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 3izs_1_V DATA FIRST_RESID 1 DATA SEQUENCE MARYGATSTN PAKSASARGS YLRVSFKNTR ETAQAINGWE LTKAQKYLEQ DATA SEQUENCE VLDHQRAIPF RRFNSSIGRT AQGKEFGVTK ARWPAKSVKF VQGLLQNAAA DATA SEQUENCE NAEAKGLDAT KLYVSHIQVN QAPKQRRRTY RAHGRINKYE SSPSHIELVV DATA SEQUENCE TEKEEAVAKA AEKKVVRLTS 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 0.000 175.939 176.300 -0.602 0.000 1.140 1 M CA 0.000 54.608 55.300 -1.154 0.000 0.988 1 M CB 0.000 32.233 32.600 -0.612 0.000 1.302 2 A N 1.383 123.893 122.820 -0.517 0.000 2.799 2 A HA 0.827 5.148 4.320 0.000 0.000 0.308 2 A C -1.377 176.209 177.584 0.004 0.000 1.108 2 A CA -0.799 51.194 52.037 -0.072 0.000 0.600 2 A CB 0.880 19.969 19.000 0.148 0.000 1.452 2 A HN 0.656 nan 8.150 nan 0.000 0.617 3 R N -0.034 120.520 120.500 0.091 0.000 2.484 3 R HA 0.457 4.798 4.340 0.000 0.000 0.293 3 R C -1.211 175.236 176.300 0.245 0.000 1.023 3 R CA 0.477 56.654 56.100 0.128 0.000 1.037 3 R CB -0.766 29.594 30.300 0.101 0.000 0.951 3 R HN 0.634 nan 8.270 nan 0.000 0.418 4 Y N -0.481 119.829 120.300 0.017 0.000 2.698 4 Y HA 0.562 5.112 4.550 0.001 0.000 0.332 4 Y C 0.858 176.769 175.900 0.019 0.000 1.119 4 Y CA -0.691 57.419 58.100 0.015 0.000 1.109 4 Y CB 1.764 40.221 38.460 -0.005 0.000 1.308 4 Y HN 0.628 nan 8.280 nan 0.000 0.499 5 G N 0.160 108.787 108.800 -0.289 0.000 3.022 5 G HA2 0.478 4.438 3.960 0.000 0.000 0.157 5 G HA3 0.478 4.438 3.960 0.000 0.000 0.157 5 G C -1.133 173.676 174.900 -0.150 0.000 1.468 5 G CA -0.239 44.701 45.100 -0.266 0.000 1.058 5 G HN 0.777 nan 8.290 nan 0.000 0.581 6 A N -0.236 122.483 122.820 -0.167 0.000 2.506 6 A HA 0.524 4.845 4.320 0.000 0.000 0.320 6 A C 1.125 178.553 177.584 -0.260 0.000 1.424 6 A CA 0.565 52.539 52.037 -0.106 0.000 1.044 6 A CB 0.209 19.190 19.000 -0.033 0.000 1.140 6 A HN 0.609 nan 8.150 nan 0.000 0.538 7 T N 1.527 116.099 114.554 0.030 0.000 2.668 7 T HA -0.095 4.255 4.350 0.000 0.000 0.258 7 T C 1.073 175.712 174.700 -0.103 0.000 1.051 7 T CA 1.877 63.992 62.100 0.024 0.000 1.155 7 T CB -0.374 68.543 68.868 0.083 0.000 0.864 7 T HN 1.586 nan 8.240 nan 0.000 0.413 8 S N 0.934 116.606 115.700 -0.046 0.000 3.242 8 S HA -0.106 4.365 4.470 0.000 0.000 0.357 8 S C -0.073 174.510 174.600 -0.027 0.000 0.897 8 S CA 1.048 59.230 58.200 -0.030 0.000 1.349 8 S CB -1.633 61.554 63.200 -0.022 0.000 0.981 8 S HN 1.003 nan 8.310 nan 0.000 0.558 9 T N 2.612 117.151 114.554 -0.026 0.000 2.671 9 T HA 0.386 4.736 4.350 0.000 0.000 0.287 9 T C -2.049 172.633 174.700 -0.029 0.000 1.630 9 T CA -0.099 61.986 62.100 -0.025 0.000 1.001 9 T CB 0.759 69.615 68.868 -0.021 0.000 1.970 9 T HN 0.557 nan 8.240 nan 0.000 0.437 10 N N 0.448 119.130 118.700 -0.031 0.000 2.249 10 N HA 0.431 5.172 4.740 0.000 0.000 0.296 10 N C -2.260 173.228 175.510 -0.036 0.000 1.051 10 N CA -1.742 51.290 53.050 -0.031 0.000 0.815 10 N CB 2.508 40.980 38.487 -0.026 0.000 1.487 10 N HN 0.217 nan 8.380 nan 0.000 0.475 11 P HA 0.010 nan 4.420 nan 0.000 0.217 11 P C 0.850 178.131 177.300 -0.032 0.000 1.151 11 P CA 1.037 64.112 63.100 -0.041 0.000 0.828 11 P CB 0.318 31.993 31.700 -0.042 0.000 0.788 12 A N 0.275 123.080 122.820 -0.025 0.000 1.898 12 A HA -0.182 4.138 4.320 0.000 0.000 0.216 12 A C 2.015 179.587 177.584 -0.019 0.000 1.181 12 A CA 1.516 53.541 52.037 -0.020 0.000 0.620 12 A CB -0.826 18.164 19.000 -0.017 0.000 0.819 12 A HN 0.154 nan 8.150 nan 0.000 0.442 13 K N -0.215 120.172 120.400 -0.022 0.000 2.167 13 K HA 0.087 4.407 4.320 0.000 0.000 0.203 13 K C 0.205 176.792 176.600 -0.021 0.000 1.052 13 K CA 0.799 57.072 56.287 -0.022 0.000 0.956 13 K CB -0.021 32.463 32.500 -0.026 0.000 0.735 13 K HN 0.357 nan 8.250 nan 0.000 0.451 14 S N -0.311 115.375 115.700 -0.022 0.000 2.638 14 S HA 0.649 5.120 4.470 0.000 0.000 0.302 14 S C -0.876 173.714 174.600 -0.017 0.000 1.096 14 S CA -0.980 57.210 58.200 -0.017 0.000 0.953 14 S CB 2.091 65.278 63.200 -0.021 0.000 1.107 14 S HN 0.289 nan 8.310 nan 0.000 0.503 15 A N 1.302 124.119 122.820 -0.005 0.000 2.354 15 A HA 0.883 5.203 4.320 0.000 0.000 0.321 15 A C -0.461 177.121 177.584 -0.003 0.000 1.125 15 A CA -0.723 51.312 52.037 -0.004 0.000 0.799 15 A CB 1.175 20.182 19.000 0.011 0.000 1.293 15 A HN 0.882 nan 8.150 nan 0.000 0.452 16 S N -0.421 115.270 115.700 -0.015 0.000 2.570 16 S HA 0.936 5.407 4.470 0.000 0.000 0.286 16 S C -0.446 174.159 174.600 0.010 0.000 1.099 16 S CA -0.126 58.059 58.200 -0.024 0.000 0.913 16 S CB 1.796 64.934 63.200 -0.103 0.000 1.085 16 S HN 2.238 nan 8.310 nan 0.000 0.480 17 A N 1.152 124.002 122.820 0.050 0.000 2.612 17 A HA 0.924 5.245 4.320 0.000 0.000 0.293 17 A C -1.077 176.575 177.584 0.114 0.000 1.075 17 A CA -0.808 51.267 52.037 0.064 0.000 0.680 17 A CB 1.805 20.845 19.000 0.066 0.000 1.279 17 A HN 0.908 nan 8.150 nan 0.000 0.411 18 R N 0.696 121.256 120.500 0.100 0.000 2.710 18 R HA 0.673 5.013 4.340 0.000 0.000 0.270 18 R C -0.943 175.397 176.300 0.067 0.000 1.021 18 R CA 0.248 56.409 56.100 0.102 0.000 0.889 18 R CB 1.608 31.990 30.300 0.137 0.000 1.243 18 R HN 1.531 nan 8.270 nan 0.000 0.464 19 G N 0.586 109.404 108.800 0.030 0.000 2.452 19 G HA2 0.542 4.502 3.960 0.000 0.000 0.324 19 G HA3 0.542 4.502 3.960 0.000 0.000 0.324 19 G C -1.310 173.408 174.900 -0.305 0.000 1.214 19 G CA -0.358 44.770 45.100 0.046 0.000 0.947 19 G HN 0.399 nan 8.290 nan 0.000 0.478 20 S N 0.118 115.639 115.700 -0.299 0.000 2.561 20 S HA 0.428 4.898 4.470 0.000 0.000 0.303 20 S C -0.737 173.759 174.600 -0.173 0.000 1.110 20 S CA -0.436 57.421 58.200 -0.571 0.000 1.034 20 S CB 0.720 63.736 63.200 -0.308 0.000 1.010 20 S HN 0.664 nan 8.310 nan 0.000 0.482 21 Y N 0.585 120.924 120.300 0.065 0.000 3.305 21 Y HA -0.250 4.301 4.550 0.000 0.000 0.212 21 Y C 0.281 176.159 175.900 -0.037 0.000 1.248 21 Y CA -0.097 58.050 58.100 0.079 0.000 1.359 21 Y CB -1.929 36.584 38.460 0.089 0.000 1.407 21 Y HN 0.632 nan 8.280 nan 0.000 0.572 22 L N -1.320 119.852 121.223 -0.084 0.000 2.371 22 L HA 0.576 4.917 4.340 0.000 0.000 0.272 22 L C 0.540 177.363 176.870 -0.078 0.000 1.124 22 L CA -0.793 53.944 54.840 -0.172 0.000 0.816 22 L CB 0.905 42.548 42.059 -0.694 0.000 1.129 22 L HN 0.076 nan 8.230 nan 0.000 0.448 23 R N 3.375 123.867 120.500 -0.012 0.000 2.235 23 R HA 0.601 4.941 4.340 0.000 0.000 0.338 23 R C -0.901 175.412 176.300 0.022 0.000 1.087 23 R CA -0.382 55.727 56.100 0.016 0.000 0.948 23 R CB 1.007 31.329 30.300 0.036 0.000 1.099 23 R HN 0.737 nan 8.270 nan 0.000 0.483 24 V N -1.516 118.408 119.914 0.018 0.000 3.242 24 V HA 0.400 4.520 4.120 0.000 0.000 0.298 24 V C -0.170 175.954 176.094 0.050 0.000 1.352 24 V CA -1.177 61.146 62.300 0.038 0.000 1.052 24 V CB 2.146 33.992 31.823 0.039 0.000 1.101 24 V HN 0.476 nan 8.190 nan 0.000 0.446 25 S N 1.546 117.279 115.700 0.054 0.000 2.516 25 S HA 0.284 4.754 4.470 0.000 0.000 0.282 25 S C 0.316 174.955 174.600 0.065 0.000 1.286 25 S CA 0.037 58.269 58.200 0.054 0.000 1.066 25 S CB 0.275 63.497 63.200 0.036 0.000 0.884 25 S HN 0.994 nan 8.310 nan 0.000 0.491 26 F N 4.451 124.351 119.950 -0.082 0.000 2.206 26 F HA 0.041 4.568 4.527 0.000 0.000 0.298 26 F C 1.627 177.345 175.800 -0.136 0.000 1.090 26 F CA 1.398 59.336 58.000 -0.103 0.000 1.323 26 F CB -0.321 38.606 39.000 -0.121 0.000 1.028 26 F HN 0.398 nan 8.300 nan 0.000 0.492 27 K N 0.910 120.975 120.400 -0.559 0.000 2.026 27 K HA -0.135 4.186 4.320 0.000 0.000 0.208 27 K C 1.750 178.204 176.600 -0.244 0.000 1.048 27 K CA 1.684 57.552 56.287 -0.698 0.000 0.929 27 K CB -0.659 31.345 32.500 -0.827 0.000 0.713 27 K HN 0.194 nan 8.250 nan 0.000 0.439 28 N N -0.292 118.370 118.700 -0.063 0.000 2.120 28 N HA -0.136 4.605 4.740 0.000 0.000 0.188 28 N C 1.744 177.200 175.510 -0.091 0.000 1.024 28 N CA 1.511 54.587 53.050 0.043 0.000 0.852 28 N CB -0.720 37.860 38.487 0.155 0.000 1.003 28 N HN 0.186 nan 8.380 nan 0.000 0.424 29 T N 0.757 115.269 114.554 -0.069 0.000 2.867 29 T HA -0.023 4.328 4.350 0.000 0.000 0.268 29 T C 1.864 176.499 174.700 -0.109 0.000 1.057 29 T CA 0.837 62.905 62.100 -0.054 0.000 1.136 29 T CB 0.062 68.934 68.868 0.007 0.000 0.874 29 T HN 0.074 nan 8.240 nan 0.000 0.466 30 R N 0.671 121.066 120.500 -0.175 0.000 2.096 30 R HA -0.031 4.309 4.340 0.000 0.000 0.235 30 R C 2.360 178.557 176.300 -0.173 0.000 1.127 30 R CA 1.117 57.120 56.100 -0.161 0.000 0.968 30 R CB -0.330 29.858 30.300 -0.186 0.000 0.861 30 R HN 0.492 nan 8.270 nan 0.000 0.440 31 E N -0.185 119.841 120.200 -0.289 0.000 2.058 31 E HA -0.121 4.229 4.350 0.000 0.000 0.194 31 E C 1.987 178.394 176.600 -0.322 0.000 0.997 31 E CA 1.575 57.700 56.400 -0.459 0.000 0.801 31 E CB -0.508 28.514 29.700 -1.131 0.000 0.746 31 E HN 0.279 nan 8.360 nan 0.000 0.450 32 T N 1.440 115.843 114.554 -0.251 0.000 2.746 32 T HA -0.109 4.241 4.350 0.000 0.000 0.267 32 T C 1.956 176.581 174.700 -0.125 0.000 1.039 32 T CA 1.614 63.624 62.100 -0.149 0.000 1.142 32 T CB -0.277 68.546 68.868 -0.075 0.000 0.866 32 T HN 0.295 nan 8.240 nan 0.000 0.444 33 A N 1.146 123.904 122.820 -0.103 0.000 1.902 33 A HA -0.179 4.141 4.320 0.000 0.000 0.217 33 A C 2.289 179.814 177.584 -0.098 0.000 1.181 33 A CA 1.846 53.833 52.037 -0.082 0.000 0.623 33 A CB -0.768 18.192 19.000 -0.067 0.000 0.818 33 A HN 0.546 nan 8.150 nan 0.000 0.443 34 Q N -0.663 119.067 119.800 -0.116 0.000 2.061 34 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 34 Q C 2.276 178.218 176.000 -0.097 0.000 0.984 34 Q CA 1.729 57.467 55.803 -0.109 0.000 0.846 34 Q CB -0.324 28.338 28.738 -0.126 0.000 0.902 34 Q HN 0.633 nan 8.270 nan 0.000 0.421 35 A N 1.077 123.831 122.820 -0.111 0.000 1.873 35 A HA -0.077 4.243 4.320 0.000 0.000 0.215 35 A C 1.420 178.936 177.584 -0.112 0.000 1.186 35 A CA 1.244 53.224 52.037 -0.095 0.000 0.616 35 A CB -0.479 18.455 19.000 -0.110 0.000 0.823 35 A HN 0.560 nan 8.150 nan 0.000 0.442 36 I N -0.648 119.827 120.570 -0.159 0.000 2.417 36 I HA 0.394 4.564 4.170 0.000 0.000 0.283 36 I C -0.737 175.355 176.117 -0.041 0.000 1.121 36 I CA -1.030 60.219 61.300 -0.085 0.000 1.211 36 I CB 0.062 37.935 38.000 -0.210 0.000 1.492 36 I HN 0.267 nan 8.210 nan 0.000 0.522 37 N N 3.086 121.741 118.700 -0.076 0.000 2.813 37 N HA 0.427 5.167 4.740 0.000 0.000 0.320 37 N C 0.578 175.974 175.510 -0.190 0.000 1.315 37 N CA -0.632 52.369 53.050 -0.082 0.000 0.871 37 N CB -0.294 38.138 38.487 -0.092 0.000 1.241 37 N HN 0.406 nan 8.380 nan 0.000 0.602 38 G N -0.766 107.920 108.800 -0.189 0.000 2.844 38 G HA2 -0.040 3.920 3.960 0.000 0.000 0.338 38 G HA3 -0.040 3.920 3.960 0.000 0.000 0.338 38 G C -1.041 173.452 174.900 -0.678 0.000 0.196 38 G CA 0.388 45.286 45.100 -0.336 0.000 1.215 38 G HN 0.482 nan 8.290 nan 0.000 0.383 39 W N 0.112 121.314 121.300 -0.163 0.000 3.057 39 W HA 0.326 4.986 4.660 0.000 0.000 0.328 39 W C 0.280 176.822 176.519 0.037 0.000 1.232 39 W CA -1.241 56.032 57.345 -0.120 0.000 1.187 39 W CB 1.027 30.458 29.460 -0.048 0.000 1.417 39 W HN 0.435 nan 8.180 nan 0.000 0.569 40 E N 0.577 121.011 120.200 0.390 0.000 2.405 40 E HA 0.190 4.540 4.350 0.000 0.000 0.253 40 E C 0.782 177.492 176.600 0.184 0.000 1.257 40 E CA -0.298 56.254 56.400 0.252 0.000 0.960 40 E CB 0.628 30.438 29.700 0.182 0.000 1.077 40 E HN 0.371 nan 8.360 nan 0.000 0.512 41 L N -0.036 121.264 121.223 0.128 0.000 2.023 41 L HA -0.148 4.192 4.340 0.000 0.000 0.205 41 L C 2.627 179.528 176.870 0.052 0.000 1.073 41 L CA 1.212 56.103 54.840 0.085 0.000 0.745 41 L CB -0.511 41.591 42.059 0.072 0.000 0.900 41 L HN 0.640 nan 8.230 nan 0.000 0.435 42 T N -0.727 113.852 114.554 0.040 0.000 2.777 42 T HA -0.184 4.166 4.350 0.000 0.000 0.266 42 T C 2.090 176.780 174.700 -0.016 0.000 1.040 42 T CA 1.260 63.367 62.100 0.011 0.000 1.141 42 T CB 0.008 68.880 68.868 0.006 0.000 0.868 42 T HN 0.024 nan 8.240 nan 0.000 0.444 43 K N 0.883 121.261 120.400 -0.037 0.000 2.026 43 K HA 0.073 4.393 4.320 0.000 0.000 0.208 43 K C 2.467 179.010 176.600 -0.095 0.000 1.048 43 K CA 1.468 57.671 56.287 -0.140 0.000 0.929 43 K CB -0.931 31.414 32.500 -0.258 0.000 0.713 43 K HN 0.418 nan 8.250 nan 0.000 0.439 44 A N 1.164 123.974 122.820 -0.017 0.000 1.908 44 A HA -0.236 4.084 4.320 0.000 0.000 0.218 44 A C 2.213 179.821 177.584 0.041 0.000 1.181 44 A CA 1.993 54.045 52.037 0.026 0.000 0.627 44 A CB -0.577 18.458 19.000 0.058 0.000 0.818 44 A HN 0.558 nan 8.150 nan 0.000 0.445 45 Q N -0.533 119.283 119.800 0.026 0.000 2.050 45 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 45 Q C 1.830 177.847 176.000 0.028 0.000 0.980 45 Q CA 1.712 57.529 55.803 0.023 0.000 0.840 45 Q CB -0.089 28.655 28.738 0.011 0.000 0.898 45 Q HN 0.453 nan 8.270 nan 0.000 0.424 46 K N -0.189 120.215 120.400 0.007 0.000 2.097 46 K HA -0.171 4.149 4.320 0.000 0.000 0.206 46 K C 1.985 178.600 176.600 0.026 0.000 1.049 46 K CA 1.029 57.310 56.287 -0.010 0.000 0.933 46 K CB -0.567 31.895 32.500 -0.063 0.000 0.717 46 K HN 0.340 nan 8.250 nan 0.000 0.442 47 Y N 1.906 122.137 120.300 -0.115 0.000 2.145 47 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 47 Y C 2.149 178.027 175.900 -0.037 0.000 1.145 47 Y CA 1.217 59.253 58.100 -0.108 0.000 1.148 47 Y CB -0.492 37.885 38.460 -0.137 0.000 0.981 47 Y HN -0.089 nan 8.280 nan 0.000 0.507 48 L N -0.400 120.939 121.223 0.193 0.000 2.056 48 L HA -0.214 4.127 4.340 0.000 0.000 0.207 48 L C 2.348 179.283 176.870 0.108 0.000 1.078 48 L CA 1.655 56.573 54.840 0.130 0.000 0.749 48 L CB -0.544 41.555 42.059 0.067 0.000 0.901 48 L HN 0.232 nan 8.230 nan 0.000 0.433 49 E N -0.276 119.966 120.200 0.070 0.000 2.110 49 E HA -0.271 4.079 4.350 0.000 0.000 0.193 49 E C 2.235 178.857 176.600 0.037 0.000 0.988 49 E CA 1.088 57.514 56.400 0.043 0.000 0.804 49 E CB -0.051 29.659 29.700 0.017 0.000 0.745 49 E HN 0.531 nan 8.360 nan 0.000 0.458 50 Q N 0.176 119.994 119.800 0.030 0.000 2.084 50 Q HA -0.156 4.185 4.340 0.000 0.000 0.202 50 Q C 2.354 178.379 176.000 0.041 0.000 0.978 50 Q CA 1.412 57.215 55.803 -0.000 0.000 0.844 50 Q CB 0.028 28.732 28.738 -0.057 0.000 0.898 50 Q HN 0.159 nan 8.270 nan 0.000 0.426 51 V N 1.067 121.061 119.914 0.134 0.000 2.287 51 V HA -0.286 3.834 4.120 0.000 0.000 0.248 51 V C 2.158 178.373 176.094 0.201 0.000 1.053 51 V CA 1.676 64.102 62.300 0.210 0.000 1.027 51 V CB -0.585 31.402 31.823 0.274 0.000 0.646 51 V HN 0.393 nan 8.190 nan 0.000 0.447 52 L N -0.013 121.300 121.223 0.150 0.000 2.056 52 L HA -0.187 4.153 4.340 0.000 0.000 0.207 52 L C 2.238 179.181 176.870 0.122 0.000 1.078 52 L CA 1.928 56.855 54.840 0.145 0.000 0.749 52 L CB -0.338 41.782 42.059 0.100 0.000 0.901 52 L HN 0.353 nan 8.230 nan 0.000 0.433 53 D N -0.990 119.448 120.400 0.064 0.000 2.310 53 D HA -0.242 4.398 4.640 0.000 0.000 0.212 53 D C 1.130 177.429 176.300 -0.002 0.000 0.965 53 D CA 0.979 54.992 54.000 0.022 0.000 0.879 53 D CB 0.027 40.816 40.800 -0.019 0.000 0.921 53 D HN 0.546 nan 8.370 nan 0.000 0.510 54 H N -1.751 117.190 119.070 -0.215 0.000 3.109 54 H HA -0.189 4.367 4.556 0.001 0.000 0.245 54 H C 0.540 175.583 175.328 -0.476 0.000 1.187 54 H CA 0.628 56.310 56.048 -0.609 0.000 1.136 54 H CB -0.807 28.543 29.762 -0.687 0.000 1.243 54 H HN 0.199 nan 8.280 nan 0.000 0.328 55 Q N 0.817 120.454 119.800 -0.271 0.000 2.049 55 Q HA 0.129 4.469 4.340 0.000 0.000 0.198 55 Q C 0.800 176.667 176.000 -0.222 0.000 0.971 55 Q CA 1.060 56.701 55.803 -0.271 0.000 0.833 55 Q CB 0.191 28.816 28.738 -0.188 0.000 0.896 55 Q HN 0.535 nan 8.270 nan 0.000 0.434 56 R N -0.155 120.277 120.500 -0.112 0.000 2.562 56 R HA 0.637 4.977 4.340 0.000 0.000 0.298 56 R C -0.896 175.489 176.300 0.141 0.000 0.961 56 R CA -0.347 55.725 56.100 -0.047 0.000 0.881 56 R CB 1.930 32.150 30.300 -0.134 0.000 1.159 56 R HN 0.056 nan 8.270 nan 0.000 0.450 57 A N 2.700 125.649 122.820 0.214 0.000 2.279 57 A HA 0.505 4.826 4.320 0.000 0.000 0.303 57 A C -0.610 177.232 177.584 0.430 0.000 1.108 57 A CA -0.486 51.814 52.037 0.438 0.000 0.830 57 A CB 0.625 19.876 19.000 0.419 0.000 1.106 57 A HN 0.531 nan 8.150 nan 0.000 0.493 58 I N 1.544 122.375 120.570 0.435 0.000 2.339 58 I HA 0.416 4.587 4.170 0.000 0.000 0.290 58 I C -2.313 173.994 176.117 0.317 0.000 0.994 58 I CA -2.507 58.984 61.300 0.320 0.000 1.191 58 I CB 1.632 39.763 38.000 0.220 0.000 1.343 58 I HN 0.299 nan 8.210 nan 0.000 0.458 59 P HA 0.100 nan 4.420 nan 0.000 0.267 59 P C -0.966 176.435 177.300 0.169 0.000 1.205 59 P CA 0.280 63.510 63.100 0.217 0.000 0.765 59 P CB 0.151 31.936 31.700 0.143 0.000 0.828 60 F N 3.145 123.122 119.950 0.046 0.000 2.344 60 F HA 0.336 4.864 4.527 0.001 0.000 0.344 60 F C 1.772 177.555 175.800 -0.027 0.000 1.140 60 F CA -0.192 57.815 58.000 0.010 0.000 1.256 60 F CB 0.217 39.231 39.000 0.022 0.000 1.573 60 F HN 0.273 nan 8.300 nan 0.000 0.547 61 R N 1.384 121.901 120.500 0.029 0.000 2.070 61 R HA 0.013 4.353 4.340 0.000 0.000 0.233 61 R C 0.560 176.787 176.300 -0.123 0.000 1.137 61 R CA 1.135 57.221 56.100 -0.024 0.000 0.945 61 R CB 0.272 30.543 30.300 -0.049 0.000 0.845 61 R HN 0.381 nan 8.270 nan 0.000 0.430 62 R N -0.071 120.235 120.500 -0.323 0.000 2.500 62 R HA 0.245 4.585 4.340 0.000 0.000 0.277 62 R C -0.826 175.179 176.300 -0.491 0.000 1.026 62 R CA -0.510 55.200 56.100 -0.650 0.000 1.058 62 R CB 0.674 30.102 30.300 -1.454 0.000 1.078 62 R HN 0.019 nan 8.270 nan 0.000 0.509 63 F N -0.418 119.580 119.950 0.079 0.000 2.161 63 F HA -0.217 4.311 4.527 0.000 0.000 0.521 63 F C -0.037 175.857 175.800 0.156 0.000 1.288 63 F CA -0.479 57.595 58.000 0.124 0.000 1.670 63 F CB -1.571 37.512 39.000 0.138 0.000 2.671 63 F HN 0.674 nan 8.300 nan 0.000 0.724 64 N N -0.109 118.731 118.700 0.234 0.000 2.761 64 N HA 0.663 5.403 4.740 0.000 0.000 0.246 64 N C -0.174 175.346 175.510 0.016 0.000 1.512 64 N CA 0.596 53.701 53.050 0.092 0.000 0.949 64 N CB 0.797 39.339 38.487 0.092 0.000 1.818 64 N HN 0.540 nan 8.380 nan 0.000 0.380 65 S N -0.552 115.152 115.700 0.007 0.000 3.886 65 S HA -0.148 4.323 4.470 0.000 0.000 0.398 65 S C -0.178 174.397 174.600 -0.040 0.000 0.931 65 S CA 0.963 59.157 58.200 -0.011 0.000 1.217 65 S CB -2.073 61.127 63.200 0.000 0.000 0.874 65 S HN 0.787 nan 8.310 nan 0.000 0.521 66 S N -0.762 114.909 115.700 -0.048 0.000 3.706 66 S HA -0.224 4.246 4.470 0.000 0.000 0.363 66 S C 0.207 174.736 174.600 -0.118 0.000 0.999 66 S CA 0.835 58.993 58.200 -0.070 0.000 1.143 66 S CB -1.199 61.964 63.200 -0.061 0.000 0.902 66 S HN 0.911 nan 8.310 nan 0.000 0.476 67 I N 1.882 122.361 120.570 -0.152 0.000 2.529 67 I HA 0.517 4.687 4.170 0.000 0.000 0.284 67 I C 1.219 177.210 176.117 -0.210 0.000 1.082 67 I CA 0.235 61.378 61.300 -0.262 0.000 1.406 67 I CB 0.670 38.432 38.000 -0.397 0.000 1.405 67 I HN 0.419 nan 8.210 nan 0.000 0.548 68 G N 7.091 115.743 108.800 -0.246 0.000 2.562 68 G HA2 0.168 4.128 3.960 0.000 0.000 0.233 68 G HA3 0.168 4.128 3.960 0.000 0.000 0.233 68 G C -0.141 174.699 174.900 -0.100 0.000 1.266 68 G CA -0.519 44.484 45.100 -0.162 0.000 0.852 68 G HN 0.744 nan 8.290 nan 0.000 0.581 69 R N -0.056 120.440 120.500 -0.007 0.000 3.055 69 R HA 0.408 4.748 4.340 0.000 0.000 0.231 69 R C 0.079 176.444 176.300 0.108 0.000 1.443 69 R CA -0.856 55.269 56.100 0.042 0.000 1.063 69 R CB -1.120 29.198 30.300 0.030 0.000 1.514 69 R HN 0.340 nan 8.270 nan 0.000 0.510 70 T N 1.706 116.325 114.554 0.107 0.000 3.415 70 T HA 0.011 4.361 4.350 0.000 0.000 0.205 70 T C 1.399 176.180 174.700 0.135 0.000 0.860 70 T CA 0.685 62.861 62.100 0.127 0.000 3.029 70 T CB -0.742 68.183 68.868 0.096 0.000 1.004 70 T HN 0.604 nan 8.240 nan 0.000 0.456 71 A N 2.685 125.624 122.820 0.199 0.000 1.933 71 A HA -0.011 4.309 4.320 0.000 0.000 0.218 71 A C 1.082 178.725 177.584 0.098 0.000 1.175 71 A CA 0.845 52.992 52.037 0.184 0.000 0.628 71 A CB -0.052 19.109 19.000 0.269 0.000 0.814 71 A HN 0.844 nan 8.150 nan 0.000 0.444 72 Q N -4.401 115.468 119.800 0.116 0.000 2.617 72 Q HA 0.434 4.774 4.340 0.000 0.000 0.270 72 Q C 0.309 176.379 176.000 0.117 0.000 0.967 72 Q CA -0.351 55.496 55.803 0.074 0.000 0.887 72 Q CB 0.664 29.404 28.738 0.002 0.000 1.516 72 Q HN 0.113 nan 8.270 nan 0.000 0.395 73 G N 0.942 109.803 108.800 0.101 0.000 2.411 73 G HA2 -0.068 3.892 3.960 0.000 0.000 0.213 73 G HA3 -0.068 3.892 3.960 0.000 0.000 0.213 73 G C 0.769 175.727 174.900 0.097 0.000 1.166 73 G CA 1.088 46.263 45.100 0.124 0.000 0.802 73 G HN 0.777 nan 8.290 nan 0.000 0.533 74 K N -0.064 120.362 120.400 0.043 0.000 8.366 74 K HA -0.259 4.061 4.320 0.000 0.000 0.372 74 K C 0.500 177.072 176.600 -0.046 0.000 0.837 74 K CA 1.747 58.023 56.287 -0.018 0.000 1.334 74 K CB -1.644 30.834 32.500 -0.037 0.000 0.741 74 K HN 0.450 nan 8.250 nan 0.000 0.960 75 E N 1.603 121.754 120.200 -0.081 0.000 2.383 75 E HA 0.231 4.581 4.350 0.000 0.000 0.257 75 E C -0.211 176.238 176.600 -0.252 0.000 1.079 75 E CA 0.447 56.678 56.400 -0.282 0.000 0.934 75 E CB -0.291 29.243 29.700 -0.277 0.000 0.978 75 E HN 0.179 nan 8.360 nan 0.000 0.462 76 F N 0.892 120.891 119.950 0.081 0.000 2.183 76 F HA -0.202 4.325 4.527 0.000 0.000 0.318 76 F C 0.653 176.488 175.800 0.058 0.000 0.129 76 F CA 0.817 58.853 58.000 0.060 0.000 0.912 76 F CB -1.418 37.614 39.000 0.054 0.000 4.134 76 F HN 0.536 nan 8.300 nan 0.000 0.137 77 G N -0.438 108.532 108.800 0.285 0.000 2.478 77 G HA2 0.741 4.702 3.960 0.000 0.000 0.317 77 G HA3 0.741 4.702 3.960 0.000 0.000 0.317 77 G C -1.587 173.414 174.900 0.168 0.000 1.259 77 G CA -0.341 44.862 45.100 0.172 0.000 0.933 77 G HN 1.031 nan 8.290 nan 0.000 0.478 78 V N 0.747 120.750 119.914 0.149 0.000 3.077 78 V HA 0.430 4.550 4.120 0.000 0.000 0.299 78 V C 1.044 177.205 176.094 0.112 0.000 1.276 78 V CA -0.160 62.218 62.300 0.130 0.000 0.993 78 V CB 1.077 32.997 31.823 0.161 0.000 1.076 78 V HN 0.898 nan 8.190 nan 0.000 0.434 79 T N 0.354 114.958 114.554 0.082 0.000 2.701 79 T HA -0.014 4.336 4.350 0.000 0.000 0.263 79 T C 0.683 175.426 174.700 0.073 0.000 1.040 79 T CA 1.116 63.257 62.100 0.067 0.000 1.147 79 T CB -0.175 68.719 68.868 0.043 0.000 0.865 79 T HN 0.608 nan 8.240 nan 0.000 0.426 80 K N 2.024 122.469 120.400 0.076 0.000 2.322 80 K HA 0.632 4.952 4.320 0.000 0.000 0.283 80 K C -0.679 175.994 176.600 0.120 0.000 1.042 80 K CA -0.092 56.228 56.287 0.055 0.000 0.958 80 K CB 1.256 33.806 32.500 0.082 0.000 0.984 80 K HN 0.542 nan 8.250 nan 0.000 0.473 81 A N 3.350 126.178 122.820 0.015 0.000 2.582 81 A HA 0.590 4.910 4.320 0.000 0.000 0.297 81 A C -1.165 176.274 177.584 -0.243 0.000 1.059 81 A CA -0.816 51.278 52.037 0.095 0.000 0.705 81 A CB 1.388 20.542 19.000 0.257 0.000 1.279 81 A HN 0.748 nan 8.150 nan 0.000 0.404 82 R N -0.540 119.817 120.500 -0.238 0.000 2.846 82 R HA 0.658 4.998 4.340 0.000 0.000 0.263 82 R C -1.800 174.413 176.300 -0.145 0.000 1.080 82 R CA -0.637 55.058 56.100 -0.676 0.000 0.961 82 R CB 1.583 31.455 30.300 -0.713 0.000 1.231 82 R HN 0.915 nan 8.270 nan 0.000 0.465 83 W N 0.730 122.096 121.300 0.111 0.000 2.104 83 W HA 0.416 5.077 4.660 0.001 0.000 0.291 83 W C -2.449 174.146 176.519 0.127 0.000 0.936 83 W CA -2.031 55.404 57.345 0.150 0.000 1.856 83 W CB 0.218 29.757 29.460 0.132 0.000 2.036 83 W HN 0.193 nan 8.180 nan 0.000 0.393 84 P HA 0.088 nan 4.420 nan 0.000 0.263 84 P C 0.890 178.281 177.300 0.152 0.000 1.247 84 P CA 0.660 63.834 63.100 0.123 0.000 0.876 84 P CB 1.166 32.965 31.700 0.166 0.000 0.928 85 A N 4.888 127.796 122.820 0.146 0.000 1.898 85 A HA -0.177 4.144 4.320 0.000 0.000 0.216 85 A C 2.216 179.871 177.584 0.119 0.000 1.181 85 A CA 1.398 53.522 52.037 0.146 0.000 0.620 85 A CB -0.726 18.358 19.000 0.140 0.000 0.819 85 A HN 0.440 nan 8.150 nan 0.000 0.442 86 K N -0.095 120.370 120.400 0.107 0.000 2.002 86 K HA -0.127 4.193 4.320 0.000 0.000 0.209 86 K C 2.226 178.910 176.600 0.140 0.000 1.048 86 K CA 1.714 58.069 56.287 0.113 0.000 0.930 86 K CB -0.212 32.349 32.500 0.102 0.000 0.714 86 K HN 0.425 nan 8.250 nan 0.000 0.438 87 S N 0.375 116.153 115.700 0.130 0.000 2.382 87 S HA -0.111 4.360 4.470 0.000 0.000 0.228 87 S C 1.905 176.592 174.600 0.144 0.000 1.027 87 S CA 1.142 59.423 58.200 0.135 0.000 0.991 87 S CB -0.095 63.165 63.200 0.100 0.000 0.823 87 S HN 0.130 nan 8.310 nan 0.000 0.469 88 V N 1.561 121.551 119.914 0.127 0.000 2.427 88 V HA -0.135 3.985 4.120 0.000 0.000 0.248 88 V C 2.419 178.573 176.094 0.100 0.000 1.051 88 V CA 1.669 64.036 62.300 0.112 0.000 1.048 88 V CB -0.424 31.475 31.823 0.126 0.000 0.666 88 V HN 0.303 nan 8.190 nan 0.000 0.456 89 K N -0.039 120.422 120.400 0.101 0.000 2.057 89 K HA -0.173 4.147 4.320 0.000 0.000 0.207 89 K C 1.895 178.503 176.600 0.014 0.000 1.049 89 K CA 1.748 58.071 56.287 0.059 0.000 0.931 89 K CB -0.638 31.900 32.500 0.063 0.000 0.714 89 K HN 0.387 nan 8.250 nan 0.000 0.440 90 F N 0.416 120.389 119.950 0.039 0.000 2.134 90 F HA -0.209 4.318 4.527 0.001 0.000 0.299 90 F C 1.929 177.746 175.800 0.029 0.000 1.097 90 F CA 1.654 59.674 58.000 0.034 0.000 1.264 90 F CB -0.152 38.870 39.000 0.037 0.000 1.001 90 F HN -0.017 nan 8.300 nan 0.000 0.479 91 V N -1.582 118.467 119.914 0.224 0.000 2.490 91 V HA -0.281 3.839 4.120 0.000 0.000 0.250 91 V C 1.916 178.031 176.094 0.034 0.000 1.061 91 V CA 1.909 64.289 62.300 0.134 0.000 1.064 91 V CB -1.179 30.711 31.823 0.113 0.000 0.670 91 V HN 0.464 nan 8.190 nan 0.000 0.461 92 Q N 1.154 120.955 119.800 0.001 0.000 2.096 92 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 92 Q C 2.426 178.385 176.000 -0.068 0.000 0.982 92 Q CA 1.952 57.743 55.803 -0.020 0.000 0.850 92 Q CB -0.688 28.041 28.738 -0.014 0.000 0.901 92 Q HN 0.774 nan 8.270 nan 0.000 0.422 93 G N 0.935 109.634 108.800 -0.169 0.000 2.418 93 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 93 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 93 G C 1.364 176.149 174.900 -0.192 0.000 1.158 93 G CA 0.658 45.599 45.100 -0.265 0.000 0.771 93 G HN 0.237 nan 8.290 nan 0.000 0.545 94 L N 0.420 121.567 121.223 -0.128 0.000 2.027 94 L HA 0.117 4.457 4.340 0.000 0.000 0.206 94 L C 2.729 179.614 176.870 0.024 0.000 1.074 94 L CA 1.367 56.215 54.840 0.013 0.000 0.745 94 L CB -0.444 41.699 42.059 0.140 0.000 0.898 94 L HN 0.217 nan 8.230 nan 0.000 0.433 95 L N -1.156 120.078 121.223 0.019 0.000 2.056 95 L HA -0.222 4.118 4.340 0.000 0.000 0.207 95 L C 2.616 179.493 176.870 0.013 0.000 1.078 95 L CA 1.340 56.197 54.840 0.027 0.000 0.749 95 L CB -0.634 41.443 42.059 0.030 0.000 0.901 95 L HN 0.357 nan 8.230 nan 0.000 0.433 96 Q N -0.262 119.532 119.800 -0.010 0.000 2.084 96 Q HA -0.227 4.114 4.340 0.000 0.000 0.202 96 Q C 1.987 177.978 176.000 -0.014 0.000 0.978 96 Q CA 1.792 57.585 55.803 -0.017 0.000 0.844 96 Q CB -0.185 28.532 28.738 -0.035 0.000 0.898 96 Q HN 0.432 nan 8.270 nan 0.000 0.426 97 N N 0.428 119.117 118.700 -0.019 0.000 2.084 97 N HA -0.161 4.579 4.740 0.000 0.000 0.190 97 N C 1.561 177.075 175.510 0.007 0.000 1.030 97 N CA 1.601 54.646 53.050 -0.008 0.000 0.849 97 N CB -0.177 38.306 38.487 -0.006 0.000 1.012 97 N HN 0.238 nan 8.380 nan 0.000 0.423 98 A N 0.264 123.096 122.820 0.019 0.000 1.902 98 A HA 0.051 4.371 4.320 0.000 0.000 0.217 98 A C 2.352 179.949 177.584 0.021 0.000 1.181 98 A CA 1.930 53.983 52.037 0.027 0.000 0.623 98 A CB -1.301 17.726 19.000 0.045 0.000 0.818 98 A HN 0.456 nan 8.150 nan 0.000 0.443 99 A N -0.142 122.691 122.820 0.021 0.000 1.902 99 A HA 0.155 4.475 4.320 0.000 0.000 0.217 99 A C 2.516 180.107 177.584 0.012 0.000 1.181 99 A CA 2.142 54.191 52.037 0.020 0.000 0.623 99 A CB -1.043 17.968 19.000 0.018 0.000 0.818 99 A HN 1.064 nan 8.150 nan 0.000 0.443 100 A N 0.520 123.344 122.820 0.006 0.000 1.902 100 A HA -0.240 4.080 4.320 0.000 0.000 0.217 100 A C 1.873 179.458 177.584 0.002 0.000 1.181 100 A CA 1.764 53.802 52.037 0.002 0.000 0.623 100 A CB -0.985 18.014 19.000 -0.002 0.000 0.818 100 A HN 0.749 nan 8.150 nan 0.000 0.443 101 N N 0.319 119.021 118.700 0.003 0.000 2.104 101 N HA -0.116 4.624 4.740 0.000 0.000 0.190 101 N C 1.966 177.476 175.510 0.001 0.000 1.024 101 N CA 1.114 54.163 53.050 -0.001 0.000 0.853 101 N CB -0.295 38.190 38.487 -0.003 0.000 1.008 101 N HN 0.506 nan 8.380 nan 0.000 0.424 102 A N 1.480 124.303 122.820 0.006 0.000 1.902 102 A HA -0.189 4.131 4.320 0.000 0.000 0.217 102 A C 2.033 179.621 177.584 0.007 0.000 1.181 102 A CA 1.386 53.428 52.037 0.008 0.000 0.623 102 A CB -0.437 18.573 19.000 0.017 0.000 0.818 102 A HN 0.274 nan 8.150 nan 0.000 0.443 103 E N -0.409 119.795 120.200 0.007 0.000 2.051 103 E HA -0.089 4.261 4.350 0.000 0.000 0.192 103 E C 2.348 178.950 176.600 0.003 0.000 0.991 103 E CA 0.951 57.354 56.400 0.006 0.000 0.799 103 E CB -0.277 29.426 29.700 0.005 0.000 0.748 103 E HN 0.609 nan 8.360 nan 0.000 0.449 104 A N 1.327 124.147 122.820 0.001 0.000 1.902 104 A HA -0.231 4.089 4.320 0.000 0.000 0.217 104 A C 2.053 179.636 177.584 -0.002 0.000 1.181 104 A CA 1.737 53.774 52.037 -0.001 0.000 0.623 104 A CB -0.330 18.668 19.000 -0.003 0.000 0.818 104 A HN -0.003 nan 8.150 nan 0.000 0.443 105 K N -1.186 119.212 120.400 -0.003 0.000 2.209 105 K HA 0.018 4.338 4.320 0.000 0.000 0.204 105 K C 1.068 177.667 176.600 -0.003 0.000 1.048 105 K CA 1.316 57.600 56.287 -0.005 0.000 0.940 105 K CB -0.345 32.151 32.500 -0.007 0.000 0.729 105 K HN 0.962 nan 8.250 nan 0.000 0.451 106 G N -0.715 108.085 108.800 -0.000 0.000 2.154 106 G HA2 -0.192 3.769 3.960 0.000 0.000 0.186 106 G HA3 -0.192 3.769 3.960 0.000 0.000 0.186 106 G C -0.247 174.655 174.900 0.003 0.000 1.000 106 G CA 0.024 45.124 45.100 0.001 0.000 0.664 106 G HN 0.162 nan 8.290 nan 0.000 0.513 107 L N 1.416 122.641 121.223 0.004 0.000 2.461 107 L HA 0.265 4.605 4.340 0.000 0.000 0.272 107 L C 0.639 177.516 176.870 0.011 0.000 1.197 107 L CA -0.323 54.521 54.840 0.006 0.000 0.836 107 L CB 0.301 42.364 42.059 0.007 0.000 1.105 107 L HN 0.158 nan 8.230 nan 0.000 0.477 108 D N 1.234 121.642 120.400 0.013 0.000 2.357 108 D HA 0.079 4.720 4.640 0.000 0.000 0.242 108 D C 0.691 177.003 176.300 0.020 0.000 1.153 108 D CA 0.153 54.162 54.000 0.015 0.000 0.918 108 D CB 1.421 42.231 40.800 0.016 0.000 1.181 108 D HN 0.674 nan 8.370 nan 0.000 0.435 109 A N 1.525 124.357 122.820 0.019 0.000 1.972 109 A HA -0.162 4.159 4.320 0.000 0.000 0.219 109 A C 2.082 179.684 177.584 0.031 0.000 1.169 109 A CA 1.676 53.726 52.037 0.023 0.000 0.635 109 A CB -0.534 18.476 19.000 0.017 0.000 0.810 109 A HN 0.611 nan 8.150 nan 0.000 0.446 110 T N 0.213 114.785 114.554 0.030 0.000 2.915 110 T HA -0.079 4.272 4.350 0.000 0.000 0.269 110 T C 1.136 175.867 174.700 0.052 0.000 1.071 110 T CA 1.114 63.237 62.100 0.039 0.000 1.132 110 T CB -0.732 68.157 68.868 0.034 0.000 0.878 110 T HN 0.778 nan 8.240 nan 0.000 0.479 111 K N 0.439 120.866 120.400 0.044 0.000 2.370 111 K HA -0.048 4.272 4.320 0.000 0.000 0.263 111 K C 0.400 177.044 176.600 0.073 0.000 0.983 111 K CA 0.227 56.541 56.287 0.045 0.000 0.867 111 K CB 0.078 32.599 32.500 0.034 0.000 0.967 111 K HN 0.254 nan 8.250 nan 0.000 0.535 112 L N -0.663 120.596 121.223 0.060 0.000 3.011 112 L HA 0.332 4.673 4.340 0.000 0.000 0.185 112 L C 0.344 177.323 176.870 0.182 0.000 1.457 112 L CA -0.948 53.947 54.840 0.093 0.000 1.482 112 L CB -0.049 41.993 42.059 -0.029 0.000 2.432 112 L HN 0.778 nan 8.230 nan 0.000 0.546 113 Y N -2.440 117.902 120.300 0.069 0.000 2.602 113 Y HA 0.616 5.166 4.550 0.000 0.000 0.330 113 Y C -0.359 175.580 175.900 0.066 0.000 1.114 113 Y CA -1.556 56.594 58.100 0.084 0.000 1.182 113 Y CB 0.286 38.801 38.460 0.090 0.000 1.305 113 Y HN -0.036 nan 8.280 nan 0.000 0.502 114 V N 2.491 122.613 119.914 0.346 0.000 2.390 114 V HA -0.037 4.084 4.120 0.000 0.000 0.260 114 V C 1.088 177.317 176.094 0.224 0.000 1.043 114 V CA 0.845 63.276 62.300 0.218 0.000 1.047 114 V CB -0.004 31.917 31.823 0.163 0.000 1.066 114 V HN 1.060 nan 8.190 nan 0.000 0.481 115 S N 3.143 118.944 115.700 0.168 0.000 2.357 115 S HA -0.085 4.386 4.470 0.000 0.000 0.221 115 S C 0.799 175.504 174.600 0.175 0.000 1.031 115 S CA 0.826 59.121 58.200 0.158 0.000 0.982 115 S CB -0.032 63.243 63.200 0.125 0.000 0.853 115 S HN 0.870 nan 8.310 nan 0.000 0.458 116 H N -0.011 119.103 119.070 0.075 0.000 2.877 116 H HA 0.543 5.100 4.556 0.000 0.000 0.347 116 H C -1.563 173.805 175.328 0.067 0.000 1.042 116 H CA -0.651 55.435 56.048 0.064 0.000 1.276 116 H CB 0.889 30.696 29.762 0.075 0.000 1.681 116 H HN 0.239 nan 8.280 nan 0.000 0.521 117 I N 4.112 124.497 120.570 -0.308 0.000 2.656 117 I HA 0.263 4.433 4.170 0.000 0.000 0.292 117 I C -0.581 175.347 176.117 -0.314 0.000 1.144 117 I CA -0.665 60.532 61.300 -0.171 0.000 1.038 117 I CB 2.670 40.626 38.000 -0.073 0.000 1.244 117 I HN 0.477 nan 8.210 nan 0.000 0.420 118 Q N 3.319 123.021 119.800 -0.163 0.000 2.892 118 Q HA 0.843 5.184 4.340 0.000 0.000 0.307 118 Q C -1.569 174.418 176.000 -0.021 0.000 1.039 118 Q CA -1.040 54.697 55.803 -0.110 0.000 0.792 118 Q CB 3.576 32.274 28.738 -0.067 0.000 1.504 118 Q HN 0.396 nan 8.270 nan 0.000 0.487 119 V N 1.222 121.156 119.914 0.034 0.000 2.852 119 V HA 0.425 4.545 4.120 0.000 0.000 0.300 119 V C -1.279 174.931 176.094 0.194 0.000 1.205 119 V CA -0.922 61.445 62.300 0.111 0.000 0.940 119 V CB 2.144 34.045 31.823 0.130 0.000 1.047 119 V HN 0.697 nan 8.190 nan 0.000 0.429 120 N N 2.280 121.060 118.700 0.134 0.000 2.262 120 N HA 0.385 5.125 4.740 0.000 0.000 0.295 120 N C -1.085 174.316 175.510 -0.182 0.000 1.161 120 N CA -0.678 52.380 53.050 0.013 0.000 0.767 120 N CB 2.981 41.412 38.487 -0.095 0.000 1.499 120 N HN 0.772 nan 8.380 nan 0.000 0.476 121 Q N 1.273 120.639 119.800 -0.725 0.000 2.307 121 Q HA 0.403 4.743 4.340 0.000 0.000 0.259 121 Q C 0.440 176.177 176.000 -0.439 0.000 0.998 121 Q CA -0.389 54.953 55.803 -0.767 0.000 0.923 121 Q CB 0.853 28.799 28.738 -1.320 0.000 1.196 121 Q HN 0.752 nan 8.270 nan 0.000 0.416 122 A N 6.514 129.135 122.820 -0.332 0.000 2.532 122 A HA 0.163 4.483 4.320 0.000 0.000 0.180 122 A C -1.541 175.934 177.584 -0.182 0.000 1.274 122 A CA 0.272 52.107 52.037 -0.338 0.000 0.785 122 A CB -1.316 17.303 19.000 -0.634 0.000 0.945 122 A HN 0.784 nan 8.150 nan 0.000 0.536 123 P HA 0.329 nan 4.420 nan 0.000 0.276 123 P C -1.286 175.973 177.300 -0.070 0.000 1.252 123 P CA -0.282 62.787 63.100 -0.052 0.000 0.802 123 P CB 0.597 32.289 31.700 -0.014 0.000 1.035 124 K N 1.101 121.457 120.400 -0.073 0.000 2.263 124 K HA 0.232 4.552 4.320 0.000 0.000 0.272 124 K C 0.270 176.847 176.600 -0.039 0.000 1.033 124 K CA -0.568 55.682 56.287 -0.061 0.000 0.884 124 K CB 1.001 33.460 32.500 -0.069 0.000 1.107 124 K HN 0.349 nan 8.250 nan 0.000 0.460 125 Q N 2.361 122.146 119.800 -0.025 0.000 2.386 125 Q HA -0.043 4.297 4.340 0.000 0.000 0.282 125 Q C -0.417 175.571 176.000 -0.020 0.000 1.050 125 Q CA 0.353 56.142 55.803 -0.023 0.000 0.918 125 Q CB 0.603 29.333 28.738 -0.014 0.000 1.266 125 Q HN 0.279 nan 8.270 nan 0.000 0.423 126 R N 2.254 122.740 120.500 -0.022 0.000 2.500 126 R HA 0.616 4.956 4.340 0.000 0.000 0.275 126 R C -0.806 175.484 176.300 -0.017 0.000 1.051 126 R CA -0.032 56.057 56.100 -0.018 0.000 1.088 126 R CB 0.785 31.074 30.300 -0.020 0.000 1.063 126 R HN 0.846 nan 8.270 nan 0.000 0.511 127 R N 1.342 121.831 120.500 -0.018 0.000 2.780 127 R HA 0.431 4.771 4.340 0.000 0.000 0.280 127 R C -1.165 175.105 176.300 -0.050 0.000 1.016 127 R CA -0.866 55.215 56.100 -0.031 0.000 0.854 127 R CB 1.538 31.823 30.300 -0.025 0.000 1.293 127 R HN 0.674 nan 8.270 nan 0.000 0.483 128 R N -0.126 120.305 120.500 -0.114 0.000 2.663 128 R HA 0.429 4.769 4.340 0.000 0.000 0.267 128 R C -1.490 174.614 176.300 -0.327 0.000 1.038 128 R CA -0.888 55.091 56.100 -0.202 0.000 0.886 128 R CB 2.578 32.697 30.300 -0.302 0.000 1.249 128 R HN 0.769 nan 8.270 nan 0.000 0.463 129 T N -1.116 113.219 114.554 -0.364 0.000 2.928 129 T HA 0.438 4.788 4.350 0.000 0.000 0.296 129 T C -0.552 173.941 174.700 -0.346 0.000 1.000 129 T CA -0.800 61.048 62.100 -0.421 0.000 0.989 129 T CB 0.607 69.180 68.868 -0.490 0.000 1.005 129 T HN 0.323 nan 8.240 nan 0.000 0.442 130 Y N 1.877 122.168 120.300 -0.015 0.000 2.385 130 Y HA 0.500 5.050 4.550 0.000 0.000 0.346 130 Y C 1.528 177.453 175.900 0.041 0.000 1.270 130 Y CA -0.514 57.598 58.100 0.021 0.000 1.472 130 Y CB 0.622 39.088 38.460 0.010 0.000 1.354 130 Y HN 0.426 nan 8.280 nan 0.000 0.611 131 R N 0.232 120.862 120.500 0.217 0.000 3.018 131 R HA 0.763 5.104 4.340 0.000 0.000 0.243 131 R C -0.232 176.165 176.300 0.162 0.000 1.315 131 R CA -1.029 55.169 56.100 0.163 0.000 1.039 131 R CB 0.829 31.213 30.300 0.140 0.000 1.315 131 R HN 0.742 nan 8.270 nan 0.000 0.492 132 A N -0.206 122.714 122.820 0.166 0.000 2.256 132 A HA 0.204 4.525 4.320 0.000 0.000 0.276 132 A C -0.387 177.331 177.584 0.224 0.000 1.259 132 A CA 0.236 52.379 52.037 0.177 0.000 0.813 132 A CB -0.502 18.664 19.000 0.277 0.000 1.200 132 A HN 0.890 nan 8.150 nan 0.000 0.506 133 H N -1.660 117.430 119.070 0.033 0.000 2.806 133 H HA -0.166 4.390 4.556 0.000 0.000 0.303 133 H C 1.179 176.523 175.328 0.027 0.000 1.089 133 H CA 1.871 57.935 56.048 0.026 0.000 1.165 133 H CB -1.848 27.929 29.762 0.025 0.000 1.350 133 H HN 2.067 nan 8.280 nan 0.000 0.373 134 G N 0.049 108.921 108.800 0.120 0.000 2.305 134 G HA2 -0.379 3.581 3.960 0.000 0.000 0.287 134 G HA3 -0.379 3.581 3.960 0.000 0.000 0.287 134 G C 0.355 175.315 174.900 0.100 0.000 1.036 134 G CA 0.675 45.826 45.100 0.085 0.000 0.887 134 G HN 0.953 nan 8.290 nan 0.000 0.505 135 R N -1.045 119.531 120.500 0.127 0.000 2.919 135 R HA 0.894 5.235 4.340 0.000 0.000 0.260 135 R C -0.428 175.960 176.300 0.146 0.000 1.067 135 R CA -1.305 54.861 56.100 0.111 0.000 1.003 135 R CB 1.906 32.249 30.300 0.072 0.000 1.192 135 R HN 0.398 nan 8.270 nan 0.000 0.488 136 I N 0.813 121.455 120.570 0.120 0.000 2.545 136 I HA 0.439 4.610 4.170 0.000 0.000 0.292 136 I C -1.560 174.585 176.117 0.047 0.000 1.040 136 I CA -0.895 60.476 61.300 0.119 0.000 1.068 136 I CB 2.119 40.209 38.000 0.151 0.000 1.251 136 I HN 0.869 nan 8.210 nan 0.000 0.424 137 N N 6.150 124.864 118.700 0.023 0.000 2.242 137 N HA 0.438 5.179 4.740 0.000 0.000 0.292 137 N C -1.779 173.747 175.510 0.027 0.000 1.125 137 N CA -1.071 51.991 53.050 0.020 0.000 0.783 137 N CB 2.238 40.745 38.487 0.034 0.000 1.558 137 N HN 0.470 nan 8.380 nan 0.000 0.472 138 K N 0.723 121.139 120.400 0.026 0.000 2.164 138 K HA 0.467 4.787 4.320 0.000 0.000 0.258 138 K C -1.601 175.090 176.600 0.151 0.000 0.951 138 K CA -0.559 55.757 56.287 0.049 0.000 0.844 138 K CB 1.334 33.831 32.500 -0.005 0.000 1.099 138 K HN 0.409 nan 8.250 nan 0.000 0.435 139 Y N 0.836 121.081 120.300 -0.092 0.000 2.350 139 Y HA 0.344 4.894 4.550 0.000 0.000 0.338 139 Y C -0.309 175.555 175.900 -0.059 0.000 0.961 139 Y CA -0.671 57.390 58.100 -0.065 0.000 1.100 139 Y CB 2.249 40.674 38.460 -0.058 0.000 1.179 139 Y HN 0.695 nan 8.280 nan 0.000 0.454 140 E N 0.765 121.033 120.200 0.113 0.000 2.423 140 E HA 0.723 5.073 4.350 0.000 0.000 0.269 140 E C -1.217 175.407 176.600 0.041 0.000 0.948 140 E CA -1.084 55.343 56.400 0.046 0.000 0.802 140 E CB 2.370 32.075 29.700 0.008 0.000 1.339 140 E HN 0.520 nan 8.360 nan 0.000 0.445 141 S N -0.516 115.196 115.700 0.019 0.000 2.542 141 S HA 0.552 5.022 4.470 0.000 0.000 0.293 141 S C -0.694 173.908 174.600 0.003 0.000 1.089 141 S CA -0.930 57.282 58.200 0.020 0.000 0.961 141 S CB 1.512 64.727 63.200 0.024 0.000 1.062 141 S HN 0.416 nan 8.310 nan 0.000 0.483 142 S N 1.187 116.889 115.700 0.004 0.000 2.448 142 S HA 0.586 5.056 4.470 0.000 0.000 0.320 142 S C -3.006 171.593 174.600 -0.003 0.000 1.071 142 S CA -1.443 56.745 58.200 -0.021 0.000 1.113 142 S CB 0.572 63.757 63.200 -0.026 0.000 0.972 142 S HN 0.502 nan 8.310 nan 0.000 0.465 143 P HA 0.352 nan 4.420 nan 0.000 0.275 143 P C -0.533 176.760 177.300 -0.010 0.000 1.227 143 P CA -0.019 63.115 63.100 0.056 0.000 0.781 143 P CB 1.009 32.809 31.700 0.168 0.000 0.906 144 S N 1.611 117.309 115.700 -0.004 0.000 2.548 144 S HA 0.547 5.017 4.470 0.000 0.000 0.286 144 S C -1.345 173.285 174.600 0.050 0.000 1.098 144 S CA -0.511 57.675 58.200 -0.023 0.000 0.930 144 S CB 0.318 63.519 63.200 0.002 0.000 1.070 144 S HN 0.328 nan 8.310 nan 0.000 0.480 145 H N 2.077 121.036 119.070 -0.184 0.000 2.524 145 H HA 0.656 5.212 4.556 0.000 0.000 0.353 145 H C -0.575 174.688 175.328 -0.107 0.000 1.136 145 H CA -0.529 55.402 56.048 -0.195 0.000 1.193 145 H CB 1.151 30.780 29.762 -0.221 0.000 1.558 145 H HN 0.518 nan 8.280 nan 0.000 0.515 146 I N 1.958 122.528 120.570 -0.000 0.000 2.545 146 I HA 0.292 4.463 4.170 0.000 0.000 0.292 146 I C -0.201 175.947 176.117 0.053 0.000 1.040 146 I CA -0.887 60.434 61.300 0.034 0.000 1.068 146 I CB 2.267 40.297 38.000 0.051 0.000 1.251 146 I HN 0.581 nan 8.210 nan 0.000 0.424 147 E N 6.202 126.440 120.200 0.064 0.000 2.195 147 E HA 0.681 5.031 4.350 0.000 0.000 0.271 147 E C -1.800 174.917 176.600 0.195 0.000 0.923 147 E CA -0.865 55.620 56.400 0.141 0.000 0.790 147 E CB 2.864 32.542 29.700 -0.038 0.000 1.155 147 E HN 0.394 nan 8.360 nan 0.000 0.402 148 L N 3.769 125.150 121.223 0.264 0.000 2.406 148 L HA 0.432 4.772 4.340 0.000 0.000 0.272 148 L C -1.416 175.608 176.870 0.257 0.000 0.980 148 L CA -0.835 54.137 54.840 0.221 0.000 0.831 148 L CB 1.885 44.033 42.059 0.148 0.000 1.253 148 L HN 0.587 nan 8.230 nan 0.000 0.406 149 V N 3.174 123.245 119.914 0.263 0.000 2.540 149 V HA 0.796 4.916 4.120 0.000 0.000 0.302 149 V C -0.608 175.568 176.094 0.136 0.000 1.035 149 V CA -0.786 61.612 62.300 0.163 0.000 0.873 149 V CB 1.574 33.469 31.823 0.121 0.000 0.992 149 V HN 0.416 nan 8.190 nan 0.000 0.428 150 V N 3.209 123.178 119.914 0.091 0.000 2.398 150 V HA 0.707 4.827 4.120 0.000 0.000 0.286 150 V C 0.297 176.416 176.094 0.042 0.000 1.026 150 V CA -0.037 62.312 62.300 0.081 0.000 0.868 150 V CB 1.439 33.312 31.823 0.084 0.000 0.982 150 V HN 1.090 nan 8.190 nan 0.000 0.443 151 T N 2.177 116.740 114.554 0.016 0.000 2.886 151 T HA 0.311 4.661 4.350 0.000 0.000 0.292 151 T C 0.555 175.216 174.700 -0.065 0.000 1.012 151 T CA -0.349 61.735 62.100 -0.026 0.000 0.982 151 T CB 1.762 70.610 68.868 -0.033 0.000 1.018 151 T HN 0.821 nan 8.240 nan 0.000 0.451 152 E N 2.615 122.787 120.200 -0.047 0.000 2.501 152 E HA 0.002 4.353 4.350 0.000 0.000 0.203 152 E C 1.033 177.594 176.600 -0.064 0.000 1.072 152 E CA 1.430 57.804 56.400 -0.044 0.000 0.885 152 E CB 0.110 29.796 29.700 -0.024 0.000 0.813 152 E HN 0.575 nan 8.360 nan 0.000 0.556 153 K N -2.216 118.120 120.400 -0.108 0.000 2.803 153 K HA 0.016 4.336 4.320 0.000 0.000 0.166 153 K C 1.266 177.760 176.600 -0.178 0.000 1.975 153 K CA 0.095 56.317 56.287 -0.109 0.000 1.390 153 K CB 0.132 32.581 32.500 -0.085 0.000 2.217 153 K HN -0.106 nan 8.250 nan 0.000 0.591 154 E N 2.112 122.115 120.200 -0.328 0.000 2.007 154 E HA -0.241 4.109 4.350 0.000 0.000 0.203 154 E C 1.751 178.143 176.600 -0.347 0.000 1.020 154 E CA 1.729 57.792 56.400 -0.561 0.000 0.845 154 E CB -0.081 28.740 29.700 -1.465 0.000 0.779 154 E HN 0.280 nan 8.360 nan 0.000 0.466 155 E N 0.647 120.710 120.200 -0.230 0.000 2.065 155 E HA -0.239 4.112 4.350 0.000 0.000 0.201 155 E C 1.874 178.457 176.600 -0.027 0.000 1.016 155 E CA 1.929 58.313 56.400 -0.026 0.000 0.818 155 E CB -0.225 29.503 29.700 0.047 0.000 0.749 155 E HN 0.272 nan 8.360 nan 0.000 0.453 156 A N -0.204 122.591 122.820 -0.043 0.000 1.832 156 A HA -0.116 4.204 4.320 0.000 0.000 0.214 156 A C 2.494 180.061 177.584 -0.029 0.000 1.204 156 A CA 1.609 53.630 52.037 -0.027 0.000 0.606 156 A CB -0.892 18.090 19.000 -0.029 0.000 0.849 156 A HN 0.193 nan 8.150 nan 0.000 0.445 157 V N 0.368 120.255 119.914 -0.045 0.000 2.380 157 V HA -0.313 3.808 4.120 0.000 0.000 0.251 157 V C 3.014 179.089 176.094 -0.031 0.000 1.063 157 V CA 2.087 64.363 62.300 -0.040 0.000 1.055 157 V CB -1.524 30.271 31.823 -0.046 0.000 0.657 157 V HN 0.622 nan 8.190 nan 0.000 0.455 158 A N 0.053 122.852 122.820 -0.035 0.000 1.908 158 A HA -0.283 4.037 4.320 0.000 0.000 0.218 158 A C 2.233 179.816 177.584 -0.002 0.000 1.181 158 A CA 2.440 54.469 52.037 -0.014 0.000 0.627 158 A CB -0.457 18.543 19.000 0.001 0.000 0.818 158 A HN 0.513 nan 8.150 nan 0.000 0.445 159 K N -0.079 120.320 120.400 -0.001 0.000 1.975 159 K HA 0.119 4.439 4.320 0.000 0.000 0.210 159 K C 2.129 178.729 176.600 -0.001 0.000 1.041 159 K CA 1.691 57.979 56.287 0.002 0.000 0.942 159 K CB -0.884 31.619 32.500 0.005 0.000 0.729 159 K HN 0.268 nan 8.250 nan 0.000 0.439 160 A N 0.647 123.464 122.820 -0.005 0.000 1.896 160 A HA -0.109 4.212 4.320 0.000 0.000 0.220 160 A C 1.296 178.877 177.584 -0.006 0.000 1.206 160 A CA 2.067 54.100 52.037 -0.006 0.000 0.647 160 A CB -1.338 17.657 19.000 -0.009 0.000 0.828 160 A HN 0.489 nan 8.150 nan 0.000 0.455 161 A N -1.406 121.410 122.820 -0.008 0.000 2.391 161 A HA 0.586 4.906 4.320 0.000 0.000 0.316 161 A C 0.478 178.059 177.584 -0.004 0.000 1.381 161 A CA 0.838 52.871 52.037 -0.007 0.000 0.998 161 A CB 0.134 19.128 19.000 -0.010 0.000 1.147 161 A HN 0.917 nan 8.150 nan 0.000 0.545 162 E N 0.841 121.040 120.200 -0.002 0.000 2.603 162 E HA 0.461 4.812 4.350 0.000 0.000 0.218 162 E C 0.665 177.266 176.600 0.001 0.000 0.878 162 E CA 1.247 57.648 56.400 0.001 0.000 1.348 162 E CB -0.516 nan 29.700 nan 0.000 1.318 162 E HN 2.187 nan 8.360 nan 0.000 0.673 163 K N -1.789 118.611 120.400 0.000 0.000 3.053 163 K HA 0.421 4.741 4.320 0.000 0.000 0.230 163 K C 0.350 176.950 176.600 0.000 0.000 1.316 163 K CA 1.454 57.741 56.287 -0.000 0.000 0.706 163 K CB -2.942 nan 32.500 nan 0.000 2.114 163 K HN 1.866 nan 8.250 nan 0.000 0.560 164 K N -2.052 118.348 120.400 0.001 0.000 2.498 164 K HA 0.801 5.122 4.320 0.000 0.000 0.229 164 K C -0.022 176.578 176.600 0.001 0.000 1.647 164 K CA 0.514 56.802 56.287 0.001 0.000 0.752 164 K CB -1.216 nan 32.500 nan 0.000 1.381 164 K HN 2.082 nan 8.250 nan 0.000 0.415 165 V N -1.719 118.196 119.914 0.001 0.000 3.112 165 V HA 1.000 5.120 4.120 0.000 0.000 0.310 165 V C 0.894 176.989 176.094 0.000 0.000 1.364 165 V CA 0.379 62.679 62.300 0.001 0.000 1.058 165 V CB 1.079 nan 31.823 nan 0.000 1.079 165 V HN 1.739 nan 8.190 nan 0.000 0.463 166 V N -2.246 117.668 119.914 0.000 0.000 6.059 166 V HA 0.927 5.047 4.120 0.000 0.000 0.094 166 V C 0.377 176.471 176.094 0.000 0.000 1.070 166 V CA 1.942 64.242 62.300 0.000 0.000 0.726 166 V CB -0.257 nan 31.823 nan 0.000 0.970 166 V HN 2.828 nan 8.190 nan 0.000 0.711 167 R N -1.063 119.437 120.500 0.000 0.000 3.135 167 R HA 0.764 5.104 4.340 0.000 0.000 0.276 167 R C 0.017 176.317 176.300 -0.000 0.000 0.925 167 R CA 0.703 56.803 56.100 0.000 0.000 0.809 167 R CB -0.422 nan 30.300 nan 0.000 1.511 167 R HN 2.100 nan 8.270 nan 0.000 0.486 168 L N -4.268 116.955 121.223 -0.000 0.000 2.854 168 L HA 0.630 4.971 4.340 0.000 0.000 0.249 168 L C 1.067 177.937 176.870 -0.000 0.000 1.091 168 L CA 1.109 55.949 54.840 -0.000 0.000 0.935 168 L CB 1.783 43.842 42.059 -0.000 0.000 1.367 168 L HN 0.809 nan 8.230 nan 0.000 0.524 169 T N -0.431 114.123 114.554 -0.000 0.000 4.053 169 T HA 0.167 4.517 4.350 0.000 0.000 0.310 169 T C 0.346 175.046 174.700 -0.000 0.000 0.887 169 T CA 0.235 62.335 62.100 -0.000 0.000 0.831 169 T CB -0.049 68.819 68.868 -0.000 0.000 1.144 169 T HN 0.364 nan 8.240 nan 0.000 0.735 170 S N 0.000 115.700 115.700 -0.000 0.000 2.498 170 S HA 0.000 4.470 4.470 0.000 0.000 0.327 170 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 170 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517