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 2p2z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGMKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 E N 4.752 125.001 120.200 0.083 0.000 2.265 2 E HA 0.514 4.864 4.350 -0.000 0.000 0.272 2 E C -1.568 175.097 176.600 0.108 0.000 1.067 2 E CA 0.074 56.521 56.400 0.079 0.000 0.900 2 E CB 0.532 30.304 29.700 0.121 0.000 1.017 2 E HN 0.731 nan 8.360 nan 0.000 0.431 3 L N 5.097 126.345 121.223 0.041 0.000 2.410 3 L HA 0.429 4.769 4.340 -0.000 0.000 0.270 3 L C -1.169 175.678 176.870 -0.038 0.000 0.983 3 L CA -0.981 53.892 54.840 0.055 0.000 0.822 3 L CB 1.357 43.406 42.059 -0.017 0.000 1.285 3 L HN 0.608 nan 8.230 nan 0.000 0.409 4 W N 4.438 125.693 121.300 -0.075 0.000 2.314 4 W HA 0.444 5.104 4.660 -0.000 0.000 0.310 4 W C -0.643 175.769 176.519 -0.178 0.000 1.075 4 W CA -0.406 56.869 57.345 -0.117 0.000 1.253 4 W CB 1.040 30.411 29.460 -0.148 0.000 1.238 4 W HN 0.095 nan 8.180 nan 0.000 0.440 5 L N 5.522 126.726 121.223 -0.032 0.000 2.260 5 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 5 L C -0.189 176.631 176.870 -0.083 0.000 1.057 5 L CA -0.797 53.998 54.840 -0.075 0.000 0.811 5 L CB 0.429 42.443 42.059 -0.076 0.000 1.184 5 L HN 0.056 nan 8.230 nan 0.000 0.429 6 V N 4.736 124.552 119.914 -0.165 0.000 2.398 6 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 6 V C 0.463 176.503 176.094 -0.090 0.000 1.026 6 V CA -0.834 61.371 62.300 -0.159 0.000 0.868 6 V CB 2.117 33.702 31.823 -0.397 0.000 0.982 6 V HN 0.690 nan 8.190 nan 0.000 0.443 7 R N 3.519 123.977 120.500 -0.071 0.000 2.221 7 R HA 0.337 4.676 4.340 -0.000 0.000 0.327 7 R C 0.207 176.434 176.300 -0.122 0.000 1.033 7 R CA -0.628 55.386 56.100 -0.144 0.000 0.887 7 R CB 0.483 30.695 30.300 -0.147 0.000 1.057 7 R HN 1.000 nan 8.270 nan 0.000 0.455 8 H N 1.847 120.908 119.070 -0.015 0.000 2.913 8 H HA 0.181 4.737 4.556 -0.000 0.000 0.365 8 H C 0.627 175.973 175.328 0.030 0.000 1.155 8 H CA 0.031 56.084 56.048 0.008 0.000 1.417 8 H CB 0.204 29.921 29.762 -0.075 0.000 1.386 8 H HN 0.728 nan 8.280 nan 0.000 0.614 9 G N 0.449 109.394 108.800 0.241 0.000 2.699 9 G HA2 0.168 4.128 3.960 -0.000 0.000 0.246 9 G HA3 0.168 4.128 3.960 -0.000 0.000 0.246 9 G C -0.509 174.536 174.900 0.242 0.000 1.219 9 G CA -0.338 44.864 45.100 0.171 0.000 0.866 9 G HN 0.974 nan 8.290 nan 0.000 0.572 10 E N -1.257 119.032 120.200 0.147 0.000 2.390 10 E HA 0.440 4.790 4.350 -0.000 0.000 0.261 10 E C 0.351 177.025 176.600 0.123 0.000 1.076 10 E CA -0.282 56.206 56.400 0.146 0.000 0.905 10 E CB 0.695 30.453 29.700 0.097 0.000 0.984 10 E HN 0.502 nan 8.360 nan 0.000 0.427 11 T N -0.716 113.915 114.554 0.129 0.000 2.883 11 T HA 0.292 4.642 4.350 -0.000 0.000 0.284 11 T C 1.052 175.808 174.700 0.093 0.000 1.041 11 T CA -0.987 61.152 62.100 0.064 0.000 1.007 11 T CB 0.584 69.463 68.868 0.019 0.000 1.220 11 T HN 0.488 nan 8.240 nan 0.000 0.552 12 L N -0.938 120.321 121.223 0.059 0.000 2.131 12 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 12 L C 2.136 179.191 176.870 0.308 0.000 1.092 12 L CA 1.176 56.099 54.840 0.138 0.000 0.759 12 L CB -0.383 41.741 42.059 0.108 0.000 0.903 12 L HN 0.666 nan 8.230 nan 0.000 0.435 13 W N 0.158 121.492 121.300 0.056 0.000 2.699 13 W HA -0.085 4.575 4.660 -0.000 0.000 0.249 13 W C 2.326 178.877 176.519 0.054 0.000 1.280 13 W CA 0.542 57.920 57.345 0.054 0.000 1.345 13 W CB -1.048 28.451 29.460 0.064 0.000 1.128 13 W HN 0.288 nan 8.180 nan 0.000 0.642 14 N N 1.264 120.124 118.700 0.266 0.000 2.135 14 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 14 N C 2.005 177.581 175.510 0.111 0.000 1.027 14 N CA 2.031 55.180 53.050 0.165 0.000 0.849 14 N CB -0.242 38.329 38.487 0.140 0.000 1.002 14 N HN 0.218 nan 8.380 nan 0.000 0.425 15 R N 0.014 120.583 120.500 0.114 0.000 2.148 15 R HA 0.092 4.432 4.340 -0.000 0.000 0.223 15 R C 1.407 177.753 176.300 0.076 0.000 1.088 15 R CA 1.166 57.315 56.100 0.080 0.000 0.985 15 R CB -0.334 30.011 30.300 0.076 0.000 0.880 15 R HN 0.294 nan 8.270 nan 0.000 0.451 16 E N 0.582 120.846 120.200 0.106 0.000 2.371 16 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 16 E C 0.376 176.986 176.600 0.017 0.000 1.012 16 E CA 0.414 56.853 56.400 0.067 0.000 0.860 16 E CB 0.260 30.017 29.700 0.095 0.000 0.811 16 E HN 0.650 nan 8.360 nan 0.000 0.502 17 G N 2.171 110.991 108.800 0.032 0.000 2.256 17 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.272 17 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.272 17 G C -0.227 174.657 174.900 -0.027 0.000 1.076 17 G CA 0.223 45.332 45.100 0.016 0.000 0.882 17 G HN 0.103 nan 8.290 nan 0.000 0.497 18 R N -0.911 119.528 120.500 -0.102 0.000 2.589 18 R HA 0.581 4.921 4.340 -0.000 0.000 0.293 18 R C 0.728 176.915 176.300 -0.189 0.000 0.963 18 R CA -1.059 54.858 56.100 -0.305 0.000 0.905 18 R CB 1.341 31.126 30.300 -0.859 0.000 1.144 18 R HN 0.208 nan 8.270 nan 0.000 0.459 19 L N 3.615 124.657 121.223 -0.302 0.000 2.534 19 L HA 0.032 4.372 4.340 -0.000 0.000 0.271 19 L C -0.335 176.525 176.870 -0.017 0.000 1.178 19 L CA 0.029 54.615 54.840 -0.424 0.000 0.907 19 L CB 0.078 41.516 42.059 -1.035 0.000 1.164 19 L HN 0.304 nan 8.230 nan 0.000 0.482 20 L N 4.289 125.713 121.223 0.334 0.000 2.318 20 L HA 0.595 4.935 4.340 -0.000 0.000 0.277 20 L C 0.246 177.511 176.870 0.657 0.000 1.008 20 L CA 0.309 55.524 54.840 0.625 0.000 0.846 20 L CB 1.164 43.558 42.059 0.558 0.000 1.220 20 L HN 0.532 nan 8.230 nan 0.000 0.423 21 G N 2.996 112.195 108.800 0.666 0.000 2.560 21 G HA2 0.041 4.001 3.960 -0.000 0.000 0.212 21 G HA3 0.041 4.001 3.960 -0.000 0.000 0.212 21 G C -0.116 175.025 174.900 0.402 0.000 2.038 21 G CA 0.046 45.394 45.100 0.413 0.000 0.728 21 G HN 0.583 nan 8.290 nan 0.000 0.784 22 W N 2.185 123.520 121.300 0.058 0.000 3.290 22 W HA 0.378 5.038 4.660 -0.000 0.000 0.287 22 W C 0.608 177.113 176.519 -0.024 0.000 1.288 22 W CA -0.698 56.606 57.345 -0.068 0.000 1.725 22 W CB -0.843 28.469 29.460 -0.247 0.000 1.103 22 W HN -0.043 nan 8.180 nan 0.000 0.670 23 T N 1.375 116.087 114.554 0.264 0.000 2.817 23 T HA -0.083 4.267 4.350 -0.000 0.000 0.295 23 T C -0.011 174.671 174.700 -0.030 0.000 0.958 23 T CA 0.249 62.412 62.100 0.105 0.000 1.157 23 T CB 0.507 69.422 68.868 0.080 0.000 0.898 23 T HN -0.158 nan 8.240 nan 0.000 0.536 24 D N 4.361 124.722 120.400 -0.064 0.000 2.688 24 D HA 0.166 4.806 4.640 -0.000 0.000 0.228 24 D C 0.116 176.321 176.300 -0.158 0.000 1.116 24 D CA -0.124 53.816 54.000 -0.101 0.000 1.023 24 D CB -0.423 40.326 40.800 -0.085 0.000 1.100 24 D HN 0.439 nan 8.370 nan 0.000 0.487 25 L N 2.379 123.467 121.223 -0.225 0.000 2.417 25 L HA 0.370 4.710 4.340 -0.000 0.000 0.268 25 L C -1.634 175.124 176.870 -0.186 0.000 1.158 25 L CA -1.554 53.124 54.840 -0.270 0.000 0.819 25 L CB 0.732 42.542 42.059 -0.414 0.000 1.112 25 L HN 0.185 nan 8.230 nan 0.000 0.458 26 P HA 0.264 nan 4.420 nan 0.000 0.280 26 P C -0.829 176.415 177.300 -0.092 0.000 1.272 26 P CA -0.658 62.375 63.100 -0.111 0.000 0.819 26 P CB 1.169 32.816 31.700 -0.088 0.000 1.122 27 L N 0.571 121.754 121.223 -0.066 0.000 2.436 27 L HA 0.234 4.573 4.340 -0.000 0.000 0.265 27 L C 1.655 178.515 176.870 -0.016 0.000 1.168 27 L CA -0.214 54.608 54.840 -0.029 0.000 0.815 27 L CB 0.288 42.339 42.059 -0.014 0.000 1.109 27 L HN 0.509 nan 8.230 nan 0.000 0.462 28 T N -1.329 113.229 114.554 0.007 0.000 2.770 28 T HA 0.350 4.700 4.350 -0.000 0.000 0.281 28 T C 1.116 175.823 174.700 0.012 0.000 0.981 28 T CA -0.151 61.955 62.100 0.010 0.000 0.955 28 T CB 1.173 70.057 68.868 0.027 0.000 1.060 28 T HN 0.617 nan 8.240 nan 0.000 0.531 29 A N -0.072 122.755 122.820 0.012 0.000 1.933 29 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 29 A C 2.255 179.850 177.584 0.018 0.000 1.175 29 A CA 1.869 53.913 52.037 0.011 0.000 0.628 29 A CB -1.163 17.844 19.000 0.010 0.000 0.814 29 A HN 0.924 nan 8.150 nan 0.000 0.444 30 E N 0.179 120.394 120.200 0.024 0.000 2.150 30 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 30 E C 1.955 178.577 176.600 0.036 0.000 0.985 30 E CA 1.357 57.775 56.400 0.029 0.000 0.814 30 E CB -0.806 28.913 29.700 0.032 0.000 0.752 30 E HN 0.392 nan 8.360 nan 0.000 0.466 31 G N 0.403 109.227 108.800 0.041 0.000 2.422 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 31 G C 1.444 176.371 174.900 0.045 0.000 1.146 31 G CA 0.774 45.907 45.100 0.054 0.000 0.769 31 G HN 0.333 nan 8.290 nan 0.000 0.547 32 E N 0.343 120.559 120.200 0.027 0.000 2.107 32 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 32 E C 2.907 179.522 176.600 0.025 0.000 0.982 32 E CA 0.572 56.983 56.400 0.019 0.000 0.809 32 E CB -0.091 29.612 29.700 0.005 0.000 0.756 32 E HN 0.412 nan 8.360 nan 0.000 0.459 33 A N 1.151 123.986 122.820 0.026 0.000 1.930 33 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 33 A C 2.018 179.624 177.584 0.038 0.000 1.175 33 A CA 1.212 53.265 52.037 0.027 0.000 0.627 33 A CB -0.331 18.683 19.000 0.024 0.000 0.815 33 A HN 0.153 nan 8.150 nan 0.000 0.443 34 Q N -0.647 119.180 119.800 0.045 0.000 2.084 34 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 34 Q C 2.416 178.458 176.000 0.070 0.000 0.978 34 Q CA 1.394 57.230 55.803 0.056 0.000 0.844 34 Q CB -0.369 28.405 28.738 0.060 0.000 0.898 34 Q HN 0.689 nan 8.270 nan 0.000 0.426 35 A N 1.069 123.932 122.820 0.071 0.000 1.902 35 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 35 A C 1.966 179.600 177.584 0.083 0.000 1.181 35 A CA 1.268 53.358 52.037 0.087 0.000 0.623 35 A CB -0.374 18.661 19.000 0.058 0.000 0.818 35 A HN 0.199 nan 8.150 nan 0.000 0.443 36 R N -0.810 119.723 120.500 0.054 0.000 2.096 36 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 36 R C 2.376 178.708 176.300 0.054 0.000 1.127 36 R CA 1.321 57.448 56.100 0.045 0.000 0.968 36 R CB -0.267 30.049 30.300 0.026 0.000 0.861 36 R HN 0.470 nan 8.270 nan 0.000 0.440 37 R N 0.478 121.011 120.500 0.055 0.000 2.152 37 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 37 R C 2.142 178.484 176.300 0.070 0.000 1.117 37 R CA 0.951 57.083 56.100 0.054 0.000 0.981 37 R CB -0.227 30.103 30.300 0.049 0.000 0.870 37 R HN 0.233 nan 8.270 nan 0.000 0.451 38 L N 0.572 121.854 121.223 0.098 0.000 2.275 38 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 38 L C 2.458 179.414 176.870 0.143 0.000 1.119 38 L CA 0.941 55.857 54.840 0.126 0.000 0.790 38 L CB -0.290 41.876 42.059 0.178 0.000 0.919 38 L HN 0.123 nan 8.230 nan 0.000 0.443 39 K N 0.735 121.211 120.400 0.126 0.000 2.152 39 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 39 K C 1.694 178.322 176.600 0.047 0.000 1.048 39 K CA 1.395 57.742 56.287 0.100 0.000 0.933 39 K CB -0.184 32.343 32.500 0.045 0.000 0.721 39 K HN 0.327 nan 8.250 nan 0.000 0.447 40 G N -1.328 107.494 108.800 0.037 0.000 3.233 40 G HA2 0.224 4.184 3.960 -0.000 0.000 0.227 40 G HA3 0.224 4.184 3.960 -0.000 0.000 0.227 40 G C 0.681 175.589 174.900 0.013 0.000 1.175 40 G CA 0.361 45.470 45.100 0.015 0.000 0.781 40 G HN 0.368 nan 8.290 nan 0.000 0.542 41 A N -0.365 122.466 122.820 0.018 0.000 1.937 41 A HA 0.483 4.803 4.320 -0.000 0.000 0.198 41 A C 0.776 178.294 177.584 -0.109 0.000 1.635 41 A CA -0.180 51.852 52.037 -0.009 0.000 1.111 41 A CB 0.158 19.179 19.000 0.035 0.000 1.165 41 A HN 0.188 nan 8.150 nan 0.000 0.460 42 L N 2.895 124.069 121.223 -0.082 0.000 2.416 42 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 42 L C -1.919 174.828 176.870 -0.205 0.000 1.161 42 L CA -1.577 53.111 54.840 -0.253 0.000 0.845 42 L CB 0.268 42.307 42.059 -0.033 0.000 1.119 42 L HN 0.270 nan 8.230 nan 0.000 0.464 43 P HA 0.049 nan 4.420 nan 0.000 0.274 43 P C -0.293 177.001 177.300 -0.010 0.000 1.231 43 P CA -0.552 62.388 63.100 -0.267 0.000 0.790 43 P CB 0.986 32.443 31.700 -0.406 0.000 0.951 44 S N 1.822 117.522 115.700 0.000 0.000 3.811 44 S HA 0.204 4.674 4.470 -0.000 0.000 0.205 44 S C 0.567 175.228 174.600 0.102 0.000 1.445 44 S CA -0.575 57.650 58.200 0.041 0.000 1.097 44 S CB -1.376 61.788 63.200 -0.059 0.000 1.350 44 S HN 0.272 nan 8.310 nan 0.000 0.471 45 L N 0.368 121.689 121.223 0.164 0.000 2.431 45 L HA 0.528 4.868 4.340 -0.000 0.000 0.260 45 L C -2.210 174.782 176.870 0.203 0.000 1.098 45 L CA -2.902 52.026 54.840 0.146 0.000 0.800 45 L CB -0.104 42.028 42.059 0.122 0.000 1.210 45 L HN 0.098 nan 8.230 nan 0.000 0.465 46 P HA 0.078 nan 4.420 nan 0.000 0.266 46 P C -1.108 176.274 177.300 0.136 0.000 1.195 46 P CA 0.086 63.260 63.100 0.124 0.000 0.768 46 P CB 0.656 32.445 31.700 0.148 0.000 0.838 47 A N 2.962 125.794 122.820 0.020 0.000 2.340 47 A HA 0.806 5.126 4.320 -0.000 0.000 0.331 47 A C -1.085 176.356 177.584 -0.239 0.000 1.140 47 A CA -0.346 51.725 52.037 0.057 0.000 0.801 47 A CB 0.557 19.711 19.000 0.258 0.000 1.234 47 A HN 0.390 nan 8.150 nan 0.000 0.469 48 F N 0.094 120.174 119.950 0.217 0.000 2.599 48 F HA 0.761 5.288 4.527 -0.000 0.000 0.311 48 F C 0.451 176.401 175.800 0.250 0.000 1.076 48 F CA -0.253 57.901 58.000 0.257 0.000 0.937 48 F CB 2.616 41.783 39.000 0.278 0.000 1.282 48 F HN 0.600 nan 8.300 nan 0.000 0.460 49 S N 0.407 116.336 115.700 0.382 0.000 2.547 49 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 49 S C -0.964 173.730 174.600 0.156 0.000 1.150 49 S CA -0.641 57.714 58.200 0.258 0.000 0.850 49 S CB 1.534 64.843 63.200 0.182 0.000 1.118 49 S HN 0.831 nan 8.310 nan 0.000 0.461 50 S N 1.254 117.023 115.700 0.116 0.000 2.573 50 S HA 0.125 4.595 4.470 -0.000 0.000 0.277 50 S C 0.927 175.551 174.600 0.041 0.000 1.346 50 S CA 0.491 58.745 58.200 0.091 0.000 1.034 50 S CB 0.265 63.631 63.200 0.276 0.000 0.879 50 S HN 0.781 nan 8.310 nan 0.000 0.528 51 D N 3.162 123.544 120.400 -0.031 0.000 2.349 51 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 51 D C 0.546 176.794 176.300 -0.086 0.000 1.029 51 D CA 0.067 54.023 54.000 -0.072 0.000 0.879 51 D CB -0.404 40.324 40.800 -0.121 0.000 0.906 51 D HN 0.455 nan 8.370 nan 0.000 0.528 52 L N 0.828 122.019 121.223 -0.054 0.000 2.426 52 L HA 0.028 4.368 4.340 -0.000 0.000 0.271 52 L C 1.767 178.600 176.870 -0.061 0.000 1.169 52 L CA -0.778 54.026 54.840 -0.060 0.000 0.836 52 L CB 0.959 43.023 42.059 0.008 0.000 1.112 52 L HN -0.079 nan 8.230 nan 0.000 0.465 53 L N 3.925 125.096 121.223 -0.087 0.000 1.997 53 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 53 L C 2.853 179.653 176.870 -0.117 0.000 1.074 53 L CA 2.074 56.856 54.840 -0.097 0.000 0.763 53 L CB -0.600 41.400 42.059 -0.098 0.000 0.890 53 L HN 0.768 nan 8.230 nan 0.000 0.434 54 R N -0.545 119.857 120.500 -0.162 0.000 2.127 54 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 54 R C 1.966 178.144 176.300 -0.202 0.000 1.134 54 R CA 1.418 57.378 56.100 -0.233 0.000 0.975 54 R CB -0.993 29.036 30.300 -0.451 0.000 0.865 54 R HN 0.442 nan 8.270 nan 0.000 0.447 55 A N 1.676 124.390 122.820 -0.177 0.000 1.898 55 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 55 A C 2.216 179.746 177.584 -0.090 0.000 1.183 55 A CA 0.613 52.599 52.037 -0.085 0.000 0.622 55 A CB -0.247 18.706 19.000 -0.078 0.000 0.824 55 A HN 0.276 nan 8.150 nan 0.000 0.444 56 R N -0.915 119.526 120.500 -0.098 0.000 2.081 56 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 56 R C 2.399 178.602 176.300 -0.162 0.000 1.131 56 R CA 1.582 57.606 56.100 -0.127 0.000 0.960 56 R CB -0.236 30.008 30.300 -0.094 0.000 0.856 56 R HN 0.392 nan 8.270 nan 0.000 0.436 57 R N 0.534 120.958 120.500 -0.127 0.000 2.092 57 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 57 R C 1.876 178.104 176.300 -0.121 0.000 1.119 57 R CA 1.864 57.898 56.100 -0.110 0.000 0.970 57 R CB -0.666 29.585 30.300 -0.082 0.000 0.864 57 R HN 0.072 nan 8.270 nan 0.000 0.440 58 T N 0.246 114.728 114.554 -0.119 0.000 2.777 58 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 58 T C 1.764 176.272 174.700 -0.320 0.000 1.040 58 T CA 1.429 63.477 62.100 -0.086 0.000 1.141 58 T CB -0.474 68.437 68.868 0.071 0.000 0.868 58 T HN 0.410 nan 8.240 nan 0.000 0.444 59 A N 1.490 123.869 122.820 -0.735 0.000 1.883 59 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 59 A C 2.226 179.519 177.584 -0.485 0.000 1.186 59 A CA 2.067 53.268 52.037 -1.394 0.000 0.624 59 A CB -0.699 17.562 19.000 -1.232 0.000 0.822 59 A HN 0.645 nan 8.150 nan 0.000 0.444 60 E N -0.106 119.928 120.200 -0.277 0.000 2.031 60 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 60 E C 1.898 178.452 176.600 -0.078 0.000 0.994 60 E CA 1.302 57.623 56.400 -0.131 0.000 0.800 60 E CB -0.260 29.375 29.700 -0.108 0.000 0.752 60 E HN 0.603 nan 8.360 nan 0.000 0.447 61 L N 0.297 121.478 121.223 -0.071 0.000 2.275 61 L HA -0.077 4.263 4.340 -0.000 0.000 0.215 61 L C 2.352 179.235 176.870 0.022 0.000 1.119 61 L CA 0.738 55.564 54.840 -0.024 0.000 0.790 61 L CB -0.228 41.823 42.059 -0.014 0.000 0.919 61 L HN 0.219 nan 8.230 nan 0.000 0.443 62 A N -0.518 122.341 122.820 0.064 0.000 2.238 62 A HA 0.314 4.634 4.320 -0.000 0.000 0.208 62 A C 1.640 179.355 177.584 0.219 0.000 1.177 62 A CA 0.698 52.868 52.037 0.223 0.000 0.804 62 A CB -0.300 18.955 19.000 0.424 0.000 0.823 62 A HN 0.491 nan 8.150 nan 0.000 0.482 63 G N -2.102 106.731 108.800 0.054 0.000 2.130 63 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 63 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 63 G C -0.172 174.533 174.900 -0.325 0.000 0.999 63 G CA 0.113 45.126 45.100 -0.145 0.000 0.686 63 G HN 0.311 nan 8.290 nan 0.000 0.515 64 F N -0.001 119.897 119.950 -0.086 0.000 2.556 64 F HA 0.791 5.318 4.527 -0.000 0.000 0.327 64 F C 0.751 176.482 175.800 -0.115 0.000 1.059 64 F CA -0.904 57.055 58.000 -0.068 0.000 0.953 64 F CB 2.424 41.427 39.000 0.005 0.000 1.227 64 F HN -0.018 nan 8.300 nan 0.000 0.478 65 S N 2.978 118.745 115.700 0.111 0.000 2.252 65 S HA 0.416 4.886 4.470 -0.000 0.000 0.187 65 S C -2.601 172.015 174.600 0.026 0.000 1.587 65 S CA -1.280 56.931 58.200 0.019 0.000 1.215 65 S CB -0.263 62.928 63.200 -0.014 0.000 1.085 65 S HN 0.322 nan 8.310 nan 0.000 0.466 66 P HA 0.349 nan 4.420 nan 0.000 0.277 66 P C -0.815 176.468 177.300 -0.029 0.000 1.240 66 P CA -0.598 62.510 63.100 0.012 0.000 0.798 66 P CB 0.641 32.385 31.700 0.073 0.000 0.979 67 R N 1.280 121.726 120.500 -0.090 0.000 2.267 67 R HA 0.358 4.698 4.340 -0.000 0.000 0.319 67 R C 0.006 176.434 176.300 0.213 0.000 1.067 67 R CA -0.552 55.563 56.100 0.025 0.000 0.936 67 R CB 0.159 30.481 30.300 0.036 0.000 1.006 67 R HN 0.452 nan 8.270 nan 0.000 0.452 68 L N 4.298 125.546 121.223 0.042 0.000 2.331 68 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 68 L C -0.635 176.160 176.870 -0.125 0.000 1.106 68 L CA -0.054 54.797 54.840 0.019 0.000 0.824 68 L CB 0.210 42.230 42.059 -0.065 0.000 1.142 68 L HN 0.523 nan 8.230 nan 0.000 0.443 69 Y N 3.213 123.528 120.300 0.024 0.000 2.331 69 Y HA 0.268 4.818 4.550 0.000 0.000 0.326 69 Y C -1.832 173.974 175.900 -0.157 0.000 1.020 69 Y CA -1.499 56.576 58.100 -0.043 0.000 1.136 69 Y CB 1.842 40.255 38.460 -0.077 0.000 1.157 69 Y HN 0.406 nan 8.280 nan 0.000 0.444 70 P HA -0.111 nan 4.420 nan 0.000 0.225 70 P C 0.669 177.902 177.300 -0.113 0.000 1.148 70 P CA 1.258 64.274 63.100 -0.140 0.000 0.779 70 P CB 0.434 32.032 31.700 -0.170 0.000 0.780 71 E N -0.821 119.330 120.200 -0.081 0.000 2.333 71 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 71 E C 1.379 177.821 176.600 -0.264 0.000 1.007 71 E CA 0.724 57.043 56.400 -0.135 0.000 0.845 71 E CB -0.714 28.922 29.700 -0.107 0.000 0.766 71 E HN 0.293 nan 8.360 nan 0.000 0.507 72 L N 0.449 121.481 121.223 -0.318 0.000 2.611 72 L HA 0.133 4.473 4.340 -0.000 0.000 0.229 72 L C 0.604 177.510 176.870 0.061 0.000 1.137 72 L CA -0.172 54.538 54.840 -0.218 0.000 0.901 72 L CB 0.096 42.002 42.059 -0.255 0.000 1.098 72 L HN -0.044 nan 8.230 nan 0.000 0.456 73 R N 0.777 121.290 120.500 0.022 0.000 2.738 73 R HA 0.061 4.401 4.340 -0.000 0.000 0.268 73 R C 0.391 176.750 176.300 0.098 0.000 1.062 73 R CA -0.317 55.769 56.100 -0.023 0.000 1.158 73 R CB 0.589 30.749 30.300 -0.233 0.000 1.046 73 R HN -0.049 nan 8.270 nan 0.000 0.493 74 E N 1.622 121.650 120.200 -0.287 0.000 2.410 74 E HA 0.005 4.355 4.350 -0.000 0.000 0.255 74 E C -0.286 176.276 176.600 -0.064 0.000 1.194 74 E CA -0.190 56.128 56.400 -0.137 0.000 0.955 74 E CB 0.469 29.996 29.700 -0.289 0.000 0.988 74 E HN 0.439 nan 8.360 nan 0.000 0.461 75 I N 2.023 122.169 120.570 -0.707 0.000 2.754 75 I HA -0.025 4.145 4.170 -0.000 0.000 0.285 75 I C 0.129 175.796 176.117 -0.751 0.000 1.166 75 I CA 0.019 60.760 61.300 -0.932 0.000 1.417 75 I CB 0.387 37.479 38.000 -1.513 0.000 1.382 75 I HN 0.595 nan 8.210 nan 0.000 0.588 76 H N 7.159 125.671 119.070 -0.929 0.000 2.864 76 H HA 0.123 4.679 4.556 -0.000 0.000 0.281 76 H C -0.126 174.778 175.328 -0.707 0.000 1.093 76 H CA -0.493 54.812 56.048 -1.239 0.000 1.453 76 H CB 0.549 29.209 29.762 -1.838 0.000 1.462 76 H HN 0.632 nan 8.280 nan 0.000 0.480 77 F N 3.797 123.628 119.950 -0.198 0.000 2.802 77 F HA 0.070 4.597 4.527 0.000 0.000 0.300 77 F C 2.018 177.610 175.800 -0.347 0.000 1.168 77 F CA 0.842 58.739 58.000 -0.173 0.000 1.433 77 F CB -0.274 38.717 39.000 -0.016 0.000 1.115 77 F HN 0.980 nan 8.300 nan 0.000 0.582 78 G N 1.149 109.629 108.800 -0.533 0.000 2.622 78 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.307 78 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.307 78 G C 1.451 176.262 174.900 -0.149 0.000 1.226 78 G CA 0.681 45.462 45.100 -0.531 0.000 0.997 78 G HN 0.556 nan 8.290 nan 0.000 0.551 79 A N -0.529 122.209 122.820 -0.138 0.000 2.125 79 A HA 0.322 4.642 4.320 -0.000 0.000 0.219 79 A C 2.420 179.960 177.584 -0.073 0.000 1.156 79 A CA 1.947 53.940 52.037 -0.074 0.000 0.671 79 A CB -0.318 18.637 19.000 -0.076 0.000 0.794 79 A HN 0.834 nan 8.150 nan 0.000 0.459 80 L N -0.124 121.043 121.223 -0.094 0.000 2.591 80 L HA 0.049 4.389 4.340 -0.000 0.000 0.228 80 L C 0.146 176.962 176.870 -0.090 0.000 1.133 80 L CA -0.247 54.516 54.840 -0.129 0.000 0.880 80 L CB -0.297 41.649 42.059 -0.189 0.000 1.033 80 L HN 0.257 nan 8.230 nan 0.000 0.450 81 E N 1.251 121.490 120.200 0.065 0.000 2.558 81 E HA 0.007 4.357 4.350 -0.000 0.000 0.255 81 E C 1.187 177.784 176.600 -0.005 0.000 0.968 81 E CA 1.033 57.539 56.400 0.177 0.000 0.939 81 E CB 0.612 30.502 29.700 0.317 0.000 0.921 81 E HN 0.379 nan 8.360 nan 0.000 0.477 82 G N 2.319 110.965 108.800 -0.256 0.000 2.184 82 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 82 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 82 G C 0.505 175.012 174.900 -0.655 0.000 0.975 82 G CA 0.280 44.782 45.100 -0.997 0.000 0.642 82 G HN 0.807 nan 8.290 nan 0.000 0.536 83 A N 0.230 122.807 122.820 -0.405 0.000 2.440 83 A HA 0.652 4.972 4.320 -0.000 0.000 0.251 83 A C 0.778 178.186 177.584 -0.292 0.000 1.089 83 A CA -0.134 51.721 52.037 -0.303 0.000 0.779 83 A CB 0.327 19.178 19.000 -0.249 0.000 1.022 83 A HN 0.871 nan 8.150 nan 0.000 0.492 84 L N 3.298 124.389 121.223 -0.220 0.000 2.462 84 L HA -0.050 4.290 4.340 -0.000 0.000 0.272 84 L C 1.470 178.290 176.870 -0.083 0.000 1.166 84 L CA -0.192 54.563 54.840 -0.141 0.000 0.880 84 L CB 0.595 42.591 42.059 -0.105 0.000 1.142 84 L HN 1.053 nan 8.230 nan 0.000 0.473 85 W N 4.288 125.489 121.300 -0.166 0.000 2.338 85 W HA -0.236 4.423 4.660 -0.000 0.000 0.304 85 W C 1.788 178.260 176.519 -0.078 0.000 1.212 85 W CA 2.067 59.334 57.345 -0.129 0.000 1.264 85 W CB 0.096 29.490 29.460 -0.109 0.000 1.142 85 W HN 0.877 nan 8.180 nan 0.000 0.512 86 E N -0.017 120.217 120.200 0.056 0.000 2.114 86 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 86 E C 1.773 178.291 176.600 -0.136 0.000 1.008 86 E CA 2.753 59.147 56.400 -0.011 0.000 0.810 86 E CB -0.418 29.308 29.700 0.044 0.000 0.739 86 E HN 0.235 nan 8.360 nan 0.000 0.456 87 T N -1.423 113.047 114.554 -0.140 0.000 3.122 87 T HA 0.254 4.604 4.350 -0.000 0.000 0.250 87 T C 0.846 175.451 174.700 -0.159 0.000 1.067 87 T CA -0.408 61.614 62.100 -0.130 0.000 0.966 87 T CB -0.112 68.703 68.868 -0.090 0.000 1.002 87 T HN 0.005 nan 8.240 nan 0.000 0.542 88 L N 2.375 123.439 121.223 -0.264 0.000 2.490 88 L HA 0.202 4.542 4.340 -0.000 0.000 0.274 88 L C 0.618 177.407 176.870 -0.136 0.000 1.201 88 L CA -0.292 54.416 54.840 -0.220 0.000 0.869 88 L CB 0.295 42.093 42.059 -0.435 0.000 1.123 88 L HN 0.318 nan 8.230 nan 0.000 0.484 89 D N 4.438 124.853 120.400 0.025 0.000 2.488 89 D HA -0.013 4.627 4.640 -0.000 0.000 0.238 89 D C -1.548 174.690 176.300 -0.102 0.000 1.138 89 D CA -0.800 53.170 54.000 -0.049 0.000 0.873 89 D CB 1.112 41.854 40.800 -0.096 0.000 1.183 89 D HN 0.245 nan 8.370 nan 0.000 0.458 90 P HA -0.238 nan 4.420 nan 0.000 0.217 90 P C 1.015 178.261 177.300 -0.091 0.000 1.151 90 P CA 1.559 64.596 63.100 -0.105 0.000 0.849 90 P CB -0.038 31.614 31.700 -0.080 0.000 0.787 91 R N -1.840 118.575 120.500 -0.142 0.000 2.092 91 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 91 R C 1.773 178.046 176.300 -0.045 0.000 1.119 91 R CA 1.546 57.561 56.100 -0.142 0.000 0.970 91 R CB -1.457 28.683 30.300 -0.267 0.000 0.864 91 R HN 0.144 nan 8.270 nan 0.000 0.440 92 Y N 1.604 121.910 120.300 0.010 0.000 2.163 92 Y HA 0.013 4.563 4.550 -0.000 0.000 0.288 92 Y C 2.333 178.201 175.900 -0.053 0.000 1.136 92 Y CA 0.944 59.096 58.100 0.087 0.000 1.147 92 Y CB -0.289 38.217 38.460 0.077 0.000 0.987 92 Y HN 0.005 nan 8.280 nan 0.000 0.509 93 K N -0.053 120.307 120.400 -0.067 0.000 2.032 93 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 93 K C 2.054 178.693 176.600 0.065 0.000 1.048 93 K CA 1.847 57.996 56.287 -0.230 0.000 0.927 93 K CB -0.204 32.083 32.500 -0.356 0.000 0.712 93 K HN 0.193 nan 8.250 nan 0.000 0.441 94 E N 1.099 121.334 120.200 0.059 0.000 2.051 94 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 94 E C 1.795 178.476 176.600 0.134 0.000 0.991 94 E CA 1.645 58.102 56.400 0.095 0.000 0.799 94 E CB -0.217 29.517 29.700 0.057 0.000 0.748 94 E HN 0.274 nan 8.360 nan 0.000 0.449 95 A N 0.539 123.450 122.820 0.152 0.000 1.908 95 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 95 A C 2.358 180.028 177.584 0.143 0.000 1.181 95 A CA 1.643 53.790 52.037 0.185 0.000 0.627 95 A CB -0.808 18.379 19.000 0.312 0.000 0.818 95 A HN 0.363 nan 8.150 nan 0.000 0.445 96 L N -0.831 120.450 121.223 0.096 0.000 2.141 96 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 96 L C 2.481 179.503 176.870 0.254 0.000 1.094 96 L CA 0.722 55.606 54.840 0.075 0.000 0.763 96 L CB -0.453 41.666 42.059 0.100 0.000 0.908 96 L HN 0.373 nan 8.230 nan 0.000 0.437 97 L N -0.073 121.312 121.223 0.270 0.000 2.072 97 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 97 L C 2.735 179.731 176.870 0.210 0.000 1.079 97 L CA 1.176 56.159 54.840 0.238 0.000 0.752 97 L CB -0.418 41.775 42.059 0.224 0.000 0.906 97 L HN 0.364 nan 8.230 nan 0.000 0.436 98 R N -0.969 119.654 120.500 0.206 0.000 2.276 98 R HA -0.073 4.267 4.340 -0.000 0.000 0.196 98 R C 0.474 176.958 176.300 0.308 0.000 0.961 98 R CA -0.090 56.130 56.100 0.201 0.000 1.024 98 R CB -0.240 30.152 30.300 0.152 0.000 0.940 98 R HN 0.053 nan 8.270 nan 0.000 0.480 99 F N 1.510 121.522 119.950 0.102 0.000 3.071 99 F HA -0.278 4.249 4.527 -0.000 0.000 0.295 99 F C -0.695 175.187 175.800 0.137 0.000 0.919 99 F CA 1.506 59.574 58.000 0.114 0.000 1.050 99 F CB -1.102 37.967 39.000 0.115 0.000 1.040 99 F HN 0.529 nan 8.300 nan 0.000 0.692 100 Q N -0.096 119.783 119.800 0.132 0.000 2.438 100 Q HA 0.508 4.848 4.340 -0.000 0.000 0.272 100 Q C 0.374 176.453 176.000 0.132 0.000 0.994 100 Q CA -0.207 55.665 55.803 0.114 0.000 0.887 100 Q CB 2.125 30.947 28.738 0.139 0.000 1.432 100 Q HN 1.056 nan 8.270 nan 0.000 0.392 101 G N 2.467 111.342 108.800 0.126 0.000 2.256 101 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.272 101 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.272 101 G C -1.101 173.932 174.900 0.222 0.000 1.076 101 G CA 0.400 45.584 45.100 0.139 0.000 0.882 101 G HN 0.431 nan 8.290 nan 0.000 0.497 102 F N 1.856 121.831 119.950 0.042 0.000 2.403 102 F HA 0.677 5.204 4.527 -0.000 0.000 0.355 102 F C -0.298 175.536 175.800 0.057 0.000 1.119 102 F CA -1.651 56.396 58.000 0.079 0.000 1.007 102 F CB 1.384 40.396 39.000 0.021 0.000 1.194 102 F HN 0.197 nan 8.300 nan 0.000 0.443 103 H N 7.537 126.333 119.070 -0.456 0.000 2.761 103 H HA 0.351 4.907 4.556 -0.000 0.000 0.263 103 H C -2.749 172.283 175.328 -0.493 0.000 1.292 103 H CA -2.115 53.674 56.048 -0.432 0.000 1.540 103 H CB 1.221 30.872 29.762 -0.186 0.000 1.569 103 H HN 0.405 nan 8.280 nan 0.000 0.510 104 P HA 0.199 nan 4.420 nan 0.000 0.271 104 P C -2.848 174.327 177.300 -0.208 0.000 1.216 104 P CA -1.507 61.320 63.100 -0.456 0.000 0.776 104 P CB 0.759 32.121 31.700 -0.564 0.000 0.881 105 P HA 0.066 nan 4.420 nan 0.000 0.264 105 P C 1.068 178.269 177.300 -0.164 0.000 1.193 105 P CA 1.144 64.165 63.100 -0.132 0.000 0.763 105 P CB -0.089 31.559 31.700 -0.087 0.000 0.810 106 G N 2.016 110.725 108.800 -0.151 0.000 2.166 106 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.260 106 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.260 106 G C 0.534 175.212 174.900 -0.371 0.000 0.986 106 G CA 0.053 45.048 45.100 -0.174 0.000 0.683 106 G HN 0.895 nan 8.290 nan 0.000 0.527 107 G N -1.303 107.258 108.800 -0.398 0.000 3.211 107 G HA2 0.678 4.638 3.960 -0.000 0.000 0.262 107 G HA3 0.678 4.638 3.960 -0.000 0.000 0.262 107 G C -0.662 174.001 174.900 -0.395 0.000 1.352 107 G CA -0.515 44.179 45.100 -0.677 0.000 1.004 107 G HN 0.326 nan 8.290 nan 0.000 0.559 108 E N 0.024 119.957 120.200 -0.445 0.000 2.242 108 E HA 0.425 4.775 4.350 -0.000 0.000 0.275 108 E C 0.033 176.356 176.600 -0.463 0.000 1.002 108 E CA -0.398 55.791 56.400 -0.351 0.000 0.841 108 E CB 1.689 31.241 29.700 -0.247 0.000 1.109 108 E HN 0.493 nan 8.360 nan 0.000 0.394 109 S N 2.232 117.554 115.700 -0.630 0.000 2.584 109 S HA 0.050 4.520 4.470 -0.000 0.000 0.273 109 S C 0.911 175.396 174.600 -0.192 0.000 1.311 109 S CA -0.648 57.172 58.200 -0.635 0.000 1.034 109 S CB 0.901 63.653 63.200 -0.747 0.000 0.939 109 S HN 0.515 nan 8.310 nan 0.000 0.513 110 L N 3.250 124.443 121.223 -0.050 0.000 2.127 110 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 110 L C 2.695 179.578 176.870 0.022 0.000 1.089 110 L CA 2.247 57.082 54.840 -0.008 0.000 0.757 110 L CB -1.304 40.690 42.059 -0.109 0.000 0.899 110 L HN 1.001 nan 8.230 nan 0.000 0.434 111 S N -1.260 114.440 115.700 -0.001 0.000 2.387 111 S HA -0.073 4.397 4.470 -0.000 0.000 0.226 111 S C 2.137 176.756 174.600 0.032 0.000 1.026 111 S CA 0.918 59.140 58.200 0.037 0.000 0.972 111 S CB -0.230 62.995 63.200 0.042 0.000 0.814 111 S HN 0.532 nan 8.310 nan 0.000 0.477 112 A N 0.580 123.398 122.820 -0.003 0.000 1.969 112 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 112 A C 1.915 179.527 177.584 0.046 0.000 1.169 112 A CA 1.319 53.362 52.037 0.010 0.000 0.635 112 A CB -0.952 18.029 19.000 -0.033 0.000 0.810 112 A HN 0.685 nan 8.150 nan 0.000 0.445 113 F N 0.804 120.690 119.950 -0.107 0.000 2.113 113 F HA -0.167 4.360 4.527 0.000 0.000 0.297 113 F C 2.349 178.062 175.800 -0.144 0.000 1.103 113 F CA 2.153 60.087 58.000 -0.111 0.000 1.248 113 F CB -0.656 38.258 39.000 -0.144 0.000 0.999 113 F HN 0.306 nan 8.300 nan 0.000 0.475 114 Q N -0.095 119.509 119.800 -0.327 0.000 2.084 114 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 114 Q C 2.305 178.046 176.000 -0.432 0.000 0.978 114 Q CA 1.631 57.090 55.803 -0.574 0.000 0.844 114 Q CB -0.456 28.229 28.738 -0.090 0.000 0.898 114 Q HN 0.467 nan 8.270 nan 0.000 0.426 115 E N 1.413 121.552 120.200 -0.100 0.000 2.058 115 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 115 E C 1.944 178.525 176.600 -0.032 0.000 0.997 115 E CA 1.390 57.805 56.400 0.026 0.000 0.801 115 E CB -0.052 29.681 29.700 0.055 0.000 0.746 115 E HN 0.236 nan 8.360 nan 0.000 0.450 116 R N 0.129 120.572 120.500 -0.095 0.000 2.083 116 R HA -0.123 4.216 4.340 -0.000 0.000 0.237 116 R C 2.493 178.707 176.300 -0.144 0.000 1.137 116 R CA 1.855 57.913 56.100 -0.069 0.000 0.951 116 R CB -0.350 29.933 30.300 -0.029 0.000 0.851 116 R HN 0.069 nan 8.270 nan 0.000 0.434 117 V N 0.629 120.300 119.914 -0.405 0.000 2.261 117 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 117 V C 2.145 178.070 176.094 -0.281 0.000 1.047 117 V CA 1.826 63.839 62.300 -0.479 0.000 1.015 117 V CB -0.628 30.651 31.823 -0.907 0.000 0.642 117 V HN 0.246 nan 8.190 nan 0.000 0.446 118 F N 0.265 120.158 119.950 -0.094 0.000 2.234 118 F HA -0.051 4.476 4.527 0.000 0.000 0.299 118 F C 2.499 178.309 175.800 0.017 0.000 1.087 118 F CA 1.306 59.299 58.000 -0.012 0.000 1.340 118 F CB -0.854 38.218 39.000 0.120 0.000 1.031 118 F HN 0.025 nan 8.300 nan 0.000 0.500 119 R N -0.212 120.393 120.500 0.174 0.000 2.081 119 R HA -0.223 4.117 4.340 -0.000 0.000 0.235 119 R C 2.344 178.676 176.300 0.055 0.000 1.131 119 R CA 1.633 57.801 56.100 0.115 0.000 0.960 119 R CB -0.821 29.536 30.300 0.096 0.000 0.856 119 R HN 0.293 nan 8.270 nan 0.000 0.436 120 F N 1.350 121.241 119.950 -0.099 0.000 2.134 120 F HA -0.134 4.394 4.527 0.000 0.000 0.299 120 F C 1.898 177.548 175.800 -0.250 0.000 1.097 120 F CA 1.399 59.283 58.000 -0.192 0.000 1.264 120 F CB -0.179 38.684 39.000 -0.227 0.000 1.001 120 F HN -0.025 nan 8.300 nan 0.000 0.479 121 L N -0.155 120.961 121.223 -0.179 0.000 2.093 121 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 121 L C 2.370 179.095 176.870 -0.242 0.000 1.085 121 L CA 1.053 55.653 54.840 -0.399 0.000 0.755 121 L CB -0.768 40.840 42.059 -0.751 0.000 0.904 121 L HN 0.074 nan 8.230 nan 0.000 0.435 122 E N 0.355 120.547 120.200 -0.013 0.000 2.204 122 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 122 E C 2.117 178.681 176.600 -0.058 0.000 0.989 122 E CA 1.144 57.599 56.400 0.091 0.000 0.824 122 E CB -0.219 29.561 29.700 0.133 0.000 0.756 122 E HN 0.487 nan 8.360 nan 0.000 0.477 123 G N 0.186 108.867 108.800 -0.199 0.000 2.813 123 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.209 123 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.209 123 G C 0.743 175.434 174.900 -0.349 0.000 1.150 123 G CA -0.256 44.692 45.100 -0.253 0.000 0.785 123 G HN 0.044 nan 8.290 nan 0.000 0.535 124 M N 0.714 120.058 119.600 -0.427 0.000 2.252 124 M HA 0.168 4.648 4.480 -0.000 0.000 0.348 124 M C 0.785 176.967 176.300 -0.198 0.000 1.334 124 M CA 0.494 55.541 55.300 -0.420 0.000 1.071 124 M CB 0.913 33.273 32.600 -0.400 0.000 1.763 124 M HN 0.029 nan 8.290 nan 0.000 0.452 125 K N 1.279 121.591 120.400 -0.145 0.000 2.358 125 K HA 0.497 4.817 4.320 -0.000 0.000 0.200 125 K C -0.010 176.585 176.600 -0.009 0.000 1.030 125 K CA -0.036 56.218 56.287 -0.055 0.000 1.097 125 K CB 0.692 33.172 32.500 -0.033 0.000 0.862 125 K HN 0.740 nan 8.250 nan 0.000 0.534 126 A N 1.399 124.219 122.820 -0.001 0.000 2.601 126 A HA 0.482 4.802 4.320 -0.000 0.000 0.291 126 A C -2.999 174.624 177.584 0.064 0.000 1.075 126 A CA -1.305 50.759 52.037 0.046 0.000 0.671 126 A CB 0.812 19.858 19.000 0.076 0.000 1.277 126 A HN -0.172 nan 8.150 nan 0.000 0.417 127 P HA 0.471 nan 4.420 nan 0.000 0.268 127 P C -0.226 177.173 177.300 0.165 0.000 1.208 127 P CA 0.693 63.867 63.100 0.124 0.000 0.777 127 P CB 0.912 32.695 31.700 0.138 0.000 0.875 128 A N 1.327 124.262 122.820 0.191 0.000 2.586 128 A HA 0.594 4.914 4.320 -0.000 0.000 0.290 128 A C -1.554 176.154 177.584 0.206 0.000 1.086 128 A CA -0.488 51.694 52.037 0.242 0.000 0.665 128 A CB 0.898 20.109 19.000 0.351 0.000 1.279 128 A HN 0.257 nan 8.150 nan 0.000 0.423 129 V N 1.009 120.999 119.914 0.127 0.000 2.417 129 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 129 V C -0.684 175.355 176.094 -0.092 0.000 1.024 129 V CA -0.236 62.006 62.300 -0.097 0.000 0.861 129 V CB 1.134 32.677 31.823 -0.467 0.000 0.985 129 V HN 0.624 nan 8.190 nan 0.000 0.436 130 L N 5.336 126.466 121.223 -0.156 0.000 2.316 130 L HA 0.545 4.885 4.340 -0.000 0.000 0.280 130 L C -0.936 175.793 176.870 -0.237 0.000 1.006 130 L CA -0.271 54.537 54.840 -0.052 0.000 0.836 130 L CB 1.191 43.262 42.059 0.020 0.000 1.221 130 L HN 0.444 nan 8.230 nan 0.000 0.418 131 F N 2.085 122.028 119.950 -0.011 0.000 2.421 131 F HA 0.435 4.962 4.527 -0.000 0.000 0.358 131 F C 0.865 176.635 175.800 -0.050 0.000 1.115 131 F CA 0.278 58.248 58.000 -0.050 0.000 1.160 131 F CB 1.390 40.351 39.000 -0.065 0.000 1.123 131 F HN 0.472 nan 8.300 nan 0.000 0.508 132 T N 2.138 116.707 114.554 0.024 0.000 2.565 132 T HA 0.435 4.785 4.350 -0.000 0.000 0.253 132 T C -0.999 173.582 174.700 -0.198 0.000 0.868 132 T CA -0.485 61.602 62.100 -0.021 0.000 1.213 132 T CB 0.715 69.618 68.868 0.058 0.000 1.518 132 T HN 0.514 nan 8.240 nan 0.000 0.474 133 H N -1.240 117.914 119.070 0.139 0.000 2.834 133 H HA 0.400 4.955 4.556 -0.000 0.000 0.369 133 H C 1.297 176.649 175.328 0.040 0.000 1.174 133 H CA -0.266 55.846 56.048 0.107 0.000 1.165 133 H CB 1.517 31.428 29.762 0.248 0.000 1.820 133 H HN 0.824 nan 8.280 nan 0.000 0.558 134 G N 0.393 109.258 108.800 0.108 0.000 2.476 134 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 134 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 134 G C 1.617 176.612 174.900 0.158 0.000 1.164 134 G CA 0.995 46.143 45.100 0.079 0.000 0.768 134 G HN 0.676 nan 8.290 nan 0.000 0.560 135 G N 0.125 109.064 108.800 0.232 0.000 2.422 135 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 135 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 135 G C 1.775 176.972 174.900 0.496 0.000 1.146 135 G CA 1.259 46.550 45.100 0.318 0.000 0.769 135 G HN 0.362 nan 8.290 nan 0.000 0.547 136 V N 0.461 120.642 119.914 0.444 0.000 2.358 136 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 136 V C 3.010 179.161 176.094 0.096 0.000 1.047 136 V CA 1.391 63.835 62.300 0.240 0.000 1.035 136 V CB -0.337 31.586 31.823 0.167 0.000 0.658 136 V HN 0.246 nan 8.190 nan 0.000 0.452 137 V N 0.157 120.124 119.914 0.088 0.000 2.343 137 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 137 V C 2.560 178.672 176.094 0.031 0.000 1.051 137 V CA 2.416 64.733 62.300 0.029 0.000 1.036 137 V CB -0.813 31.013 31.823 0.005 0.000 0.654 137 V HN 0.501 nan 8.190 nan 0.000 0.451 138 R N 0.323 120.856 120.500 0.054 0.000 2.073 138 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 138 R C 2.333 178.584 176.300 -0.082 0.000 1.134 138 R CA 1.693 57.777 56.100 -0.027 0.000 0.952 138 R CB -0.493 29.801 30.300 -0.010 0.000 0.850 138 R HN 0.470 nan 8.270 nan 0.000 0.433 139 A N 0.234 123.104 122.820 0.083 0.000 1.908 139 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 139 A C 2.259 179.992 177.584 0.249 0.000 1.181 139 A CA 1.732 53.865 52.037 0.159 0.000 0.627 139 A CB -0.545 18.536 19.000 0.135 0.000 0.818 139 A HN 0.251 nan 8.150 nan 0.000 0.445 140 V N -0.076 119.947 119.914 0.182 0.000 2.307 140 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 140 V C 2.559 178.796 176.094 0.239 0.000 1.045 140 V CA 1.821 64.291 62.300 0.282 0.000 1.024 140 V CB -0.704 31.164 31.823 0.076 0.000 0.651 140 V HN 0.569 nan 8.190 nan 0.000 0.449 141 L N -0.566 120.713 121.223 0.093 0.000 2.046 141 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 141 L C 2.805 179.685 176.870 0.018 0.000 1.077 141 L CA 1.725 56.588 54.840 0.038 0.000 0.747 141 L CB -0.579 41.469 42.059 -0.017 0.000 0.896 141 L HN 0.242 nan 8.230 nan 0.000 0.432 142 R N -0.226 120.259 120.500 -0.024 0.000 2.096 142 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 142 R C 2.362 178.677 176.300 0.025 0.000 1.127 142 R CA 1.266 57.334 56.100 -0.054 0.000 0.968 142 R CB -0.451 29.725 30.300 -0.207 0.000 0.861 142 R HN 0.350 nan 8.270 nan 0.000 0.440 143 A N 0.858 123.750 122.820 0.120 0.000 2.070 143 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 143 A C 1.812 179.375 177.584 -0.035 0.000 1.159 143 A CA 1.036 53.114 52.037 0.067 0.000 0.656 143 A CB -0.218 18.874 19.000 0.154 0.000 0.800 143 A HN 0.199 nan 8.150 nan 0.000 0.453 144 L N -1.302 119.928 121.223 0.012 0.000 2.653 144 L HA 0.274 4.614 4.340 -0.000 0.000 0.231 144 L C 1.426 178.269 176.870 -0.046 0.000 1.153 144 L CA 0.382 55.196 54.840 -0.044 0.000 0.933 144 L CB -0.138 41.924 42.059 0.004 0.000 1.175 144 L HN 0.519 nan 8.230 nan 0.000 0.473 145 G N 0.364 109.142 108.800 -0.036 0.000 2.147 145 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 145 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 145 G C 0.013 174.893 174.900 -0.033 0.000 1.005 145 G CA 0.021 45.099 45.100 -0.036 0.000 0.713 145 G HN 0.476 nan 8.290 nan 0.000 0.515 146 E N -0.310 119.871 120.200 -0.032 0.000 2.320 146 E HA 0.411 4.761 4.350 -0.000 0.000 0.264 146 E C -0.974 175.599 176.600 -0.046 0.000 0.923 146 E CA -1.086 55.293 56.400 -0.035 0.000 0.796 146 E CB 1.310 30.990 29.700 -0.032 0.000 1.262 146 E HN 0.109 nan 8.360 nan 0.000 0.428 147 D N 0.336 120.709 120.400 -0.045 0.000 2.412 147 D HA 0.059 4.699 4.640 -0.000 0.000 0.257 147 D C 0.346 176.609 176.300 -0.062 0.000 1.217 147 D CA 0.265 54.232 54.000 -0.055 0.000 0.897 147 D CB 0.534 41.309 40.800 -0.043 0.000 1.132 147 D HN 0.575 nan 8.370 nan 0.000 0.493 148 G N 3.822 112.568 108.800 -0.089 0.000 3.639 148 G HA2 0.241 4.201 3.960 -0.000 0.000 0.279 148 G HA3 0.241 4.201 3.960 -0.000 0.000 0.279 148 G C -0.207 174.656 174.900 -0.061 0.000 1.312 148 G CA -0.371 44.681 45.100 -0.080 0.000 1.355 148 G HN 0.454 nan 8.290 nan 0.000 0.595 149 L N 1.898 123.089 121.223 -0.054 0.000 2.276 149 L HA 0.676 5.016 4.340 -0.000 0.000 0.286 149 L C -0.196 176.650 176.870 -0.039 0.000 1.024 149 L CA -1.189 53.622 54.840 -0.048 0.000 0.826 149 L CB 1.575 43.602 42.059 -0.053 0.000 1.211 149 L HN 0.031 nan 8.230 nan 0.000 0.422 150 V N 3.606 123.499 119.914 -0.035 0.000 2.789 150 V HA 0.787 4.907 4.120 -0.000 0.000 0.311 150 V C -2.624 173.451 176.094 -0.031 0.000 1.073 150 V CA -2.064 60.218 62.300 -0.031 0.000 0.921 150 V CB 1.440 33.245 31.823 -0.030 0.000 1.009 150 V HN 0.649 nan 8.190 nan 0.000 0.426 151 P HA 0.350 nan 4.420 nan 0.000 0.270 151 P C -2.771 174.515 177.300 -0.023 0.000 1.223 151 P CA -1.101 61.988 63.100 -0.018 0.000 0.785 151 P CB -0.281 31.415 31.700 -0.006 0.000 0.923 152 P HA 0.068 nan 4.420 nan 0.000 0.268 152 P C 0.871 178.173 177.300 0.004 0.000 1.205 152 P CA 1.095 64.177 63.100 -0.029 0.000 0.771 152 P CB 0.119 31.826 31.700 0.013 0.000 0.858 153 G N 1.226 110.032 108.800 0.009 0.000 2.148 153 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 153 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 153 G C 0.292 175.219 174.900 0.046 0.000 0.981 153 G CA 0.405 45.535 45.100 0.049 0.000 0.670 153 G HN 0.818 nan 8.290 nan 0.000 0.528 154 S N -0.949 114.764 115.700 0.022 0.000 2.739 154 S HA 0.991 5.461 4.470 -0.000 0.000 0.306 154 S C -0.004 174.612 174.600 0.027 0.000 1.115 154 S CA 0.391 58.610 58.200 0.031 0.000 0.985 154 S CB 2.678 65.888 63.200 0.017 0.000 1.133 154 S HN 1.999 nan 8.310 nan 0.000 0.541 155 A N -0.378 122.472 122.820 0.051 0.000 2.566 155 A HA 0.856 5.176 4.320 -0.000 0.000 0.292 155 A C -1.259 176.335 177.584 0.018 0.000 1.112 155 A CA -0.752 51.318 52.037 0.056 0.000 0.707 155 A CB 1.584 20.681 19.000 0.162 0.000 1.302 155 A HN 1.701 nan 8.150 nan 0.000 0.409 156 V N 0.301 120.183 119.914 -0.054 0.000 2.623 156 V HA 0.750 4.870 4.120 -0.000 0.000 0.304 156 V C -0.241 175.640 176.094 -0.354 0.000 1.054 156 V CA 0.129 62.329 62.300 -0.167 0.000 0.882 156 V CB 1.452 33.208 31.823 -0.112 0.000 1.002 156 V HN 1.954 nan 8.190 nan 0.000 0.424 157 A N 6.204 128.623 122.820 -0.668 0.000 2.301 157 A HA 0.891 5.211 4.320 -0.000 0.000 0.312 157 A C -0.419 176.864 177.584 -0.501 0.000 1.182 157 A CA -0.006 51.414 52.037 -1.028 0.000 0.826 157 A CB 1.367 19.210 19.000 -1.928 0.000 1.134 157 A HN 1.972 nan 8.150 nan 0.000 0.501 158 V N -0.315 119.400 119.914 -0.331 0.000 2.962 158 V HA 0.671 4.791 4.120 -0.000 0.000 0.313 158 V C -0.887 175.180 176.094 -0.046 0.000 1.099 158 V CA -0.857 61.368 62.300 -0.124 0.000 0.971 158 V CB 2.101 33.930 31.823 0.011 0.000 1.028 158 V HN 0.748 nan 8.190 nan 0.000 0.430 159 D N 3.903 124.295 120.400 -0.013 0.000 2.524 159 D HA 0.140 4.780 4.640 -0.000 0.000 0.222 159 D C -0.209 176.132 176.300 0.068 0.000 1.142 159 D CA -0.433 53.579 54.000 0.021 0.000 0.973 159 D CB 0.239 41.026 40.800 -0.022 0.000 1.025 159 D HN 0.748 nan 8.370 nan 0.000 0.519 160 W N 5.363 126.620 121.300 -0.072 0.000 2.210 160 W HA 0.189 4.849 4.660 -0.000 0.000 0.330 160 W C -2.108 174.372 176.519 -0.066 0.000 1.334 160 W CA -1.519 55.787 57.345 -0.066 0.000 1.227 160 W CB 1.317 30.745 29.460 -0.053 0.000 1.178 160 W HN 0.349 nan 8.180 nan 0.000 0.560 161 P HA 0.265 nan 4.420 nan 0.000 0.253 161 P C 0.160 177.026 177.300 -0.723 0.000 1.863 161 P CA -0.020 62.180 63.100 -1.500 0.000 1.145 161 P CB 0.402 30.887 31.700 -2.026 0.000 1.666 162 R N 0.795 121.075 120.500 -0.367 0.000 2.102 162 R HA 0.221 4.561 4.340 -0.000 0.000 0.208 162 R C 1.003 177.208 176.300 -0.158 0.000 1.131 162 R CA 0.716 56.674 56.100 -0.237 0.000 1.054 162 R CB 0.290 30.492 30.300 -0.164 0.000 0.954 162 R HN 0.270 nan 8.270 nan 0.000 0.465 163 R N -1.065 119.374 120.500 -0.102 0.000 2.728 163 R HA 0.352 4.692 4.340 -0.000 0.000 0.274 163 R C -1.346 174.925 176.300 -0.049 0.000 1.030 163 R CA -0.882 55.176 56.100 -0.070 0.000 0.876 163 R CB 1.093 31.351 30.300 -0.069 0.000 1.259 163 R HN -0.207 nan 8.270 nan 0.000 0.468 164 V N 2.434 122.315 119.914 -0.054 0.000 2.530 164 V HA 0.144 4.264 4.120 -0.000 0.000 0.282 164 V C 1.241 177.277 176.094 -0.097 0.000 1.048 164 V CA -0.288 61.967 62.300 -0.076 0.000 0.997 164 V CB 1.183 32.965 31.823 -0.069 0.000 0.987 164 V HN 0.635 nan 8.190 nan 0.000 0.477 165 L N 4.855 125.990 121.223 -0.146 0.000 2.168 165 L HA 0.317 4.657 4.340 -0.000 0.000 0.203 165 L C 0.416 177.202 176.870 -0.140 0.000 1.078 165 L CA 0.905 55.660 54.840 -0.143 0.000 0.780 165 L CB 0.446 42.392 42.059 -0.187 0.000 0.939 165 L HN 0.501 nan 8.230 nan 0.000 0.451 166 V N -0.655 119.140 119.914 -0.199 0.000 3.174 166 V HA 0.336 4.456 4.120 -0.000 0.000 0.280 166 V C -1.558 174.437 176.094 -0.165 0.000 1.554 166 V CA -0.777 61.437 62.300 -0.145 0.000 1.016 166 V CB 2.421 34.183 31.823 -0.102 0.000 1.197 166 V HN 0.112 nan 8.190 nan 0.000 0.453 167 R N 3.349 123.799 120.500 -0.082 0.000 2.514 167 R HA 0.676 5.016 4.340 -0.000 0.000 0.301 167 R C -1.339 174.962 176.300 0.003 0.000 0.962 167 R CA -0.798 55.269 56.100 -0.056 0.000 0.882 167 R CB 2.036 32.313 30.300 -0.039 0.000 1.143 167 R HN 0.490 nan 8.270 nan 0.000 0.452 168 L N 2.504 123.751 121.223 0.040 0.000 2.387 168 L HA 0.458 4.798 4.340 -0.000 0.000 0.259 168 L C -0.957 175.951 176.870 0.063 0.000 1.050 168 L CA -0.155 54.739 54.840 0.091 0.000 0.922 168 L CB 1.142 43.319 42.059 0.196 0.000 1.280 168 L HN 0.742 nan 8.230 nan 0.000 0.449 169 A N 5.290 128.134 122.820 0.040 0.000 2.276 169 A HA 0.784 5.104 4.320 -0.000 0.000 0.316 169 A C -0.681 176.922 177.584 0.033 0.000 1.229 169 A CA -0.464 51.590 52.037 0.028 0.000 0.851 169 A CB 0.510 19.518 19.000 0.013 0.000 1.165 169 A HN 0.678 nan 8.150 nan 0.000 0.513 170 L N 0.000 121.243 121.223 0.034 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.860 54.840 0.034 0.000 0.813 170 L CB 0.000 42.084 42.059 0.042 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502