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 1h9w_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP SYPHIGIDIK SIRSKSTARW NMQTGKVGTA DATA SEQUENCE HISYNSVAKR LSAVVSYTGS SSTTVSYDVD LNNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKXXXX XXANSLHFSF NQFSQNPKDL ILQGDATTDS DATA SEQUENCE DGNLELTKVS SSGDPQGSSV GRALFYAPVH IWEKSAVVAS FDATFTFLIK DATA SEQUENCE SPDRDPADGI TFFIANTDTS IPSGSGGRLL GLFPDA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 D N 1.451 121.851 120.400 0.001 0.000 2.368 2 D HA 0.378 5.018 4.640 -0.001 0.000 0.240 2 D C 0.155 176.470 176.300 0.025 0.000 1.169 2 D CA 0.802 54.802 54.000 -0.001 0.000 0.906 2 D CB 0.724 41.500 40.800 -0.040 0.000 1.187 2 D HN 0.410 nan 8.370 nan 0.000 0.435 3 T N 1.883 116.457 114.554 0.034 0.000 2.743 3 T HA 0.403 4.753 4.350 -0.001 0.000 0.292 3 T C 0.088 174.820 174.700 0.053 0.000 0.972 3 T CA -0.614 61.521 62.100 0.058 0.000 0.967 3 T CB 0.509 69.411 68.868 0.056 0.000 0.926 3 T HN 0.113 nan 8.240 nan 0.000 0.459 4 I N 3.505 124.126 120.570 0.085 0.000 2.474 4 I HA 0.540 4.710 4.170 -0.001 0.000 0.294 4 I C -0.355 175.843 176.117 0.135 0.000 1.005 4 I CA -1.092 60.243 61.300 0.057 0.000 1.113 4 I CB 1.849 39.744 38.000 -0.174 0.000 1.289 4 I HN 0.293 nan 8.210 nan 0.000 0.436 5 V N 4.677 124.650 119.914 0.099 0.000 2.525 5 V HA 0.874 4.993 4.120 -0.001 0.000 0.299 5 V C -0.115 176.047 176.094 0.113 0.000 1.034 5 V CA -0.351 62.018 62.300 0.115 0.000 0.863 5 V CB 1.763 33.632 31.823 0.076 0.000 0.999 5 V HN 0.978 nan 8.190 nan 0.000 0.423 6 A N 4.311 127.227 122.820 0.160 0.000 2.594 6 A HA 0.923 5.243 4.320 -0.001 0.000 0.291 6 A C -1.611 176.094 177.584 0.201 0.000 1.105 6 A CA -0.588 51.548 52.037 0.166 0.000 0.694 6 A CB 2.239 21.315 19.000 0.128 0.000 1.291 6 A HN 0.610 nan 8.150 nan 0.000 0.410 7 V N 2.045 122.105 119.914 0.243 0.000 2.378 7 V HA 0.418 4.537 4.120 -0.001 0.000 0.288 7 V C -0.272 175.909 176.094 0.146 0.000 1.016 7 V CA -0.343 62.084 62.300 0.212 0.000 0.840 7 V CB 1.158 33.149 31.823 0.279 0.000 0.994 7 V HN 0.979 nan 8.190 nan 0.000 0.431 8 E N 5.277 125.520 120.200 0.071 0.000 2.204 8 E HA 0.663 5.012 4.350 -0.001 0.000 0.276 8 E C -1.323 175.205 176.600 -0.120 0.000 0.974 8 E CA -0.950 55.452 56.400 0.002 0.000 0.815 8 E CB 1.928 31.644 29.700 0.027 0.000 1.119 8 E HN 0.357 nan 8.360 nan 0.000 0.393 9 L N 3.108 124.212 121.223 -0.199 0.000 2.371 9 L HA 0.218 4.558 4.340 -0.001 0.000 0.262 9 L C -0.612 176.200 176.870 -0.097 0.000 1.054 9 L CA -0.259 54.298 54.840 -0.470 0.000 0.924 9 L CB 0.736 42.362 42.059 -0.722 0.000 1.295 9 L HN 0.631 nan 8.230 nan 0.000 0.441 10 D N 0.410 120.761 120.400 -0.082 0.000 2.374 10 D HA 0.082 4.721 4.640 -0.001 0.000 0.240 10 D C 1.151 177.570 176.300 0.200 0.000 1.229 10 D CA 0.188 54.143 54.000 -0.075 0.000 0.895 10 D CB 1.194 41.608 40.800 -0.643 0.000 1.046 10 D HN 0.520 nan 8.370 nan 0.000 0.498 11 S N 3.252 119.138 115.700 0.309 0.000 2.470 11 S HA -0.065 4.404 4.470 -0.001 0.000 0.225 11 S C 0.611 175.320 174.600 0.181 0.000 1.006 11 S CA 0.048 58.373 58.200 0.209 0.000 0.934 11 S CB 0.045 63.343 63.200 0.163 0.000 0.778 11 S HN 0.482 nan 8.310 nan 0.000 0.517 12 Y N 3.057 123.402 120.300 0.074 0.000 2.328 12 Y HA 0.541 5.091 4.550 -0.001 0.000 0.336 12 Y C -3.180 172.787 175.900 0.113 0.000 0.960 12 Y CA -2.871 55.274 58.100 0.075 0.000 1.134 12 Y CB 1.571 40.084 38.460 0.089 0.000 1.166 12 Y HN -0.008 nan 8.280 nan 0.000 0.464 13 P HA 0.154 nan 4.420 nan 0.000 0.274 13 P C -1.312 175.783 177.300 -0.342 0.000 1.291 13 P CA 0.213 63.148 63.100 -0.276 0.000 0.815 13 P CB 0.136 31.665 31.700 -0.285 0.000 0.897 14 N N 1.247 119.908 118.700 -0.065 0.000 3.234 14 N HA 0.049 4.789 4.740 -0.001 0.000 0.272 14 N C 1.255 176.749 175.510 -0.028 0.000 1.254 14 N CA -0.201 52.860 53.050 0.018 0.000 1.087 14 N CB 0.094 38.661 38.487 0.134 0.000 1.356 14 N HN 0.316 nan 8.380 nan 0.000 0.511 15 T N -2.521 111.986 114.554 -0.078 0.000 2.897 15 T HA -0.235 4.115 4.350 -0.001 0.000 0.271 15 T C 1.289 175.959 174.700 -0.050 0.000 1.084 15 T CA 1.223 63.272 62.100 -0.085 0.000 1.123 15 T CB -0.206 68.607 68.868 -0.092 0.000 0.865 15 T HN 0.384 nan 8.240 nan 0.000 0.496 16 D N 2.285 122.673 120.400 -0.019 0.000 2.378 16 D HA -0.050 4.590 4.640 -0.001 0.000 0.227 16 D C 1.420 177.712 176.300 -0.014 0.000 1.012 16 D CA 0.381 54.375 54.000 -0.009 0.000 0.905 16 D CB -0.684 40.124 40.800 0.012 0.000 0.895 16 D HN 0.820 nan 8.370 nan 0.000 0.532 17 I N -6.195 114.363 120.570 -0.020 0.000 3.813 17 I HA 0.633 4.802 4.170 -0.001 0.000 0.323 17 I C 1.081 177.168 176.117 -0.050 0.000 1.536 17 I CA -0.269 61.014 61.300 -0.027 0.000 1.083 17 I CB 0.878 38.873 38.000 -0.009 0.000 1.265 17 I HN 0.007 nan 8.210 nan 0.000 0.507 18 G N 0.679 109.439 108.800 -0.067 0.000 2.259 18 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 18 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 18 G C -0.160 174.654 174.900 -0.144 0.000 1.001 18 G CA 0.005 45.049 45.100 -0.094 0.000 0.627 18 G HN 0.432 nan 8.290 nan 0.000 0.501 19 D N 2.986 123.301 120.400 -0.142 0.000 2.419 19 D HA 0.392 5.031 4.640 -0.001 0.000 0.236 19 D C -1.502 174.557 176.300 -0.401 0.000 1.165 19 D CA -0.201 53.631 54.000 -0.280 0.000 0.882 19 D CB 0.937 41.681 40.800 -0.094 0.000 1.201 19 D HN 0.322 nan 8.370 nan 0.000 0.443 20 P HA 0.116 nan 4.420 nan 0.000 0.278 20 P C -0.526 176.324 177.300 -0.751 0.000 1.258 20 P CA -0.561 62.087 63.100 -0.753 0.000 0.811 20 P CB 0.650 31.684 31.700 -1.110 0.000 1.063 21 S N 1.163 116.518 115.700 -0.576 0.000 3.864 21 S HA 0.241 4.711 4.470 -0.001 0.000 0.202 21 S C -0.414 174.119 174.600 -0.113 0.000 1.402 21 S CA 0.002 58.039 58.200 -0.272 0.000 1.072 21 S CB -1.789 61.365 63.200 -0.076 0.000 1.383 21 S HN 0.465 nan 8.310 nan 0.000 0.458 22 Y N -3.522 116.777 120.300 -0.002 0.000 2.786 22 Y HA 0.427 4.977 4.550 -0.001 0.000 0.365 22 Y C -3.682 172.326 175.900 0.181 0.000 1.171 22 Y CA -2.834 55.291 58.100 0.043 0.000 1.214 22 Y CB -0.306 38.178 38.460 0.039 0.000 1.411 22 Y HN -0.117 nan 8.280 nan 0.000 0.485 23 P HA 0.161 nan 4.420 nan 0.000 0.266 23 P C -0.793 176.878 177.300 0.617 0.000 1.195 23 P CA 0.915 64.206 63.100 0.318 0.000 0.768 23 P CB 0.187 31.891 31.700 0.006 0.000 0.838 24 H N 1.547 120.931 119.070 0.522 0.000 3.017 24 H HA 0.574 5.129 4.556 -0.001 0.000 0.346 24 H C -0.902 174.630 175.328 0.340 0.000 1.286 24 H CA -1.209 55.126 56.048 0.479 0.000 1.120 24 H CB 0.814 30.753 29.762 0.295 0.000 1.860 24 H HN 0.304 nan 8.280 nan 0.000 0.542 25 I N -0.537 120.164 120.570 0.219 0.000 2.493 25 I HA 0.887 5.057 4.170 -0.001 0.000 0.298 25 I C -0.254 175.935 176.117 0.119 0.000 0.998 25 I CA -0.762 60.518 61.300 -0.033 0.000 1.137 25 I CB 2.139 40.027 38.000 -0.186 0.000 1.310 25 I HN 0.798 nan 8.210 nan 0.000 0.445 26 G N 5.250 114.101 108.800 0.085 0.000 2.684 26 G HA2 0.664 4.623 3.960 -0.001 0.000 0.290 26 G HA3 0.664 4.623 3.960 -0.001 0.000 0.290 26 G C -1.499 173.449 174.900 0.080 0.000 1.425 26 G CA -0.882 44.288 45.100 0.116 0.000 0.822 26 G HN 0.644 nan 8.290 nan 0.000 0.482 27 I N 1.491 122.090 120.570 0.050 0.000 2.330 27 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 27 I C -1.049 175.062 176.117 -0.010 0.000 1.001 27 I CA -0.723 60.607 61.300 0.051 0.000 1.193 27 I CB 1.739 39.778 38.000 0.064 0.000 1.345 27 I HN 0.203 nan 8.210 nan 0.000 0.461 28 D N 7.871 128.309 120.400 0.064 0.000 2.256 28 D HA 0.407 5.047 4.640 -0.001 0.000 0.240 28 D C -0.283 176.078 176.300 0.102 0.000 1.062 28 D CA -0.187 53.851 54.000 0.063 0.000 0.832 28 D CB 2.412 43.324 40.800 0.188 0.000 1.135 28 D HN 0.172 nan 8.370 nan 0.000 0.484 29 I N 2.527 123.115 120.570 0.030 0.000 2.428 29 I HA 0.118 4.287 4.170 -0.001 0.000 0.279 29 I C 0.743 176.897 176.117 0.061 0.000 1.040 29 I CA -0.474 60.873 61.300 0.077 0.000 1.171 29 I CB 0.524 38.574 38.000 0.084 0.000 1.312 29 I HN 0.434 nan 8.210 nan 0.000 0.470 30 K N 1.632 122.128 120.400 0.160 0.000 3.274 30 K HA -0.191 4.129 4.320 -0.001 0.000 0.300 30 K C 0.230 176.808 176.600 -0.037 0.000 1.230 30 K CA 0.945 57.337 56.287 0.175 0.000 0.884 30 K CB -0.982 31.572 32.500 0.089 0.000 1.242 30 K HN 0.636 nan 8.250 nan 0.000 0.467 31 S N -0.762 114.690 115.700 -0.413 0.000 2.552 31 S HA 0.414 4.883 4.470 -0.001 0.000 0.272 31 S C 0.042 173.906 174.600 -1.228 0.000 1.150 31 S CA -0.763 56.867 58.200 -0.951 0.000 0.849 31 S CB 1.583 64.533 63.200 -0.416 0.000 1.113 31 S HN 0.139 nan 8.310 nan 0.000 0.458 32 I N 2.883 122.677 120.570 -1.295 0.000 2.756 32 I HA 0.190 4.360 4.170 -0.001 0.000 0.262 32 I C 1.117 177.083 176.117 -0.251 0.000 1.225 32 I CA 0.972 61.926 61.300 -0.577 0.000 1.472 32 I CB -0.231 37.617 38.000 -0.253 0.000 1.094 32 I HN 0.576 nan 8.210 nan 0.000 0.454 33 R N 1.314 121.652 120.500 -0.269 0.000 2.612 33 R HA 0.208 4.548 4.340 -0.001 0.000 0.273 33 R C 0.363 176.573 176.300 -0.150 0.000 1.376 33 R CA -0.142 55.861 56.100 -0.162 0.000 1.171 33 R CB -0.476 29.733 30.300 -0.151 0.000 1.151 33 R HN 0.197 nan 8.270 nan 0.000 0.560 34 S N 2.554 118.194 115.700 -0.100 0.000 2.643 34 S HA -0.084 4.386 4.470 -0.001 0.000 0.310 34 S C 1.232 175.728 174.600 -0.173 0.000 1.253 34 S CA 0.075 58.216 58.200 -0.098 0.000 1.047 34 S CB 0.535 63.727 63.200 -0.013 0.000 0.767 34 S HN 0.450 nan 8.310 nan 0.000 0.498 35 K N 0.965 121.183 120.400 -0.303 0.000 2.296 35 K HA 0.127 4.446 4.320 -0.001 0.000 0.200 35 K C 0.804 177.171 176.600 -0.389 0.000 1.048 35 K CA 0.464 56.452 56.287 -0.498 0.000 0.966 35 K CB 0.033 31.817 32.500 -1.195 0.000 0.754 35 K HN 0.506 nan 8.250 nan 0.000 0.466 36 S N 0.079 115.628 115.700 -0.252 0.000 2.533 36 S HA 0.436 4.905 4.470 -0.001 0.000 0.271 36 S C -1.144 173.462 174.600 0.009 0.000 1.143 36 S CA -0.595 57.565 58.200 -0.068 0.000 0.891 36 S CB 1.587 64.799 63.200 0.020 0.000 1.105 36 S HN 0.276 nan 8.310 nan 0.000 0.468 37 T N 0.455 115.044 114.554 0.057 0.000 2.843 37 T HA 0.905 5.255 4.350 -0.001 0.000 0.302 37 T C -0.897 173.899 174.700 0.160 0.000 1.232 37 T CA -0.569 61.605 62.100 0.123 0.000 1.009 37 T CB 1.417 70.341 68.868 0.094 0.000 1.254 37 T HN 1.364 nan 8.240 nan 0.000 0.504 38 A N 1.468 124.424 122.820 0.228 0.000 2.455 38 A HA 0.785 5.104 4.320 -0.001 0.000 0.300 38 A C -0.165 177.624 177.584 0.342 0.000 1.040 38 A CA -1.028 51.146 52.037 0.229 0.000 0.697 38 A CB 1.542 20.639 19.000 0.160 0.000 1.265 38 A HN 1.148 nan 8.150 nan 0.000 0.407 39 R N 1.246 121.918 120.500 0.288 0.000 2.538 39 R HA 0.102 4.441 4.340 -0.001 0.000 0.282 39 R C -1.051 175.457 176.300 0.348 0.000 1.009 39 R CA 0.270 56.518 56.100 0.246 0.000 1.063 39 R CB 0.327 30.469 30.300 -0.265 0.000 0.945 39 R HN 0.720 nan 8.270 nan 0.000 0.414 40 W N 6.684 128.109 121.300 0.209 0.000 2.362 40 W HA 0.308 4.967 4.660 -0.001 0.000 0.316 40 W C -1.195 175.419 176.519 0.158 0.000 1.024 40 W CA -1.492 55.962 57.345 0.182 0.000 1.270 40 W CB 0.786 30.359 29.460 0.189 0.000 1.273 40 W HN 0.544 nan 8.180 nan 0.000 0.424 41 N N 7.716 126.550 118.700 0.223 0.000 2.895 41 N HA 0.075 4.814 4.740 -0.001 0.000 0.277 41 N C 0.395 175.796 175.510 -0.182 0.000 1.185 41 N CA 0.117 53.159 53.050 -0.013 0.000 1.106 41 N CB 0.119 38.639 38.487 0.056 0.000 1.422 41 N HN 0.388 nan 8.380 nan 0.000 0.521 42 M N 0.601 119.831 119.600 -0.615 0.000 2.231 42 M HA -0.082 4.398 4.480 -0.001 0.000 0.299 42 M C 0.634 176.654 176.300 -0.466 0.000 1.076 42 M CA 1.120 56.005 55.300 -0.693 0.000 1.152 42 M CB 0.290 32.382 32.600 -0.848 0.000 1.414 42 M HN 0.225 nan 8.290 nan 0.000 0.439 43 Q N 0.921 120.404 119.800 -0.528 0.000 3.712 43 Q HA 0.152 4.492 4.340 -0.001 0.000 0.242 43 Q C -0.666 175.180 176.000 -0.257 0.000 0.837 43 Q CA -0.368 55.114 55.803 -0.536 0.000 0.826 43 Q CB 1.025 29.165 28.738 -0.997 0.000 1.529 43 Q HN 0.855 nan 8.270 nan 0.000 0.405 44 T N -2.516 111.966 114.554 -0.121 0.000 2.934 44 T HA 0.174 4.524 4.350 -0.001 0.000 0.321 44 T C 1.335 176.034 174.700 -0.002 0.000 1.080 44 T CA 1.115 63.214 62.100 -0.002 0.000 1.132 44 T CB 0.866 69.728 68.868 -0.009 0.000 1.039 44 T HN 0.821 nan 8.240 nan 0.000 0.543 45 G N 1.008 109.839 108.800 0.052 0.000 2.184 45 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.264 45 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.264 45 G C -0.039 174.884 174.900 0.039 0.000 0.975 45 G CA 0.589 45.714 45.100 0.041 0.000 0.642 45 G HN 1.003 nan 8.290 nan 0.000 0.536 46 K N 0.207 120.638 120.400 0.052 0.000 2.324 46 K HA 0.651 4.971 4.320 -0.001 0.000 0.253 46 K C 0.181 176.875 176.600 0.157 0.000 0.932 46 K CA -0.719 55.609 56.287 0.070 0.000 0.799 46 K CB 2.012 34.499 32.500 -0.021 0.000 1.154 46 K HN 0.193 nan 8.250 nan 0.000 0.425 47 V N 3.698 123.668 119.914 0.093 0.000 2.479 47 V HA 0.366 4.486 4.120 -0.001 0.000 0.281 47 V C 0.853 176.860 176.094 -0.145 0.000 1.031 47 V CA 0.233 62.515 62.300 -0.030 0.000 1.038 47 V CB 0.555 32.367 31.823 -0.018 0.000 0.981 47 V HN 0.840 nan 8.190 nan 0.000 0.478 48 G N 3.575 111.947 108.800 -0.713 0.000 2.509 48 G HA2 0.699 4.659 3.960 -0.001 0.000 0.328 48 G HA3 0.699 4.659 3.960 -0.001 0.000 0.328 48 G C -0.658 173.648 174.900 -0.989 0.000 1.194 48 G CA -0.467 43.911 45.100 -1.203 0.000 0.967 48 G HN 0.597 nan 8.290 nan 0.000 0.488 49 T N -0.229 114.003 114.554 -0.536 0.000 2.886 49 T HA 0.666 5.015 4.350 -0.001 0.000 0.292 49 T C -0.425 174.175 174.700 -0.166 0.000 1.012 49 T CA -0.171 61.786 62.100 -0.238 0.000 0.982 49 T CB 1.756 70.528 68.868 -0.160 0.000 1.018 49 T HN 0.967 nan 8.240 nan 0.000 0.451 50 A N 2.427 125.047 122.820 -0.334 0.000 2.343 50 A HA 0.723 5.042 4.320 -0.001 0.000 0.316 50 A C -1.207 176.196 177.584 -0.301 0.000 1.104 50 A CA -0.582 51.185 52.037 -0.450 0.000 0.768 50 A CB 0.691 19.098 19.000 -0.989 0.000 1.213 50 A HN 0.925 nan 8.150 nan 0.000 0.456 51 H N 1.496 120.435 119.070 -0.218 0.000 2.547 51 H HA 0.715 5.271 4.556 -0.001 0.000 0.342 51 H C -1.425 173.858 175.328 -0.074 0.000 1.048 51 H CA -0.512 55.459 56.048 -0.129 0.000 1.204 51 H CB 0.858 30.565 29.762 -0.091 0.000 1.493 51 H HN 0.499 nan 8.280 nan 0.000 0.511 52 I N 3.884 124.129 120.570 -0.542 0.000 2.509 52 I HA 0.455 4.625 4.170 -0.001 0.000 0.293 52 I C -0.602 175.279 176.117 -0.393 0.000 1.020 52 I CA -0.329 60.793 61.300 -0.297 0.000 1.088 52 I CB 2.014 39.981 38.000 -0.055 0.000 1.267 52 I HN 0.726 nan 8.210 nan 0.000 0.430 53 S N 4.662 120.229 115.700 -0.221 0.000 2.556 53 S HA 0.840 5.310 4.470 -0.001 0.000 0.271 53 S C -1.369 173.100 174.600 -0.218 0.000 1.135 53 S CA -0.778 57.276 58.200 -0.243 0.000 0.858 53 S CB 2.076 65.164 63.200 -0.188 0.000 1.114 53 S HN 0.640 nan 8.310 nan 0.000 0.468 54 Y N 1.409 121.327 120.300 -0.637 0.000 2.604 54 Y HA 0.587 5.137 4.550 -0.001 0.000 0.331 54 Y C -2.044 173.558 175.900 -0.497 0.000 1.158 54 Y CA -0.441 57.294 58.100 -0.609 0.000 1.056 54 Y CB 1.533 39.449 38.460 -0.906 0.000 1.330 54 Y HN 1.223 nan 8.280 nan 0.000 0.457 55 N N 0.112 118.186 118.700 -1.044 0.000 2.367 55 N HA 0.274 5.014 4.740 -0.001 0.000 0.278 55 N C -0.507 174.502 175.510 -0.835 0.000 1.117 55 N CA -0.213 52.453 53.050 -0.640 0.000 0.867 55 N CB 1.697 39.980 38.487 -0.341 0.000 1.649 55 N HN 0.497 nan 8.380 nan 0.000 0.479 56 S N 0.262 115.774 115.700 -0.312 0.000 2.500 56 S HA -0.136 4.333 4.470 -0.001 0.000 0.239 56 S C 1.310 175.850 174.600 -0.100 0.000 0.989 56 S CA 0.884 59.027 58.200 -0.095 0.000 0.951 56 S CB -0.366 62.984 63.200 0.250 0.000 0.759 56 S HN 0.496 nan 8.310 nan 0.000 0.523 57 V N 1.303 121.132 119.914 -0.142 0.000 2.374 57 V HA 0.263 4.383 4.120 -0.001 0.000 0.241 57 V C 2.642 178.658 176.094 -0.130 0.000 1.034 57 V CA 1.372 63.615 62.300 -0.094 0.000 1.037 57 V CB -0.659 31.120 31.823 -0.074 0.000 0.682 57 V HN 0.548 nan 8.190 nan 0.000 0.463 58 A N -0.825 121.879 122.820 -0.194 0.000 1.968 58 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 58 A C 1.337 178.811 177.584 -0.183 0.000 1.169 58 A CA 1.138 53.071 52.037 -0.173 0.000 0.638 58 A CB -0.417 18.473 19.000 -0.182 0.000 0.812 58 A HN 0.702 nan 8.150 nan 0.000 0.446 59 K N -1.419 118.797 120.400 -0.307 0.000 3.148 59 K HA -0.194 4.125 4.320 -0.001 0.000 0.267 59 K C -0.024 176.577 176.600 0.001 0.000 0.996 59 K CA 1.043 57.235 56.287 -0.158 0.000 0.737 59 K CB -1.357 31.130 32.500 -0.023 0.000 1.308 59 K HN 0.668 nan 8.250 nan 0.000 0.470 60 R N 1.462 121.922 120.500 -0.066 0.000 2.473 60 R HA 0.278 4.618 4.340 -0.001 0.000 0.303 60 R C -1.156 175.256 176.300 0.187 0.000 1.002 60 R CA -0.884 55.251 56.100 0.058 0.000 0.884 60 R CB 0.829 31.119 30.300 -0.016 0.000 1.173 60 R HN 0.133 nan 8.270 nan 0.000 0.464 61 L N 3.296 124.709 121.223 0.317 0.000 2.319 61 L HA 0.428 4.768 4.340 -0.001 0.000 0.280 61 L C -1.113 175.871 176.870 0.191 0.000 1.099 61 L CA 0.710 55.734 54.840 0.308 0.000 0.828 61 L CB 1.501 43.724 42.059 0.274 0.000 1.150 61 L HN 0.595 nan 8.230 nan 0.000 0.442 62 S N 3.480 119.256 115.700 0.128 0.000 2.570 62 S HA 0.964 5.433 4.470 -0.001 0.000 0.286 62 S C -0.934 173.705 174.600 0.065 0.000 1.099 62 S CA -0.356 57.899 58.200 0.091 0.000 0.913 62 S CB 1.861 65.096 63.200 0.058 0.000 1.085 62 S HN 0.963 nan 8.310 nan 0.000 0.480 63 A N 1.225 124.081 122.820 0.061 0.000 2.486 63 A HA 0.855 5.175 4.320 -0.001 0.000 0.300 63 A C -1.421 176.176 177.584 0.022 0.000 1.048 63 A CA -0.769 51.286 52.037 0.029 0.000 0.696 63 A CB 1.643 20.667 19.000 0.040 0.000 1.278 63 A HN 0.889 nan 8.150 nan 0.000 0.405 64 V N 2.697 122.617 119.914 0.010 0.000 2.686 64 V HA 0.721 4.841 4.120 -0.001 0.000 0.306 64 V C -1.417 174.650 176.094 -0.046 0.000 1.065 64 V CA -0.383 61.921 62.300 0.007 0.000 0.894 64 V CB 1.811 33.660 31.823 0.043 0.000 1.004 64 V HN 0.924 nan 8.190 nan 0.000 0.424 65 V N 6.365 126.237 119.914 -0.069 0.000 2.604 65 V HA 0.899 5.019 4.120 -0.001 0.000 0.305 65 V C -0.049 176.007 176.094 -0.062 0.000 1.043 65 V CA 0.095 62.326 62.300 -0.114 0.000 0.888 65 V CB 1.947 33.629 31.823 -0.235 0.000 0.995 65 V HN 1.165 nan 8.190 nan 0.000 0.429 66 S N 3.572 119.173 115.700 -0.166 0.000 2.607 66 S HA 0.862 5.332 4.470 -0.001 0.000 0.273 66 S C -1.662 172.721 174.600 -0.361 0.000 1.148 66 S CA -0.819 57.304 58.200 -0.127 0.000 0.833 66 S CB 1.859 65.041 63.200 -0.030 0.000 1.130 66 S HN 0.429 nan 8.310 nan 0.000 0.470 67 Y N 0.303 120.638 120.300 0.059 0.000 2.545 67 Y HA 0.603 5.153 4.550 -0.001 0.000 0.348 67 Y C 0.725 176.632 175.900 0.012 0.000 1.002 67 Y CA -0.730 57.381 58.100 0.019 0.000 1.039 67 Y CB 1.681 40.166 38.460 0.041 0.000 1.271 67 Y HN 0.912 nan 8.280 nan 0.000 0.467 68 T N -1.274 113.372 114.554 0.154 0.000 2.928 68 T HA 0.390 4.739 4.350 -0.001 0.000 0.305 68 T C 1.113 175.864 174.700 0.086 0.000 1.035 68 T CA 0.389 62.541 62.100 0.086 0.000 1.145 68 T CB 0.508 69.409 68.868 0.055 0.000 0.963 68 T HN 1.487 nan 8.240 nan 0.000 0.545 69 G N 2.034 110.870 108.800 0.061 0.000 2.148 69 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.254 69 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.254 69 G C 0.154 175.088 174.900 0.056 0.000 0.981 69 G CA 0.372 45.501 45.100 0.048 0.000 0.670 69 G HN 1.997 nan 8.290 nan 0.000 0.528 70 S N -1.153 114.598 115.700 0.086 0.000 2.556 70 S HA 0.792 5.261 4.470 -0.001 0.000 0.271 70 S C -0.112 174.553 174.600 0.109 0.000 1.135 70 S CA 0.381 58.638 58.200 0.094 0.000 0.858 70 S CB 1.779 65.048 63.200 0.116 0.000 1.114 70 S HN 1.845 nan 8.310 nan 0.000 0.468 71 S N 1.868 117.623 115.700 0.093 0.000 2.560 71 S HA 0.465 4.935 4.470 -0.001 0.000 0.284 71 S C 0.608 175.285 174.600 0.129 0.000 1.327 71 S CA -0.045 58.208 58.200 0.088 0.000 1.055 71 S CB 0.063 63.304 63.200 0.069 0.000 0.868 71 S HN 1.541 nan 8.310 nan 0.000 0.506 72 S N 2.490 118.254 115.700 0.107 0.000 2.661 72 S HA 0.598 5.067 4.470 -0.001 0.000 0.265 72 S C -0.108 174.571 174.600 0.133 0.000 1.225 72 S CA -0.701 57.571 58.200 0.120 0.000 0.986 72 S CB 0.397 63.635 63.200 0.065 0.000 1.008 72 S HN 0.847 nan 8.310 nan 0.000 0.565 73 T N 1.381 116.015 114.554 0.133 0.000 2.841 73 T HA 0.705 5.055 4.350 -0.001 0.000 0.283 73 T C -0.396 174.347 174.700 0.072 0.000 1.000 73 T CA -0.615 61.565 62.100 0.133 0.000 0.977 73 T CB 1.493 70.482 68.868 0.202 0.000 0.979 73 T HN 0.961 nan 8.240 nan 0.000 0.446 74 T N -0.829 113.769 114.554 0.073 0.000 2.906 74 T HA 0.855 5.205 4.350 -0.001 0.000 0.295 74 T C -1.015 173.728 174.700 0.072 0.000 1.075 74 T CA -0.921 61.214 62.100 0.059 0.000 1.005 74 T CB 1.910 70.812 68.868 0.056 0.000 1.136 74 T HN 0.576 nan 8.240 nan 0.000 0.498 75 V N 0.550 120.507 119.914 0.072 0.000 3.000 75 V HA 0.774 4.894 4.120 -0.001 0.000 0.300 75 V C -1.438 174.719 176.094 0.105 0.000 1.251 75 V CA -0.237 62.118 62.300 0.091 0.000 0.972 75 V CB 2.261 34.141 31.823 0.094 0.000 1.065 75 V HN 1.301 nan 8.190 nan 0.000 0.431 76 S N 4.136 119.913 115.700 0.129 0.000 2.618 76 S HA 0.847 5.317 4.470 -0.001 0.000 0.277 76 S C -2.058 172.689 174.600 0.245 0.000 1.138 76 S CA -0.495 57.799 58.200 0.156 0.000 0.844 76 S CB 2.019 65.285 63.200 0.109 0.000 1.127 76 S HN 1.009 nan 8.310 nan 0.000 0.474 77 Y N 1.166 121.513 120.300 0.079 0.000 2.442 77 Y HA 0.337 4.886 4.550 -0.001 0.000 0.330 77 Y C -1.869 174.083 175.900 0.087 0.000 1.100 77 Y CA -0.987 57.158 58.100 0.074 0.000 1.034 77 Y CB 1.166 39.671 38.460 0.075 0.000 1.285 77 Y HN 0.572 nan 8.280 nan 0.000 0.440 78 D N 5.014 125.162 120.400 -0.421 0.000 2.317 78 D HA 0.441 5.080 4.640 -0.001 0.000 0.252 78 D C -0.921 175.047 176.300 -0.553 0.000 1.174 78 D CA 0.566 54.365 54.000 -0.334 0.000 0.866 78 D CB 1.785 42.450 40.800 -0.226 0.000 1.127 78 D HN 0.395 nan 8.370 nan 0.000 0.467 79 V N 2.195 121.985 119.914 -0.207 0.000 3.098 79 V HA 0.168 4.288 4.120 -0.001 0.000 0.294 79 V C -1.781 174.347 176.094 0.057 0.000 1.351 79 V CA -0.876 61.350 62.300 -0.123 0.000 0.999 79 V CB 2.676 34.478 31.823 -0.035 0.000 1.104 79 V HN 0.346 nan 8.190 nan 0.000 0.438 80 D N 4.869 125.282 120.400 0.022 0.000 2.456 80 D HA 0.317 4.957 4.640 -0.001 0.000 0.219 80 D C 1.136 177.431 176.300 -0.008 0.000 1.126 80 D CA -0.095 53.930 54.000 0.042 0.000 0.890 80 D CB 1.178 41.960 40.800 -0.030 0.000 1.025 80 D HN 0.602 nan 8.370 nan 0.000 0.511 81 L N 2.930 124.137 121.223 -0.027 0.000 2.191 81 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 81 L C 2.590 179.399 176.870 -0.102 0.000 1.103 81 L CA 1.228 55.992 54.840 -0.126 0.000 0.769 81 L CB -0.716 41.126 42.059 -0.361 0.000 0.908 81 L HN 0.456 nan 8.230 nan 0.000 0.438 82 N N -0.117 118.476 118.700 -0.179 0.000 2.364 82 N HA -0.205 4.535 4.740 -0.001 0.000 0.183 82 N C 1.653 177.012 175.510 -0.251 0.000 1.022 82 N CA 1.465 54.296 53.050 -0.364 0.000 0.883 82 N CB -0.629 37.280 38.487 -0.964 0.000 0.965 82 N HN 0.426 nan 8.380 nan 0.000 0.438 83 N N -0.396 118.202 118.700 -0.170 0.000 2.376 83 N HA -0.006 4.734 4.740 -0.001 0.000 0.177 83 N C 1.460 176.944 175.510 -0.043 0.000 1.024 83 N CA 1.059 54.048 53.050 -0.101 0.000 0.893 83 N CB 0.347 38.788 38.487 -0.076 0.000 0.980 83 N HN 0.411 nan 8.380 nan 0.000 0.439 84 V N 1.098 120.994 119.914 -0.029 0.000 2.492 84 V HA 0.103 4.223 4.120 -0.001 0.000 0.241 84 V C 1.159 177.263 176.094 0.018 0.000 1.041 84 V CA 0.694 62.998 62.300 0.007 0.000 1.057 84 V CB 0.156 31.993 31.823 0.024 0.000 0.711 84 V HN 0.060 nan 8.190 nan 0.000 0.468 85 L N 1.727 122.956 121.223 0.010 0.000 2.375 85 L HA 0.409 4.748 4.340 -0.001 0.000 0.268 85 L C -2.084 174.820 176.870 0.056 0.000 1.058 85 L CA -1.715 53.146 54.840 0.036 0.000 0.803 85 L CB 0.928 43.008 42.059 0.035 0.000 1.212 85 L HN 0.118 nan 8.230 nan 0.000 0.451 86 P HA 0.126 nan 4.420 nan 0.000 0.276 86 P C -0.173 177.227 177.300 0.167 0.000 1.252 86 P CA -0.436 62.742 63.100 0.129 0.000 0.802 86 P CB 0.884 32.669 31.700 0.141 0.000 1.035 87 E N -0.047 120.280 120.200 0.213 0.000 2.118 87 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 87 E C -0.131 176.535 176.600 0.109 0.000 0.992 87 E CA 1.479 58.001 56.400 0.203 0.000 0.804 87 E CB -0.068 29.785 29.700 0.254 0.000 0.741 87 E HN 0.492 nan 8.360 nan 0.000 0.458 88 W N 0.638 122.057 121.300 0.199 0.000 2.520 88 W HA 0.360 5.019 4.660 -0.001 0.000 0.323 88 W C -0.186 176.386 176.519 0.088 0.000 1.062 88 W CA -0.706 56.726 57.345 0.145 0.000 1.215 88 W CB 1.367 30.862 29.460 0.058 0.000 1.340 88 W HN -0.241 nan 8.180 nan 0.000 0.516 89 V N 0.248 120.344 119.914 0.304 0.000 3.182 89 V HA 0.692 4.811 4.120 -0.001 0.000 0.308 89 V C -0.864 175.292 176.094 0.102 0.000 1.240 89 V CA -1.783 60.605 62.300 0.147 0.000 1.063 89 V CB 2.251 34.105 31.823 0.053 0.000 1.076 89 V HN 0.562 nan 8.190 nan 0.000 0.446 90 R N 0.307 120.803 120.500 -0.006 0.000 2.670 90 R HA 0.828 5.167 4.340 -0.001 0.000 0.289 90 R C -1.096 175.073 176.300 -0.219 0.000 0.965 90 R CA -0.540 55.526 56.100 -0.057 0.000 0.899 90 R CB 2.295 32.559 30.300 -0.060 0.000 1.173 90 R HN 1.037 nan 8.270 nan 0.000 0.456 91 V N -0.925 118.839 119.914 -0.250 0.000 2.769 91 V HA 1.017 5.137 4.120 -0.001 0.000 0.312 91 V C 0.035 175.938 176.094 -0.318 0.000 1.058 91 V CA -0.398 61.635 62.300 -0.445 0.000 0.952 91 V CB 1.694 33.224 31.823 -0.489 0.000 1.019 91 V HN 0.911 nan 8.190 nan 0.000 0.445 92 G N 2.019 110.342 108.800 -0.794 0.000 2.606 92 G HA2 0.646 4.606 3.960 -0.001 0.000 0.300 92 G HA3 0.646 4.606 3.960 -0.001 0.000 0.300 92 G C -1.906 172.545 174.900 -0.748 0.000 1.360 92 G CA -1.005 43.729 45.100 -0.609 0.000 0.783 92 G HN 0.890 nan 8.290 nan 0.000 0.484 93 L N 0.787 121.725 121.223 -0.476 0.000 2.381 93 L HA 0.769 5.109 4.340 -0.001 0.000 0.268 93 L C 0.244 177.091 176.870 -0.039 0.000 0.997 93 L CA -0.883 53.733 54.840 -0.374 0.000 0.818 93 L CB 2.345 43.914 42.059 -0.817 0.000 1.310 93 L HN 0.814 nan 8.230 nan 0.000 0.416 94 S N 1.357 117.024 115.700 -0.055 0.000 2.667 94 S HA 1.007 5.476 4.470 -0.001 0.000 0.292 94 S C -0.897 173.605 174.600 -0.163 0.000 1.126 94 S CA -0.408 57.716 58.200 -0.127 0.000 0.881 94 S CB 2.709 65.733 63.200 -0.293 0.000 1.132 94 S HN 0.984 nan 8.310 nan 0.000 0.492 95 A N 0.537 123.271 122.820 -0.143 0.000 2.597 95 A HA 0.874 5.194 4.320 -0.001 0.000 0.292 95 A C -0.519 177.015 177.584 -0.083 0.000 1.057 95 A CA -0.291 51.684 52.037 -0.103 0.000 0.674 95 A CB 0.902 19.847 19.000 -0.091 0.000 1.278 95 A HN 2.073 nan 8.150 nan 0.000 0.416 96 T N -1.509 113.014 114.554 -0.051 0.000 2.853 96 T HA 0.868 5.218 4.350 -0.001 0.000 0.311 96 T C -0.472 174.217 174.700 -0.019 0.000 1.307 96 T CA 0.003 62.078 62.100 -0.042 0.000 1.019 96 T CB 1.461 70.302 68.868 -0.045 0.000 1.264 96 T HN 2.085 nan 8.240 nan 0.000 0.497 97 T N -1.434 113.104 114.554 -0.027 0.000 2.906 97 T HA 0.876 5.226 4.350 -0.001 0.000 0.295 97 T C 0.381 175.052 174.700 -0.048 0.000 1.061 97 T CA -0.200 61.886 62.100 -0.023 0.000 1.000 97 T CB 1.763 70.621 68.868 -0.017 0.000 1.103 97 T HN 1.204 nan 8.240 nan 0.000 0.486 98 G N 0.067 108.822 108.800 -0.074 0.000 3.359 98 G HA2 0.592 4.552 3.960 -0.001 0.000 0.187 98 G HA3 0.592 4.552 3.960 -0.001 0.000 0.187 98 G C 1.491 176.290 174.900 -0.168 0.000 1.294 98 G CA 0.005 45.036 45.100 -0.114 0.000 0.769 98 G HN 1.282 nan 8.290 nan 0.000 0.733 99 L N -0.897 120.156 121.223 -0.284 0.000 2.093 99 L HA 0.369 4.709 4.340 -0.001 0.000 0.208 99 L C 1.332 177.919 176.870 -0.471 0.000 1.085 99 L CA 1.310 55.897 54.840 -0.422 0.000 0.755 99 L CB -1.690 39.996 42.059 -0.622 0.000 0.904 99 L HN 0.418 nan 8.230 nan 0.000 0.435 100 Y N 0.190 120.379 120.300 -0.184 0.000 2.419 100 Y HA 0.612 5.162 4.550 -0.001 0.000 0.328 100 Y C 0.599 176.428 175.900 -0.118 0.000 1.162 100 Y CA -1.702 56.302 58.100 -0.161 0.000 1.174 100 Y CB 1.085 39.393 38.460 -0.254 0.000 1.228 100 Y HN 0.457 nan 8.280 nan 0.000 0.473 101 K N 0.347 120.810 120.400 0.105 0.000 2.372 101 K HA 0.872 5.191 4.320 -0.001 0.000 0.251 101 K C -1.555 175.081 176.600 0.059 0.000 1.055 101 K CA -1.121 55.197 56.287 0.052 0.000 0.879 101 K CB 3.171 35.688 32.500 0.029 0.000 1.384 101 K HN 0.729 nan 8.250 nan 0.000 0.465 102 E N -0.626 119.606 120.200 0.052 0.000 2.389 102 E HA 0.120 4.469 4.350 -0.001 0.000 0.281 102 E C -1.462 175.177 176.600 0.065 0.000 1.111 102 E CA -1.092 55.348 56.400 0.066 0.000 0.869 102 E CB 1.030 30.781 29.700 0.086 0.000 1.259 102 E HN 0.701 nan 8.360 nan 0.000 0.434 103 T N -0.293 114.309 114.554 0.079 0.000 2.897 103 T HA 0.393 4.742 4.350 -0.001 0.000 0.294 103 T C -0.146 174.617 174.700 0.105 0.000 1.004 103 T CA -0.601 61.546 62.100 0.078 0.000 1.106 103 T CB 0.204 69.124 68.868 0.086 0.000 0.949 103 T HN 0.518 nan 8.240 nan 0.000 0.520 104 N N 1.476 120.221 118.700 0.075 0.000 2.818 104 N HA 0.245 4.985 4.740 -0.001 0.000 0.301 104 N C -0.976 174.569 175.510 0.058 0.000 1.821 104 N CA -0.524 52.571 53.050 0.076 0.000 0.930 104 N CB 0.923 39.419 38.487 0.016 0.000 1.263 104 N HN 0.596 nan 8.380 nan 0.000 0.487 105 T N 1.312 115.936 114.554 0.116 0.000 2.780 105 T HA 0.292 4.641 4.350 -0.001 0.000 0.294 105 T C 0.208 175.005 174.700 0.162 0.000 0.949 105 T CA -0.122 62.039 62.100 0.102 0.000 1.074 105 T CB 0.981 69.921 68.868 0.119 0.000 0.910 105 T HN 0.100 nan 8.240 nan 0.000 0.501 106 I N 4.739 125.357 120.570 0.080 0.000 2.330 106 I HA 0.217 4.387 4.170 -0.001 0.000 0.289 106 I C 0.448 176.747 176.117 0.303 0.000 1.001 106 I CA -0.621 60.783 61.300 0.174 0.000 1.193 106 I CB 1.282 39.265 38.000 -0.029 0.000 1.345 106 I HN 0.533 nan 8.210 nan 0.000 0.461 107 L N 4.485 125.947 121.223 0.399 0.000 2.354 107 L HA 0.102 4.442 4.340 -0.001 0.000 0.212 107 L C 0.870 178.053 176.870 0.521 0.000 1.091 107 L CA 0.735 55.819 54.840 0.408 0.000 0.828 107 L CB -0.303 41.912 42.059 0.259 0.000 0.973 107 L HN 0.792 nan 8.230 nan 0.000 0.461 108 S N -2.916 113.136 115.700 0.587 0.000 2.552 108 S HA 0.555 5.024 4.470 -0.001 0.000 0.272 108 S C -2.020 173.031 174.600 0.751 0.000 1.150 108 S CA -0.793 57.719 58.200 0.521 0.000 0.849 108 S CB 1.656 65.041 63.200 0.308 0.000 1.113 108 S HN 0.099 nan 8.310 nan 0.000 0.458 109 W N 2.256 123.840 121.300 0.473 0.000 3.624 109 W HA 0.680 5.339 4.660 -0.001 0.000 0.312 109 W C -1.464 175.265 176.519 0.350 0.000 1.203 109 W CA -0.067 57.599 57.345 0.536 0.000 1.225 109 W CB 1.460 31.381 29.460 0.768 0.000 1.321 109 W HN 1.366 nan 8.180 nan 0.000 0.506 110 S N 4.618 120.382 115.700 0.107 0.000 2.569 110 S HA 0.899 5.369 4.470 -0.001 0.000 0.280 110 S C -1.628 172.612 174.600 -0.601 0.000 1.111 110 S CA -0.674 57.267 58.200 -0.432 0.000 0.887 110 S CB 2.693 65.784 63.200 -0.181 0.000 1.095 110 S HN 0.828 nan 8.310 nan 0.000 0.476 111 F N 0.402 119.564 119.950 -1.313 0.000 2.628 111 F HA 0.695 5.221 4.527 -0.001 0.000 0.309 111 F C -1.455 173.957 175.800 -0.647 0.000 1.108 111 F CA -0.010 57.416 58.000 -0.956 0.000 0.971 111 F CB 2.034 40.299 39.000 -1.225 0.000 1.279 111 F HN 0.765 nan 8.300 nan 0.000 0.441 112 T N 3.304 117.186 114.554 -1.120 0.000 2.921 112 T HA 0.545 4.894 4.350 -0.001 0.000 0.297 112 T C -1.543 172.637 174.700 -0.866 0.000 1.013 112 T CA -0.779 60.927 62.100 -0.657 0.000 0.990 112 T CB 1.596 70.297 68.868 -0.278 0.000 1.023 112 T HN 0.627 nan 8.240 nan 0.000 0.447 113 S N 2.582 118.040 115.700 -0.404 0.000 2.557 113 S HA 0.670 5.140 4.470 -0.001 0.000 0.291 113 S C -1.440 173.156 174.600 -0.007 0.000 1.116 113 S CA -0.808 57.327 58.200 -0.107 0.000 0.992 113 S CB 0.620 63.943 63.200 0.206 0.000 1.028 113 S HN 0.580 nan 8.310 nan 0.000 0.484 114 K N 3.473 123.878 120.400 0.009 0.000 2.397 114 K HA 0.518 4.837 4.320 -0.001 0.000 0.253 114 K C -1.507 175.085 176.600 -0.013 0.000 0.932 114 K CA -0.681 55.598 56.287 -0.014 0.000 0.795 114 K CB 2.189 34.662 32.500 -0.045 0.000 1.159 114 K HN 0.583 nan 8.250 nan 0.000 0.424 115 L N 2.601 123.790 121.223 -0.057 0.000 2.372 115 L HA 0.490 4.830 4.340 -0.001 0.000 0.273 115 L C -0.364 176.420 176.870 -0.144 0.000 0.989 115 L CA -0.251 54.510 54.840 -0.132 0.000 0.841 115 L CB 1.017 42.941 42.059 -0.225 0.000 1.225 115 L HN 0.765 nan 8.230 nan 0.000 0.414 124 N N 0.549 119.231 118.700 -0.029 0.000 2.482 124 N HA 0.570 5.310 4.740 -0.001 0.000 0.260 124 N C 0.106 175.623 175.510 0.011 0.000 1.236 124 N CA 0.732 53.786 53.050 0.006 0.000 0.938 124 N CB 0.822 39.323 38.487 0.023 0.000 1.128 124 N HN 0.952 nan 8.380 nan 0.000 0.448 125 S N 0.572 116.299 115.700 0.046 0.000 2.565 125 S HA 0.619 5.089 4.470 -0.001 0.000 0.269 125 S C -1.562 173.102 174.600 0.108 0.000 1.153 125 S CA -0.953 57.279 58.200 0.053 0.000 0.835 125 S CB 1.735 64.943 63.200 0.014 0.000 1.122 125 S HN 0.395 nan 8.310 nan 0.000 0.462 126 L N 1.682 122.982 121.223 0.129 0.000 2.470 126 L HA 0.830 5.170 4.340 -0.001 0.000 0.268 126 L C -1.483 175.478 176.870 0.153 0.000 0.964 126 L CA -0.018 54.939 54.840 0.195 0.000 0.839 126 L CB 1.981 44.224 42.059 0.306 0.000 1.276 126 L HN 1.156 nan 8.230 nan 0.000 0.403 127 H N 4.142 123.207 119.070 -0.009 0.000 2.865 127 H HA 0.754 5.310 4.556 -0.001 0.000 0.362 127 H C -1.853 173.368 175.328 -0.178 0.000 1.114 127 H CA -0.600 55.343 56.048 -0.174 0.000 1.208 127 H CB 1.497 31.153 29.762 -0.177 0.000 1.727 127 H HN 0.531 nan 8.280 nan 0.000 0.534 128 F N 1.362 120.639 119.950 -1.122 0.000 2.613 128 F HA 0.753 5.279 4.527 -0.001 0.000 0.310 128 F C -1.404 173.643 175.800 -1.254 0.000 1.085 128 F CA -0.937 56.361 58.000 -1.171 0.000 0.945 128 F CB 1.795 39.987 39.000 -1.346 0.000 1.298 128 F HN 0.512 nan 8.300 nan 0.000 0.455 129 S N 1.793 116.991 115.700 -0.836 0.000 2.572 129 S HA 0.773 5.243 4.470 -0.001 0.000 0.274 129 S C -2.071 172.191 174.600 -0.562 0.000 1.150 129 S CA -0.422 57.422 58.200 -0.593 0.000 0.944 129 S CB 0.642 63.656 63.200 -0.310 0.000 1.071 129 S HN 0.518 nan 8.310 nan 0.000 0.479 130 F N 3.842 123.752 119.950 -0.066 0.000 2.499 130 F HA 0.502 5.029 4.527 -0.001 0.000 0.333 130 F C 1.088 176.757 175.800 -0.219 0.000 1.138 130 F CA -0.986 56.871 58.000 -0.238 0.000 0.945 130 F CB 1.586 40.250 39.000 -0.560 0.000 1.181 130 F HN 0.514 nan 8.300 nan 0.000 0.435 131 N N 2.104 120.809 118.700 0.009 0.000 2.299 131 N HA 0.010 4.750 4.740 -0.001 0.000 0.187 131 N C -0.253 175.269 175.510 0.019 0.000 1.099 131 N CA 0.264 53.335 53.050 0.036 0.000 0.867 131 N CB 0.611 39.123 38.487 0.042 0.000 0.974 131 N HN 0.810 nan 8.380 nan 0.000 0.477 132 Q N -0.998 118.743 119.800 -0.098 0.000 2.594 132 Q HA 0.366 4.705 4.340 -0.001 0.000 0.278 132 Q C -1.893 173.969 176.000 -0.230 0.000 0.961 132 Q CA -0.775 55.006 55.803 -0.036 0.000 0.844 132 Q CB 0.544 29.323 28.738 0.070 0.000 1.475 132 Q HN -0.172 nan 8.270 nan 0.000 0.389 133 F N 0.772 120.775 119.950 0.087 0.000 2.450 133 F HA 0.630 5.157 4.527 -0.001 0.000 0.332 133 F C 0.730 176.534 175.800 0.007 0.000 1.093 133 F CA -0.679 57.321 58.000 -0.001 0.000 1.003 133 F CB 2.225 41.195 39.000 -0.051 0.000 1.151 133 F HN 0.647 nan 8.300 nan 0.000 0.474 134 S N 1.411 117.193 115.700 0.137 0.000 2.600 134 S HA 0.096 4.565 4.470 -0.001 0.000 0.265 134 S C 1.211 175.860 174.600 0.083 0.000 1.325 134 S CA -0.389 57.866 58.200 0.092 0.000 1.002 134 S CB 0.911 64.149 63.200 0.063 0.000 0.921 134 S HN 0.742 nan 8.310 nan 0.000 0.554 135 Q N 2.299 122.134 119.800 0.059 0.000 2.077 135 Q HA -0.099 4.240 4.340 -0.001 0.000 0.206 135 Q C 0.588 176.605 176.000 0.029 0.000 0.989 135 Q CA 1.671 57.499 55.803 0.042 0.000 0.853 135 Q CB -0.261 28.496 28.738 0.032 0.000 0.907 135 Q HN 0.557 nan 8.270 nan 0.000 0.418 136 N N 1.190 119.904 118.700 0.024 0.000 2.904 136 N HA 0.197 4.937 4.740 -0.001 0.000 0.257 136 N C -2.582 172.935 175.510 0.013 0.000 1.363 136 N CA -1.910 51.148 53.050 0.014 0.000 0.856 136 N CB 1.086 39.578 38.487 0.008 0.000 1.166 136 N HN 0.125 nan 8.380 nan 0.000 0.499 137 P HA 0.092 nan 4.420 nan 0.000 0.264 137 P C 0.258 177.557 177.300 -0.002 0.000 1.537 137 P CA -0.030 63.072 63.100 0.004 0.000 1.189 137 P CB 0.210 31.907 31.700 -0.005 0.000 1.687 138 K N 1.563 121.952 120.400 -0.019 0.000 2.360 138 K HA -0.121 4.199 4.320 -0.001 0.000 0.201 138 K C 0.969 177.500 176.600 -0.115 0.000 1.046 138 K CA 1.315 57.569 56.287 -0.056 0.000 0.945 138 K CB -0.033 32.410 32.500 -0.095 0.000 0.750 138 K HN 0.478 nan 8.250 nan 0.000 0.464 139 D N 0.053 120.403 120.400 -0.083 0.000 2.342 139 D HA 0.027 4.667 4.640 -0.001 0.000 0.221 139 D C 0.106 176.354 176.300 -0.087 0.000 1.101 139 D CA 0.067 53.975 54.000 -0.153 0.000 0.837 139 D CB 0.012 40.783 40.800 -0.048 0.000 0.938 139 D HN 0.044 nan 8.370 nan 0.000 0.508 140 L N 0.108 121.345 121.223 0.022 0.000 2.370 140 L HA 0.491 4.830 4.340 -0.001 0.000 0.266 140 L C -0.432 176.470 176.870 0.052 0.000 1.002 140 L CA -1.116 53.748 54.840 0.041 0.000 0.818 140 L CB 2.768 44.849 42.059 0.038 0.000 1.325 140 L HN -0.210 nan 8.230 nan 0.000 0.418 141 I N 3.497 124.072 120.570 0.009 0.000 2.337 141 I HA 0.206 4.376 4.170 -0.001 0.000 0.285 141 I C -0.790 175.315 176.117 -0.019 0.000 1.041 141 I CA -0.625 60.654 61.300 -0.034 0.000 1.199 141 I CB 1.276 39.207 38.000 -0.116 0.000 1.370 141 I HN 0.226 nan 8.210 nan 0.000 0.470 142 L N 7.287 128.498 121.223 -0.020 0.000 2.290 142 L HA 0.324 4.663 4.340 -0.001 0.000 0.284 142 L C 0.042 176.890 176.870 -0.037 0.000 1.078 142 L CA 0.271 55.092 54.840 -0.032 0.000 0.815 142 L CB 0.744 42.781 42.059 -0.036 0.000 1.162 142 L HN 0.543 nan 8.230 nan 0.000 0.435 143 Q N 1.918 121.694 119.800 -0.041 0.000 2.365 143 Q HA 0.686 5.026 4.340 -0.001 0.000 0.269 143 Q C 0.547 176.515 176.000 -0.054 0.000 1.061 143 Q CA -0.289 55.487 55.803 -0.045 0.000 0.816 143 Q CB 2.209 30.923 28.738 -0.041 0.000 1.325 143 Q HN 0.823 nan 8.270 nan 0.000 0.446 144 G N 2.253 111.021 108.800 -0.053 0.000 2.531 144 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.274 144 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.274 144 G C -0.087 174.782 174.900 -0.051 0.000 1.159 144 G CA 0.283 45.350 45.100 -0.055 0.000 0.969 144 G HN 0.733 nan 8.290 nan 0.000 0.554 145 D N 2.016 122.383 120.400 -0.054 0.000 2.339 145 D HA 0.425 5.065 4.640 -0.001 0.000 0.217 145 D C 1.479 177.746 176.300 -0.055 0.000 1.050 145 D CA 0.850 54.821 54.000 -0.049 0.000 0.856 145 D CB -0.111 40.661 40.800 -0.045 0.000 0.922 145 D HN 0.888 nan 8.370 nan 0.000 0.518 146 A N 0.706 123.486 122.820 -0.066 0.000 2.546 146 A HA 0.305 4.624 4.320 -0.001 0.000 0.243 146 A C 0.663 178.202 177.584 -0.075 0.000 1.063 146 A CA 0.620 52.607 52.037 -0.083 0.000 0.757 146 A CB 0.302 19.245 19.000 -0.094 0.000 0.991 146 A HN 0.084 nan 8.150 nan 0.000 0.503 147 T N 0.682 115.185 114.554 -0.086 0.000 2.792 147 T HA 0.630 4.979 4.350 -0.001 0.000 0.303 147 T C -0.682 173.965 174.700 -0.090 0.000 1.310 147 T CA -0.271 61.787 62.100 -0.069 0.000 1.007 147 T CB 1.516 70.358 68.868 -0.043 0.000 1.335 147 T HN 0.645 nan 8.240 nan 0.000 0.504 148 T N 3.040 117.559 114.554 -0.058 0.000 2.792 148 T HA 0.543 4.893 4.350 -0.001 0.000 0.280 148 T C -0.670 174.031 174.700 0.002 0.000 0.990 148 T CA -0.703 61.372 62.100 -0.042 0.000 0.960 148 T CB 1.079 69.950 68.868 0.006 0.000 0.939 148 T HN 0.770 nan 8.240 nan 0.000 0.439 149 D N 1.025 121.435 120.400 0.016 0.000 2.451 149 D HA 0.212 4.852 4.640 -0.001 0.000 0.259 149 D C 1.476 177.805 176.300 0.047 0.000 1.201 149 D CA -0.653 53.364 54.000 0.028 0.000 1.028 149 D CB 0.240 41.057 40.800 0.029 0.000 1.095 149 D HN 0.354 nan 8.370 nan 0.000 0.539 150 S N -1.417 114.308 115.700 0.041 0.000 2.500 150 S HA -0.149 4.320 4.470 -0.001 0.000 0.239 150 S C 0.665 175.299 174.600 0.057 0.000 0.989 150 S CA 0.611 58.837 58.200 0.045 0.000 0.951 150 S CB -0.389 62.832 63.200 0.035 0.000 0.759 150 S HN 0.484 nan 8.310 nan 0.000 0.523 151 D N 1.252 121.692 120.400 0.066 0.000 2.328 151 D HA 0.232 4.871 4.640 -0.001 0.000 0.221 151 D C 1.332 177.697 176.300 0.108 0.000 1.072 151 D CA 0.662 54.709 54.000 0.078 0.000 0.850 151 D CB 0.082 40.928 40.800 0.075 0.000 0.922 151 D HN 0.607 nan 8.370 nan 0.000 0.516 152 G N 1.482 110.356 108.800 0.123 0.000 2.143 152 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.248 152 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.248 152 G C 0.123 175.200 174.900 0.295 0.000 0.991 152 G CA -0.286 44.923 45.100 0.183 0.000 0.689 152 G HN 0.211 nan 8.290 nan 0.000 0.522 153 N N -0.455 118.374 118.700 0.215 0.000 2.417 153 N HA 0.564 5.304 4.740 -0.001 0.000 0.300 153 N C -0.402 175.108 175.510 0.000 0.000 1.102 153 N CA -0.688 52.488 53.050 0.210 0.000 0.886 153 N CB 1.884 40.457 38.487 0.144 0.000 1.203 153 N HN 0.224 nan 8.380 nan 0.000 0.496 154 L N 1.823 122.879 121.223 -0.279 0.000 2.283 154 L HA 0.228 4.568 4.340 -0.001 0.000 0.287 154 L C -0.158 176.571 176.870 -0.235 0.000 1.073 154 L CA 0.048 54.587 54.840 -0.501 0.000 0.822 154 L CB 0.149 41.557 42.059 -1.085 0.000 1.186 154 L HN 0.307 nan 8.230 nan 0.000 0.436 155 E N 6.480 126.589 120.200 -0.152 0.000 1.986 155 E HA 0.121 4.471 4.350 -0.001 0.000 0.264 155 E C 1.013 177.551 176.600 -0.103 0.000 1.023 155 E CA -0.127 56.222 56.400 -0.085 0.000 0.834 155 E CB 1.066 30.740 29.700 -0.044 0.000 1.111 155 E HN 0.768 nan 8.360 nan 0.000 0.417 156 L N 1.250 122.403 121.223 -0.117 0.000 2.079 156 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 156 L C 1.368 178.189 176.870 -0.083 0.000 1.081 156 L CA 1.340 56.109 54.840 -0.119 0.000 0.752 156 L CB -0.399 41.579 42.059 -0.136 0.000 0.896 156 L HN 0.354 nan 8.230 nan 0.000 0.433 157 T N -3.436 111.084 114.554 -0.057 0.000 2.942 157 T HA 0.356 4.706 4.350 -0.001 0.000 0.289 157 T C -0.152 174.529 174.700 -0.030 0.000 1.044 157 T CA -1.180 60.894 62.100 -0.042 0.000 1.023 157 T CB 1.804 70.654 68.868 -0.030 0.000 1.123 157 T HN -0.207 nan 8.240 nan 0.000 0.512 158 K N 1.685 122.069 120.400 -0.027 0.000 2.484 158 K HA 0.346 4.665 4.320 -0.001 0.000 0.280 158 K C 0.199 176.794 176.600 -0.009 0.000 1.013 158 K CA -0.096 56.179 56.287 -0.020 0.000 1.029 158 K CB 0.461 32.948 32.500 -0.021 0.000 0.902 158 K HN 0.708 nan 8.250 nan 0.000 0.481 159 V N -0.997 118.914 119.914 -0.005 0.000 2.962 159 V HA 0.542 4.661 4.120 -0.001 0.000 0.313 159 V C 0.174 176.270 176.094 0.003 0.000 1.099 159 V CA -0.993 61.310 62.300 0.004 0.000 0.971 159 V CB 2.135 33.964 31.823 0.011 0.000 1.028 159 V HN 0.630 nan 8.190 nan 0.000 0.430 160 S N 1.272 116.976 115.700 0.007 0.000 2.655 160 S HA 0.287 4.757 4.470 -0.001 0.000 0.265 160 S C 1.419 176.024 174.600 0.009 0.000 1.240 160 S CA 0.311 58.515 58.200 0.006 0.000 0.986 160 S CB 1.345 64.550 63.200 0.007 0.000 0.985 160 S HN 1.177 nan 8.310 nan 0.000 0.562 161 S N 1.161 116.866 115.700 0.008 0.000 2.402 161 S HA -0.139 4.331 4.470 -0.001 0.000 0.233 161 S C 1.877 176.486 174.600 0.014 0.000 1.030 161 S CA 1.796 60.003 58.200 0.011 0.000 1.003 161 S CB -0.599 62.606 63.200 0.009 0.000 0.813 161 S HN 0.774 nan 8.310 nan 0.000 0.477 162 S N -0.650 115.059 115.700 0.014 0.000 2.562 162 S HA 0.361 4.830 4.470 -0.001 0.000 0.221 162 S C 1.566 176.178 174.600 0.021 0.000 0.975 162 S CA 0.852 59.063 58.200 0.017 0.000 0.918 162 S CB -0.174 63.035 63.200 0.015 0.000 0.772 162 S HN 1.192 nan 8.310 nan 0.000 0.531 163 G N 0.678 109.490 108.800 0.021 0.000 2.176 163 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.232 163 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.232 163 G C -0.535 174.381 174.900 0.026 0.000 0.986 163 G CA -0.110 45.005 45.100 0.026 0.000 0.643 163 G HN 0.568 nan 8.290 nan 0.000 0.522 164 D N 2.775 123.189 120.400 0.022 0.000 2.425 164 D HA 0.438 5.078 4.640 -0.001 0.000 0.247 164 D C -1.261 175.051 176.300 0.020 0.000 1.147 164 D CA -0.478 53.535 54.000 0.022 0.000 0.879 164 D CB 1.379 42.190 40.800 0.018 0.000 1.179 164 D HN 0.238 nan 8.370 nan 0.000 0.456 165 P HA 0.040 nan 4.420 nan 0.000 0.272 165 P C -0.901 176.406 177.300 0.012 0.000 1.240 165 P CA -0.360 62.753 63.100 0.021 0.000 0.791 165 P CB 0.856 32.575 31.700 0.031 0.000 0.978 166 Q N -0.481 119.321 119.800 0.004 0.000 2.423 166 Q HA 0.594 4.934 4.340 -0.001 0.000 0.278 166 Q C 0.292 176.285 176.000 -0.012 0.000 1.097 166 Q CA -0.957 54.843 55.803 -0.005 0.000 0.809 166 Q CB 2.166 30.898 28.738 -0.011 0.000 1.391 166 Q HN 0.526 nan 8.270 nan 0.000 0.428 167 G N -0.322 108.464 108.800 -0.023 0.000 2.557 167 G HA2 0.319 4.278 3.960 -0.001 0.000 0.292 167 G HA3 0.319 4.278 3.960 -0.001 0.000 0.292 167 G C -0.293 174.579 174.900 -0.046 0.000 1.237 167 G CA -0.414 44.663 45.100 -0.039 0.000 0.978 167 G HN 0.645 nan 8.290 nan 0.000 0.498 168 S N -1.709 113.955 115.700 -0.060 0.000 3.559 168 S HA -0.163 4.307 4.470 -0.001 0.000 0.369 168 S C 0.332 174.903 174.600 -0.048 0.000 0.987 168 S CA 1.006 59.171 58.200 -0.058 0.000 1.187 168 S CB -1.490 61.676 63.200 -0.058 0.000 0.914 168 S HN 1.075 nan 8.310 nan 0.000 0.480 169 S N 0.133 115.807 115.700 -0.044 0.000 2.536 169 S HA 0.844 5.314 4.470 -0.001 0.000 0.298 169 S C -0.415 174.155 174.600 -0.050 0.000 1.083 169 S CA -0.048 58.126 58.200 -0.043 0.000 0.995 169 S CB 1.758 64.937 63.200 -0.036 0.000 1.058 169 S HN 1.203 nan 8.310 nan 0.000 0.488 170 V N 0.560 120.440 119.914 -0.057 0.000 2.932 170 V HA 1.048 5.167 4.120 -0.001 0.000 0.307 170 V C -0.158 175.891 176.094 -0.076 0.000 1.147 170 V CA -0.189 62.069 62.300 -0.071 0.000 0.951 170 V CB 1.117 32.893 31.823 -0.078 0.000 1.031 170 V HN 1.225 nan 8.190 nan 0.000 0.426 171 G N 3.337 112.084 108.800 -0.090 0.000 2.632 171 G HA2 0.836 4.796 3.960 -0.001 0.000 0.292 171 G HA3 0.836 4.796 3.960 -0.001 0.000 0.292 171 G C -1.439 173.401 174.900 -0.100 0.000 1.465 171 G CA -0.862 44.185 45.100 -0.089 0.000 0.824 171 G HN 1.284 nan 8.290 nan 0.000 0.509 172 R N -0.849 119.603 120.500 -0.080 0.000 2.710 172 R HA 0.854 5.194 4.340 -0.001 0.000 0.270 172 R C -1.004 175.273 176.300 -0.038 0.000 1.021 172 R CA -1.019 55.053 56.100 -0.047 0.000 0.889 172 R CB 1.865 32.179 30.300 0.023 0.000 1.243 172 R HN 1.228 nan 8.270 nan 0.000 0.464 173 A N 2.381 125.173 122.820 -0.046 0.000 2.353 173 A HA 0.676 4.996 4.320 -0.001 0.000 0.299 173 A C -1.007 176.615 177.584 0.063 0.000 1.089 173 A CA -0.845 51.184 52.037 -0.012 0.000 0.736 173 A CB 0.923 19.893 19.000 -0.050 0.000 1.195 173 A HN 0.574 nan 8.150 nan 0.000 0.447 174 L N 1.710 122.990 121.223 0.095 0.000 2.334 174 L HA 0.586 4.926 4.340 -0.001 0.000 0.273 174 L C -0.274 176.703 176.870 0.179 0.000 1.013 174 L CA -0.771 54.133 54.840 0.107 0.000 0.816 174 L CB 1.449 43.495 42.059 -0.021 0.000 1.278 174 L HN 0.716 nan 8.230 nan 0.000 0.431 175 F N 0.900 120.866 119.950 0.026 0.000 2.484 175 F HA 0.049 4.575 4.527 -0.001 0.000 0.360 175 F C 1.018 176.784 175.800 -0.058 0.000 1.101 175 F CA -0.049 57.847 58.000 -0.173 0.000 1.251 175 F CB 0.475 39.142 39.000 -0.554 0.000 1.132 175 F HN 0.374 nan 8.300 nan 0.000 0.570 176 Y N 4.461 124.275 120.300 -0.811 0.000 2.114 176 Y HA -0.045 4.505 4.550 -0.001 0.000 0.282 176 Y C 1.168 176.820 175.900 -0.413 0.000 1.165 176 Y CA 1.526 59.294 58.100 -0.553 0.000 1.148 176 Y CB -0.564 37.565 38.460 -0.552 0.000 0.972 176 Y HN 0.558 nan 8.280 nan 0.000 0.504 177 A N 1.151 123.794 122.820 -0.295 0.000 2.366 177 A HA 0.398 4.717 4.320 -0.001 0.000 0.272 177 A C -2.407 175.296 177.584 0.198 0.000 1.135 177 A CA -1.447 50.629 52.037 0.065 0.000 0.804 177 A CB -0.282 18.835 19.000 0.195 0.000 1.064 177 A HN 0.175 nan 8.150 nan 0.000 0.499 178 P HA 0.273 nan 4.420 nan 0.000 0.270 178 P C -0.785 176.794 177.300 0.465 0.000 1.223 178 P CA -0.075 63.187 63.100 0.271 0.000 0.785 178 P CB 0.694 32.516 31.700 0.204 0.000 0.923 179 V N 1.752 121.929 119.914 0.438 0.000 2.495 179 V HA 0.210 4.329 4.120 -0.001 0.000 0.298 179 V C 0.026 176.238 176.094 0.195 0.000 1.031 179 V CA -0.473 62.044 62.300 0.361 0.000 0.871 179 V CB 1.217 33.203 31.823 0.271 0.000 0.988 179 V HN 0.570 nan 8.190 nan 0.000 0.432 180 H N 5.009 123.899 119.070 -0.299 0.000 2.872 180 H HA 0.333 4.888 4.556 -0.001 0.000 0.273 180 H C 1.090 176.232 175.328 -0.311 0.000 1.205 180 H CA -0.505 54.999 56.048 -0.907 0.000 1.342 180 H CB 0.828 29.844 29.762 -1.243 0.000 1.469 180 H HN 0.811 nan 8.280 nan 0.000 0.487 181 I N 1.378 121.916 120.570 -0.054 0.000 3.578 181 I HA 0.246 4.416 4.170 -0.001 0.000 0.295 181 I C -0.339 175.876 176.117 0.164 0.000 1.280 181 I CA 0.050 61.412 61.300 0.104 0.000 1.347 181 I CB 0.273 38.400 38.000 0.212 0.000 1.051 181 I HN 0.339 nan 8.210 nan 0.000 0.460 182 W N 0.720 121.849 121.300 -0.285 0.000 3.298 182 W HA 0.567 5.227 4.660 -0.001 0.000 0.302 182 W C -1.528 174.766 176.519 -0.375 0.000 1.255 182 W CA -0.517 56.680 57.345 -0.247 0.000 1.196 182 W CB 1.405 30.827 29.460 -0.064 0.000 1.364 182 W HN -0.078 nan 8.180 nan 0.000 0.566 183 E N 2.658 122.416 120.200 -0.736 0.000 2.372 183 E HA 0.299 4.648 4.350 -0.001 0.000 0.279 183 E C -1.257 174.931 176.600 -0.687 0.000 0.946 183 E CA -0.941 55.173 56.400 -0.477 0.000 0.769 183 E CB 1.773 31.178 29.700 -0.493 0.000 1.230 183 E HN 0.307 nan 8.360 nan 0.000 0.442 184 K N 1.551 121.841 120.400 -0.183 0.000 2.527 184 K HA 0.032 4.352 4.320 -0.001 0.000 0.278 184 K C -0.281 176.176 176.600 -0.238 0.000 0.981 184 K CA 1.394 57.637 56.287 -0.074 0.000 1.009 184 K CB 0.006 32.544 32.500 0.062 0.000 0.895 184 K HN 0.656 nan 8.250 nan 0.000 0.493 185 S N -0.223 115.392 115.700 -0.142 0.000 2.981 185 S HA -0.244 4.226 4.470 -0.001 0.000 0.274 185 S C 0.055 174.505 174.600 -0.251 0.000 1.297 185 S CA 0.956 59.084 58.200 -0.121 0.000 1.266 185 S CB -1.704 61.450 63.200 -0.077 0.000 1.542 185 S HN 0.953 nan 8.310 nan 0.000 0.674 186 A N 0.947 123.415 122.820 -0.587 0.000 2.566 186 A HA 0.414 4.734 4.320 -0.001 0.000 0.245 186 A C 1.399 178.813 177.584 -0.282 0.000 1.056 186 A CA 0.520 52.192 52.037 -0.608 0.000 0.757 186 A CB 0.224 18.491 19.000 -1.222 0.000 0.979 186 A HN 0.515 nan 8.150 nan 0.000 0.508 187 V N 2.925 122.738 119.914 -0.169 0.000 2.307 187 V HA -0.025 4.095 4.120 -0.001 0.000 0.245 187 V C 1.014 177.099 176.094 -0.014 0.000 1.045 187 V CA 2.108 64.370 62.300 -0.063 0.000 1.024 187 V CB -0.511 31.275 31.823 -0.062 0.000 0.651 187 V HN 0.847 nan 8.190 nan 0.000 0.449 188 V N -1.251 118.637 119.914 -0.043 0.000 2.924 188 V HA 0.806 4.926 4.120 -0.001 0.000 0.300 188 V C -1.530 174.566 176.094 0.004 0.000 1.227 188 V CA -0.018 62.290 62.300 0.014 0.000 0.954 188 V CB 1.830 33.640 31.823 -0.020 0.000 1.055 188 V HN 0.334 nan 8.190 nan 0.000 0.429 189 A N 4.427 127.316 122.820 0.116 0.000 2.371 189 A HA 1.039 5.359 4.320 -0.001 0.000 0.311 189 A C -0.359 177.312 177.584 0.145 0.000 1.068 189 A CA 0.108 52.234 52.037 0.149 0.000 0.744 189 A CB 1.984 21.205 19.000 0.368 0.000 1.239 189 A HN 1.981 nan 8.150 nan 0.000 0.435 190 S N 0.397 116.165 115.700 0.114 0.000 2.596 190 S HA 0.925 5.394 4.470 -0.001 0.000 0.270 190 S C -0.815 173.853 174.600 0.114 0.000 1.155 190 S CA -0.590 57.627 58.200 0.030 0.000 0.827 190 S CB 1.373 64.517 63.200 -0.095 0.000 1.130 190 S HN 1.922 nan 8.310 nan 0.000 0.467 191 F N -1.273 118.693 119.950 0.027 0.000 2.713 191 F HA 0.872 5.398 4.527 -0.001 0.000 0.311 191 F C -2.011 173.701 175.800 -0.147 0.000 1.141 191 F CA -0.754 57.162 58.000 -0.140 0.000 0.939 191 F CB 1.277 40.264 39.000 -0.021 0.000 1.325 191 F HN 0.861 nan 8.300 nan 0.000 0.453 192 D N 1.118 121.501 120.400 -0.029 0.000 2.803 192 D HA 0.600 5.240 4.640 -0.001 0.000 0.218 192 D C -1.938 174.264 176.300 -0.164 0.000 1.245 192 D CA -0.458 53.479 54.000 -0.104 0.000 0.821 192 D CB 1.858 42.575 40.800 -0.138 0.000 1.626 192 D HN 1.136 nan 8.370 nan 0.000 0.487 193 A N 0.956 123.659 122.820 -0.193 0.000 2.498 193 A HA 0.885 5.205 4.320 -0.001 0.000 0.298 193 A C -0.646 176.898 177.584 -0.067 0.000 1.075 193 A CA -0.524 51.428 52.037 -0.142 0.000 0.714 193 A CB 2.012 20.730 19.000 -0.469 0.000 1.299 193 A HN 0.890 nan 8.150 nan 0.000 0.407 194 T N -0.963 113.694 114.554 0.170 0.000 2.993 194 T HA 0.755 5.104 4.350 -0.001 0.000 0.312 194 T C -0.866 174.108 174.700 0.457 0.000 1.115 194 T CA -0.497 61.732 62.100 0.215 0.000 1.027 194 T CB 0.857 69.853 68.868 0.214 0.000 1.116 194 T HN 1.718 nan 8.240 nan 0.000 0.464 195 F N -0.697 119.428 119.950 0.291 0.000 2.619 195 F HA 0.814 5.340 4.527 -0.001 0.000 0.308 195 F C -0.487 175.503 175.800 0.316 0.000 1.097 195 F CA -1.069 57.144 58.000 0.355 0.000 0.953 195 F CB 1.311 40.474 39.000 0.272 0.000 1.287 195 F HN 0.794 nan 8.300 nan 0.000 0.446 196 T N 0.768 115.626 114.554 0.506 0.000 2.895 196 T HA 0.832 5.182 4.350 -0.001 0.000 0.283 196 T C -0.944 174.046 174.700 0.484 0.000 1.014 196 T CA -0.532 61.743 62.100 0.292 0.000 1.037 196 T CB 1.616 70.583 68.868 0.164 0.000 1.006 196 T HN 0.964 nan 8.240 nan 0.000 0.468 197 F N 0.730 120.840 119.950 0.265 0.000 2.643 197 F HA 0.854 5.381 4.527 -0.001 0.000 0.314 197 F C -1.937 174.002 175.800 0.232 0.000 1.096 197 F CA -1.944 56.224 58.000 0.280 0.000 0.953 197 F CB 1.518 40.737 39.000 0.365 0.000 1.345 197 F HN 0.636 nan 8.300 nan 0.000 0.468 198 L N 3.312 124.753 121.223 0.363 0.000 2.446 198 L HA 0.632 4.971 4.340 -0.001 0.000 0.268 198 L C -1.708 175.355 176.870 0.321 0.000 0.975 198 L CA -0.667 54.328 54.840 0.257 0.000 0.848 198 L CB 1.378 43.532 42.059 0.159 0.000 1.225 198 L HN 0.701 nan 8.230 nan 0.000 0.410 199 I N 5.148 125.944 120.570 0.376 0.000 2.339 199 I HA 0.436 4.605 4.170 -0.001 0.000 0.290 199 I C -0.232 175.996 176.117 0.186 0.000 0.994 199 I CA -0.521 60.959 61.300 0.300 0.000 1.191 199 I CB 1.201 39.431 38.000 0.384 0.000 1.343 199 I HN 0.554 nan 8.210 nan 0.000 0.458 200 K N 3.994 124.471 120.400 0.129 0.000 2.385 200 K HA 0.781 5.101 4.320 -0.001 0.000 0.248 200 K C -0.981 175.658 176.600 0.066 0.000 0.955 200 K CA -0.820 55.517 56.287 0.083 0.000 0.816 200 K CB 2.563 35.106 32.500 0.071 0.000 1.250 200 K HN 0.508 nan 8.250 nan 0.000 0.434 201 S N 0.623 116.350 115.700 0.045 0.000 2.580 201 S HA 0.311 4.781 4.470 -0.001 0.000 0.281 201 S C -2.435 172.180 174.600 0.025 0.000 1.129 201 S CA -0.889 57.333 58.200 0.038 0.000 0.862 201 S CB 1.205 64.430 63.200 0.040 0.000 1.090 201 S HN 0.572 nan 8.310 nan 0.000 0.451 202 P HA 0.265 nan 4.420 nan 0.000 0.239 202 P C -0.464 176.849 177.300 0.021 0.000 1.188 202 P CA 0.162 63.275 63.100 0.022 0.000 0.794 202 P CB -0.224 31.491 31.700 0.025 0.000 0.937 203 D N 0.768 121.186 120.400 0.030 0.000 2.424 203 D HA 0.056 4.695 4.640 -0.001 0.000 0.244 203 D C 1.469 177.754 176.300 -0.026 0.000 1.134 203 D CA 0.038 54.054 54.000 0.027 0.000 0.881 203 D CB 0.889 41.729 40.800 0.066 0.000 1.191 203 D HN -0.091 nan 8.370 nan 0.000 0.445 204 R N 1.376 121.846 120.500 -0.050 0.000 2.105 204 R HA -0.097 4.242 4.340 -0.001 0.000 0.239 204 R C -0.378 175.859 176.300 -0.105 0.000 1.135 204 R CA 1.152 57.211 56.100 -0.069 0.000 0.967 204 R CB 0.292 30.553 30.300 -0.065 0.000 0.861 204 R HN 0.443 nan 8.270 nan 0.000 0.442 205 D N 1.400 121.683 120.400 -0.194 0.000 2.420 205 D HA 0.230 4.870 4.640 -0.001 0.000 0.255 205 D C -2.507 173.709 176.300 -0.140 0.000 1.185 205 D CA -1.469 52.429 54.000 -0.171 0.000 0.904 205 D CB 1.846 42.519 40.800 -0.212 0.000 1.102 205 D HN 0.196 nan 8.370 nan 0.000 0.534 206 P HA 0.364 nan 4.420 nan 0.000 0.272 206 P C -0.932 176.425 177.300 0.095 0.000 1.240 206 P CA -0.299 62.823 63.100 0.035 0.000 0.791 206 P CB 1.340 33.062 31.700 0.037 0.000 0.978 207 A N 0.508 123.379 122.820 0.085 0.000 2.608 207 A HA 0.417 4.737 4.320 -0.001 0.000 0.292 207 A C -0.222 177.400 177.584 0.064 0.000 1.066 207 A CA -0.476 51.612 52.037 0.085 0.000 0.676 207 A CB 0.811 19.766 19.000 -0.075 0.000 1.277 207 A HN 0.495 nan 8.150 nan 0.000 0.413 208 D N -0.190 120.250 120.400 0.067 0.000 2.479 208 D HA 0.410 5.050 4.640 -0.001 0.000 0.216 208 D C 0.684 177.057 176.300 0.121 0.000 1.110 208 D CA 1.355 55.419 54.000 0.106 0.000 0.841 208 D CB 1.457 42.297 40.800 0.067 0.000 1.040 208 D HN 1.337 nan 8.370 nan 0.000 0.505 209 G N 0.771 109.628 108.800 0.095 0.000 2.361 209 G HA2 0.156 4.116 3.960 -0.001 0.000 0.331 209 G HA3 0.156 4.116 3.960 -0.001 0.000 0.331 209 G C -1.742 173.164 174.900 0.010 0.000 1.324 209 G CA -0.920 44.234 45.100 0.091 0.000 0.984 209 G HN 0.023 nan 8.290 nan 0.000 0.586 210 I N 0.617 121.163 120.570 -0.040 0.000 2.647 210 I HA 0.718 4.888 4.170 -0.001 0.000 0.295 210 I C 0.262 176.310 176.117 -0.115 0.000 1.078 210 I CA -0.727 60.502 61.300 -0.118 0.000 1.048 210 I CB 2.764 40.656 38.000 -0.179 0.000 1.239 210 I HN 0.947 nan 8.210 nan 0.000 0.421 211 T N 1.577 116.056 114.554 -0.125 0.000 2.896 211 T HA 0.616 4.965 4.350 -0.001 0.000 0.297 211 T C -1.190 173.511 174.700 0.001 0.000 1.108 211 T CA -0.638 61.448 62.100 -0.023 0.000 1.004 211 T CB 2.120 70.979 68.868 -0.014 0.000 1.159 211 T HN 0.335 nan 8.240 nan 0.000 0.499 212 F N 4.402 124.370 119.950 0.030 0.000 2.444 212 F HA 0.750 5.277 4.527 -0.001 0.000 0.342 212 F C -1.448 174.459 175.800 0.178 0.000 1.121 212 F CA -1.905 56.112 58.000 0.029 0.000 0.997 212 F CB 0.929 40.061 39.000 0.219 0.000 1.130 212 F HN 0.744 nan 8.300 nan 0.000 0.454 213 F N 5.104 124.526 119.950 -0.880 0.000 2.629 213 F HA 0.846 5.373 4.527 -0.001 0.000 0.316 213 F C -1.893 173.456 175.800 -0.752 0.000 1.081 213 F CA -2.010 55.594 58.000 -0.659 0.000 0.954 213 F CB 1.211 39.982 39.000 -0.381 0.000 1.337 213 F HN 0.276 nan 8.300 nan 0.000 0.474 214 I N 2.059 122.399 120.570 -0.383 0.000 2.466 214 I HA 0.792 4.961 4.170 -0.001 0.000 0.289 214 I C -0.463 175.604 176.117 -0.084 0.000 1.026 214 I CA -0.795 60.292 61.300 -0.355 0.000 1.078 214 I CB 1.574 39.398 38.000 -0.294 0.000 1.249 214 I HN 1.052 nan 8.210 nan 0.000 0.429 215 A N 5.117 127.900 122.820 -0.061 0.000 2.567 215 A HA 0.605 4.925 4.320 -0.001 0.000 0.289 215 A C -1.010 176.589 177.584 0.025 0.000 1.177 215 A CA -0.895 51.164 52.037 0.036 0.000 0.694 215 A CB 1.167 20.247 19.000 0.133 0.000 1.292 215 A HN 0.734 nan 8.150 nan 0.000 0.425 216 N N 0.397 119.122 118.700 0.041 0.000 2.395 216 N HA -0.037 4.702 4.740 -0.001 0.000 0.246 216 N C 1.151 176.681 175.510 0.034 0.000 1.246 216 N CA 0.821 53.901 53.050 0.049 0.000 0.879 216 N CB 0.254 38.765 38.487 0.041 0.000 1.098 216 N HN 0.864 nan 8.380 nan 0.000 0.444 217 T N -2.246 112.334 114.554 0.045 0.000 2.778 217 T HA -0.191 4.158 4.350 -0.001 0.000 0.269 217 T C 0.409 175.090 174.700 -0.030 0.000 1.050 217 T CA 1.332 63.439 62.100 0.012 0.000 1.137 217 T CB -0.172 68.705 68.868 0.014 0.000 0.860 217 T HN 0.482 nan 8.240 nan 0.000 0.468 218 D N 1.473 121.858 120.400 -0.025 0.000 2.460 218 D HA 0.207 4.847 4.640 -0.001 0.000 0.229 218 D C -0.029 176.252 176.300 -0.031 0.000 1.170 218 D CA -0.011 53.963 54.000 -0.043 0.000 0.827 218 D CB -0.075 40.699 40.800 -0.043 0.000 0.973 218 D HN 0.380 nan 8.370 nan 0.000 0.496 219 T N 0.801 115.348 114.554 -0.012 0.000 2.940 219 T HA 0.307 4.656 4.350 -0.001 0.000 0.309 219 T C 0.643 175.333 174.700 -0.015 0.000 1.056 219 T CA -0.011 62.088 62.100 -0.002 0.000 1.137 219 T CB 0.733 69.633 68.868 0.054 0.000 0.976 219 T HN 0.177 nan 8.240 nan 0.000 0.547 220 S N 1.623 117.298 115.700 -0.042 0.000 2.618 220 S HA 0.595 5.065 4.470 -0.001 0.000 0.277 220 S C -0.405 174.139 174.600 -0.094 0.000 1.138 220 S CA -1.153 57.013 58.200 -0.057 0.000 0.844 220 S CB 0.801 63.968 63.200 -0.054 0.000 1.127 220 S HN 0.585 nan 8.310 nan 0.000 0.474 221 I N 2.392 122.902 120.570 -0.101 0.000 2.769 221 I HA 0.142 4.311 4.170 -0.001 0.000 0.285 221 I C -2.130 173.921 176.117 -0.109 0.000 1.173 221 I CA -1.133 60.089 61.300 -0.131 0.000 1.389 221 I CB -0.243 37.691 38.000 -0.110 0.000 1.404 221 I HN 0.454 nan 8.210 nan 0.000 0.544 222 P HA 0.011 nan 4.420 nan 0.000 0.268 222 P C -0.253 177.007 177.300 -0.065 0.000 1.205 222 P CA -0.186 62.862 63.100 -0.086 0.000 0.771 222 P CB 0.653 32.299 31.700 -0.090 0.000 0.858 223 S N 1.995 117.668 115.700 -0.046 0.000 2.533 223 S HA 0.367 4.837 4.470 -0.001 0.000 0.282 223 S C 1.355 175.937 174.600 -0.031 0.000 1.304 223 S CA 0.845 59.022 58.200 -0.038 0.000 1.063 223 S CB -1.136 62.047 63.200 -0.029 0.000 0.881 223 S HN 0.878 nan 8.310 nan 0.000 0.493 224 G N 3.084 111.865 108.800 -0.032 0.000 2.143 224 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.248 224 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.248 224 G C 0.566 175.453 174.900 -0.021 0.000 0.991 224 G CA 0.613 45.698 45.100 -0.024 0.000 0.689 224 G HN 1.482 nan 8.290 nan 0.000 0.522 225 S N -0.373 115.305 115.700 -0.037 0.000 2.710 225 S HA 0.537 5.007 4.470 -0.001 0.000 0.224 225 S C 1.365 175.937 174.600 -0.047 0.000 0.948 225 S CA 0.667 58.843 58.200 -0.040 0.000 0.949 225 S CB 0.531 63.679 63.200 -0.087 0.000 0.778 225 S HN 1.502 nan 8.310 nan 0.000 0.498 226 G N 0.303 109.079 108.800 -0.041 0.000 2.634 226 G HA2 0.494 4.453 3.960 -0.001 0.000 0.255 226 G HA3 0.494 4.453 3.960 -0.001 0.000 0.255 226 G C 0.905 175.789 174.900 -0.027 0.000 1.205 226 G CA -0.112 44.962 45.100 -0.043 0.000 0.884 226 G HN 1.054 nan 8.290 nan 0.000 0.549 227 G N 0.894 109.676 108.800 -0.030 0.000 2.629 227 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.313 227 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.313 227 G C 1.595 176.507 174.900 0.020 0.000 1.217 227 G CA 1.737 46.828 45.100 -0.016 0.000 0.994 227 G HN 1.408 nan 8.290 nan 0.000 0.549 228 R N 0.908 121.439 120.500 0.050 0.000 2.249 228 R HA 0.097 4.436 4.340 -0.001 0.000 0.230 228 R C 2.225 178.574 176.300 0.083 0.000 1.121 228 R CA 1.932 58.089 56.100 0.094 0.000 0.997 228 R CB -0.423 29.948 30.300 0.117 0.000 0.867 228 R HN 0.514 nan 8.270 nan 0.000 0.465 229 L N 1.211 122.471 121.223 0.062 0.000 2.592 229 L HA 0.195 4.535 4.340 -0.001 0.000 0.227 229 L C 0.614 177.518 176.870 0.058 0.000 1.127 229 L CA -0.075 54.823 54.840 0.097 0.000 0.884 229 L CB -0.149 41.962 42.059 0.086 0.000 1.065 229 L HN 0.205 nan 8.230 nan 0.000 0.457 230 L N 0.402 121.628 121.223 0.004 0.000 4.137 230 L HA -0.314 4.026 4.340 -0.001 0.000 0.421 230 L C 1.198 177.965 176.870 -0.172 0.000 1.162 230 L CA 0.468 55.269 54.840 -0.064 0.000 0.978 230 L CB -2.450 39.581 42.059 -0.047 0.000 1.957 230 L HN 0.571 nan 8.230 nan 0.000 0.978 231 G N -0.996 107.705 108.800 -0.165 0.000 2.153 231 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.252 231 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.252 231 G C 0.611 175.270 174.900 -0.401 0.000 0.994 231 G CA 0.576 45.534 45.100 -0.236 0.000 0.698 231 G HN 0.454 nan 8.290 nan 0.000 0.521 232 L N -2.436 118.499 121.223 -0.481 0.000 2.577 232 L HA 0.474 4.814 4.340 -0.001 0.000 0.225 232 L C 0.663 177.006 176.870 -0.880 0.000 1.053 232 L CA 0.114 54.442 54.840 -0.852 0.000 0.866 232 L CB 0.204 41.547 42.059 -1.192 0.000 1.132 232 L HN 0.120 nan 8.230 nan 0.000 0.486 233 F N 0.251 120.115 119.950 -0.144 0.000 2.522 233 F HA 0.405 4.932 4.527 -0.001 0.000 0.324 233 F C -1.608 174.146 175.800 -0.077 0.000 1.077 233 F CA -2.175 55.767 58.000 -0.096 0.000 0.944 233 F CB 0.677 39.633 39.000 -0.074 0.000 1.175 233 F HN -0.303 nan 8.300 nan 0.000 0.468 234 P HA -0.009 nan 4.420 nan 0.000 0.224 234 P C -0.512 176.819 177.300 0.051 0.000 1.157 234 P CA 1.089 64.219 63.100 0.051 0.000 0.799 234 P CB 0.382 32.102 31.700 0.032 0.000 0.809 235 D N -0.792 119.650 120.400 0.069 0.000 2.636 235 D HA 0.531 5.170 4.640 -0.001 0.000 0.275 235 D C -0.807 175.496 176.300 0.004 0.000 1.130 235 D CA -1.241 52.775 54.000 0.027 0.000 1.031 235 D CB 0.742 41.547 40.800 0.007 0.000 1.451 235 D HN 0.013 nan 8.370 nan 0.000 0.505 236 A N 0.000 122.806 122.820 -0.024 0.000 2.254 236 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 236 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 236 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 236 A HN 0.000 nan 8.150 nan 0.000 0.486