 4.497 4.120 0.051 0.000 0.271 144 V C -0.147 176.005 176.094 0.097 0.000 1.032 144 V CA -0.889 61.444 62.300 0.054 0.000 0.806 144 V CB 0.172 32.020 31.823 0.042 0.000 1.052 144 V HN 0.860 nan 8.190 nan 0.000 0.449 145 N N 4.062 122.851 118.700 0.148 0.000 2.725 145 N HA -0.217 4.554 4.740 0.051 0.000 0.251 145 N C 1.164 176.831 175.510 0.261 0.000 1.031 145 N CA 1.290 54.467 53.050 0.212 0.000 0.720 145 N CB -0.907 37.678 38.487 0.162 0.000 0.930 145 N HN 1.387 nan 8.380 nan 0.000 0.543 146 G N -2.693 106.278 108.800 0.286 0.000 2.175 146 G HA2 -0.289 3.701 3.960 0.051 0.000 0.244 146 G HA3 -0.289 3.701 3.960 0.051 0.000 0.244 146 G C -0.072 174.952 174.900 0.207 0.000 0.982 146 G CA 0.209 45.511 45.100 0.337 0.000 0.641 146 G HN 0.451 nan 8.290 nan 0.000 0.527 147 V N 2.133 122.113 119.914 0.111 0.000 2.347 147 V HA 0.613 4.763 4.120 0.051 0.000 0.280 147 V C 0.540 176.631 176.094 -0.005 0.000 1.021 147 V CA -0.630 61.756 62.300 0.143 0.000 0.847 147 V CB 1.442 33.347 31.823 0.137 0.000 0.990 147 V HN 0.325 nan 8.190 nan 0.000 0.444 148 L N 5.490 126.679 121.223 -0.057 0.000 2.295 148 L HA 0.763 5.134 4.340 0.051 0.000 0.285 148 L C 0.347 177.230 176.870 0.021 0.000 1.035 148 L CA -0.268 54.464 54.840 -0.180 0.000 0.806 148 L CB 1.877 43.586 42.059 -0.583 0.000 1.214 148 L HN 0.732 nan 8.230 nan 0.000 0.426 149 T N -0.254 114.344 114.554 0.073 0.000 2.907 149 T HA 0.686 5.067 4.350 0.051 0.000 0.292 149 T C -0.770 173.984 174.700 0.090 0.000 1.043 149 T CA -0.820 61.357 62.100 0.129 0.000 1.003 149 T CB 2.426 71.413 68.868 0.199 0.000 1.084 149 T HN 0.312 nan 8.240 nan 0.000 0.483 150 V N 2.178 122.043 119.914 -0.081 0.000 2.735 150 V HA 0.546 4.697 4.120 0.051 0.000 0.310 150 V C -1.475 174.259 176.094 -0.599 0.000 1.061 150 V CA -1.181 60.847 62.300 -0.453 0.000 0.913 150 V CB 1.729 33.216 31.823 -0.560 0.000 1.005 150 V HN 0.951 nan 8.190 nan 0.000 0.428 151 Y N 5.031 124.744 120.300 -0.978 0.000 2.587 151 Y HA 0.356 4.937 4.550 0.052 0.000 0.344 151 Y C 1.089 176.683 175.900 -0.510 0.000 1.061 151 Y CA 0.324 57.801 58.100 -1.038 0.000 1.370 151 Y CB 0.764 38.780 38.460 -0.740 0.000 1.163 151 Y HN 0.744 nan 8.280 nan 0.000 0.527 152 T N 3.523 117.628 114.554 -0.748 0.000 3.256 152 T HA 0.586 4.967 4.350 0.051 0.000 0.249 152 T C 0.536 174.859 174.700 -0.629 0.000 0.975 152 T CA -0.030 61.723 62.100 -0.579 0.000 1.011 152 T CB -0.875 67.806 68.868 -0.311 0.000 1.127 152 T HN 1.298 nan 8.240 nan 0.000 0.543 153 G N 1.872 109.965 108.800 -1.178 0.000 2.829 153 G HA2 -0.018 3.973 3.960 0.051 0.000 0.628 153 G HA3 -0.018 3.973 3.960 0.051 0.000 0.628 153 G C -0.117 174.633 174.900 -0.250 0.000 1.412 153 G CA -0.522 44.161 45.100 -0.694 0.000 0.864 153 G HN 1.343 nan 8.290 nan 0.000 0.544 154 T N -2.929 111.595 114.554 -0.050 0.000 2.882 154 T HA 0.665 5.046 4.350 0.051 0.000 0.287 154 T C 0.170 174.825 174.700 -0.075 0.000 1.014 154 T CA 0.103 62.163 62.100 -0.066 0.000 1.049 154 T CB 1.961 70.761 68.868 -0.114 0.000 1.001 154 T HN 2.233 nan 8.240 nan 0.000 0.525 155 V N 2.567 122.444 119.914 -0.061 0.000 2.637 155 V HA 0.381 4.532 4.120 0.051 0.000 0.274 155 V C -0.204 175.908 176.094 0.030 0.000 1.004 155 V CA -0.582 61.705 62.300 -0.022 0.000 0.894 155 V CB 1.234 33.043 31.823 -0.024 0.000 1.046 155 V HN 1.268 nan 8.190 nan 0.000 0.467 156 T N 3.903 118.462 114.554 0.009 0.000 2.761 156 T HA 0.464 4.845 4.350 0.051 0.000 0.287 156 T C -0.215 174.521 174.700 0.059 0.000 0.931 156 T CA -0.142 61.982 62.100 0.039 0.000 1.164 156 T CB 0.965 69.831 68.868 -0.002 0.000 0.876 156 T HN 0.607 nan 8.240 nan 0.000 0.534 157 V N 5.186 125.183 119.914 0.139 0.000 2.447 157 V HA 0.344 4.495 4.120 0.051 0.000 0.292 157 V C 0.259 176.413 176.094 0.100 0.000 1.021 157 V CA -0.920 61.415 62.300 0.058 0.000 0.850 157 V CB 0.947 32.714 31.823 -0.092 0.000 1.005 157 V HN 1.068 nan 8.190 nan 0.000 0.426 158 N N 4.648 123.376 118.700 0.047 0.000 2.740 158 N HA -0.210 4.560 4.740 0.051 0.000 0.248 158 N C 1.009 176.556 175.510 0.062 0.000 1.062 158 N CA 1.071 54.149 53.050 0.046 0.000 0.704 158 N CB -0.666 37.848 38.487 0.044 0.000 0.968 158 N HN 1.451 nan 8.380 nan 0.000 0.547 159 G N -0.685 108.144 108.800 0.049 0.000 2.157 159 G HA2 -0.305 3.685 3.960 0.051 0.000 0.239 159 G HA3 -0.305 3.685 3.960 0.051 0.000 0.239 159 G C -0.107 174.798 174.900 0.009 0.000 0.982 159 G CA 0.902 46.018 45.100 0.027 0.000 0.650 159 G HN 0.642 nan 8.290 nan 0.000 0.527 160 K N -0.320 120.094 120.400 0.023 0.000 2.509 160 K HA 0.607 4.958 4.320 0.051 0.000 0.266 160 K C -0.775 175.724 176.600 -0.169 0.000 0.987 160 K CA -0.429 55.799 56.287 -0.099 0.000 0.868 160 K CB 1.228 33.643 32.500 -0.142 0.000 1.421 160 K HN 0.010 nan 8.250 nan 0.000 0.444 161 T N 2.570 116.941 114.554 -0.305 0.000 2.747 161 T HA 0.296 4.676 4.350 0.051 0.000 0.301 161 T C -0.849 173.467 174.700 -0.639 0.000 0.952 161 T CA -0.128 61.749 62.100 -0.371 0.000 0.983 161 T CB -0.316 68.352 68.868 -0.334 0.000 0.930 161 T HN 0.255 nan 8.240 nan 0.000 0.494 162 Y N 1.344 121.427 120.300 -0.362 0.000 2.488 162 Y HA 0.500 5.080 4.550 0.051 0.000 0.325 162 Y C -0.240 175.349 175.900 -0.520 0.000 1.204 162 Y CA -1.247 56.663 58.100 -0.317 0.000 1.229 162 Y CB 1.124 39.517 38.460 -0.111 0.000 1.274 162 Y HN 0.524 nan 8.280 nan 0.000 0.493 163 Y N 0.739 121.145 120.300 0.177 0.000 2.345 163 Y HA 0.275 4.855 4.550 0.050 0.000 0.331 163 Y C -0.094 175.982 175.900 0.293 0.000 0.959 163 Y CA -1.018 57.198 58.100 0.192 0.000 1.204 163 Y CB 1.168 39.554 38.460 -0.124 0.000 1.135 163 Y HN 0.427 nan 8.280 nan 0.000 0.477 164 Q N 2.898 122.875 119.800 0.295 0.000 2.288 164 Q HA 0.247 4.617 4.340 0.051 0.000 0.258 164 Q C -1.674 174.417 176.000 0.151 0.000 0.957 164 Q CA -0.419 55.489 55.803 0.175 0.000 0.919 164 Q CB 0.664 29.406 28.738 0.008 0.000 1.185 164 Q HN 0.689 nan 8.270 nan 0.000 0.408 165 Y N 1.893 122.246 120.300 0.089 0.000 2.328 165 Y HA 0.277 4.858 4.550 0.052 0.000 0.333 165 Y C -0.237 175.671 175.900 0.015 0.000 0.958 165 Y CA -0.471 57.666 58.100 0.062 0.000 1.167 165 Y CB 2.094 40.596 38.460 0.070 0.000 1.151 165 Y HN 0.454 nan 8.280 nan 0.000 0.470 166 T N 6.771 121.333 114.554 0.014 0.000 2.829 166 T HA 0.334 4.715 4.350 0.051 0.000 0.282 166 T C -2.646 172.077 174.700 0.039 0.000 0.990 166 T CA -1.763 60.343 62.100 0.010 0.000 1.028 166 T CB 1.210 70.049 68.868 -0.048 0.000 0.951 166 T HN 0.266 nan 8.240 nan 0.000 0.460 167 P HA 0.044 nan 4.420 nan 0.000 0.265 167 P C -0.351 177.016 177.300 0.111 0.000 1.187 167 P CA -0.212 62.945 63.100 0.095 0.000 0.766 167 P CB 0.402 32.151 31.700 0.083 0.000 0.820 168 V N 3.286 123.301 119.914 0.168 0.000 2.508 168 V HA 0.031 4.182 4.120 0.051 0.000 0.281 168 V C 1.530 177.810 176.094 0.309 0.000 1.041 168 V CA 0.748 63.172 62.300 0.207 0.000 1.016 168 V CB 0.460 32.361 31.823 0.130 0.000 0.984 168 V HN 0.715 nan 8.190 nan 0.000 0.478 169 S N 1.681 117.517 115.700 0.225 0.000 2.578 169 S HA 0.139 4.640 4.470 0.051 0.000 0.231 169 S C 0.650 175.397 174.600 0.246 0.000 0.994 169 S CA -0.171 58.156 58.200 0.210 0.000 0.956 169 S CB 0.413 63.680 63.200 0.110 0.000 0.870 169 S HN 0.598 nan 8.310 nan 0.000 0.494 170 S N 1.594 117.443 115.700 0.249 0.000 2.452 170 S HA 0.403 4.904 4.470 0.051 0.000 0.284 170 S C 0.994 175.712 174.600 0.197 0.000 1.171 170 S CA -0.584 57.725 58.200 0.183 0.000 1.064 170 S CB 1.231 64.494 63.200 0.106 0.000 0.967 170 S HN 0.314 nan 8.310 nan 0.000 0.484 171 K N 5.307 125.788 120.400 0.136 0.000 2.026 171 K HA 0.057 4.407 4.320 0.051 0.000 0.208 171 K C 2.072 178.652 176.600 -0.033 0.000 1.048 171 K CA 1.962 58.247 56.287 -0.003 0.000 0.929 171 K CB -0.814 31.719 32.500 0.055 0.000 0.713 171 K HN 0.706 nan 8.250 nan 0.000 0.439 172 A N 0.319 123.152 122.820 0.022 0.000 1.940 172 A HA -0.184 4.167 4.320 0.051 0.000 0.219 172 A C 2.174 179.752 177.584 -0.011 0.000 1.176 172 A CA 2.048 54.100 52.037 0.026 0.000 0.631 172 A CB -0.596 18.438 19.000 0.058 0.000 0.814 172 A HN 0.477 nan 8.150 nan 0.000 0.446 173 M N -1.742 117.835 119.600 -0.039 0.000 2.099 173 M HA -0.065 4.446 4.480 0.051 0.000 0.262 173 M C 1.854 177.989 176.300 -0.275 0.000 1.067 173 M CA 1.627 56.838 55.300 -0.149 0.000 1.124 173 M CB -0.746 31.735 32.600 -0.199 0.000 1.353 173 M HN 0.416 nan 8.290 nan 0.000 0.410 174 Y N 0.499 120.525 120.300 -0.456 0.000 2.224 174 Y HA -0.223 4.351 4.550 0.039 0.000 0.289 174 Y C 2.149 177.471 175.900 -0.963 0.000 1.146 174 Y CA 1.751 59.276 58.100 -0.958 0.000 1.182 174 Y CB -0.522 37.017 38.460 -1.535 0.000 0.983 174 Y HN 0.296 nan 8.280 nan 0.000 0.524 175 D N -0.524 119.688 120.400 -0.314 0.000 2.117 175 D HA -0.173 4.497 4.640 0.051 0.000 0.197 175 D C 2.236 178.522 176.300 -0.024 0.000 0.987 175 D CA 1.369 55.389 54.000 0.033 0.000 0.829 175 D CB -0.446 40.396 40.800 0.069 0.000 0.961 175 D HN 0.344 nan 8.370 nan 0.000 0.460 176 A N -0.036 122.714 122.820 -0.116 0.000 1.898 176 A HA -0.198 4.153 4.320 0.051 0.000 0.216 176 A C 2.191 179.593 177.584 -0.304 0.000 1.181 176 A CA 1.246 53.114 52.037 -0.281 0.000 0.620 176 A CB -1.012 17.818 19.000 -0.284 0.000 0.819 176 A HN 0.333 nan 8.150 nan 0.000 0.442 177 Y N -0.451 119.735 120.300 -0.189 0.000 2.070 177 Y HA -0.264 4.315 4.550 0.047 0.000 0.280 177 Y C 2.270 178.192 175.900 0.037 0.000 1.148 177 Y CA 1.987 60.059 58.100 -0.046 0.000 1.125 177 Y CB -0.503 37.817 38.460 -0.233 0.000 0.975 177 Y HN 0.442 nan 8.280 nan 0.000 0.492 178 W N 0.960 122.234 121.300 -0.043 0.000 2.342 178 W HA -0.205 4.481 4.660 0.044 0.000 0.297 178 W C 1.558 177.972 176.519 -0.175 0.000 1.213 178 W CA 1.494 58.771 57.345 -0.112 0.000 1.251 178 W CB -1.292 28.191 29.460 0.038 0.000 1.136 178 W HN 0.262 nan 8.180 nan 0.000 0.526 179 N N -0.339 118.389 118.700 0.048 0.000 2.434 179 N HA 0.078 4.848 4.740 0.051 0.000 0.196 179 N C 1.475 176.876 175.510 -0.182 0.000 1.183 179 N CA 1.248 54.255 53.050 -0.072 0.000 0.849 179 N CB -0.203 38.235 38.487 -0.083 0.000 0.992 179 N HN 0.189 nan 8.380 nan 0.000 0.460 180 G N 1.301 109.974 108.800 -0.212 0.000 2.176 180 G HA2 -0.339 3.652 3.960 0.051 0.000 0.252 180 G HA3 -0.339 3.652 3.960 0.051 0.000 0.252 180 G C 0.786 175.498 174.900 -0.314 0.000 1.024 180 G CA 0.289 45.255 45.100 -0.223 0.000 0.755 180 G HN 0.383 nan 8.290 nan 0.000 0.507 181 K N -1.015 119.054 120.400 -0.552 0.000 2.525 181 K HA 0.270 4.620 4.320 0.051 0.000 0.192 181 K C 0.676 176.687 176.600 -0.983 0.000 1.029 181 K CA 0.586 56.343 56.287 -0.883 0.000 1.029 181 K CB 0.032 31.703 32.500 -1.383 0.000 0.814 181 K HN 0.456 nan 8.250 nan 0.000 0.503 182 F N 0.070 119.894 119.950 -0.210 0.000 2.775 182 F HA 0.202 4.755 4.527 0.043 0.000 0.313 182 F C 1.366 177.096 175.800 -0.117 0.000 1.121 182 F CA -0.866 56.975 58.000 -0.264 0.000 1.206 182 F CB 0.141 38.836 39.000 -0.509 0.000 1.052 182 F HN -0.099 nan 8.300 nan 0.000 0.524 183 R N 0.693 121.278 120.500 0.141 0.000 2.170 183 R HA -0.177 4.194 4.340 0.051 0.000 0.242 183 R C 1.247 177.680 176.300 0.222 0.000 1.145 183 R CA 2.077 58.342 56.100 0.274 0.000 0.984 183 R CB -0.888 29.433 30.300 0.035 0.000 0.869 183 R HN 0.309 nan 8.270 nan 0.000 0.455 184 D N 1.540 122.015 120.400 0.124 0.000 2.224 184 D HA -0.113 4.558 4.640 0.051 0.000 0.205 184 D C 1.826 178.261 176.300 0.225 0.000 0.965 184 D CA 1.445 55.530 54.000 0.141 0.000 0.852 184 D CB 0.030 40.888 40.800 0.096 0.000 0.947 184 D HN 0.398 nan 8.370 nan 0.000 0.494 185 V N -3.699 116.279 119.914 0.108 0.000 3.562 185 V HA 0.573 4.724 4.120 0.051 0.000 0.270 185 V C 2.014 178.049 176.094 -0.098 0.000 1.418 185 V CA 0.305 62.628 62.300 0.037 0.000 1.033 185 V CB 0.128 31.903 31.823 -0.080 0.000 0.820 185 V HN 0.184 nan 8.190 nan 0.000 0.441 186 A N -0.267 122.336 122.820 -0.362 0.000 2.238 186 A HA 0.452 4.803 4.320 0.051 0.000 0.210 186 A C 1.242 178.404 177.584 -0.703 0.000 1.179 186 A CA 0.636 52.299 52.037 -0.624 0.000 0.827 186 A CB -0.513 17.985 19.000 -0.837 0.000 0.856 186 A HN 0.594 nan 8.150 nan 0.000 0.488 187 F N -0.667 119.335 119.950 0.088 0.000 2.735 187 F HA 0.290 4.847 4.527 0.050 0.000 0.304 187 F C 0.376 176.138 175.800 -0.063 0.000 1.119 187 F CA -0.792 57.221 58.000 0.022 0.000 1.280 187 F CB -0.264 38.719 39.000 -0.028 0.000 0.994 187 F HN 0.112 nan 8.300 nan 0.000 0.520 188 H N 0.171 119.312 119.070 0.118 0.000 2.562 188 H HA 0.541 5.127 4.556 0.050 0.000 0.352 188 H C 0.414 175.790 175.328 0.080 0.000 1.125 188 H CA -0.172 55.933 56.048 0.094 0.000 1.379 188 H CB 0.987 30.785 29.762 0.062 0.000 1.464 188 H HN 0.158 nan 8.280 nan 0.000 0.563 189 S N 0.655 116.461 115.700 0.178 0.000 2.627 189 S HA 0.841 5.342 4.470 0.051 0.000 0.283 189 S C 0.040 174.717 174.600 0.127 0.000 1.127 189 S CA -0.378 57.898 58.200 0.126 0.000 0.863 189 S CB 2.279 65.538 63.200 0.098 0.000 1.121 189 S HN 1.213 nan 8.310 nan 0.000 0.479 190 G N 0.080 108.948 108.800 0.112 0.000 2.525 190 G HA2 0.130 4.121 3.960 0.051 0.000 0.685 190 G HA3 0.130 4.121 3.960 0.051 0.000 0.685 190 G C -1.091 173.897 174.900 0.146 0.000 1.290 190 G CA -0.730 44.450 45.100 0.132 0.000 0.915 190 G HN 1.311 nan 8.290 nan 0.000 0.548 191 F N 2.266 122.232 119.950 0.028 0.000 2.566 191 F HA 0.542 5.100 4.527 0.052 0.000 0.349 191 F C 0.547 176.352 175.800 0.008 0.000 1.245 191 F CA -0.649 57.359 58.000 0.013 0.000 1.169 191 F CB -0.275 38.730 39.000 0.008 0.000 1.470 191 F HN 0.359 nan 8.300 nan 0.000 0.634 192 N N 4.350 122.878 118.700 -0.287 0.000 2.746 192 N HA 0.123 4.894 4.740 0.051 0.000 0.250 192 N C 0.423 175.725 175.510 -0.348 0.000 1.146 192 N CA -0.406 52.498 53.050 -0.243 0.000 0.828 192 N CB 0.995 39.420 38.487 -0.103 0.000 1.158 192 N HN 0.510 nan 8.380 nan 0.000 0.519 193 E N 0.156 120.071 120.200 -0.475 0.000 2.072 193 E HA -0.095 4.285 4.350 0.051 0.000 0.191 193 E C -0.272 176.173 176.600 -0.257 0.000 0.985 193 E CA 0.834 56.995 56.400 -0.399 0.000 0.801 193 E CB 0.190 29.654 29.700 -0.393 0.000 0.750 193 E HN 0.508 nan 8.360 nan 0.000 0.452 194 D N 1.348 121.627 120.400 -0.201 0.000 2.350 194 D HA 0.105 4.776 4.640 0.051 0.000 0.249 194 D C -2.281 173.931 176.300 -0.147 0.000 1.119 194 D CA -1.692 52.209 54.000 -0.164 0.000 0.886 194 D CB 0.753 41.484 40.800 -0.115 0.000 1.195 194 D HN -0.061 nan 8.370 nan 0.000 0.437 195 P HA 0.123 nan 4.420 nan 0.000 0.271 195 P C -0.182 177.093 177.300 -0.043 0.000 1.216 195 P CA -0.217 62.828 63.100 -0.091 0.000 0.771 195 P CB 0.679 32.315 31.700 -0.107 0.000 0.864 196 L N 1.978 123.196 121.223 -0.008 0.000 2.468 196 L HA 0.428 4.798 4.340 0.051 0.000 0.254 196 L C 0.382 177.308 176.870 0.093 0.000 1.171 196 L CA -0.947 53.896 54.840 0.004 0.000 0.809 196 L CB 0.353 42.377 42.059 -0.058 0.000 1.155 196 L HN 0.088 nan 8.230 nan 0.000 0.473 197 V N 0.821 120.788 119.914 0.088 0.000 2.448 197 V HA 0.513 4.664 4.120 0.051 0.000 0.295 197 V C 0.339 176.529 176.094 0.161 0.000 1.025 197 V CA -0.777 61.603 62.300 0.133 0.000 0.859 197 V CB 1.474 33.349 31.823 0.086 0.000 0.988 197 V HN 0.879 nan 8.190 nan 0.000 0.431 198 A N 3.355 126.328 122.820 0.255 0.000 2.445 198 A HA 0.341 4.691 4.320 0.051 0.000 0.242 198 A C 1.173 178.889 177.584 0.220 0.000 1.075 198 A CA -0.068 52.141 52.037 0.287 0.000 0.777 198 A CB 0.279 19.588 19.000 0.516 0.000 1.013 198 A HN 0.888 nan 8.150 nan 0.000 0.493 199 E N 0.355 120.667 120.200 0.186 0.000 2.047 199 E HA -0.132 4.248 4.350 0.051 0.000 0.191 199 E C -0.194 176.501 176.600 0.158 0.000 0.987 199 E CA 1.003 57.483 56.400 0.134 0.000 0.799 199 E CB -0.163 29.601 29.700 0.106 0.000 0.752 199 E HN 0.683 nan 8.360 nan 0.000 0.449 200 Y N 1.904 122.247 120.300 0.071 0.000 2.496 200 Y HA -0.037 4.539 4.550 0.044 0.000 0.334 200 Y C 0.771 176.818 175.900 0.244 0.000 1.080 200 Y CA 0.346 58.487 58.100 0.068 0.000 1.355 200 Y CB 0.541 38.940 38.460 -0.102 0.000 1.193 200 Y HN -0.134 nan 8.280 nan 0.000 0.523 201 Q N 4.682 124.244 119.800 -0.396 0.000 2.159 201 Q HA 0.351 4.721 4.340 0.051 0.000 0.217 201 Q C 0.333 175.858 176.000 -0.792 0.000 0.818 201 Q CA 0.481 55.925 55.803 -0.599 0.000 1.008 201 Q CB 0.804 29.061 28.738 -0.802 0.000 1.148 201 Q HN 1.012 nan 8.270 nan 0.000 0.491 202 G N 0.959 109.196 108.800 -0.939 0.000 2.371 202 G HA2 -0.150 3.841 3.960 0.051 0.000 0.663 202 G HA3 -0.150 3.841 3.960 0.051 0.000 0.663 202 G C -1.322 173.432 174.900 -0.244 0.000 1.311 202 G CA -0.961 43.857 45.100 -0.470 0.000 0.985 202 G HN 0.110 nan 8.290 nan 0.000 0.566 203 Q N -0.502 119.345 119.800 0.078 0.000 2.304 203 Q HA 0.498 4.869 4.340 0.051 0.000 0.260 203 Q C 0.271 176.322 176.000 0.085 0.000 0.965 203 Q CA -0.690 55.198 55.803 0.141 0.000 0.898 203 Q CB 1.047 29.871 28.738 0.143 0.000 1.196 203 Q HN 0.855 nan 8.270 nan 0.000 0.402 204 L N 3.206 124.447 121.223 0.030 0.000 2.456 204 L HA 0.248 4.618 4.340 0.051 0.000 0.272 204 L C -0.501 176.207 176.870 -0.269 0.000 1.189 204 L CA 0.946 55.680 54.840 -0.176 0.000 0.846 204 L CB 1.259 43.210 42.059 -0.180 0.000 1.111 204 L HN 0.726 nan 8.230 nan 0.000 0.475 205 S N 2.278 117.688 115.700 -0.482 0.000 2.790 205 S HA 0.688 5.188 4.470 0.051 0.000 0.292 205 S C -1.694 172.444 174.600 -0.771 0.000 1.197 205 S CA -0.508 57.424 58.200 -0.446 0.000 0.851 205 S CB 0.646 63.761 63.200 -0.142 0.000 1.217 205 S HN 0.431 nan 8.310 nan 0.000 0.526 206 Y N 0.160 120.386 120.300 -0.124 0.000 2.545 206 Y HA 0.688 5.269 4.550 0.051 0.000 0.348 206 Y C -0.866 174.904 175.900 -0.216 0.000 1.002 206 Y CA -0.837 57.166 58.100 -0.162 0.000 1.039 206 Y CB 1.299 39.670 38.460 -0.150 0.000 1.271 206 Y HN 0.414 nan 8.280 nan 0.000 0.467 207 L N 5.242 126.418 121.223 -0.077 0.000 2.296 207 L HA 0.561 4.932 4.340 0.051 0.000 0.286 207 L C -2.382 174.344 176.870 -0.241 0.000 1.023 207 L CA -1.882 52.833 54.840 -0.208 0.000 0.812 207 L CB 1.278 43.286 42.059 -0.085 0.000 1.223 207 L HN 0.367 nan 8.230 nan 0.000 0.421 208 P HA 0.116 nan 4.420 nan 0.000 0.272 208 P C -1.249 175.949 177.300 -0.170 0.000 1.223 208 P CA -0.436 62.500 63.100 -0.274 0.000 0.784 208 P CB 0.949 32.450 31.700 -0.332 0.000 0.923 209 Q N 1.723 121.454 119.800 -0.116 0.000 2.413 209 Q HA 0.495 4.865 4.340 0.051 0.000 0.276 209 Q C -2.247 173.713 176.000 -0.067 0.000 1.099 209 Q CA -1.841 53.913 55.803 -0.081 0.000 0.814 209 Q CB 2.167 30.890 28.738 -0.024 0.000 1.379 209 Q HN 0.403 nan 8.270 nan 0.000 0.436 210 P HA 0.339 nan 4.420 nan 0.000 0.279 210 P C -2.580 174.582 177.300 -0.230 0.000 1.276 210 P CA -1.471 61.557 63.100 -0.120 0.000 0.801 210 P CB -0.199 31.474 31.700 -0.045 0.000 1.127 211 P HA 0.019 nan 4.420 nan 0.000 0.271 211 P C 1.193 178.332 177.300 -0.268 0.000 1.218 211 P CA -0.057 62.840 63.100 -0.338 0.000 0.780 211 P CB 0.566 31.992 31.700 -0.457 0.000 0.901 212 V N 2.595 122.372 119.914 -0.229 0.000 2.392 212 V HA -0.242 3.908 4.120 0.051 0.000 0.249 212 V C 1.875 177.708 176.094 -0.433 0.000 1.059 212 V CA 2.557 64.700 62.300 -0.262 0.000 1.051 212 V CB -1.596 30.055 31.823 -0.287 0.000 0.658 212 V HN 0.727 nan 8.190 nan 0.000 0.455 213 N N 0.617 118.994 118.700 -0.539 0.000 2.295 213 N HA 0.310 5.080 4.740 0.051 0.000 0.221 213 N C 0.415 175.776 175.510 -0.248 0.000 1.129 213 N CA 0.261 52.940 53.050 -0.618 0.000 0.836 213 N CB 0.207 38.109 38.487 -0.976 0.000 1.040 213 N HN 0.402 nan 8.380 nan 0.000 0.494 214 A N 2.224 124.923 122.820 -0.202 0.000 2.520 214 A HA 0.225 4.576 4.320 0.051 0.000 0.245 214 A C -1.211 176.384 177.584 0.018 0.000 1.072 214 A CA -0.925 51.055 52.037 -0.096 0.000 0.761 214 A CB -0.062 18.873 19.000 -0.110 0.000 1.004 214 A HN 0.433 nan 8.150 nan 0.000 0.499 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.139 63.100 0.065 0.000 0.800 215 P CB 0.000 31.739 31.700 0.065 0.000 0.726