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 2old_1_A DATA FIRST_RESID 2 DATA SEQUENCE SALPQPASVS GSPGQSITIS cTGTSSDVGG YDLVSWYQHH PGGAPKLIIY DATA SEQUENCE EVTNRPSGVS DRFSGSKSGN TASLTISGLQ AEDEADYYcS SYASGSTPRI DATA SEQUENCE FGGGTRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 A N 2.886 125.727 122.820 0.035 0.000 2.520 3 A HA 0.432 4.752 4.320 0.000 0.000 0.235 3 A C 0.107 177.715 177.584 0.040 0.000 1.065 3 A CA 0.091 52.159 52.037 0.052 0.000 0.764 3 A CB -0.210 18.829 19.000 0.064 0.000 1.002 3 A HN 0.783 nan 8.150 nan 0.000 0.502 4 L N 4.585 125.830 121.223 0.036 0.000 2.407 4 L HA 0.241 4.581 4.340 0.000 0.000 0.282 4 L C -1.764 175.126 176.870 0.034 0.000 1.110 4 L CA -1.573 53.279 54.840 0.019 0.000 0.863 4 L CB 0.292 42.342 42.059 -0.015 0.000 1.207 4 L HN 0.542 nan 8.230 nan 0.000 0.454 5 P HA 0.033 nan 4.420 nan 0.000 0.268 5 P C -1.259 176.073 177.300 0.052 0.000 1.204 5 P CA -0.112 63.013 63.100 0.041 0.000 0.768 5 P CB 0.942 32.662 31.700 0.034 0.000 0.842 6 Q N 2.561 122.395 119.800 0.058 0.000 2.456 6 Q HA 0.649 4.989 4.340 0.000 0.000 0.284 6 Q C -2.979 173.055 176.000 0.057 0.000 1.061 6 Q CA -2.646 53.206 55.803 0.082 0.000 0.799 6 Q CB 0.620 29.431 28.738 0.123 0.000 1.445 6 Q HN 0.165 nan 8.270 nan 0.000 0.411 7 P HA -0.042 nan 4.420 nan 0.000 0.262 7 P C -0.118 177.189 177.300 0.013 0.000 1.182 7 P CA 0.632 63.747 63.100 0.024 0.000 0.761 7 P CB 0.703 32.413 31.700 0.017 0.000 0.795 8 A N 2.594 125.412 122.820 -0.003 0.000 1.858 8 A HA -0.031 4.289 4.320 0.000 0.000 0.216 8 A C 1.175 178.746 177.584 -0.021 0.000 1.190 8 A CA 1.647 53.677 52.037 -0.012 0.000 0.617 8 A CB -0.443 18.547 19.000 -0.016 0.000 0.827 8 A HN 0.542 nan 8.150 nan 0.000 0.443 9 S N -1.678 114.001 115.700 -0.035 0.000 2.547 9 S HA 0.572 5.042 4.470 0.000 0.000 0.281 9 S C -0.928 173.636 174.600 -0.059 0.000 1.118 9 S CA 0.010 58.181 58.200 -0.049 0.000 0.947 9 S CB 1.566 64.720 63.200 -0.076 0.000 1.053 9 S HN 1.320 nan 8.310 nan 0.000 0.482 10 V N 1.647 121.529 119.914 -0.054 0.000 3.049 10 V HA 1.011 5.131 4.120 0.000 0.000 0.309 10 V C -0.664 175.388 176.094 -0.071 0.000 1.148 10 V CA -0.675 61.586 62.300 -0.065 0.000 0.990 10 V CB 1.559 33.349 31.823 -0.056 0.000 1.039 10 V HN 1.028 nan 8.190 nan 0.000 0.430 11 S N 1.337 116.986 115.700 -0.084 0.000 2.570 11 S HA 1.029 5.499 4.470 0.000 0.000 0.286 11 S C -0.183 174.380 174.600 -0.062 0.000 1.099 11 S CA -0.160 57.992 58.200 -0.081 0.000 0.913 11 S CB 1.703 64.828 63.200 -0.125 0.000 1.085 11 S HN 2.196 nan 8.310 nan 0.000 0.480 12 G N 0.370 109.146 108.800 -0.041 0.000 2.692 12 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 12 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 12 G C -1.314 173.583 174.900 -0.005 0.000 1.423 12 G CA -0.749 44.331 45.100 -0.033 0.000 0.843 12 G HN 0.787 nan 8.290 nan 0.000 0.486 13 S N 0.830 116.529 115.700 -0.002 0.000 2.608 13 S HA 0.655 5.125 4.470 0.000 0.000 0.291 13 S C -2.559 172.045 174.600 0.007 0.000 1.146 13 S CA -0.984 57.226 58.200 0.017 0.000 1.043 13 S CB 1.874 65.085 63.200 0.019 0.000 1.037 13 S HN 0.411 nan 8.310 nan 0.000 0.520 14 P HA 0.120 nan 4.420 nan 0.000 0.261 14 P C 0.986 178.282 177.300 -0.006 0.000 1.173 14 P CA 1.346 64.452 63.100 0.009 0.000 0.760 14 P CB 0.076 31.789 31.700 0.021 0.000 0.783 15 G N 1.694 110.482 108.800 -0.021 0.000 2.268 15 G HA2 -0.243 3.717 3.960 0.000 0.000 0.240 15 G HA3 -0.243 3.717 3.960 0.000 0.000 0.240 15 G C 0.287 175.161 174.900 -0.043 0.000 1.010 15 G CA -0.180 44.902 45.100 -0.030 0.000 0.618 15 G HN 0.567 nan 8.290 nan 0.000 0.516 16 Q N 0.337 120.111 119.800 -0.044 0.000 2.272 16 Q HA 0.670 5.010 4.340 0.000 0.000 0.192 16 Q C -0.079 175.872 176.000 -0.082 0.000 1.059 16 Q CA 0.156 55.927 55.803 -0.054 0.000 1.084 16 Q CB 0.826 29.537 28.738 -0.045 0.000 1.139 16 Q HN 0.281 nan 8.270 nan 0.000 0.593 17 S N -0.052 115.595 115.700 -0.088 0.000 2.532 17 S HA 0.670 5.140 4.470 0.000 0.000 0.301 17 S C -1.108 173.422 174.600 -0.118 0.000 1.083 17 S CA -0.566 57.564 58.200 -0.118 0.000 1.025 17 S CB 1.283 64.416 63.200 -0.111 0.000 1.056 17 S HN 0.429 nan 8.310 nan 0.000 0.494 18 I N 1.418 121.897 120.570 -0.151 0.000 2.769 18 I HA 0.601 4.771 4.170 0.000 0.000 0.298 18 I C -1.111 174.898 176.117 -0.181 0.000 1.128 18 I CA 0.071 61.283 61.300 -0.147 0.000 1.031 18 I CB 2.327 40.240 38.000 -0.145 0.000 1.235 18 I HN 0.597 nan 8.210 nan 0.000 0.423 19 T N 7.276 121.737 114.554 -0.156 0.000 2.881 19 T HA 0.673 5.023 4.350 0.000 0.000 0.290 19 T C -0.621 173.989 174.700 -0.150 0.000 1.000 19 T CA -0.245 61.749 62.100 -0.176 0.000 0.978 19 T CB 0.978 69.766 68.868 -0.133 0.000 0.997 19 T HN 0.356 nan 8.240 nan 0.000 0.443 20 I N 1.932 122.380 120.570 -0.203 0.000 2.474 20 I HA 0.510 4.680 4.170 0.000 0.000 0.294 20 I C 0.225 176.342 176.117 0.000 0.000 1.005 20 I CA -0.655 60.587 61.300 -0.098 0.000 1.113 20 I CB 2.091 40.032 38.000 -0.099 0.000 1.289 20 I HN 0.487 nan 8.210 nan 0.000 0.436 21 S N 3.372 119.149 115.700 0.129 0.000 2.638 21 S HA 0.526 4.996 4.470 0.000 0.000 0.298 21 S C -1.086 173.698 174.600 0.308 0.000 1.111 21 S CA -0.551 57.776 58.200 0.211 0.000 1.027 21 S CB 1.994 65.258 63.200 0.107 0.000 1.064 21 S HN 0.714 nan 8.310 nan 0.000 0.525 22 c N 2.481 121.252 118.600 0.285 0.000 2.397 22 c HA 0.688 5.258 4.570 0.000 0.000 0.325 22 c C -0.255 173.894 174.090 0.098 0.000 1.201 22 c CA -0.262 56.164 56.329 0.162 0.000 1.377 22 c CB 0.048 42.613 42.510 0.092 0.000 2.038 22 c HN 0.858 nan 8.230 nan 0.000 0.457 23 T N 4.735 119.326 114.554 0.062 0.000 2.771 23 T HA 0.728 5.078 4.350 0.000 0.000 0.281 23 T C 0.463 175.180 174.700 0.029 0.000 0.982 23 T CA 0.008 62.135 62.100 0.046 0.000 0.978 23 T CB 1.448 70.341 68.868 0.040 0.000 0.930 23 T HN 1.029 nan 8.240 nan 0.000 0.447 24 G N 1.542 110.359 108.800 0.028 0.000 3.166 24 G HA2 0.807 4.767 3.960 0.000 0.000 0.267 24 G HA3 0.807 4.767 3.960 0.000 0.000 0.267 24 G C -0.471 174.443 174.900 0.023 0.000 1.256 24 G CA -0.461 44.652 45.100 0.022 0.000 0.859 24 G HN 0.826 nan 8.290 nan 0.000 0.590 25 T N -3.463 111.105 114.554 0.024 0.000 2.831 25 T HA 0.500 4.850 4.350 0.000 0.000 0.287 25 T C 1.557 176.268 174.700 0.018 0.000 1.070 25 T CA 0.792 62.903 62.100 0.019 0.000 1.010 25 T CB 1.218 70.096 68.868 0.017 0.000 1.264 25 T HN 1.188 nan 8.240 nan 0.000 0.532 26 S N 0.069 115.771 115.700 0.004 0.000 2.469 26 S HA -0.053 4.417 4.470 0.000 0.000 0.238 26 S C 1.830 176.416 174.600 -0.023 0.000 0.998 26 S CA 1.084 59.273 58.200 -0.018 0.000 0.957 26 S CB -0.880 62.305 63.200 -0.026 0.000 0.764 26 S HN 0.592 nan 8.310 nan 0.000 0.514 27 S N 1.895 117.605 115.700 0.017 0.000 2.470 27 S HA 0.070 4.540 4.470 0.000 0.000 0.225 27 S C 0.955 175.652 174.600 0.162 0.000 1.006 27 S CA 0.903 59.138 58.200 0.058 0.000 0.934 27 S CB -0.126 63.103 63.200 0.049 0.000 0.778 27 S HN 0.975 nan 8.310 nan 0.000 0.517 28 D N -0.606 119.877 120.400 0.137 0.000 3.100 28 D HA 0.139 4.779 4.640 0.000 0.000 0.197 28 D C 1.509 177.937 176.300 0.212 0.000 1.362 28 D CA -0.235 53.892 54.000 0.211 0.000 1.477 28 D CB -0.445 40.400 40.800 0.076 0.000 1.048 28 D HN -0.065 nan 8.370 nan 0.000 0.186 29 V N 0.980 120.957 119.914 0.105 0.000 2.317 29 V HA -0.164 3.956 4.120 0.000 0.000 0.251 29 V C 2.488 178.630 176.094 0.080 0.000 1.065 29 V CA 2.480 64.832 62.300 0.087 0.000 1.049 29 V CB -1.293 30.561 31.823 0.051 0.000 0.651 29 V HN 0.590 nan 8.190 nan 0.000 0.450 30 G N -0.311 108.516 108.800 0.046 0.000 2.403 30 G HA2 -0.062 3.898 3.960 0.000 0.000 0.216 30 G HA3 -0.062 3.898 3.960 0.000 0.000 0.216 30 G C 1.522 176.393 174.900 -0.049 0.000 1.154 30 G CA 0.707 45.810 45.100 0.006 0.000 0.784 30 G HN 0.625 nan 8.290 nan 0.000 0.538 31 G N -1.217 107.525 108.800 -0.097 0.000 2.679 31 G HA2 0.307 4.267 3.960 0.000 0.000 0.212 31 G HA3 0.307 4.267 3.960 0.000 0.000 0.212 31 G C 0.056 174.528 174.900 -0.713 0.000 1.137 31 G CA 0.230 45.092 45.100 -0.397 0.000 0.787 31 G HN 0.401 nan 8.290 nan 0.000 0.534 32 Y N -1.968 118.358 120.300 0.044 0.000 2.705 32 Y HA 0.380 4.930 4.550 0.000 0.000 0.332 32 Y C -0.824 175.090 175.900 0.023 0.000 1.221 32 Y CA -1.434 56.690 58.100 0.040 0.000 1.059 32 Y CB 1.341 39.852 38.460 0.084 0.000 1.298 32 Y HN -0.170 nan 8.280 nan 0.000 0.459 33 D N 2.030 122.546 120.400 0.194 0.000 3.068 33 D HA 0.316 4.956 4.640 0.000 0.000 0.327 33 D C -0.752 175.598 176.300 0.082 0.000 1.361 33 D CA 0.346 54.404 54.000 0.097 0.000 0.877 33 D CB 0.269 41.097 40.800 0.047 0.000 1.088 33 D HN 0.364 nan 8.370 nan 0.000 0.489 34 L N 1.049 122.341 121.223 0.116 0.000 2.783 34 L HA 0.302 4.642 4.340 0.000 0.000 0.265 34 L C -0.446 176.453 176.870 0.048 0.000 1.398 34 L CA -0.366 54.515 54.840 0.068 0.000 0.802 34 L CB 1.424 43.502 42.059 0.032 0.000 1.126 34 L HN -0.227 nan 8.230 nan 0.000 0.529 35 V N -0.237 119.699 119.914 0.036 0.000 2.472 35 V HA 0.533 4.653 4.120 0.000 0.000 0.290 35 V C 0.269 176.341 176.094 -0.038 0.000 1.037 35 V CA -0.130 62.157 62.300 -0.022 0.000 0.908 35 V CB 2.003 33.850 31.823 0.039 0.000 0.985 35 V HN 0.454 nan 8.190 nan 0.000 0.454 36 S N 2.420 118.001 115.700 -0.198 0.000 2.599 36 S HA 0.724 5.194 4.470 0.000 0.000 0.287 36 S C -1.672 172.623 174.600 -0.508 0.000 1.105 36 S CA -0.607 57.442 58.200 -0.251 0.000 0.899 36 S CB 1.721 64.705 63.200 -0.360 0.000 1.100 36 S HN 0.630 nan 8.310 nan 0.000 0.482 37 W N 1.177 122.285 121.300 -0.321 0.000 2.883 37 W HA 0.629 5.289 4.660 0.000 0.000 0.335 37 W C -1.490 174.862 176.519 -0.278 0.000 1.083 37 W CA -0.504 56.765 57.345 -0.126 0.000 1.233 37 W CB 0.984 30.474 29.460 0.049 0.000 1.412 37 W HN 0.582 nan 8.180 nan 0.000 0.490 38 Y N 1.082 121.621 120.300 0.399 0.000 2.462 38 Y HA 0.412 4.962 4.550 0.000 0.000 0.346 38 Y C -0.015 176.042 175.900 0.262 0.000 0.976 38 Y CA -1.424 56.837 58.100 0.267 0.000 1.044 38 Y CB 1.958 40.530 38.460 0.187 0.000 1.230 38 Y HN 0.304 nan 8.280 nan 0.000 0.455 39 Q N 3.533 123.466 119.800 0.221 0.000 2.271 39 Q HA 0.296 4.636 4.340 0.000 0.000 0.258 39 Q C -1.598 174.364 176.000 -0.063 0.000 0.936 39 Q CA -0.577 55.146 55.803 -0.134 0.000 0.909 39 Q CB 1.102 29.738 28.738 -0.171 0.000 1.253 39 Q HN 0.908 nan 8.270 nan 0.000 0.440 40 H N 4.242 123.118 119.070 -0.324 0.000 3.018 40 H HA 0.248 4.804 4.556 0.000 0.000 0.334 40 H C -1.285 173.886 175.328 -0.262 0.000 0.983 40 H CA -0.715 55.226 56.048 -0.178 0.000 1.363 40 H CB 0.918 30.690 29.762 0.017 0.000 1.668 40 H HN 0.739 nan 8.280 nan 0.000 0.513 41 H N 5.464 124.333 119.070 -0.335 0.000 2.517 41 H HA 0.181 4.737 4.556 0.000 0.000 0.317 41 H C -2.326 172.657 175.328 -0.575 0.000 1.080 41 H CA -1.874 53.982 56.048 -0.320 0.000 1.301 41 H CB 1.447 31.129 29.762 -0.133 0.000 1.425 41 H HN 0.472 nan 8.280 nan 0.000 0.471 42 P HA -0.061 nan 4.420 nan 0.000 0.261 42 P C 1.071 178.306 177.300 -0.108 0.000 1.173 42 P CA 1.514 64.454 63.100 -0.266 0.000 0.760 42 P CB 0.511 32.166 31.700 -0.075 0.000 0.783 43 G N 1.755 110.540 108.800 -0.025 0.000 2.284 43 G HA2 -0.154 3.806 3.960 0.000 0.000 0.230 43 G HA3 -0.154 3.806 3.960 0.000 0.000 0.230 43 G C 0.590 175.530 174.900 0.067 0.000 1.021 43 G CA -0.126 44.993 45.100 0.032 0.000 0.619 43 G HN 0.894 nan 8.290 nan 0.000 0.510 44 G N 0.026 108.869 108.800 0.071 0.000 2.531 44 G HA2 0.796 4.756 3.960 0.000 0.000 0.313 44 G HA3 0.796 4.756 3.960 0.000 0.000 0.313 44 G C 0.245 175.296 174.900 0.250 0.000 1.238 44 G CA 0.380 45.558 45.100 0.130 0.000 0.994 44 G HN 1.477 nan 8.290 nan 0.000 0.493 45 A N 0.166 123.088 122.820 0.170 0.000 2.340 45 A HA 0.684 5.004 4.320 0.000 0.000 0.268 45 A C -2.191 175.487 177.584 0.156 0.000 1.100 45 A CA -1.021 51.083 52.037 0.111 0.000 0.803 45 A CB 0.193 19.222 19.000 0.050 0.000 1.043 45 A HN 0.445 nan 8.150 nan 0.000 0.488 46 P HA 0.259 nan 4.420 nan 0.000 0.271 46 P C -0.679 176.676 177.300 0.091 0.000 1.216 46 P CA -0.068 63.031 63.100 -0.001 0.000 0.776 46 P CB 0.514 32.070 31.700 -0.240 0.000 0.881 47 K N 2.910 123.394 120.400 0.141 0.000 2.376 47 K HA 0.397 4.717 4.320 0.000 0.000 0.257 47 K C -1.023 175.671 176.600 0.157 0.000 0.939 47 K CA -0.997 55.361 56.287 0.118 0.000 0.809 47 K CB 0.847 33.388 32.500 0.070 0.000 1.121 47 K HN 0.265 nan 8.250 nan 0.000 0.425 48 L N 7.170 128.469 121.223 0.128 0.000 2.361 48 L HA 0.208 4.548 4.340 0.000 0.000 0.278 48 L C 0.438 177.298 176.870 -0.018 0.000 1.113 48 L CA 0.552 55.408 54.840 0.026 0.000 0.849 48 L CB 0.452 42.503 42.059 -0.013 0.000 1.155 48 L HN 0.818 nan 8.230 nan 0.000 0.452 49 I N 2.532 123.088 120.570 -0.023 0.000 4.312 49 I HA 0.404 4.574 4.170 0.000 0.000 0.324 49 I C -0.175 175.987 176.117 0.076 0.000 1.298 49 I CA -0.035 61.249 61.300 -0.027 0.000 1.231 49 I CB 0.567 38.470 38.000 -0.162 0.000 1.152 49 I HN 0.272 nan 8.210 nan 0.000 0.421 50 I N 1.941 122.591 120.570 0.134 0.000 2.656 50 I HA 0.436 4.606 4.170 0.000 0.000 0.292 50 I C -1.349 174.913 176.117 0.242 0.000 1.144 50 I CA -0.683 60.747 61.300 0.217 0.000 1.038 50 I CB 2.135 40.301 38.000 0.277 0.000 1.244 50 I HN 0.246 nan 8.210 nan 0.000 0.420 51 Y N 1.901 122.210 120.300 0.015 0.000 2.597 51 Y HA 0.578 5.128 4.550 0.000 0.000 0.340 51 Y C -0.266 175.643 175.900 0.015 0.000 1.097 51 Y CA -1.098 56.991 58.100 -0.018 0.000 1.037 51 Y CB 1.479 39.914 38.460 -0.042 0.000 1.305 51 Y HN 0.678 nan 8.280 nan 0.000 0.463 52 E N 2.092 122.277 120.200 -0.024 0.000 2.271 52 E HA -0.235 4.115 4.350 0.000 0.000 0.223 52 E C 0.382 176.937 176.600 -0.076 0.000 1.223 52 E CA 0.627 56.968 56.400 -0.099 0.000 0.704 52 E CB -1.486 28.057 29.700 -0.261 0.000 1.194 52 E HN 0.892 nan 8.360 nan 0.000 0.375 53 V N -2.715 117.210 119.914 0.018 0.000 0.572 53 V HA -0.504 3.616 4.120 0.000 0.000 0.092 53 V C 1.936 178.067 176.094 0.061 0.000 1.935 53 V CA 3.087 65.430 62.300 0.072 0.000 3.442 53 V CB -1.852 30.000 31.823 0.049 0.000 0.733 53 V HN 0.790 nan 8.190 nan 0.000 0.760 54 T N -3.454 111.086 114.554 -0.023 0.000 2.985 54 T HA 0.245 4.595 4.350 0.000 0.000 0.254 54 T C 0.489 175.135 174.700 -0.089 0.000 1.021 54 T CA 0.644 62.722 62.100 -0.035 0.000 0.957 54 T CB -0.019 68.827 68.868 -0.037 0.000 1.047 54 T HN 0.478 nan 8.240 nan 0.000 0.511 55 N N 2.460 121.025 118.700 -0.225 0.000 2.479 55 N HA 0.222 4.962 4.740 0.000 0.000 0.257 55 N C -0.503 174.903 175.510 -0.174 0.000 1.232 55 N CA -0.046 52.788 53.050 -0.358 0.000 0.920 55 N CB 0.783 38.724 38.487 -0.909 0.000 1.105 55 N HN 0.423 nan 8.380 nan 0.000 0.444 56 R N 3.146 123.640 120.500 -0.010 0.000 2.451 56 R HA 0.402 4.742 4.340 0.000 0.000 0.307 56 R C -2.468 173.974 176.300 0.236 0.000 0.965 56 R CA -1.474 54.711 56.100 0.142 0.000 0.865 56 R CB 1.372 31.730 30.300 0.096 0.000 1.174 56 R HN 0.449 nan 8.270 nan 0.000 0.455 57 P HA 0.011 nan 4.420 nan 0.000 0.272 57 P C -0.492 176.872 177.300 0.107 0.000 1.230 57 P CA -0.173 63.045 63.100 0.197 0.000 0.788 57 P CB 0.879 32.610 31.700 0.052 0.000 0.949 58 S N -0.144 115.603 115.700 0.079 0.000 2.566 58 S HA 0.304 4.774 4.470 0.000 0.000 0.280 58 S C 1.427 176.055 174.600 0.046 0.000 1.343 58 S CA 0.369 58.604 58.200 0.059 0.000 1.036 58 S CB -0.404 62.823 63.200 0.046 0.000 0.866 58 S HN 1.020 nan 8.310 nan 0.000 0.526 59 G N 0.131 108.959 108.800 0.048 0.000 2.284 59 G HA2 -0.259 3.701 3.960 0.000 0.000 0.247 59 G HA3 -0.259 3.701 3.960 0.000 0.000 0.247 59 G C 0.085 175.016 174.900 0.053 0.000 1.012 59 G CA 0.010 45.137 45.100 0.045 0.000 0.618 59 G HN 1.224 nan 8.290 nan 0.000 0.521 60 V N 2.329 122.275 119.914 0.054 0.000 2.432 60 V HA 0.575 4.695 4.120 0.000 0.000 0.271 60 V C 1.288 177.465 176.094 0.138 0.000 1.046 60 V CA 0.378 62.711 62.300 0.054 0.000 0.945 60 V CB 1.284 33.115 31.823 0.012 0.000 0.992 60 V HN 0.725 nan 8.190 nan 0.000 0.471 61 S N 3.534 119.371 115.700 0.228 0.000 2.559 61 S HA -0.067 4.403 4.470 0.000 0.000 0.282 61 S C 1.408 176.165 174.600 0.262 0.000 1.336 61 S CA 0.208 58.565 58.200 0.263 0.000 1.037 61 S CB 0.345 63.743 63.200 0.329 0.000 0.853 61 S HN 0.959 nan 8.310 nan 0.000 0.523 62 D N 3.621 124.102 120.400 0.134 0.000 2.371 62 D HA -0.114 4.526 4.640 0.000 0.000 0.221 62 D C 1.363 177.678 176.300 0.025 0.000 0.986 62 D CA 0.520 54.568 54.000 0.080 0.000 0.899 62 D CB -0.161 40.661 40.800 0.037 0.000 0.902 62 D HN 0.614 nan 8.370 nan 0.000 0.530 63 R N -0.561 119.924 120.500 -0.025 0.000 2.237 63 R HA 0.054 4.394 4.340 0.000 0.000 0.219 63 R C 0.159 176.203 176.300 -0.426 0.000 1.080 63 R CA 0.390 56.334 56.100 -0.260 0.000 0.995 63 R CB -0.122 29.937 30.300 -0.401 0.000 0.875 63 R HN 0.186 nan 8.270 nan 0.000 0.462 64 F N 0.462 120.387 119.950 -0.042 0.000 2.422 64 F HA 0.281 4.808 4.527 0.000 0.000 0.333 64 F C 0.416 176.167 175.800 -0.082 0.000 1.095 64 F CA -0.603 57.352 58.000 -0.075 0.000 1.038 64 F CB 1.769 40.755 39.000 -0.023 0.000 1.156 64 F HN -0.159 nan 8.300 nan 0.000 0.483 65 S N 0.418 116.126 115.700 0.012 0.000 2.552 65 S HA 0.855 5.325 4.470 0.000 0.000 0.272 65 S C -0.798 173.729 174.600 -0.121 0.000 1.150 65 S CA -0.955 57.225 58.200 -0.034 0.000 0.849 65 S CB 1.435 64.604 63.200 -0.051 0.000 1.113 65 S HN 0.980 nan 8.310 nan 0.000 0.458 66 G N 0.130 108.884 108.800 -0.076 0.000 2.630 66 G HA2 0.882 4.842 3.960 0.000 0.000 0.296 66 G HA3 0.882 4.842 3.960 0.000 0.000 0.296 66 G C -0.764 174.127 174.900 -0.014 0.000 1.285 66 G CA -0.426 44.624 45.100 -0.084 0.000 0.958 66 G HN 1.868 nan 8.290 nan 0.000 0.479 67 S N -1.041 114.677 115.700 0.030 0.000 2.611 67 S HA 0.749 5.219 4.470 0.000 0.000 0.270 67 S C -1.125 173.522 174.600 0.078 0.000 1.131 67 S CA -0.801 57.420 58.200 0.036 0.000 0.826 67 S CB 1.918 65.117 63.200 -0.002 0.000 1.095 67 S HN 1.339 nan 8.310 nan 0.000 0.461 68 K N -0.512 119.925 120.400 0.062 0.000 2.522 68 K HA 0.853 5.173 4.320 0.000 0.000 0.275 68 K C -1.406 175.219 176.600 0.042 0.000 1.006 68 K CA -0.774 55.556 56.287 0.071 0.000 0.890 68 K CB 1.905 34.456 32.500 0.084 0.000 1.475 68 K HN 0.646 nan 8.250 nan 0.000 0.441 69 S N 0.056 115.780 115.700 0.040 0.000 2.680 69 S HA 0.548 5.019 4.470 0.000 0.000 0.262 69 S C 0.161 174.776 174.600 0.024 0.000 1.138 69 S CA 0.405 58.620 58.200 0.024 0.000 1.072 69 S CB 0.420 63.631 63.200 0.018 0.000 1.097 69 S HN 1.330 nan 8.310 nan 0.000 0.468 70 G N 5.056 113.867 108.800 0.018 0.000 2.574 70 G HA2 -0.324 3.636 3.960 0.000 0.000 0.301 70 G HA3 -0.324 3.636 3.960 0.000 0.000 0.301 70 G C 0.426 175.339 174.900 0.021 0.000 1.166 70 G CA 0.670 45.779 45.100 0.014 0.000 0.971 70 G HN 0.722 nan 8.290 nan 0.000 0.542 71 N N 0.767 119.481 118.700 0.023 0.000 2.230 71 N HA 0.278 5.018 4.740 0.000 0.000 0.202 71 N C -0.388 175.147 175.510 0.041 0.000 1.119 71 N CA 0.395 53.463 53.050 0.029 0.000 0.851 71 N CB 0.572 39.072 38.487 0.022 0.000 0.990 71 N HN 0.380 nan 8.380 nan 0.000 0.497 72 T N 0.790 115.373 114.554 0.049 0.000 2.792 72 T HA 0.574 4.924 4.350 0.000 0.000 0.280 72 T C -0.392 174.366 174.700 0.095 0.000 0.990 72 T CA -0.544 61.596 62.100 0.068 0.000 0.960 72 T CB 1.883 70.785 68.868 0.058 0.000 0.939 72 T HN 0.054 nan 8.240 nan 0.000 0.439 73 A N 2.683 125.592 122.820 0.147 0.000 2.299 73 A HA 0.917 5.237 4.320 0.000 0.000 0.332 73 A C -0.237 177.535 177.584 0.313 0.000 1.131 73 A CA -0.641 51.532 52.037 0.227 0.000 0.844 73 A CB 1.108 20.269 19.000 0.268 0.000 1.251 73 A HN 0.711 nan 8.150 nan 0.000 0.486 74 S N -0.526 115.336 115.700 0.270 0.000 2.536 74 S HA 0.562 5.032 4.470 0.000 0.000 0.271 74 S C -1.404 173.012 174.600 -0.307 0.000 1.134 74 S CA -0.422 57.815 58.200 0.062 0.000 0.897 74 S CB 1.492 64.681 63.200 -0.018 0.000 1.094 74 S HN 0.924 nan 8.310 nan 0.000 0.473 75 L N 2.319 123.059 121.223 -0.805 0.000 2.334 75 L HA 0.825 5.165 4.340 0.000 0.000 0.276 75 L C -0.742 175.791 176.870 -0.562 0.000 1.014 75 L CA 0.362 54.561 54.840 -1.068 0.000 0.815 75 L CB 1.772 42.710 42.059 -1.868 0.000 1.268 75 L HN 0.665 nan 8.230 nan 0.000 0.428 76 T N 6.139 120.451 114.554 -0.403 0.000 2.879 76 T HA 0.615 4.965 4.350 0.000 0.000 0.290 76 T C -0.509 174.008 174.700 -0.305 0.000 0.993 76 T CA -0.160 61.763 62.100 -0.295 0.000 0.975 76 T CB 0.887 69.629 68.868 -0.209 0.000 0.981 76 T HN 0.441 nan 8.240 nan 0.000 0.439 77 I N 3.296 123.664 120.570 -0.336 0.000 2.389 77 I HA 0.481 4.651 4.170 0.000 0.000 0.288 77 I C 0.438 176.356 176.117 -0.333 0.000 0.999 77 I CA -0.755 60.278 61.300 -0.445 0.000 1.129 77 I CB 1.706 39.417 38.000 -0.482 0.000 1.288 77 I HN 0.638 nan 8.210 nan 0.000 0.444 78 S N 3.251 118.755 115.700 -0.328 0.000 2.621 78 S HA 0.757 5.227 4.470 0.000 0.000 0.302 78 S C 0.525 175.004 174.600 -0.202 0.000 1.093 78 S CA -0.209 57.862 58.200 -0.216 0.000 1.017 78 S CB 1.794 64.895 63.200 -0.165 0.000 1.077 78 S HN 1.183 nan 8.310 nan 0.000 0.517 79 G N 1.192 109.912 108.800 -0.133 0.000 2.372 79 G HA2 -0.198 3.762 3.960 0.000 0.000 0.297 79 G HA3 -0.198 3.762 3.960 0.000 0.000 0.297 79 G C -0.153 174.684 174.900 -0.106 0.000 1.005 79 G CA 0.136 45.176 45.100 -0.100 0.000 1.173 79 G HN 0.840 nan 8.290 nan 0.000 0.511 80 L N -0.244 120.920 121.223 -0.099 0.000 2.499 80 L HA 0.349 4.689 4.340 0.000 0.000 0.281 80 L C 1.086 177.942 176.870 -0.023 0.000 1.234 80 L CA 0.556 55.351 54.840 -0.075 0.000 0.839 80 L CB 0.540 42.565 42.059 -0.057 0.000 1.104 80 L HN 0.757 nan 8.230 nan 0.000 0.500 81 Q N 1.616 121.423 119.800 0.012 0.000 2.462 81 Q HA 0.536 4.876 4.340 0.000 0.000 0.285 81 Q C 0.158 176.204 176.000 0.077 0.000 1.035 81 Q CA -0.388 55.440 55.803 0.042 0.000 0.799 81 Q CB 1.687 30.453 28.738 0.046 0.000 1.452 81 Q HN 0.540 nan 8.270 nan 0.000 0.404 82 A N 1.383 124.249 122.820 0.076 0.000 1.929 82 A HA -0.345 3.975 4.320 0.000 0.000 0.221 82 A C 1.643 179.301 177.584 0.123 0.000 1.211 82 A CA 2.511 54.604 52.037 0.092 0.000 0.657 82 A CB -0.859 18.184 19.000 0.072 0.000 0.827 82 A HN 0.874 nan 8.150 nan 0.000 0.462 83 E N 0.367 120.642 120.200 0.124 0.000 2.209 83 E HA -0.146 4.204 4.350 0.000 0.000 0.196 83 E C 1.320 178.095 176.600 0.292 0.000 0.993 83 E CA 1.192 57.688 56.400 0.160 0.000 0.819 83 E CB -0.257 29.524 29.700 0.134 0.000 0.745 83 E HN 0.618 nan 8.360 nan 0.000 0.477 84 D N 0.763 121.333 120.400 0.283 0.000 2.350 84 D HA -0.116 4.524 4.640 0.000 0.000 0.216 84 D C 0.222 176.770 176.300 0.415 0.000 0.968 84 D CA 0.446 54.680 54.000 0.390 0.000 0.894 84 D CB -0.194 40.760 40.800 0.258 0.000 0.909 84 D HN 0.308 nan 8.370 nan 0.000 0.520 85 E N 0.430 120.816 120.200 0.310 0.000 2.328 85 E HA 0.290 4.640 4.350 0.000 0.000 0.265 85 E C -0.496 176.269 176.600 0.275 0.000 1.057 85 E CA -0.285 56.277 56.400 0.270 0.000 0.916 85 E CB 0.297 30.116 29.700 0.199 0.000 0.993 85 E HN 0.131 nan 8.360 nan 0.000 0.446 86 A N 4.527 127.457 122.820 0.184 0.000 2.410 86 A HA 0.261 4.581 4.320 0.000 0.000 0.300 86 A C -1.642 175.862 177.584 -0.134 0.000 1.077 86 A CA -0.939 51.045 52.037 -0.089 0.000 0.610 86 A CB 0.910 19.549 19.000 -0.602 0.000 1.371 86 A HN 0.575 nan 8.150 nan 0.000 0.510 87 D N 0.319 120.577 120.400 -0.236 0.000 2.210 87 D HA 0.572 5.212 4.640 0.000 0.000 0.249 87 D C -1.400 174.722 176.300 -0.297 0.000 1.078 87 D CA 0.898 54.815 54.000 -0.138 0.000 0.875 87 D CB 0.861 41.680 40.800 0.032 0.000 1.175 87 D HN 0.357 nan 8.370 nan 0.000 0.440 88 Y N 1.004 121.269 120.300 -0.060 0.000 2.409 88 Y HA 0.381 4.931 4.550 0.000 0.000 0.343 88 Y C -0.429 175.472 175.900 0.001 0.000 0.973 88 Y CA -0.786 57.400 58.100 0.143 0.000 1.064 88 Y CB 1.436 40.036 38.460 0.234 0.000 1.207 88 Y HN 0.272 nan 8.280 nan 0.000 0.452 89 Y N 1.051 121.637 120.300 0.476 0.000 2.570 89 Y HA 0.654 5.204 4.550 0.000 0.000 0.345 89 Y C 0.002 175.994 175.900 0.154 0.000 1.014 89 Y CA -1.170 57.122 58.100 0.321 0.000 1.063 89 Y CB 1.710 40.330 38.460 0.267 0.000 1.272 89 Y HN 0.753 nan 8.280 nan 0.000 0.477 90 c N -0.266 118.258 118.600 -0.127 0.000 2.913 90 c HA 1.000 5.570 4.570 0.000 0.000 0.322 90 c C -0.372 173.525 174.090 -0.321 0.000 1.292 90 c CA -0.801 55.044 56.329 -0.807 0.000 1.649 90 c CB 1.112 42.610 42.510 -1.687 0.000 2.139 90 c HN 0.988 nan 8.230 nan 0.000 0.475 91 S N 0.041 115.473 115.700 -0.446 0.000 2.587 91 S HA 0.800 5.270 4.470 0.000 0.000 0.269 91 S C -1.034 173.347 174.600 -0.365 0.000 1.154 91 S CA -0.020 57.868 58.200 -0.521 0.000 0.824 91 S CB 1.176 63.799 63.200 -0.962 0.000 1.118 91 S HN 2.297 nan 8.310 nan 0.000 0.462 92 S N 0.116 115.628 115.700 -0.313 0.000 2.556 92 S HA 0.631 5.101 4.470 0.000 0.000 0.271 92 S C -1.339 173.182 174.600 -0.132 0.000 1.135 92 S CA -0.658 57.456 58.200 -0.143 0.000 0.858 92 S CB 1.100 64.266 63.200 -0.057 0.000 1.114 92 S HN 0.917 nan 8.310 nan 0.000 0.468 93 Y N 2.514 122.692 120.300 -0.203 0.000 2.385 93 Y HA 0.559 5.109 4.550 0.000 0.000 0.346 93 Y C 0.240 175.958 175.900 -0.303 0.000 1.270 93 Y CA 1.088 58.987 58.100 -0.335 0.000 1.472 93 Y CB 0.719 38.841 38.460 -0.564 0.000 1.354 93 Y HN 0.999 nan 8.280 nan 0.000 0.611 94 A N 1.633 123.954 122.820 -0.833 0.000 2.609 94 A HA 0.684 5.004 4.320 0.000 0.000 0.291 94 A C -1.285 176.152 177.584 -0.244 0.000 1.096 94 A CA -0.740 51.123 52.037 -0.290 0.000 0.684 94 A CB 0.860 19.741 19.000 -0.198 0.000 1.282 94 A HN 0.612 nan 8.150 nan 0.000 0.412 95 S N -0.249 115.514 115.700 0.105 0.000 2.578 95 S HA 0.875 5.345 4.470 0.000 0.000 0.283 95 S C 0.433 175.042 174.600 0.016 0.000 1.195 95 S CA 0.215 58.488 58.200 0.122 0.000 1.050 95 S CB 1.288 64.606 63.200 0.197 0.000 1.012 95 S HN 2.505 nan 8.310 nan 0.000 0.511 96 G N 1.359 110.162 108.800 0.005 0.000 2.483 96 G HA2 -0.087 3.873 3.960 0.000 0.000 0.521 96 G HA3 -0.087 3.873 3.960 0.000 0.000 0.521 96 G C 0.645 175.523 174.900 -0.037 0.000 1.278 96 G CA -0.008 45.085 45.100 -0.011 0.000 0.965 96 G HN 1.172 nan 8.290 nan 0.000 0.504 97 S N -1.368 114.315 115.700 -0.029 0.000 2.414 97 S HA -0.101 4.369 4.470 0.000 0.000 0.238 97 S C 1.497 176.064 174.600 -0.054 0.000 1.055 97 S CA 2.656 60.837 58.200 -0.032 0.000 1.174 97 S CB -0.803 62.383 63.200 -0.023 0.000 1.087 97 S HN 1.942 nan 8.310 nan 0.000 0.428 98 T N 3.024 117.538 114.554 -0.068 0.000 2.780 98 T HA 0.440 4.790 4.350 0.000 0.000 0.294 98 T C -1.927 172.664 174.700 -0.181 0.000 0.949 98 T CA -1.805 60.242 62.100 -0.088 0.000 1.074 98 T CB 1.111 69.947 68.868 -0.053 0.000 0.910 98 T HN 0.112 nan 8.240 nan 0.000 0.501 99 P HA -0.019 nan 4.420 nan 0.000 0.216 99 P C 0.091 177.030 177.300 -0.602 0.000 1.150 99 P CA 0.897 63.707 63.100 -0.484 0.000 0.837 99 P CB 0.270 31.827 31.700 -0.237 0.000 0.786 100 R N -0.342 119.996 120.500 -0.270 0.000 2.533 100 R HA 0.465 4.805 4.340 0.000 0.000 0.288 100 R C -1.238 174.985 176.300 -0.128 0.000 1.039 100 R CA -0.603 55.356 56.100 -0.236 0.000 0.909 100 R CB 1.007 31.216 30.300 -0.151 0.000 1.195 100 R HN -0.095 nan 8.270 nan 0.000 0.438 101 I N 4.551 124.998 120.570 -0.205 0.000 2.437 101 I HA 0.402 4.572 4.170 0.000 0.000 0.298 101 I C -0.588 175.390 176.117 -0.231 0.000 0.984 101 I CA -0.710 60.541 61.300 -0.082 0.000 1.214 101 I CB 1.358 39.320 38.000 -0.063 0.000 1.365 101 I HN 0.464 nan 8.210 nan 0.000 0.469 102 F N 1.873 121.791 119.950 -0.053 0.000 2.523 102 F HA 0.645 5.172 4.527 0.000 0.000 0.329 102 F C 0.955 176.755 175.800 0.001 0.000 1.061 102 F CA -0.533 57.446 58.000 -0.036 0.000 0.967 102 F CB 1.656 40.606 39.000 -0.083 0.000 1.218 102 F HN 0.400 nan 8.300 nan 0.000 0.480 103 G N -0.269 108.652 108.800 0.201 0.000 2.502 103 G HA2 0.411 4.371 3.960 0.000 0.000 0.305 103 G HA3 0.411 4.371 3.960 0.000 0.000 0.305 103 G C 0.806 175.850 174.900 0.240 0.000 1.190 103 G CA -0.397 44.790 45.100 0.144 0.000 0.933 103 G HN 0.913 nan 8.290 nan 0.000 0.503 104 G N -1.232 107.657 108.800 0.149 0.000 2.679 104 G HA2 0.460 4.420 3.960 0.000 0.000 0.212 104 G HA3 0.460 4.420 3.960 0.000 0.000 0.212 104 G C 1.027 175.980 174.900 0.088 0.000 1.137 104 G CA 0.968 46.158 45.100 0.149 0.000 0.787 104 G HN 1.947 nan 8.290 nan 0.000 0.534 105 G N -1.803 106.951 108.800 -0.077 0.000 2.712 105 G HA2 0.132 4.092 3.960 0.000 0.000 0.686 105 G HA3 0.132 4.092 3.960 0.000 0.000 0.686 105 G C -0.562 174.192 174.900 -0.244 0.000 1.321 105 G CA -0.328 44.410 45.100 -0.604 0.000 0.813 105 G HN 0.689 nan 8.290 nan 0.000 0.599 106 T N 0.909 115.347 114.554 -0.193 0.000 2.937 106 T HA 0.528 4.878 4.350 0.000 0.000 0.297 106 T C 0.283 175.000 174.700 0.027 0.000 0.991 106 T CA -0.644 61.446 62.100 -0.017 0.000 0.990 106 T CB 1.465 70.383 68.868 0.083 0.000 0.991 106 T HN 0.763 nan 8.240 nan 0.000 0.440 107 R N 3.173 123.678 120.500 0.009 0.000 2.248 107 R HA 0.484 4.824 4.340 0.000 0.000 0.328 107 R C -0.686 175.653 176.300 0.065 0.000 1.067 107 R CA -0.665 55.458 56.100 0.037 0.000 0.924 107 R CB 0.193 30.495 30.300 0.005 0.000 1.013 107 R HN 0.421 nan 8.270 nan 0.000 0.454 108 L N 4.143 125.454 121.223 0.146 0.000 2.275 108 L HA 0.393 4.733 4.340 0.000 0.000 0.288 108 L C -0.988 175.936 176.870 0.089 0.000 1.046 108 L CA 0.362 55.272 54.840 0.117 0.000 0.805 108 L CB 1.989 44.158 42.059 0.184 0.000 1.193 108 L HN 0.603 nan 8.230 nan 0.000 0.426 109 T N 4.855 119.422 114.554 0.022 0.000 2.791 109 T HA 0.420 4.770 4.350 0.000 0.000 0.288 109 T C -0.473 174.240 174.700 0.023 0.000 0.999 109 T CA -0.390 61.719 62.100 0.015 0.000 0.952 109 T CB 1.134 69.952 68.868 -0.084 0.000 0.938 109 T HN 0.339 nan 8.240 nan 0.000 0.444 110 V N 5.722 125.684 119.914 0.079 0.000 2.372 110 V HA 0.213 4.333 4.120 0.000 0.000 0.261 110 V C 0.627 176.799 176.094 0.129 0.000 1.055 110 V CA -0.751 61.597 62.300 0.081 0.000 0.930 110 V CB 0.030 31.907 31.823 0.091 0.000 1.031 110 V HN 0.791 nan 8.190 nan 0.000 0.479 111 L N 4.621 125.914 121.223 0.117 0.000 2.628 111 L HA 0.102 4.442 4.340 0.000 0.000 0.274 111 L C 1.417 178.420 176.870 0.223 0.000 1.209 111 L CA 0.675 55.649 54.840 0.223 0.000 0.930 111 L CB 0.034 42.189 42.059 0.159 0.000 1.183 111 L HN 0.792 nan 8.230 nan 0.000 0.492 112 G N 3.256 112.228 108.800 0.287 0.000 3.377 112 G HA2 0.279 4.239 3.960 0.000 0.000 0.257 112 G HA3 0.279 4.239 3.960 0.000 0.000 0.257 112 G C 0.037 174.957 174.900 0.034 0.000 1.038 112 G CA 0.039 45.213 45.100 0.123 0.000 0.809 112 G HN 0.702 nan 8.290 nan 0.000 0.526 113 Q N -0.916 118.921 119.800 0.062 0.000 2.687 113 Q HA 0.490 4.830 4.340 0.000 0.000 0.295 113 Q C -3.314 172.760 176.000 0.123 0.000 0.920 113 Q CA -1.696 54.092 55.803 -0.024 0.000 0.766 113 Q CB 0.853 29.442 28.738 -0.248 0.000 1.467 113 Q HN -0.102 nan 8.270 nan 0.000 0.415 114 P HA 0.137 nan 4.420 nan 0.000 0.271 114 P C -1.129 176.334 177.300 0.272 0.000 1.218 114 P CA -0.230 62.960 63.100 0.150 0.000 0.780 114 P CB 0.496 32.247 31.700 0.086 0.000 0.901 115 K N 1.173 121.740 120.400 0.279 0.000 2.382 115 K HA 0.468 4.788 4.320 0.000 0.000 0.275 115 K C -0.131 176.626 176.600 0.261 0.000 1.009 115 K CA -0.129 56.361 56.287 0.337 0.000 0.970 115 K CB 0.420 33.053 32.500 0.222 0.000 0.934 115 K HN 0.456 nan 8.250 nan 0.000 0.479 116 A N 2.087 125.081 122.820 0.290 0.000 2.291 116 A HA 0.587 4.907 4.320 0.000 0.000 0.311 116 A C -0.495 177.121 177.584 0.054 0.000 1.224 116 A CA -0.751 51.383 52.037 0.161 0.000 0.821 116 A CB 1.089 20.181 19.000 0.153 0.000 1.172 116 A HN 0.745 nan 8.150 nan 0.000 0.494 117 A N 4.657 127.494 122.820 0.029 0.000 2.425 117 A HA 0.624 4.945 4.320 0.000 0.000 0.249 117 A C -2.106 175.434 177.584 -0.074 0.000 1.084 117 A CA -1.185 50.823 52.037 -0.049 0.000 0.781 117 A CB -0.318 18.695 19.000 0.022 0.000 1.019 117 A HN 0.644 nan 8.150 nan 0.000 0.490 118 P HA 0.095 nan 4.420 nan 0.000 0.271 118 P C -0.334 176.968 177.300 0.003 0.000 1.216 118 P CA 0.049 63.128 63.100 -0.034 0.000 0.771 118 P CB 1.095 32.675 31.700 -0.201 0.000 0.864 119 S N 2.317 118.052 115.700 0.057 0.000 2.438 119 S HA 0.379 4.849 4.470 0.000 0.000 0.293 119 S C -0.382 174.241 174.600 0.037 0.000 1.141 119 S CA -0.570 57.652 58.200 0.037 0.000 1.080 119 S CB -0.072 63.157 63.200 0.048 0.000 0.978 119 S HN 0.204 nan 8.310 nan 0.000 0.479 120 V N 5.141 125.055 119.914 0.001 0.000 2.459 120 V HA 0.575 4.695 4.120 0.000 0.000 0.295 120 V C 0.003 176.081 176.094 -0.027 0.000 1.029 120 V CA -0.603 61.690 62.300 -0.012 0.000 0.874 120 V CB 1.995 33.785 31.823 -0.055 0.000 0.985 120 V HN 0.892 nan 8.190 nan 0.000 0.438 121 T N 5.655 120.200 114.554 -0.015 0.000 2.848 121 T HA 0.605 4.955 4.350 0.000 0.000 0.285 121 T C -1.049 173.582 174.700 -0.115 0.000 0.995 121 T CA -0.335 61.703 62.100 -0.102 0.000 0.970 121 T CB 1.579 70.380 68.868 -0.112 0.000 0.976 121 T HN 0.398 nan 8.240 nan 0.000 0.441 122 L N 3.789 124.886 121.223 -0.210 0.000 2.322 122 L HA 0.743 5.083 4.340 0.000 0.000 0.281 122 L C -1.667 175.068 176.870 -0.224 0.000 1.014 122 L CA -0.675 54.118 54.840 -0.079 0.000 0.815 122 L CB 0.569 42.630 42.059 0.003 0.000 1.247 122 L HN 0.558 nan 8.230 nan 0.000 0.421 123 F N 5.489 125.499 119.950 0.100 0.000 2.469 123 F HA 0.682 5.209 4.527 0.000 0.000 0.332 123 F C -1.972 173.859 175.800 0.052 0.000 1.103 123 F CA -1.733 56.311 58.000 0.074 0.000 0.979 123 F CB 1.337 40.369 39.000 0.052 0.000 1.137 123 F HN 0.425 nan 8.300 nan 0.000 0.463 124 P HA 0.360 nan 4.420 nan 0.000 0.280 124 P C -2.722 174.598 177.300 0.034 0.000 1.272 124 P CA -1.925 61.246 63.100 0.118 0.000 0.819 124 P CB 0.315 32.183 31.700 0.280 0.000 1.122 125 P HA 0.062 nan 4.420 nan 0.000 0.267 125 P C -0.129 177.198 177.300 0.044 0.000 1.205 125 P CA 0.206 63.228 63.100 -0.131 0.000 0.765 125 P CB 0.030 31.539 31.700 -0.319 0.000 0.828 126 S N 1.322 117.035 115.700 0.022 0.000 2.576 126 S HA 0.075 4.545 4.470 0.000 0.000 0.276 126 S C 1.493 176.131 174.600 0.063 0.000 1.339 126 S CA 0.104 58.335 58.200 0.052 0.000 1.039 126 S CB 0.541 63.752 63.200 0.019 0.000 0.902 126 S HN 0.478 nan 8.310 nan 0.000 0.516 127 S N 1.061 116.807 115.700 0.077 0.000 2.383 127 S HA -0.242 4.228 4.470 0.000 0.000 0.229 127 S C 1.619 176.248 174.600 0.049 0.000 1.030 127 S CA 1.178 59.423 58.200 0.076 0.000 1.002 127 S CB -0.852 62.389 63.200 0.068 0.000 0.829 127 S HN 0.891 nan 8.310 nan 0.000 0.467 128 E N 1.616 121.835 120.200 0.032 0.000 2.058 128 E HA -0.278 4.072 4.350 0.000 0.000 0.194 128 E C 2.262 178.866 176.600 0.007 0.000 0.997 128 E CA 1.538 57.947 56.400 0.016 0.000 0.801 128 E CB -0.289 29.415 29.700 0.006 0.000 0.746 128 E HN 0.833 nan 8.360 nan 0.000 0.450 129 E N 0.426 120.624 120.200 -0.002 0.000 2.106 129 E HA -0.197 4.153 4.350 0.000 0.000 0.192 129 E C 2.341 178.940 176.600 -0.002 0.000 0.984 129 E CA 0.802 57.190 56.400 -0.020 0.000 0.806 129 E CB -0.156 29.515 29.700 -0.048 0.000 0.750 129 E HN 0.345 nan 8.360 nan 0.000 0.458 130 L N 0.672 121.912 121.223 0.027 0.000 2.042 130 L HA -0.252 4.088 4.340 0.000 0.000 0.210 130 L C 2.856 179.755 176.870 0.048 0.000 1.076 130 L CA 1.641 56.517 54.840 0.060 0.000 0.749 130 L CB -0.502 41.626 42.059 0.115 0.000 0.893 130 L HN 0.275 nan 8.230 nan 0.000 0.432 131 Q N -0.181 119.641 119.800 0.037 0.000 2.045 131 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 131 Q C 2.079 178.091 176.000 0.019 0.000 0.991 131 Q CA 1.779 57.599 55.803 0.028 0.000 0.851 131 Q CB -0.370 28.381 28.738 0.021 0.000 0.911 131 Q HN 0.568 nan 8.270 nan 0.000 0.418 132 A N 1.231 124.056 122.820 0.008 0.000 2.276 132 A HA -0.120 4.200 4.320 0.000 0.000 0.205 132 A C 0.530 178.115 177.584 0.001 0.000 1.234 132 A CA 0.858 52.895 52.037 -0.000 0.000 0.797 132 A CB -0.841 18.152 19.000 -0.012 0.000 0.769 132 A HN 0.648 nan 8.150 nan 0.000 0.491 133 N N -1.792 116.916 118.700 0.013 0.000 2.747 133 N HA -0.166 4.574 4.740 0.000 0.000 0.249 133 N C -0.526 174.987 175.510 0.007 0.000 1.107 133 N CA 1.580 54.641 53.050 0.019 0.000 0.707 133 N CB -1.384 37.113 38.487 0.016 0.000 1.054 133 N HN 0.676 nan 8.380 nan 0.000 0.555 134 K N -0.355 120.041 120.400 -0.006 0.000 2.328 134 K HA 0.831 5.151 4.320 0.000 0.000 0.246 134 K C -1.125 175.442 176.600 -0.055 0.000 0.955 134 K CA -0.421 55.843 56.287 -0.037 0.000 0.817 134 K CB 1.948 34.414 32.500 -0.057 0.000 1.208 134 K HN 0.179 nan 8.250 nan 0.000 0.432 135 A N 1.604 124.359 122.820 -0.108 0.000 2.499 135 A HA 0.472 4.792 4.320 0.000 0.000 0.280 135 A C -1.103 176.309 177.584 -0.287 0.000 1.135 135 A CA -0.563 51.351 52.037 -0.204 0.000 0.744 135 A CB 1.156 20.044 19.000 -0.185 0.000 1.213 135 A HN 0.504 nan 8.150 nan 0.000 0.434 136 T N 2.827 117.202 114.554 -0.299 0.000 2.848 136 T HA 0.598 4.948 4.350 0.000 0.000 0.285 136 T C -0.814 173.707 174.700 -0.298 0.000 0.995 136 T CA -0.328 61.597 62.100 -0.291 0.000 0.970 136 T CB 1.023 69.749 68.868 -0.236 0.000 0.976 136 T HN 0.365 nan 8.240 nan 0.000 0.441 137 L N 3.051 124.078 121.223 -0.327 0.000 2.317 137 L HA 0.691 5.031 4.340 0.000 0.000 0.281 137 L C -0.368 176.534 176.870 0.053 0.000 1.024 137 L CA -0.651 54.079 54.840 -0.183 0.000 0.810 137 L CB 1.826 43.721 42.059 -0.274 0.000 1.240 137 L HN 0.406 nan 8.230 nan 0.000 0.427 138 V N 1.790 121.859 119.914 0.258 0.000 2.448 138 V HA 0.412 4.532 4.120 0.000 0.000 0.295 138 V C -0.723 175.678 176.094 0.511 0.000 1.025 138 V CA -0.631 61.889 62.300 0.367 0.000 0.859 138 V CB 1.878 33.809 31.823 0.182 0.000 0.988 138 V HN 0.875 nan 8.190 nan 0.000 0.431 139 c N 7.082 125.973 118.600 0.485 0.000 2.298 139 c HA 0.695 5.265 4.570 0.000 0.000 0.323 139 c C -0.361 173.858 174.090 0.215 0.000 1.284 139 c CA -0.572 55.911 56.329 0.257 0.000 1.577 139 c CB -0.245 42.234 42.510 -0.053 0.000 2.249 139 c HN 0.900 nan 8.230 nan 0.000 0.497 140 L N 6.344 127.693 121.223 0.210 0.000 2.307 140 L HA 0.668 5.008 4.340 0.000 0.000 0.284 140 L C -0.922 176.026 176.870 0.131 0.000 1.023 140 L CA -0.481 54.477 54.840 0.198 0.000 0.810 140 L CB 1.473 43.698 42.059 0.277 0.000 1.231 140 L HN 0.572 nan 8.230 nan 0.000 0.423 141 I N 3.137 123.801 120.570 0.156 0.000 2.418 141 I HA 0.412 4.582 4.170 0.000 0.000 0.287 141 I C -0.120 176.197 176.117 0.334 0.000 1.008 141 I CA 0.057 61.459 61.300 0.170 0.000 1.104 141 I CB 1.918 39.957 38.000 0.064 0.000 1.264 141 I HN 0.498 nan 8.210 nan 0.000 0.438 142 S N 2.751 118.629 115.700 0.297 0.000 2.667 142 S HA 0.594 5.064 4.470 0.000 0.000 0.292 142 S C -0.924 173.816 174.600 0.234 0.000 1.126 142 S CA -0.881 57.465 58.200 0.245 0.000 0.881 142 S CB 1.826 65.103 63.200 0.128 0.000 1.132 142 S HN 0.643 nan 8.310 nan 0.000 0.492 143 D N 0.939 121.373 120.400 0.056 0.000 2.890 143 D HA -0.151 4.489 4.640 0.000 0.000 0.226 143 D C -0.647 175.712 176.300 0.099 0.000 1.207 143 D CA 1.359 55.367 54.000 0.013 0.000 0.764 143 D CB -1.568 39.251 40.800 0.031 0.000 0.948 143 D HN 0.597 nan 8.370 nan 0.000 0.404 144 F N -0.669 119.317 119.950 0.059 0.000 2.576 144 F HA 0.729 5.256 4.527 0.000 0.000 0.313 144 F C -1.070 174.883 175.800 0.255 0.000 1.078 144 F CA -1.513 56.464 58.000 -0.039 0.000 0.921 144 F CB 1.708 40.527 39.000 -0.302 0.000 1.232 144 F HN -0.053 nan 8.300 nan 0.000 0.459 145 Y N 2.686 123.178 120.300 0.320 0.000 2.442 145 Y HA 0.610 5.160 4.550 0.000 0.000 0.330 145 Y C -3.145 173.024 175.900 0.449 0.000 1.100 145 Y CA -2.656 55.669 58.100 0.375 0.000 1.034 145 Y CB 2.539 41.141 38.460 0.236 0.000 1.285 145 Y HN 0.455 nan 8.280 nan 0.000 0.440 146 P HA 0.130 nan 4.420 nan 0.000 0.270 146 P C 0.024 177.346 177.300 0.036 0.000 1.227 146 P CA 0.394 63.206 63.100 -0.480 0.000 0.788 146 P CB 0.683 32.128 31.700 -0.424 0.000 0.926 147 G N 0.494 109.079 108.800 -0.358 0.000 3.284 147 G HA2 0.422 4.382 3.960 0.000 0.000 0.251 147 G HA3 0.422 4.382 3.960 0.000 0.000 0.251 147 G C -0.235 174.611 174.900 -0.091 0.000 0.913 147 G CA 0.145 44.836 45.100 -0.681 0.000 1.947 147 G HN 0.629 nan 8.290 nan 0.000 0.635 148 A N 0.129 123.050 122.820 0.168 0.000 2.427 148 A HA 0.821 5.141 4.320 0.000 0.000 0.298 148 A C -0.677 176.884 177.584 -0.040 0.000 1.036 148 A CA -0.452 51.606 52.037 0.035 0.000 0.701 148 A CB 1.912 20.869 19.000 -0.072 0.000 1.250 148 A HN 1.438 nan 8.150 nan 0.000 0.412 149 V N -0.839 119.010 119.914 -0.108 0.000 3.120 149 V HA 0.946 5.066 4.120 0.000 0.000 0.303 149 V C -0.451 175.570 176.094 -0.121 0.000 1.238 149 V CA -0.149 62.036 62.300 -0.191 0.000 1.008 149 V CB 1.421 32.990 31.823 -0.423 0.000 1.064 149 V HN 1.545 nan 8.190 nan 0.000 0.434 150 T N -0.086 114.399 114.554 -0.115 0.000 2.856 150 T HA 0.881 5.231 4.350 0.000 0.000 0.283 150 T C -0.680 173.959 174.700 -0.102 0.000 1.008 150 T CA -0.768 61.284 62.100 -0.081 0.000 0.997 150 T CB 1.661 70.492 68.868 -0.062 0.000 0.992 150 T HN 1.281 nan 8.240 nan 0.000 0.454 151 V N 1.124 120.986 119.914 -0.086 0.000 2.656 151 V HA 0.900 5.020 4.120 0.000 0.000 0.307 151 V C 0.023 176.051 176.094 -0.111 0.000 1.051 151 V CA -0.946 61.270 62.300 -0.140 0.000 0.893 151 V CB 1.295 33.035 31.823 -0.137 0.000 0.999 151 V HN 1.407 nan 8.190 nan 0.000 0.426 152 A N 3.057 125.760 122.820 -0.195 0.000 2.469 152 A HA 0.966 5.286 4.320 0.000 0.000 0.299 152 A C -2.073 175.384 177.584 -0.212 0.000 1.098 152 A CA -0.605 51.383 52.037 -0.081 0.000 0.737 152 A CB 1.518 20.502 19.000 -0.026 0.000 1.312 152 A HN 0.770 nan 8.150 nan 0.000 0.414 153 W N 0.395 121.700 121.300 0.007 0.000 2.761 153 W HA 0.731 5.391 4.660 0.000 0.000 0.340 153 W C -0.203 176.355 176.519 0.064 0.000 1.072 153 W CA -0.356 57.009 57.345 0.033 0.000 1.215 153 W CB 2.228 31.692 29.460 0.006 0.000 1.420 153 W HN 0.544 nan 8.180 nan 0.000 0.519 154 K N 1.376 121.984 120.400 0.348 0.000 2.435 154 K HA 0.841 5.161 4.320 0.000 0.000 0.251 154 K C -1.192 175.578 176.600 0.283 0.000 0.954 154 K CA -0.959 55.474 56.287 0.244 0.000 0.820 154 K CB 2.132 34.712 32.500 0.133 0.000 1.292 154 K HN 0.398 nan 8.250 nan 0.000 0.436 155 A N 2.323 125.219 122.820 0.126 0.000 2.323 155 A HA 0.419 4.739 4.320 0.000 0.000 0.305 155 A C -0.976 176.578 177.584 -0.051 0.000 1.275 155 A CA -0.480 51.464 52.037 -0.155 0.000 0.804 155 A CB 0.017 18.858 19.000 -0.266 0.000 1.152 155 A HN 0.816 nan 8.150 nan 0.000 0.487 156 D N 2.093 122.455 120.400 -0.064 0.000 2.704 156 D HA -0.168 4.472 4.640 0.000 0.000 0.232 156 D C 0.448 176.765 176.300 0.029 0.000 1.183 156 D CA 1.829 55.831 54.000 0.003 0.000 0.647 156 D CB -1.198 39.621 40.800 0.032 0.000 1.013 156 D HN 0.915 nan 8.370 nan 0.000 0.415 157 S N -1.829 113.891 115.700 0.034 0.000 3.576 157 S HA -0.171 4.299 4.470 0.000 0.000 0.294 157 S C -0.034 174.594 174.600 0.047 0.000 1.224 157 S CA 0.897 59.119 58.200 0.037 0.000 0.866 157 S CB -0.772 62.444 63.200 0.026 0.000 1.017 157 S HN 0.486 nan 8.310 nan 0.000 0.597 158 S N 1.683 117.420 115.700 0.062 0.000 2.572 158 S HA 0.571 5.041 4.470 0.000 0.000 0.274 158 S C -2.583 172.072 174.600 0.092 0.000 1.150 158 S CA -1.162 57.081 58.200 0.072 0.000 0.944 158 S CB 2.385 65.633 63.200 0.080 0.000 1.071 158 S HN 0.158 nan 8.310 nan 0.000 0.479 159 P HA 0.166 nan 4.420 nan 0.000 0.267 159 P C -1.048 176.318 177.300 0.111 0.000 1.201 159 P CA -0.111 63.047 63.100 0.096 0.000 0.775 159 P CB 0.445 32.187 31.700 0.070 0.000 0.854 160 V N 2.419 122.409 119.914 0.126 0.000 2.851 160 V HA 0.301 4.421 4.120 0.000 0.000 0.307 160 V C 0.656 176.799 176.094 0.082 0.000 1.129 160 V CA -0.416 61.947 62.300 0.104 0.000 0.932 160 V CB 2.117 34.014 31.823 0.123 0.000 1.024 160 V HN 0.560 nan 8.190 nan 0.000 0.426 161 K N 1.453 121.872 120.400 0.032 0.000 2.567 161 K HA 0.442 4.762 4.320 0.000 0.000 0.218 161 K C 0.576 177.157 176.600 -0.032 0.000 1.440 161 K CA 0.294 56.589 56.287 0.014 0.000 0.995 161 K CB 1.670 34.184 32.500 0.023 0.000 1.186 161 K HN 0.750 nan 8.250 nan 0.000 0.593 162 A N 0.975 123.771 122.820 -0.040 0.000 2.409 162 A HA 0.492 4.812 4.320 0.000 0.000 0.267 162 A C 1.045 178.560 177.584 -0.115 0.000 1.127 162 A CA 0.811 52.813 52.037 -0.058 0.000 0.795 162 A CB -0.279 18.701 19.000 -0.034 0.000 1.061 162 A HN 0.483 nan 8.150 nan 0.000 0.502 163 G N 1.165 109.897 108.800 -0.114 0.000 2.148 163 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 163 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 163 G C 0.118 174.865 174.900 -0.255 0.000 0.981 163 G CA 0.225 45.236 45.100 -0.148 0.000 0.670 163 G HN 1.394 nan 8.290 nan 0.000 0.528 164 V N 1.645 121.410 119.914 -0.248 0.000 2.320 164 V HA 0.475 4.595 4.120 0.000 0.000 0.265 164 V C -0.197 175.739 176.094 -0.263 0.000 1.048 164 V CA -0.527 61.596 62.300 -0.296 0.000 0.865 164 V CB 1.352 33.095 31.823 -0.134 0.000 1.043 164 V HN 0.287 nan 8.190 nan 0.000 0.474 165 E N 2.917 122.821 120.200 -0.494 0.000 2.176 165 E HA 0.560 4.910 4.350 0.000 0.000 0.267 165 E C -0.493 175.888 176.600 -0.366 0.000 0.893 165 E CA -0.349 55.752 56.400 -0.499 0.000 0.761 165 E CB 2.295 31.495 29.700 -0.833 0.000 1.133 165 E HN 0.544 nan 8.360 nan 0.000 0.409 166 T N 1.457 115.931 114.554 -0.132 0.000 2.861 166 T HA 0.383 4.733 4.350 0.000 0.000 0.287 166 T C 0.299 175.006 174.700 0.012 0.000 1.003 166 T CA -0.749 61.342 62.100 -0.016 0.000 0.977 166 T CB 1.527 70.416 68.868 0.036 0.000 0.996 166 T HN 0.519 nan 8.240 nan 0.000 0.448 167 T N 0.387 114.976 114.554 0.059 0.000 2.788 167 T HA 0.443 4.793 4.350 0.000 0.000 0.280 167 T C 0.271 175.026 174.700 0.091 0.000 0.984 167 T CA -0.571 61.577 62.100 0.080 0.000 0.972 167 T CB 0.410 69.343 68.868 0.108 0.000 1.039 167 T HN 0.419 nan 8.240 nan 0.000 0.530 168 T N 3.471 118.083 114.554 0.097 0.000 2.889 168 T HA 0.460 4.810 4.350 0.000 0.000 0.291 168 T C -2.220 172.574 174.700 0.157 0.000 0.995 168 T CA -0.847 61.318 62.100 0.108 0.000 1.092 168 T CB 0.858 69.781 68.868 0.092 0.000 0.954 168 T HN 0.619 nan 8.240 nan 0.000 0.506 169 P HA 0.210 nan 4.420 nan 0.000 0.271 169 P C -0.782 176.692 177.300 0.290 0.000 1.216 169 P CA -0.419 62.863 63.100 0.303 0.000 0.776 169 P CB 0.669 32.606 31.700 0.394 0.000 0.881 170 S N 1.678 117.542 115.700 0.273 0.000 2.513 170 S HA 0.417 4.887 4.470 0.000 0.000 0.299 170 S C -0.313 174.324 174.600 0.062 0.000 1.087 170 S CA -1.009 57.312 58.200 0.202 0.000 1.012 170 S CB 1.756 65.012 63.200 0.093 0.000 1.044 170 S HN 0.403 nan 8.310 nan 0.000 0.485 171 K N 1.663 121.978 120.400 -0.141 0.000 2.368 171 K HA 0.177 4.497 4.320 0.000 0.000 0.282 171 K C -0.013 176.367 176.600 -0.367 0.000 1.035 171 K CA -0.277 55.596 56.287 -0.691 0.000 0.973 171 K CB 0.407 32.551 32.500 -0.592 0.000 0.957 171 K HN 0.589 nan 8.250 nan 0.000 0.474 172 Q N 0.818 120.381 119.800 -0.396 0.000 2.171 172 Q HA 0.089 4.429 4.340 0.000 0.000 0.217 172 Q C 1.387 177.272 176.000 -0.193 0.000 0.995 172 Q CA 0.063 55.731 55.803 -0.225 0.000 0.979 172 Q CB 1.331 29.956 28.738 -0.189 0.000 1.152 172 Q HN 0.881 nan 8.270 nan 0.000 0.525 173 S N 0.840 116.462 115.700 -0.129 0.000 2.353 173 S HA -0.183 4.287 4.470 0.000 0.000 0.222 173 S C 1.095 175.626 174.600 -0.114 0.000 1.035 173 S CA 1.605 59.743 58.200 -0.103 0.000 1.025 173 S CB -0.501 62.656 63.200 -0.072 0.000 0.902 173 S HN 0.733 nan 8.310 nan 0.000 0.440 174 N N 2.510 121.142 118.700 -0.115 0.000 2.626 174 N HA -0.120 4.620 4.740 0.000 0.000 0.193 174 N C -0.134 175.286 175.510 -0.150 0.000 1.213 174 N CA 0.866 53.849 53.050 -0.111 0.000 0.914 174 N CB -1.066 37.367 38.487 -0.090 0.000 0.994 174 N HN 0.494 nan 8.380 nan 0.000 0.447 175 N N -1.047 117.536 118.700 -0.195 0.000 2.878 175 N HA -0.146 4.594 4.740 0.000 0.000 0.247 175 N C -0.839 174.479 175.510 -0.319 0.000 1.021 175 N CA 0.865 53.765 53.050 -0.250 0.000 0.873 175 N CB -1.079 37.285 38.487 -0.204 0.000 1.128 175 N HN 0.594 nan 8.380 nan 0.000 0.571 176 K N -0.496 119.720 120.400 -0.307 0.000 2.245 176 K HA 0.539 4.859 4.320 0.000 0.000 0.234 176 K C -0.356 175.941 176.600 -0.505 0.000 1.021 176 K CA -0.486 55.647 56.287 -0.255 0.000 0.898 176 K CB 0.919 33.344 32.500 -0.124 0.000 1.163 176 K HN -0.050 nan 8.250 nan 0.000 0.459 177 Y N -0.364 119.643 120.300 -0.488 0.000 2.496 177 Y HA 0.599 5.149 4.550 0.000 0.000 0.331 177 Y C 0.062 175.389 175.900 -0.956 0.000 1.140 177 Y CA -0.803 56.853 58.100 -0.739 0.000 1.166 177 Y CB 2.000 39.928 38.460 -0.886 0.000 1.249 177 Y HN 0.614 nan 8.280 nan 0.000 0.479 178 A N 0.747 123.406 122.820 -0.269 0.000 2.532 178 A HA 1.005 5.325 4.320 0.000 0.000 0.290 178 A C -1.377 176.392 177.584 0.308 0.000 1.143 178 A CA -0.177 51.901 52.037 0.069 0.000 0.728 178 A CB 1.566 20.598 19.000 0.052 0.000 1.317 178 A HN 1.170 nan 8.150 nan 0.000 0.414 179 A N -0.434 122.600 122.820 0.356 0.000 2.544 179 A HA 0.850 5.170 4.320 0.000 0.000 0.291 179 A C -0.596 177.114 177.584 0.210 0.000 1.055 179 A CA 0.221 52.428 52.037 0.282 0.000 0.651 179 A CB 0.438 19.639 19.000 0.335 0.000 1.296 179 A HN 2.500 nan 8.150 nan 0.000 0.431 180 S N -0.522 115.281 115.700 0.171 0.000 2.570 180 S HA 0.887 5.357 4.470 0.000 0.000 0.270 180 S C -0.737 173.967 174.600 0.174 0.000 1.149 180 S CA -0.096 58.208 58.200 0.173 0.000 0.837 180 S CB 1.526 64.832 63.200 0.178 0.000 1.124 180 S HN 2.168 nan 8.310 nan 0.000 0.465 181 S N 0.825 116.666 115.700 0.236 0.000 2.572 181 S HA 0.743 5.213 4.470 0.000 0.000 0.274 181 S C -1.557 173.322 174.600 0.464 0.000 1.150 181 S CA -0.741 57.626 58.200 0.277 0.000 0.944 181 S CB 0.718 64.114 63.200 0.327 0.000 1.071 181 S HN 1.125 nan 8.310 nan 0.000 0.479 182 Y N 2.607 123.025 120.300 0.197 0.000 2.598 182 Y HA 0.897 5.447 4.550 0.000 0.000 0.340 182 Y C -1.285 174.386 175.900 -0.382 0.000 1.038 182 Y CA -1.656 56.431 58.100 -0.022 0.000 1.100 182 Y CB 1.061 39.484 38.460 -0.062 0.000 1.281 182 Y HN 0.535 nan 8.280 nan 0.000 0.488 183 L N 2.106 123.041 121.223 -0.479 0.000 2.404 183 L HA 0.608 4.948 4.340 0.000 0.000 0.272 183 L C -1.112 175.510 176.870 -0.413 0.000 0.980 183 L CA -0.356 54.033 54.840 -0.751 0.000 0.836 183 L CB 1.876 42.998 42.059 -1.561 0.000 1.238 183 L HN 0.770 nan 8.230 nan 0.000 0.408 184 S N 4.953 120.522 115.700 -0.219 0.000 2.545 184 S HA 0.764 5.234 4.470 0.000 0.000 0.275 184 S C -0.489 173.971 174.600 -0.233 0.000 1.299 184 S CA -0.200 57.898 58.200 -0.170 0.000 1.048 184 S CB 0.880 64.043 63.200 -0.061 0.000 0.938 184 S HN 0.521 nan 8.310 nan 0.000 0.496 185 L N 2.155 123.243 121.223 -0.225 0.000 2.491 185 L HA 0.576 4.916 4.340 0.000 0.000 0.254 185 L C -0.000 176.818 176.870 -0.087 0.000 1.048 185 L CA -0.389 54.340 54.840 -0.185 0.000 0.855 185 L CB 2.134 44.008 42.059 -0.308 0.000 1.466 185 L HN 0.736 nan 8.230 nan 0.000 0.409 186 T N -2.148 112.405 114.554 -0.002 0.000 2.875 186 T HA 0.467 4.817 4.350 0.000 0.000 0.284 186 T C -2.265 172.507 174.700 0.119 0.000 0.995 186 T CA -1.838 60.288 62.100 0.045 0.000 1.060 186 T CB 1.459 70.364 68.868 0.061 0.000 0.967 186 T HN 0.398 nan 8.240 nan 0.000 0.476 187 P HA -0.101 nan 4.420 nan 0.000 0.222 187 P C 0.865 178.312 177.300 0.244 0.000 1.142 187 P CA 0.952 64.182 63.100 0.216 0.000 0.788 187 P CB 0.149 31.938 31.700 0.148 0.000 0.767 188 E N -0.571 119.738 120.200 0.182 0.000 2.014 188 E HA -0.139 4.211 4.350 0.000 0.000 0.190 188 E C 2.118 178.865 176.600 0.245 0.000 0.980 188 E CA 1.068 57.566 56.400 0.164 0.000 0.807 188 E CB -1.030 28.738 29.700 0.113 0.000 0.770 188 E HN 0.283 nan 8.360 nan 0.000 0.451 189 Q N -0.016 119.952 119.800 0.280 0.000 2.133 189 Q HA -0.239 4.101 4.340 0.000 0.000 0.208 189 Q C 1.916 178.322 176.000 0.676 0.000 0.991 189 Q CA 1.692 57.756 55.803 0.435 0.000 0.867 189 Q CB -0.420 28.511 28.738 0.321 0.000 0.911 189 Q HN 0.456 nan 8.270 nan 0.000 0.417 190 W N 1.662 123.138 121.300 0.294 0.000 2.260 190 W HA -0.297 4.363 4.660 0.000 0.000 0.326 190 W C 1.803 178.498 176.519 0.294 0.000 1.229 190 W CA 1.316 58.863 57.345 0.336 0.000 1.190 190 W CB -0.072 29.484 29.460 0.161 0.000 1.177 190 W HN 0.020 nan 8.180 nan 0.000 0.457 191 K N 0.284 120.778 120.400 0.157 0.000 2.211 191 K HA -0.220 4.100 4.320 0.000 0.000 0.204 191 K C 2.164 178.749 176.600 -0.026 0.000 1.047 191 K CA 1.539 57.766 56.287 -0.100 0.000 0.935 191 K CB -0.564 31.911 32.500 -0.041 0.000 0.728 191 K HN 0.068 nan 8.250 nan 0.000 0.452 192 S N 0.259 116.016 115.700 0.096 0.000 2.419 192 S HA -0.102 4.368 4.470 0.000 0.000 0.233 192 S C 0.308 174.791 174.600 -0.194 0.000 1.016 192 S CA 0.779 58.966 58.200 -0.022 0.000 0.974 192 S CB -0.063 63.148 63.200 0.017 0.000 0.786 192 S HN 0.308 nan 8.310 nan 0.000 0.492 193 H N -0.578 118.461 119.070 -0.052 0.000 2.595 193 H HA 0.539 5.095 4.556 0.000 0.000 0.346 193 H C 1.204 176.416 175.328 -0.194 0.000 1.181 193 H CA -0.717 55.238 56.048 -0.155 0.000 1.242 193 H CB 0.851 30.408 29.762 -0.341 0.000 1.652 193 H HN 0.008 nan 8.280 nan 0.000 0.548 194 R N 0.393 120.861 120.500 -0.053 0.000 2.119 194 R HA 0.093 4.434 4.340 0.000 0.000 0.222 194 R C -0.180 176.069 176.300 -0.086 0.000 1.088 194 R CA 1.055 57.104 56.100 -0.085 0.000 0.984 194 R CB 0.246 30.512 30.300 -0.056 0.000 0.884 194 R HN 0.649 nan 8.270 nan 0.000 0.447 195 S N -1.922 113.733 115.700 -0.075 0.000 2.597 195 S HA 0.369 4.839 4.470 0.000 0.000 0.274 195 S C -1.653 172.916 174.600 -0.052 0.000 1.132 195 S CA -1.128 57.083 58.200 0.018 0.000 0.835 195 S CB 0.857 64.091 63.200 0.056 0.000 1.092 195 S HN 0.057 nan 8.310 nan 0.000 0.457 196 Y N 1.002 121.489 120.300 0.312 0.000 2.485 196 Y HA 0.784 5.334 4.550 0.000 0.000 0.345 196 Y C 0.325 176.368 175.900 0.239 0.000 0.998 196 Y CA -0.125 58.140 58.100 0.275 0.000 1.059 196 Y CB 2.597 41.251 38.460 0.324 0.000 1.234 196 Y HN 1.092 nan 8.280 nan 0.000 0.461 197 S N 0.290 116.213 115.700 0.371 0.000 2.541 197 S HA 0.532 5.002 4.470 0.000 0.000 0.280 197 S C -1.368 173.258 174.600 0.043 0.000 1.112 197 S CA -0.878 57.431 58.200 0.182 0.000 0.925 197 S CB 1.262 64.518 63.200 0.093 0.000 1.067 197 S HN 0.820 nan 8.310 nan 0.000 0.479 198 c N 2.800 121.285 118.600 -0.191 0.000 2.295 198 c HA 0.598 5.168 4.570 0.000 0.000 0.331 198 c C -0.379 173.490 174.090 -0.369 0.000 1.280 198 c CA -0.065 55.901 56.329 -0.606 0.000 1.746 198 c CB -0.230 41.810 42.510 -0.783 0.000 2.328 198 c HN 0.936 nan 8.230 nan 0.000 0.521 199 Q N 4.332 123.907 119.800 -0.374 0.000 2.348 199 Q HA 0.605 4.945 4.340 0.000 0.000 0.265 199 Q C -1.041 174.823 176.000 -0.227 0.000 0.998 199 Q CA -0.447 55.224 55.803 -0.221 0.000 0.831 199 Q CB 2.109 30.764 28.738 -0.139 0.000 1.251 199 Q HN 0.640 nan 8.270 nan 0.000 0.456 200 V N 2.297 122.103 119.914 -0.181 0.000 2.495 200 V HA 0.475 4.595 4.120 0.000 0.000 0.298 200 V C -0.224 175.797 176.094 -0.121 0.000 1.031 200 V CA -0.541 61.657 62.300 -0.170 0.000 0.871 200 V CB 2.010 33.725 31.823 -0.181 0.000 0.988 200 V HN 0.742 nan 8.190 nan 0.000 0.432 201 T N 3.677 118.163 114.554 -0.114 0.000 2.807 201 T HA 0.535 4.885 4.350 0.000 0.000 0.279 201 T C -1.079 173.584 174.700 -0.063 0.000 0.993 201 T CA -0.349 61.705 62.100 -0.076 0.000 0.970 201 T CB 0.804 69.628 68.868 -0.074 0.000 0.950 201 T HN 0.826 nan 8.240 nan 0.000 0.441 202 H N 2.164 121.151 119.070 -0.139 0.000 2.840 202 H HA 0.342 4.898 4.556 0.000 0.000 0.340 202 H C -0.108 175.170 175.328 -0.083 0.000 1.004 202 H CA -0.382 55.581 56.048 -0.141 0.000 1.288 202 H CB 0.649 30.322 29.762 -0.148 0.000 1.607 202 H HN 0.538 nan 8.280 nan 0.000 0.522 203 E N 3.853 123.772 120.200 -0.469 0.000 2.403 203 E HA -0.262 4.088 4.350 0.000 0.000 0.241 203 E C 1.106 177.622 176.600 -0.139 0.000 1.201 203 E CA 1.455 57.667 56.400 -0.313 0.000 0.721 203 E CB -1.698 27.808 29.700 -0.323 0.000 1.245 203 E HN 1.188 nan 8.360 nan 0.000 0.392 204 G N -0.791 107.945 108.800 -0.107 0.000 2.268 204 G HA2 -0.348 3.612 3.960 0.000 0.000 0.240 204 G HA3 -0.348 3.612 3.960 0.000 0.000 0.240 204 G C 0.332 175.210 174.900 -0.038 0.000 1.010 204 G CA 0.570 45.632 45.100 -0.063 0.000 0.618 204 G HN 0.738 nan 8.290 nan 0.000 0.516 205 S N 1.190 116.877 115.700 -0.021 0.000 2.499 205 S HA 0.612 5.082 4.470 0.000 0.000 0.275 205 S C 0.187 174.782 174.600 -0.009 0.000 1.257 205 S CA 0.871 59.071 58.200 -0.000 0.000 1.050 205 S CB 0.813 64.032 63.200 0.033 0.000 0.937 205 S HN 0.529 nan 8.310 nan 0.000 0.490 206 T N 4.840 119.382 114.554 -0.020 0.000 2.807 206 T HA 0.572 4.922 4.350 0.000 0.000 0.279 206 T C -0.385 174.294 174.700 -0.036 0.000 0.993 206 T CA -0.618 61.460 62.100 -0.036 0.000 0.970 206 T CB 1.213 70.058 68.868 -0.039 0.000 0.950 206 T HN 0.744 nan 8.240 nan 0.000 0.441 207 V N 0.852 120.736 119.914 -0.051 0.000 2.864 207 V HA 0.798 4.918 4.120 0.000 0.000 0.314 207 V C -0.745 175.308 176.094 -0.068 0.000 1.073 207 V CA -0.940 61.330 62.300 -0.049 0.000 0.956 207 V CB 2.173 33.969 31.823 -0.045 0.000 1.023 207 V HN 0.845 nan 8.190 nan 0.000 0.435 208 E N 1.628 121.794 120.200 -0.056 0.000 2.299 208 E HA 0.688 5.038 4.350 0.000 0.000 0.265 208 E C -1.360 175.207 176.600 -0.054 0.000 0.911 208 E CA -1.129 55.232 56.400 -0.064 0.000 0.789 208 E CB 2.231 31.906 29.700 -0.041 0.000 1.246 208 E HN 0.589 nan 8.360 nan 0.000 0.427 209 K N 1.314 121.677 120.400 -0.060 0.000 2.513 209 K HA 0.455 4.775 4.320 0.000 0.000 0.251 209 K C -1.196 175.407 176.600 0.005 0.000 0.939 209 K CA -0.551 55.714 56.287 -0.036 0.000 0.793 209 K CB 2.207 34.671 32.500 -0.061 0.000 1.241 209 K HN 0.493 nan 8.250 nan 0.000 0.431 210 T N 0.627 115.205 114.554 0.040 0.000 2.908 210 T HA 0.670 5.021 4.350 0.000 0.000 0.290 210 T C -0.607 174.176 174.700 0.138 0.000 1.034 210 T CA -0.658 61.502 62.100 0.100 0.000 1.010 210 T CB 2.029 70.946 68.868 0.082 0.000 1.068 210 T HN 0.165 nan 8.240 nan 0.000 0.481 211 V N 0.944 121.000 119.914 0.237 0.000 2.925 211 V HA 0.860 4.980 4.120 0.000 0.000 0.311 211 V C -0.718 175.607 176.094 0.387 0.000 1.104 211 V CA -0.888 61.599 62.300 0.311 0.000 0.954 211 V CB 2.046 34.102 31.823 0.387 0.000 1.022 211 V HN 1.145 nan 8.190 nan 0.000 0.427 212 A N 4.300 127.282 122.820 0.270 0.000 2.401 212 A HA 0.878 5.198 4.320 0.000 0.000 0.310 212 A C -2.307 175.176 177.584 -0.170 0.000 1.075 212 A CA -1.672 50.383 52.037 0.031 0.000 0.746 212 A CB 1.747 20.736 19.000 -0.017 0.000 1.277 212 A HN 0.615 nan 8.150 nan 0.000 0.425 213 P HA -0.108 nan 4.420 nan 0.000 0.217 213 P C 0.781 177.910 177.300 -0.285 0.000 1.148 213 P CA 1.773 64.310 63.100 -0.939 0.000 0.828 213 P CB -0.280 30.759 31.700 -1.103 0.000 0.783 214 T N -1.645 112.795 114.554 -0.190 0.000 2.708 214 T HA -0.071 4.279 4.350 0.000 0.000 0.271 214 T C 0.901 175.597 174.700 -0.006 0.000 0.985 214 T CA 0.191 62.244 62.100 -0.079 0.000 1.229 214 T CB 0.218 69.050 68.868 -0.059 0.000 0.934 214 T HN 0.253 nan 8.240 nan 0.000 0.522 215 E N 1.686 121.894 120.200 0.013 0.000 2.332 215 E HA 0.153 4.503 4.350 0.000 0.000 0.202 215 E C -0.264 176.356 176.600 0.034 0.000 0.877 215 E CA -0.154 56.276 56.400 0.049 0.000 0.979 215 E CB 0.768 30.516 29.700 0.080 0.000 0.969 215 E HN 0.791 nan 8.360 nan 0.000 0.495 216 C N 0.433 119.744 119.300 0.020 0.000 2.626 216 C HA 0.712 5.173 4.460 0.000 0.000 0.310 216 C C -0.232 174.761 174.990 0.005 0.000 1.191 216 C CA -0.792 58.236 59.018 0.016 0.000 1.517 216 C CB 1.572 29.324 27.740 0.020 0.000 2.102 216 C HN 0.201 nan 8.230 nan 0.000 0.479 217 S N 0.000 115.703 115.700 0.004 0.000 2.498 217 S HA 0.000 4.470 4.470 0.000 0.000 0.327 217 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 217 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517