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 2a9v_1_D DATA FIRST_RESID -2 DATA SEQUENCE HHHXLKIYVV DNGGQWTHRE WRVLRELGVD TKIVPNDIDS SELDGLDGLV DATA SEQUENCE LSGGAPNIDE ELDKLGSVGK YIDDHNYPIL GICVGAQFIA LHFGASVVKA DATA SEQUENCE KHPEFGKTKV SVXHSENIFG GLPSEITVWE NHNDEIINLP DDFTLAASSA DATA SEQUENCE TCQVQGFYHK TRPIYATQFH PEVEHTQYGR DIFRNFIGIC ASYREIQKEN DATA SEQUENCE F 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.089 175.328 -0.399 0.000 0.993 -2 H CA 0.000 55.915 56.048 -0.222 0.000 1.023 -2 H CB 0.000 29.631 29.762 -0.218 0.000 1.292 -1 H N 0.663 119.547 119.070 -0.311 0.000 2.517 -1 H HA 0.632 5.189 4.556 0.001 0.000 0.317 -1 H C -0.495 174.542 175.328 -0.485 0.000 1.080 -1 H CA 0.203 56.082 56.048 -0.282 0.000 1.301 -1 H CB 0.870 30.543 29.762 -0.148 0.000 1.425 -1 H HN 0.795 nan 8.280 nan 0.000 0.471 3 K N 3.898 124.270 120.400 -0.047 0.000 2.292 3 K HA 0.648 4.969 4.320 0.001 0.000 0.270 3 K C -1.060 175.478 176.600 -0.104 0.000 1.062 3 K CA -0.244 56.015 56.287 -0.046 0.000 0.916 3 K CB 1.155 33.566 32.500 -0.148 0.000 1.166 3 K HN 0.368 nan 8.250 nan 0.000 0.458 4 I N 4.177 124.781 120.570 0.056 0.000 2.448 4 I HA 0.232 4.402 4.170 0.001 0.000 0.281 4 I C -0.759 175.544 176.117 0.311 0.000 1.027 4 I CA -0.993 60.357 61.300 0.084 0.000 1.111 4 I CB 0.577 38.648 38.000 0.118 0.000 1.236 4 I HN 0.376 nan 8.210 nan 0.000 0.452 5 Y N 5.012 125.303 120.300 -0.016 0.000 2.354 5 Y HA 0.501 5.051 4.550 0.001 0.000 0.322 5 Y C 0.309 176.252 175.900 0.071 0.000 1.253 5 Y CA -1.323 56.793 58.100 0.028 0.000 1.272 5 Y CB 1.528 39.972 38.460 -0.027 0.000 1.255 5 Y HN 0.113 nan 8.280 nan 0.000 0.500 6 V N 3.026 123.074 119.914 0.224 0.000 2.384 6 V HA 0.290 4.411 4.120 0.001 0.000 0.287 6 V C -0.525 175.650 176.094 0.135 0.000 1.020 6 V CA -1.033 61.374 62.300 0.178 0.000 0.850 6 V CB 1.345 33.282 31.823 0.189 0.000 0.987 6 V HN 0.457 nan 8.190 nan 0.000 0.436 7 V N 3.878 123.883 119.914 0.153 0.000 2.408 7 V HA 0.177 4.297 4.120 0.001 0.000 0.267 7 V C 0.229 176.421 176.094 0.163 0.000 1.047 7 V CA -0.290 62.109 62.300 0.166 0.000 0.937 7 V CB 1.311 33.280 31.823 0.244 0.000 0.999 7 V HN 0.930 nan 8.190 nan 0.000 0.472 8 D N 4.600 125.084 120.400 0.139 0.000 2.352 8 D HA 0.101 4.741 4.640 0.001 0.000 0.245 8 D C 0.542 176.937 176.300 0.158 0.000 1.224 8 D CA -0.046 54.034 54.000 0.133 0.000 0.879 8 D CB 0.466 41.324 40.800 0.096 0.000 1.057 8 D HN 0.426 nan 8.370 nan 0.000 0.491 9 N N 3.059 121.853 118.700 0.156 0.000 2.376 9 N HA 0.239 4.979 4.740 0.001 0.000 0.249 9 N C 0.630 176.215 175.510 0.126 0.000 1.140 9 N CA 0.191 53.335 53.050 0.157 0.000 0.870 9 N CB 0.875 39.428 38.487 0.110 0.000 1.124 9 N HN 0.664 nan 8.380 nan 0.000 0.505 10 G N -0.337 108.541 108.800 0.129 0.000 2.207 10 G HA2 -0.176 3.785 3.960 0.001 0.000 0.216 10 G HA3 -0.176 3.785 3.960 0.001 0.000 0.216 10 G C 0.452 175.426 174.900 0.124 0.000 1.053 10 G CA -0.275 44.897 45.100 0.120 0.000 0.764 10 G HN 0.538 nan 8.290 nan 0.000 0.495 11 G N -1.176 107.706 108.800 0.136 0.000 2.616 11 G HA2 0.505 4.465 3.960 0.001 0.000 0.268 11 G HA3 0.505 4.465 3.960 0.001 0.000 0.268 11 G C 0.334 175.298 174.900 0.107 0.000 1.213 11 G CA 0.163 45.343 45.100 0.134 0.000 0.926 11 G HN 0.547 nan 8.290 nan 0.000 0.523 12 Q N 0.142 119.979 119.800 0.061 0.000 2.349 12 Q HA -0.043 4.298 4.340 0.001 0.000 0.287 12 Q C 1.438 177.358 176.000 -0.134 0.000 1.044 12 Q CA -0.379 55.425 55.803 0.002 0.000 0.918 12 Q CB 0.342 29.026 28.738 -0.091 0.000 1.242 12 Q HN 0.798 nan 8.270 nan 0.000 0.405 13 W N 3.797 124.984 121.300 -0.189 0.000 2.424 13 W HA -0.089 4.571 4.660 0.001 0.000 0.264 13 W C 0.338 176.480 176.519 -0.628 0.000 1.229 13 W CA 0.966 58.084 57.345 -0.379 0.000 1.208 13 W CB -0.626 28.710 29.460 -0.207 0.000 1.127 13 W HN 0.424 nan 8.180 nan 0.000 0.588 14 T N 1.922 115.742 114.554 -1.223 0.000 3.380 14 T HA -0.032 4.318 4.350 0.001 0.000 0.250 14 T C 0.218 174.641 174.700 -0.461 0.000 1.082 14 T CA 0.154 61.615 62.100 -1.065 0.000 0.968 14 T CB -0.891 67.339 68.868 -1.062 0.000 1.027 14 T HN 0.112 nan 8.240 nan 0.000 0.575 15 H N 2.052 120.980 119.070 -0.236 0.000 3.356 15 H HA 0.190 4.746 4.556 0.001 0.000 0.260 15 H C 1.205 176.539 175.328 0.010 0.000 1.570 15 H CA 0.091 56.094 56.048 -0.075 0.000 1.547 15 H CB 0.202 29.932 29.762 -0.053 0.000 1.774 15 H HN 0.320 nan 8.280 nan 0.000 0.542 16 R N 1.246 121.769 120.500 0.037 0.000 2.093 16 R HA -0.079 4.261 4.340 0.001 0.000 0.224 16 R C 1.739 178.013 176.300 -0.044 0.000 1.101 16 R CA 0.784 56.869 56.100 -0.025 0.000 0.979 16 R CB 0.306 30.558 30.300 -0.080 0.000 0.877 16 R HN 0.400 nan 8.270 nan 0.000 0.441 17 E N -0.125 120.097 120.200 0.037 0.000 2.049 17 E HA -0.247 4.104 4.350 0.001 0.000 0.198 17 E C 1.417 177.994 176.600 -0.040 0.000 1.007 17 E CA 1.527 57.925 56.400 -0.004 0.000 0.809 17 E CB -0.312 29.516 29.700 0.214 0.000 0.749 17 E HN 0.400 nan 8.360 nan 0.000 0.450 18 W N 1.555 122.813 121.300 -0.070 0.000 2.358 18 W HA -0.169 4.491 4.660 0.001 0.000 0.303 18 W C 2.427 178.878 176.519 -0.112 0.000 1.208 18 W CA 1.889 59.186 57.345 -0.080 0.000 1.274 18 W CB -0.026 29.381 29.460 -0.088 0.000 1.138 18 W HN -0.084 nan 8.180 nan 0.000 0.515 19 R N -0.094 120.429 120.500 0.039 0.000 2.075 19 R HA -0.154 4.186 4.340 0.001 0.000 0.232 19 R C 1.905 177.997 176.300 -0.347 0.000 1.126 19 R CA 2.057 58.037 56.100 -0.201 0.000 0.963 19 R CB -0.610 29.706 30.300 0.027 0.000 0.858 19 R HN 0.193 nan 8.270 nan 0.000 0.435 20 V N 1.309 121.003 119.914 -0.368 0.000 2.358 20 V HA -0.240 3.881 4.120 0.001 0.000 0.246 20 V C 2.352 178.200 176.094 -0.409 0.000 1.047 20 V CA 1.615 63.648 62.300 -0.446 0.000 1.035 20 V CB -0.429 30.948 31.823 -0.743 0.000 0.658 20 V HN 0.329 nan 8.190 nan 0.000 0.452 21 L N -0.726 120.247 121.223 -0.418 0.000 2.042 21 L HA -0.172 4.169 4.340 0.001 0.000 0.210 21 L C 2.893 179.574 176.870 -0.315 0.000 1.076 21 L CA 1.483 56.167 54.840 -0.260 0.000 0.749 21 L CB -0.645 41.318 42.059 -0.160 0.000 0.893 21 L HN 0.217 nan 8.230 nan 0.000 0.432 22 R N 0.395 120.584 120.500 -0.519 0.000 2.081 22 R HA -0.154 4.186 4.340 0.001 0.000 0.235 22 R C 2.053 178.161 176.300 -0.319 0.000 1.131 22 R CA 1.416 57.199 56.100 -0.529 0.000 0.960 22 R CB -0.393 29.386 30.300 -0.870 0.000 0.856 22 R HN 0.527 nan 8.270 nan 0.000 0.436 23 E N 0.283 120.312 120.200 -0.286 0.000 2.274 23 E HA -0.078 4.273 4.350 0.001 0.000 0.194 23 E C 1.321 177.836 176.600 -0.143 0.000 0.996 23 E CA 0.532 56.817 56.400 -0.190 0.000 0.840 23 E CB 0.065 29.658 29.700 -0.178 0.000 0.772 23 E HN 0.260 nan 8.360 nan 0.000 0.491 24 L N -0.066 121.071 121.223 -0.143 0.000 2.653 24 L HA 0.230 4.571 4.340 0.001 0.000 0.232 24 L C 0.941 177.763 176.870 -0.080 0.000 1.169 24 L CA 0.019 54.805 54.840 -0.088 0.000 0.951 24 L CB 0.168 42.195 42.059 -0.053 0.000 1.181 24 L HN 0.168 nan 8.230 nan 0.000 0.460 25 G N 0.325 109.063 108.800 -0.103 0.000 2.160 25 G HA2 -0.220 3.741 3.960 0.001 0.000 0.244 25 G HA3 -0.220 3.741 3.960 0.001 0.000 0.244 25 G C -0.053 174.806 174.900 -0.069 0.000 1.022 25 G CA 0.008 45.059 45.100 -0.081 0.000 0.741 25 G HN 0.132 nan 8.290 nan 0.000 0.508 26 V N 0.087 119.946 119.914 -0.091 0.000 2.612 26 V HA 0.542 4.663 4.120 0.001 0.000 0.301 26 V C 0.270 176.323 176.094 -0.068 0.000 1.046 26 V CA -0.629 61.635 62.300 -0.061 0.000 0.946 26 V CB 1.932 33.729 31.823 -0.043 0.000 1.003 26 V HN 0.333 nan 8.190 nan 0.000 0.459 27 D N 2.436 122.833 120.400 -0.005 0.000 2.352 27 D HA 0.332 4.973 4.640 0.001 0.000 0.245 27 D C -0.267 176.099 176.300 0.109 0.000 1.224 27 D CA 0.433 54.457 54.000 0.040 0.000 0.879 27 D CB 0.842 41.689 40.800 0.078 0.000 1.057 27 D HN 0.653 nan 8.370 nan 0.000 0.491 28 T N 3.260 117.842 114.554 0.047 0.000 2.912 28 T HA 0.552 4.902 4.350 0.001 0.000 0.299 28 T C -1.195 173.558 174.700 0.089 0.000 1.052 28 T CA -0.834 61.310 62.100 0.075 0.000 0.996 28 T CB 0.820 69.645 68.868 -0.071 0.000 1.070 28 T HN 0.148 nan 8.240 nan 0.000 0.465 29 K N 3.596 123.828 120.400 -0.280 0.000 2.435 29 K HA 0.549 4.870 4.320 0.001 0.000 0.251 29 K C -0.689 175.738 176.600 -0.289 0.000 0.954 29 K CA -0.733 55.325 56.287 -0.382 0.000 0.820 29 K CB 2.127 34.066 32.500 -0.934 0.000 1.292 29 K HN 0.617 nan 8.250 nan 0.000 0.436 30 I N 1.846 122.240 120.570 -0.293 0.000 2.365 30 I HA 0.237 4.407 4.170 0.001 0.000 0.291 30 I C 0.315 176.322 176.117 -0.183 0.000 1.004 30 I CA -0.930 60.234 61.300 -0.227 0.000 1.311 30 I CB 1.277 39.032 38.000 -0.407 0.000 1.401 30 I HN 0.248 nan 8.210 nan 0.000 0.491 31 V N 4.153 124.027 119.914 -0.067 0.000 2.960 31 V HA 0.693 4.814 4.120 0.001 0.000 0.315 31 V C -2.684 173.430 176.094 0.033 0.000 1.087 31 V CA -2.436 59.852 62.300 -0.020 0.000 0.982 31 V CB 1.506 33.342 31.823 0.021 0.000 1.039 31 V HN 0.474 nan 8.190 nan 0.000 0.437 32 P HA 0.245 nan 4.420 nan 0.000 0.274 32 P C -0.162 177.234 177.300 0.161 0.000 1.231 32 P CA -0.205 62.950 63.100 0.092 0.000 0.790 32 P CB 0.476 32.222 31.700 0.075 0.000 0.951 33 N N 0.369 119.187 118.700 0.196 0.000 2.485 33 N HA -0.093 4.647 4.740 0.001 0.000 0.199 33 N C 0.007 175.669 175.510 0.254 0.000 1.236 33 N CA 0.235 53.457 53.050 0.286 0.000 0.852 33 N CB -0.827 37.818 38.487 0.263 0.000 1.018 33 N HN 0.337 nan 8.380 nan 0.000 0.457 34 D N -1.194 119.337 120.400 0.218 0.000 2.620 34 D HA 0.122 4.762 4.640 0.001 0.000 0.260 34 D C 0.141 176.559 176.300 0.196 0.000 1.367 34 D CA -0.641 53.465 54.000 0.176 0.000 0.805 34 D CB -0.610 40.248 40.800 0.096 0.000 1.096 34 D HN 0.304 nan 8.370 nan 0.000 0.488 35 I N 0.749 121.459 120.570 0.233 0.000 2.836 35 I HA 0.011 4.181 4.170 0.001 0.000 0.285 35 I C 0.386 176.623 176.117 0.200 0.000 1.174 35 I CA -0.104 61.286 61.300 0.149 0.000 1.405 35 I CB 0.707 38.743 38.000 0.060 0.000 1.385 35 I HN -0.069 nan 8.210 nan 0.000 0.594 36 D N 4.472 124.951 120.400 0.132 0.000 2.458 36 D HA -0.083 4.557 4.640 0.001 0.000 0.243 36 D C 0.953 177.348 176.300 0.159 0.000 1.146 36 D CA 0.387 54.474 54.000 0.146 0.000 0.877 36 D CB 1.406 42.261 40.800 0.092 0.000 1.176 36 D HN 0.642 nan 8.370 nan 0.000 0.461 37 S N 2.261 118.124 115.700 0.272 0.000 2.387 37 S HA -0.216 4.255 4.470 0.001 0.000 0.230 37 S C 2.065 176.813 174.600 0.246 0.000 1.035 37 S CA 1.919 60.317 58.200 0.329 0.000 1.014 37 S CB -0.072 63.361 63.200 0.388 0.000 0.836 37 S HN 0.641 nan 8.310 nan 0.000 0.466 38 S N 0.978 116.773 115.700 0.157 0.000 2.419 38 S HA -0.053 4.417 4.470 0.001 0.000 0.233 38 S C 1.549 176.212 174.600 0.106 0.000 1.016 38 S CA 0.939 59.217 58.200 0.130 0.000 0.974 38 S CB -0.592 62.654 63.200 0.077 0.000 0.786 38 S HN 0.607 nan 8.310 nan 0.000 0.492 39 E N 1.120 121.361 120.200 0.068 0.000 2.333 39 E HA -0.005 4.345 4.350 0.001 0.000 0.198 39 E C 1.351 177.941 176.600 -0.018 0.000 1.007 39 E CA 0.814 57.233 56.400 0.033 0.000 0.845 39 E CB -0.259 29.459 29.700 0.031 0.000 0.766 39 E HN 0.654 nan 8.360 nan 0.000 0.507 40 L N 0.920 122.111 121.223 -0.054 0.000 2.667 40 L HA 0.137 4.478 4.340 0.001 0.000 0.232 40 L C 0.058 176.854 176.870 -0.124 0.000 1.138 40 L CA -0.348 54.364 54.840 -0.214 0.000 0.921 40 L CB 0.079 41.881 42.059 -0.429 0.000 1.180 40 L HN -0.211 nan 8.230 nan 0.000 0.487 41 D N 1.354 121.837 120.400 0.137 0.000 2.414 41 D HA 0.281 4.921 4.640 0.001 0.000 0.242 41 D C 1.287 177.641 176.300 0.090 0.000 1.129 41 D CA 1.166 55.303 54.000 0.229 0.000 0.885 41 D CB 1.179 42.088 40.800 0.182 0.000 1.198 41 D HN 0.233 nan 8.370 nan 0.000 0.437 42 G N 0.995 109.878 108.800 0.138 0.000 2.143 42 G HA2 -0.251 3.710 3.960 0.001 0.000 0.248 42 G HA3 -0.251 3.710 3.960 0.001 0.000 0.248 42 G C 0.242 175.074 174.900 -0.113 0.000 0.991 42 G CA 0.003 45.119 45.100 0.028 0.000 0.689 42 G HN 0.411 nan 8.290 nan 0.000 0.522 43 L N -0.388 120.701 121.223 -0.223 0.000 2.454 43 L HA 0.451 4.792 4.340 0.001 0.000 0.256 43 L C 0.991 177.535 176.870 -0.544 0.000 1.136 43 L CA -0.740 53.783 54.840 -0.529 0.000 0.804 43 L CB 0.504 42.058 42.059 -0.842 0.000 1.181 43 L HN -0.047 nan 8.230 nan 0.000 0.469 44 D N 0.165 120.272 120.400 -0.489 0.000 2.360 44 D HA 0.226 4.866 4.640 0.001 0.000 0.210 44 D C 0.487 176.495 176.300 -0.487 0.000 1.047 44 D CA 0.403 54.199 54.000 -0.339 0.000 0.854 44 D CB 1.320 42.022 40.800 -0.164 0.000 0.936 44 D HN 0.683 nan 8.370 nan 0.000 0.514 45 G N 0.109 108.471 108.800 -0.730 0.000 2.368 45 G HA2 0.448 4.409 3.960 0.001 0.000 0.293 45 G HA3 0.448 4.409 3.960 0.001 0.000 0.293 45 G C -2.064 172.689 174.900 -0.245 0.000 1.467 45 G CA -0.756 44.075 45.100 -0.448 0.000 0.804 45 G HN 0.021 nan 8.290 nan 0.000 0.535 46 L N 0.245 121.550 121.223 0.138 0.000 2.408 46 L HA 0.641 4.981 4.340 0.001 0.000 0.268 46 L C -0.548 176.450 176.870 0.213 0.000 0.986 46 L CA -1.164 53.788 54.840 0.186 0.000 0.820 46 L CB 2.445 44.639 42.059 0.224 0.000 1.303 46 L HN 0.389 nan 8.230 nan 0.000 0.411 47 V N 4.526 124.532 119.914 0.154 0.000 2.370 47 V HA 0.354 4.475 4.120 0.001 0.000 0.283 47 V C 0.073 176.223 176.094 0.092 0.000 1.023 47 V CA -0.500 61.825 62.300 0.040 0.000 0.857 47 V CB 1.647 33.519 31.823 0.082 0.000 0.985 47 V HN 0.485 nan 8.190 nan 0.000 0.443 48 L N 5.218 126.477 121.223 0.060 0.000 2.295 48 L HA 0.377 4.717 4.340 0.001 0.000 0.288 48 L C 0.953 177.858 176.870 0.058 0.000 1.079 48 L CA 0.036 54.940 54.840 0.107 0.000 0.830 48 L CB 0.974 43.115 42.059 0.136 0.000 1.200 48 L HN 0.812 nan 8.230 nan 0.000 0.438 49 S N 2.354 118.113 115.700 0.097 0.000 2.600 49 S HA 0.451 4.922 4.470 0.001 0.000 0.265 49 S C 0.601 175.233 174.600 0.053 0.000 1.325 49 S CA -0.279 57.978 58.200 0.095 0.000 1.002 49 S CB 1.451 64.734 63.200 0.138 0.000 0.921 49 S HN 0.620 nan 8.310 nan 0.000 0.554 50 G N -0.093 108.760 108.800 0.088 0.000 2.653 50 G HA2 0.581 4.542 3.960 0.001 0.000 0.265 50 G HA3 0.581 4.542 3.960 0.001 0.000 0.265 50 G C 0.369 175.348 174.900 0.131 0.000 1.237 50 G CA -0.345 44.820 45.100 0.108 0.000 0.946 50 G HN 1.287 nan 8.290 nan 0.000 0.522 51 G N -1.439 107.445 108.800 0.140 0.000 2.899 51 G HA2 0.658 4.619 3.960 0.001 0.000 0.137 51 G HA3 0.658 4.619 3.960 0.001 0.000 0.137 51 G C -0.067 174.914 174.900 0.133 0.000 1.198 51 G CA 0.407 45.579 45.100 0.119 0.000 1.126 51 G HN 1.340 nan 8.290 nan 0.000 0.589 52 A N 0.738 123.620 122.820 0.103 0.000 2.386 52 A HA 0.576 4.896 4.320 0.001 0.000 0.246 52 A C -0.823 176.834 177.584 0.121 0.000 1.089 52 A CA -0.061 52.040 52.037 0.106 0.000 0.790 52 A CB 0.114 19.165 19.000 0.085 0.000 1.042 52 A HN 0.348 nan 8.150 nan 0.000 0.497 53 P HA -0.002 nan 4.420 nan 0.000 0.233 53 P C -0.410 176.957 177.300 0.113 0.000 1.167 53 P CA 0.760 63.946 63.100 0.144 0.000 0.770 53 P CB 0.034 31.805 31.700 0.119 0.000 0.837 54 N N 0.308 119.058 118.700 0.084 0.000 2.407 54 N HA 0.169 4.910 4.740 0.001 0.000 0.277 54 N C 0.728 176.279 175.510 0.068 0.000 0.995 54 N CA -0.560 52.532 53.050 0.071 0.000 0.903 54 N CB 2.282 40.803 38.487 0.057 0.000 1.218 54 N HN -0.082 nan 8.380 nan 0.000 0.487 55 I N 1.477 122.087 120.570 0.067 0.000 2.493 55 I HA -0.246 3.924 4.170 0.001 0.000 0.254 55 I C 1.303 177.493 176.117 0.121 0.000 1.160 55 I CA 1.291 62.635 61.300 0.073 0.000 1.445 55 I CB 0.193 38.242 38.000 0.082 0.000 1.086 55 I HN 0.466 nan 8.210 nan 0.000 0.433 56 D N 0.390 120.849 120.400 0.098 0.000 2.271 56 D HA -0.287 4.353 4.640 0.001 0.000 0.207 56 D C 1.593 177.950 176.300 0.094 0.000 0.983 56 D CA 1.209 55.264 54.000 0.093 0.000 0.878 56 D CB -0.481 40.359 40.800 0.067 0.000 0.920 56 D HN 0.540 nan 8.370 nan 0.000 0.479 57 E N 0.032 120.289 120.200 0.094 0.000 2.152 57 E HA -0.070 4.281 4.350 0.001 0.000 0.192 57 E C 1.307 177.978 176.600 0.119 0.000 0.983 57 E CA 0.666 57.120 56.400 0.091 0.000 0.818 57 E CB 0.225 29.972 29.700 0.079 0.000 0.758 57 E HN 0.150 nan 8.360 nan 0.000 0.467 58 E N 0.031 120.333 120.200 0.170 0.000 2.548 58 E HA 0.031 4.382 4.350 0.001 0.000 0.206 58 E C 1.201 178.008 176.600 0.345 0.000 1.005 58 E CA -0.104 56.452 56.400 0.259 0.000 0.951 58 E CB 0.592 30.480 29.700 0.314 0.000 1.035 58 E HN 0.115 nan 8.360 nan 0.000 0.470 59 L N 2.259 123.633 121.223 0.252 0.000 2.265 59 L HA -0.129 4.212 4.340 0.001 0.000 0.215 59 L C 1.584 178.476 176.870 0.036 0.000 1.117 59 L CA 1.670 56.632 54.840 0.202 0.000 0.782 59 L CB -0.236 41.915 42.059 0.152 0.000 0.914 59 L HN 0.070 nan 8.230 nan 0.000 0.441 60 D N -1.652 118.770 120.400 0.037 0.000 2.378 60 D HA -0.182 4.459 4.640 0.001 0.000 0.222 60 D C 1.073 177.331 176.300 -0.069 0.000 0.980 60 D CA 0.586 54.579 54.000 -0.013 0.000 0.907 60 D CB -0.071 40.737 40.800 0.014 0.000 0.899 60 D HN 0.274 nan 8.370 nan 0.000 0.527 61 K N -0.081 120.254 120.400 -0.109 0.000 2.358 61 K HA 0.121 4.441 4.320 0.001 0.000 0.200 61 K C 1.721 178.008 176.600 -0.521 0.000 1.030 61 K CA -0.396 55.775 56.287 -0.193 0.000 1.097 61 K CB 0.179 32.669 32.500 -0.016 0.000 0.862 61 K HN 0.108 nan 8.250 nan 0.000 0.534 62 L N 1.393 122.202 121.223 -0.689 0.000 2.013 62 L HA -0.106 4.234 4.340 0.001 0.000 0.212 62 L C 1.938 178.520 176.870 -0.481 0.000 1.073 62 L CA 2.270 56.612 54.840 -0.829 0.000 0.753 62 L CB -1.070 40.706 42.059 -0.472 0.000 0.890 62 L HN 0.260 nan 8.230 nan 0.000 0.432 63 G N -1.654 106.961 108.800 -0.308 0.000 2.422 63 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 63 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 63 G C 1.545 176.266 174.900 -0.298 0.000 1.146 63 G CA 1.089 46.052 45.100 -0.228 0.000 0.769 63 G HN 0.591 nan 8.290 nan 0.000 0.547 64 S N 0.431 115.923 115.700 -0.347 0.000 2.355 64 S HA -0.081 4.390 4.470 0.001 0.000 0.222 64 S C 2.249 176.311 174.600 -0.898 0.000 1.031 64 S CA 1.230 59.148 58.200 -0.470 0.000 0.993 64 S CB -0.556 62.454 63.200 -0.315 0.000 0.859 64 S HN 0.094 nan 8.310 nan 0.000 0.453 65 V N 2.453 121.931 119.914 -0.726 0.000 2.515 65 V HA -0.029 4.091 4.120 0.001 0.000 0.250 65 V C 2.771 178.570 176.094 -0.491 0.000 1.058 65 V CA 1.677 63.609 62.300 -0.613 0.000 1.064 65 V CB -1.551 30.141 31.823 -0.218 0.000 0.675 65 V HN 0.654 nan 8.190 nan 0.000 0.461 66 G N -0.594 107.879 108.800 -0.546 0.000 2.432 66 G HA2 -0.282 3.679 3.960 0.001 0.000 0.219 66 G HA3 -0.282 3.679 3.960 0.001 0.000 0.219 66 G C 1.640 176.211 174.900 -0.548 0.000 1.135 66 G CA 0.933 45.548 45.100 -0.807 0.000 0.767 66 G HN 0.486 nan 8.290 nan 0.000 0.550 67 K N -0.761 119.424 120.400 -0.359 0.000 2.103 67 K HA -0.049 4.272 4.320 0.001 0.000 0.204 67 K C 2.176 178.777 176.600 0.000 0.000 1.052 67 K CA 0.742 56.926 56.287 -0.171 0.000 0.945 67 K CB -0.171 32.248 32.500 -0.136 0.000 0.722 67 K HN 0.335 nan 8.250 nan 0.000 0.443 68 Y N 0.862 121.163 120.300 0.001 0.000 2.224 68 Y HA -0.148 4.402 4.550 0.001 0.000 0.289 68 Y C 1.962 177.953 175.900 0.152 0.000 1.146 68 Y CA 0.565 58.764 58.100 0.165 0.000 1.182 68 Y CB -0.610 37.928 38.460 0.130 0.000 0.983 68 Y HN 0.029 nan 8.280 nan 0.000 0.524 69 I N -0.079 120.562 120.570 0.118 0.000 2.202 69 I HA -0.265 3.906 4.170 0.001 0.000 0.242 69 I C 1.837 177.975 176.117 0.034 0.000 1.091 69 I CA 1.596 62.936 61.300 0.068 0.000 1.368 69 I CB -0.321 37.669 38.000 -0.017 0.000 1.058 69 I HN 0.061 nan 8.210 nan 0.000 0.410 70 D N 0.595 120.981 120.400 -0.023 0.000 2.178 70 D HA -0.147 4.494 4.640 0.001 0.000 0.202 70 D C 1.597 177.844 176.300 -0.089 0.000 0.974 70 D CA 1.114 55.105 54.000 -0.014 0.000 0.841 70 D CB -0.280 40.518 40.800 -0.003 0.000 0.953 70 D HN 0.279 nan 8.370 nan 0.000 0.478 71 D N -0.844 119.454 120.400 -0.170 0.000 2.323 71 D HA 0.010 4.650 4.640 0.001 0.000 0.209 71 D C -0.096 175.825 176.300 -0.632 0.000 0.973 71 D CA 0.564 54.316 54.000 -0.413 0.000 0.874 71 D CB 0.165 40.614 40.800 -0.585 0.000 0.930 71 D HN 0.355 nan 8.370 nan 0.000 0.521 72 H N -1.278 117.668 119.070 -0.206 0.000 2.667 72 H HA 0.364 4.921 4.556 0.001 0.000 0.353 72 H C -0.013 175.040 175.328 -0.460 0.000 1.072 72 H CA -0.532 55.227 56.048 -0.483 0.000 1.214 72 H CB 1.283 30.498 29.762 -0.911 0.000 1.600 72 H HN -0.223 nan 8.280 nan 0.000 0.527 73 N N 1.048 119.587 118.700 -0.268 0.000 2.299 73 N HA -0.012 4.729 4.740 0.001 0.000 0.187 73 N C -0.420 174.916 175.510 -0.290 0.000 1.099 73 N CA -0.220 52.754 53.050 -0.127 0.000 0.867 73 N CB 0.421 38.956 38.487 0.079 0.000 0.974 73 N HN 0.446 nan 8.380 nan 0.000 0.477 74 Y N 0.041 120.157 120.300 -0.306 0.000 2.335 74 Y HA 0.427 4.978 4.550 0.001 0.000 0.348 74 Y C -2.582 173.041 175.900 -0.463 0.000 1.280 74 Y CA -3.775 53.860 58.100 -0.775 0.000 1.504 74 Y CB -1.120 37.115 38.460 -0.374 0.000 1.366 74 Y HN -0.163 nan 8.280 nan 0.000 0.621 75 P HA 0.262 nan 4.420 nan 0.000 0.271 75 P C -0.874 176.683 177.300 0.429 0.000 1.216 75 P CA 0.291 63.461 63.100 0.117 0.000 0.776 75 P CB 0.539 32.232 31.700 -0.011 0.000 0.881 76 I N 2.950 123.794 120.570 0.457 0.000 2.498 76 I HA 0.369 4.540 4.170 0.001 0.000 0.290 76 I C -0.708 175.535 176.117 0.211 0.000 1.032 76 I CA -0.963 60.557 61.300 0.366 0.000 1.073 76 I CB 1.934 40.081 38.000 0.246 0.000 1.251 76 I HN 0.124 nan 8.210 nan 0.000 0.426 77 L N 5.891 127.004 121.223 -0.184 0.000 2.325 77 L HA 0.804 5.144 4.340 0.001 0.000 0.281 77 L C -0.151 176.547 176.870 -0.288 0.000 1.004 77 L CA 0.041 54.587 54.840 -0.490 0.000 0.823 77 L CB 1.489 42.773 42.059 -1.292 0.000 1.236 77 L HN 0.612 nan 8.230 nan 0.000 0.415 78 G N 5.858 114.524 108.800 -0.222 0.000 2.372 78 G HA2 0.640 4.601 3.960 0.001 0.000 0.323 78 G HA3 0.640 4.601 3.960 0.001 0.000 0.323 78 G C -1.016 173.730 174.900 -0.257 0.000 1.152 78 G CA -0.438 44.566 45.100 -0.161 0.000 0.906 78 G HN 0.585 nan 8.290 nan 0.000 0.460 79 I N 2.095 122.534 120.570 -0.219 0.000 2.389 79 I HA 0.269 4.439 4.170 0.001 0.000 0.288 79 I C 1.049 177.005 176.117 -0.268 0.000 0.999 79 I CA -0.348 60.785 61.300 -0.277 0.000 1.129 79 I CB 1.303 39.189 38.000 -0.190 0.000 1.288 79 I HN 0.858 nan 8.210 nan 0.000 0.444 80 C N 4.141 123.233 119.300 -0.348 0.000 1.976 80 C HA -0.312 4.148 4.460 0.001 0.000 0.111 80 C C 2.335 177.204 174.990 -0.202 0.000 0.830 80 C CA 1.368 60.216 59.018 -0.284 0.000 0.873 80 C CB -1.507 26.040 27.740 -0.320 0.000 3.215 80 C HN 0.665 nan 8.230 nan 0.000 1.057 81 V N 2.235 122.035 119.914 -0.190 0.000 2.469 81 V HA -0.055 4.065 4.120 0.001 0.000 0.251 81 V C 2.602 178.380 176.094 -0.526 0.000 1.064 81 V CA 3.140 65.224 62.300 -0.360 0.000 1.066 81 V CB -1.284 30.300 31.823 -0.398 0.000 0.667 81 V HN 1.075 nan 8.190 nan 0.000 0.461 82 G N -0.500 108.118 108.800 -0.303 0.000 2.418 82 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 82 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 82 G C 1.777 176.648 174.900 -0.049 0.000 1.158 82 G CA 1.013 46.032 45.100 -0.135 0.000 0.771 82 G HN 0.615 nan 8.290 nan 0.000 0.545 83 A N 0.400 123.154 122.820 -0.109 0.000 1.902 83 A HA -0.098 4.222 4.320 0.001 0.000 0.217 83 A C 2.344 179.993 177.584 0.108 0.000 1.181 83 A CA 1.946 53.952 52.037 -0.051 0.000 0.623 83 A CB -0.404 18.511 19.000 -0.142 0.000 0.818 83 A HN 0.470 nan 8.150 nan 0.000 0.443 84 Q N -1.620 118.188 119.800 0.014 0.000 2.123 84 Q HA -0.084 4.257 4.340 0.001 0.000 0.199 84 Q C 1.817 177.943 176.000 0.209 0.000 0.966 84 Q CA 1.118 56.957 55.803 0.060 0.000 0.845 84 Q CB -0.235 28.486 28.738 -0.027 0.000 0.907 84 Q HN 0.667 nan 8.270 nan 0.000 0.439 85 F N 0.782 120.786 119.950 0.089 0.000 2.146 85 F HA -0.145 4.383 4.527 0.001 0.000 0.298 85 F C 2.092 177.997 175.800 0.174 0.000 1.096 85 F CA 0.507 58.567 58.000 0.100 0.000 1.275 85 F CB -0.741 38.298 39.000 0.065 0.000 1.008 85 F HN 0.035 nan 8.300 nan 0.000 0.480 86 I N -0.090 120.722 120.570 0.402 0.000 2.163 86 I HA -0.355 3.815 4.170 0.001 0.000 0.243 86 I C 2.632 179.053 176.117 0.507 0.000 1.085 86 I CA 1.394 62.977 61.300 0.471 0.000 1.347 86 I CB -0.752 37.469 38.000 0.369 0.000 1.044 86 I HN 0.073 nan 8.210 nan 0.000 0.408 87 A N 0.861 123.858 122.820 0.295 0.000 1.851 87 A HA -0.203 4.118 4.320 0.001 0.000 0.216 87 A C 2.306 179.989 177.584 0.166 0.000 1.195 87 A CA 1.601 53.677 52.037 0.066 0.000 0.622 87 A CB -1.038 17.919 19.000 -0.072 0.000 0.831 87 A HN 0.384 nan 8.150 nan 0.000 0.444 88 L N -1.570 119.768 121.223 0.191 0.000 2.042 88 L HA -0.247 4.094 4.340 0.001 0.000 0.210 88 L C 2.679 179.648 176.870 0.166 0.000 1.076 88 L CA 1.904 56.842 54.840 0.163 0.000 0.749 88 L CB -0.667 41.498 42.059 0.176 0.000 0.893 88 L HN 0.661 nan 8.230 nan 0.000 0.432 89 H N -0.441 118.702 119.070 0.122 0.000 2.421 89 H HA -0.161 4.395 4.556 0.001 0.000 0.298 89 H C 1.406 176.643 175.328 -0.151 0.000 1.087 89 H CA 1.556 57.580 56.048 -0.039 0.000 1.330 89 H CB 0.017 29.732 29.762 -0.079 0.000 1.388 89 H HN 0.235 nan 8.280 nan 0.000 0.526 90 F N -1.005 119.011 119.950 0.109 0.000 2.641 90 F HA 0.284 4.811 4.527 0.001 0.000 0.302 90 F C 1.687 177.537 175.800 0.083 0.000 1.098 90 F CA 0.500 58.572 58.000 0.121 0.000 1.318 90 F CB 0.758 40.031 39.000 0.456 0.000 1.035 90 F HN 0.335 nan 8.300 nan 0.000 0.551 91 G N 0.333 109.217 108.800 0.139 0.000 2.131 91 G HA2 -0.104 3.857 3.960 0.001 0.000 0.223 91 G HA3 -0.104 3.857 3.960 0.001 0.000 0.223 91 G C 0.402 175.343 174.900 0.068 0.000 0.990 91 G CA -0.196 44.949 45.100 0.076 0.000 0.671 91 G HN 0.609 nan 8.290 nan 0.000 0.521 92 A N -0.239 122.620 122.820 0.065 0.000 2.280 92 A HA 0.822 5.143 4.320 0.001 0.000 0.268 92 A C 0.840 178.426 177.584 0.003 0.000 1.111 92 A CA 0.839 52.870 52.037 -0.010 0.000 0.814 92 A CB 0.529 19.466 19.000 -0.106 0.000 1.093 92 A HN 1.183 nan 8.150 nan 0.000 0.498 93 S N -1.276 114.416 115.700 -0.013 0.000 2.593 93 S HA 0.581 5.052 4.470 0.001 0.000 0.297 93 S C -0.766 173.838 174.600 0.008 0.000 1.112 93 S CA -0.569 57.635 58.200 0.006 0.000 1.043 93 S CB 1.634 64.837 63.200 0.004 0.000 1.054 93 S HN 0.579 nan 8.310 nan 0.000 0.516 94 V N 2.898 122.831 119.914 0.032 0.000 2.407 94 V HA 0.625 4.745 4.120 0.001 0.000 0.291 94 V C -0.201 175.920 176.094 0.046 0.000 1.018 94 V CA -0.604 61.721 62.300 0.042 0.000 0.842 94 V CB 1.210 33.072 31.823 0.066 0.000 0.996 94 V HN 0.788 nan 8.190 nan 0.000 0.426 95 V N 1.895 121.836 119.914 0.045 0.000 3.074 95 V HA 0.648 4.768 4.120 0.001 0.000 0.314 95 V C -0.205 175.921 176.094 0.052 0.000 1.117 95 V CA -1.340 60.985 62.300 0.042 0.000 1.014 95 V CB 1.927 33.769 31.823 0.031 0.000 1.057 95 V HN 0.758 nan 8.190 nan 0.000 0.438 96 K N 2.071 122.498 120.400 0.044 0.000 2.447 96 K HA 0.500 4.821 4.320 0.001 0.000 0.281 96 K C 0.384 177.012 176.600 0.045 0.000 1.031 96 K CA 0.370 56.682 56.287 0.042 0.000 1.019 96 K CB 0.593 33.109 32.500 0.027 0.000 0.918 96 K HN 1.212 nan 8.250 nan 0.000 0.476 97 A N 4.732 127.586 122.820 0.057 0.000 2.498 97 A HA 0.044 4.365 4.320 0.001 0.000 0.239 97 A C 0.679 178.289 177.584 0.042 0.000 1.068 97 A CA -0.036 52.042 52.037 0.067 0.000 0.766 97 A CB 0.354 19.401 19.000 0.078 0.000 1.003 97 A HN 0.958 nan 8.150 nan 0.000 0.497 98 K N 0.480 120.915 120.400 0.059 0.000 2.057 98 K HA -0.132 4.189 4.320 0.001 0.000 0.207 98 K C 0.327 176.965 176.600 0.064 0.000 1.049 98 K CA 1.782 58.101 56.287 0.053 0.000 0.931 98 K CB -0.023 32.516 32.500 0.065 0.000 0.714 98 K HN 0.843 nan 8.250 nan 0.000 0.440 99 H N 1.249 120.314 119.070 -0.008 0.000 2.675 99 H HA 0.202 4.759 4.556 0.001 0.000 0.258 99 H C -2.664 172.625 175.328 -0.065 0.000 1.271 99 H CA -2.439 53.593 56.048 -0.027 0.000 1.462 99 H CB 0.774 30.527 29.762 -0.015 0.000 1.467 99 H HN -0.105 nan 8.280 nan 0.000 0.501 100 P HA -0.038 nan 4.420 nan 0.000 0.265 100 P C -0.623 176.599 177.300 -0.131 0.000 1.187 100 P CA 0.381 63.383 63.100 -0.165 0.000 0.766 100 P CB 1.046 32.658 31.700 -0.147 0.000 0.820 101 E N 1.580 121.587 120.200 -0.322 0.000 2.183 101 E HA 0.565 4.916 4.350 0.001 0.000 0.271 101 E C -1.157 175.399 176.600 -0.073 0.000 0.919 101 E CA -0.518 55.800 56.400 -0.136 0.000 0.781 101 E CB 1.543 31.197 29.700 -0.076 0.000 1.140 101 E HN 0.334 nan 8.360 nan 0.000 0.402 102 F N 1.691 121.507 119.950 -0.223 0.000 2.573 102 F HA 0.537 5.065 4.527 0.001 0.000 0.316 102 F C 0.193 175.684 175.800 -0.515 0.000 1.148 102 F CA 0.423 58.223 58.000 -0.333 0.000 0.940 102 F CB 1.421 40.285 39.000 -0.226 0.000 1.214 102 F HN 0.678 nan 8.300 nan 0.000 0.448 103 G N 4.554 112.176 108.800 -1.964 0.000 2.587 103 G HA2 -0.159 3.801 3.960 0.001 0.000 0.212 103 G HA3 -0.159 3.801 3.960 0.001 0.000 0.212 103 G C -1.058 173.205 174.900 -1.062 0.000 1.327 103 G CA -0.795 42.981 45.100 -2.206 0.000 0.898 103 G HN 0.793 nan 8.290 nan 0.000 0.551 104 K N 0.760 120.873 120.400 -0.479 0.000 2.416 104 K HA 0.484 4.804 4.320 0.001 0.000 0.283 104 K C -0.350 176.175 176.600 -0.125 0.000 1.037 104 K CA 0.766 56.986 56.287 -0.111 0.000 0.995 104 K CB 0.485 32.998 32.500 0.021 0.000 0.938 104 K HN 0.526 nan 8.250 nan 0.000 0.475 105 T N 3.374 117.879 114.554 -0.082 0.000 2.971 105 T HA 0.173 4.523 4.350 0.001 0.000 0.304 105 T C -0.832 173.829 174.700 -0.065 0.000 1.038 105 T CA -0.965 61.090 62.100 -0.074 0.000 1.007 105 T CB 1.364 70.191 68.868 -0.067 0.000 1.055 105 T HN 0.207 nan 8.240 nan 0.000 0.451 106 K N 2.511 122.877 120.400 -0.056 0.000 2.322 106 K HA 0.491 4.811 4.320 0.001 0.000 0.283 106 K C -0.596 175.960 176.600 -0.073 0.000 1.042 106 K CA -0.270 55.983 56.287 -0.057 0.000 0.958 106 K CB 0.991 33.467 32.500 -0.042 0.000 0.984 106 K HN 0.389 nan 8.250 nan 0.000 0.473 107 V N 2.511 122.366 119.914 -0.098 0.000 2.540 107 V HA 0.197 4.317 4.120 0.001 0.000 0.302 107 V C -0.068 175.971 176.094 -0.092 0.000 1.035 107 V CA -0.836 61.401 62.300 -0.105 0.000 0.873 107 V CB 2.080 33.796 31.823 -0.179 0.000 0.992 107 V HN 0.690 nan 8.190 nan 0.000 0.428 108 S N 3.453 119.107 115.700 -0.077 0.000 2.531 108 S HA 0.487 4.958 4.470 0.001 0.000 0.279 108 S C 0.041 174.579 174.600 -0.104 0.000 1.305 108 S CA -0.316 57.835 58.200 -0.081 0.000 1.058 108 S CB 1.162 64.320 63.200 -0.071 0.000 0.899 108 S HN 0.475 nan 8.310 nan 0.000 0.493 112 S N 2.802 118.611 115.700 0.182 0.000 4.175 112 S HA 0.127 4.598 4.470 0.001 0.000 0.193 112 S C 0.454 175.159 174.600 0.174 0.000 1.373 112 S CA 0.125 58.429 58.200 0.173 0.000 0.908 112 S CB -0.071 63.172 63.200 0.072 0.000 1.547 112 S HN 0.430 nan 8.310 nan 0.000 0.440 113 E N 1.168 121.502 120.200 0.223 0.000 2.392 113 E HA 0.395 4.746 4.350 0.001 0.000 0.269 113 E C 0.448 177.028 176.600 -0.033 0.000 0.924 113 E CA -0.981 55.462 56.400 0.071 0.000 0.784 113 E CB 1.325 31.048 29.700 0.038 0.000 1.292 113 E HN 0.432 nan 8.360 nan 0.000 0.447 114 N N 0.450 119.064 118.700 -0.143 0.000 1.276 114 N HA -0.419 4.322 4.740 0.001 0.000 0.137 114 N C 1.090 176.398 175.510 -0.337 0.000 0.642 114 N CA 2.246 55.140 53.050 -0.260 0.000 0.986 114 N CB -1.292 37.018 38.487 -0.294 0.000 1.277 114 N HN 0.619 nan 8.380 nan 0.000 0.495 115 I N -4.042 116.188 120.570 -0.567 0.000 2.614 115 I HA 0.098 4.269 4.170 0.001 0.000 0.258 115 I C 1.103 176.884 176.117 -0.561 0.000 1.189 115 I CA 1.282 62.202 61.300 -0.634 0.000 1.462 115 I CB -0.538 36.962 38.000 -0.834 0.000 1.092 115 I HN 0.325 nan 8.210 nan 0.000 0.442 116 F N 2.418 122.351 119.950 -0.029 0.000 2.660 116 F HA 0.439 4.966 4.527 0.001 0.000 0.302 116 F C 1.760 177.558 175.800 -0.004 0.000 1.103 116 F CA -0.560 57.456 58.000 0.026 0.000 1.340 116 F CB -0.714 38.346 39.000 0.099 0.000 1.048 116 F HN 0.003 nan 8.300 nan 0.000 0.551 117 G N -0.142 108.693 108.800 0.059 0.000 2.380 117 G HA2 0.356 4.316 3.960 0.001 0.000 0.242 117 G HA3 0.356 4.316 3.960 0.001 0.000 0.242 117 G C 1.147 176.066 174.900 0.033 0.000 1.298 117 G CA 0.235 45.357 45.100 0.037 0.000 0.878 117 G HN 0.654 nan 8.290 nan 0.000 0.542 118 G N 0.503 109.317 108.800 0.024 0.000 2.184 118 G HA2 -0.231 3.730 3.960 0.001 0.000 0.264 118 G HA3 -0.231 3.730 3.960 0.001 0.000 0.264 118 G C 0.381 175.245 174.900 -0.060 0.000 0.975 118 G CA 0.503 45.607 45.100 0.007 0.000 0.642 118 G HN 0.738 nan 8.290 nan 0.000 0.536 119 L N 2.413 123.581 121.223 -0.091 0.000 2.395 119 L HA 0.539 4.880 4.340 0.001 0.000 0.269 119 L C -0.971 175.742 176.870 -0.262 0.000 1.133 119 L CA -1.862 52.795 54.840 -0.305 0.000 0.812 119 L CB 0.461 42.430 42.059 -0.150 0.000 1.125 119 L HN 0.029 nan 8.230 nan 0.000 0.452 120 P HA 0.149 nan 4.420 nan 0.000 0.277 120 P C 0.258 177.473 177.300 -0.142 0.000 1.271 120 P CA -0.472 62.511 63.100 -0.196 0.000 0.795 120 P CB 0.574 32.178 31.700 -0.159 0.000 1.101 121 S N -1.785 113.861 115.700 -0.089 0.000 2.507 121 S HA -0.067 4.404 4.470 0.001 0.000 0.235 121 S C 0.507 175.061 174.600 -0.077 0.000 0.988 121 S CA 0.582 58.735 58.200 -0.079 0.000 0.944 121 S CB -0.470 62.693 63.200 -0.062 0.000 0.762 121 S HN 0.635 nan 8.310 nan 0.000 0.526 122 E N 0.252 120.411 120.200 -0.069 0.000 2.304 122 E HA 0.587 4.938 4.350 0.001 0.000 0.277 122 E C -1.177 175.401 176.600 -0.037 0.000 0.898 122 E CA -0.829 55.537 56.400 -0.056 0.000 0.764 122 E CB 1.838 31.515 29.700 -0.038 0.000 1.216 122 E HN 0.547 nan 8.360 nan 0.000 0.419 123 I N -0.498 120.047 120.570 -0.042 0.000 2.969 123 I HA 0.596 4.767 4.170 0.001 0.000 0.307 123 I C -0.705 175.399 176.117 -0.022 0.000 1.149 123 I CA -0.774 60.533 61.300 0.013 0.000 1.008 123 I CB 2.466 40.480 38.000 0.023 0.000 1.232 123 I HN 0.210 nan 8.210 nan 0.000 0.435 124 T N 4.251 118.820 114.554 0.024 0.000 2.767 124 T HA 0.563 4.914 4.350 0.001 0.000 0.288 124 T C -0.100 174.598 174.700 -0.004 0.000 0.963 124 T CA -0.463 61.639 62.100 0.004 0.000 1.019 124 T CB 1.306 70.199 68.868 0.043 0.000 0.923 124 T HN 0.623 nan 8.240 nan 0.000 0.468 125 V N 0.917 120.792 119.914 -0.066 0.000 2.960 125 V HA 0.684 4.804 4.120 0.001 0.000 0.315 125 V C -0.911 175.277 176.094 0.156 0.000 1.087 125 V CA -1.372 60.892 62.300 -0.060 0.000 0.982 125 V CB 2.159 33.624 31.823 -0.597 0.000 1.039 125 V HN 0.938 nan 8.190 nan 0.000 0.437 126 W N 2.608 123.981 121.300 0.121 0.000 2.331 126 W HA 0.512 5.172 4.660 0.001 0.000 0.306 126 W C -0.624 176.048 176.519 0.256 0.000 1.162 126 W CA -0.128 57.291 57.345 0.124 0.000 1.232 126 W CB 1.535 31.079 29.460 0.141 0.000 1.235 126 W HN 0.744 nan 8.180 nan 0.000 0.479 127 E N 3.847 123.850 120.200 -0.329 0.000 2.202 127 E HA 0.167 4.517 4.350 0.001 0.000 0.272 127 E C -0.915 175.542 176.600 -0.238 0.000 0.951 127 E CA -0.748 55.616 56.400 -0.059 0.000 0.813 127 E CB 2.119 31.821 29.700 0.002 0.000 1.151 127 E HN 0.407 nan 8.360 nan 0.000 0.398 128 N N 1.623 120.471 118.700 0.246 0.000 2.946 128 N HA 0.061 4.801 4.740 0.001 0.000 0.213 128 N C -2.083 173.650 175.510 0.372 0.000 1.440 128 N CA -0.282 52.951 53.050 0.304 0.000 0.745 128 N CB 0.003 38.704 38.487 0.356 0.000 1.471 128 N HN 0.623 nan 8.380 nan 0.000 0.569 129 H N -0.909 118.261 119.070 0.166 0.000 2.954 129 H HA 0.559 5.115 4.556 0.001 0.000 0.361 129 H C -0.600 174.782 175.328 0.090 0.000 1.122 129 H CA -0.867 55.254 56.048 0.122 0.000 1.217 129 H CB 0.971 30.793 29.762 0.101 0.000 1.776 129 H HN -0.035 nan 8.280 nan 0.000 0.533 130 N N 1.403 120.146 118.700 0.070 0.000 2.282 130 N HA 0.043 4.783 4.740 0.001 0.000 0.185 130 N C -0.693 174.863 175.510 0.077 0.000 1.099 130 N CA 0.224 53.281 53.050 0.012 0.000 0.878 130 N CB 0.526 39.022 38.487 0.015 0.000 0.993 130 N HN 0.642 nan 8.380 nan 0.000 0.481 131 D N 0.504 121.010 120.400 0.177 0.000 2.374 131 D HA 0.286 4.926 4.640 0.001 0.000 0.239 131 D C 0.105 176.560 176.300 0.259 0.000 0.991 131 D CA -0.285 53.815 54.000 0.166 0.000 0.960 131 D CB 2.060 42.928 40.800 0.113 0.000 1.284 131 D HN 0.195 nan 8.370 nan 0.000 0.512 132 E N -0.478 119.813 120.200 0.152 0.000 2.390 132 E HA 0.536 4.886 4.350 0.001 0.000 0.277 132 E C -1.206 175.418 176.600 0.039 0.000 0.939 132 E CA -0.819 55.650 56.400 0.114 0.000 0.769 132 E CB 1.400 31.192 29.700 0.154 0.000 1.251 132 E HN 0.238 nan 8.360 nan 0.000 0.450 133 I N 2.985 123.552 120.570 -0.005 0.000 2.342 133 I HA 0.333 4.504 4.170 0.001 0.000 0.291 133 I C 0.149 176.227 176.117 -0.065 0.000 1.010 133 I CA -0.504 60.763 61.300 -0.054 0.000 1.308 133 I CB 0.559 38.483 38.000 -0.127 0.000 1.400 133 I HN 0.491 nan 8.210 nan 0.000 0.488 134 I N 2.642 123.176 120.570 -0.060 0.000 3.108 134 I HA 0.602 4.773 4.170 0.001 0.000 0.312 134 I C -0.302 175.770 176.117 -0.074 0.000 1.095 134 I CA -1.002 60.263 61.300 -0.058 0.000 1.000 134 I CB 1.743 39.729 38.000 -0.023 0.000 1.229 134 I HN 0.495 nan 8.210 nan 0.000 0.454 135 N N 1.416 120.077 118.700 -0.065 0.000 2.725 135 N HA -0.180 4.560 4.740 0.001 0.000 0.251 135 N C -0.720 174.741 175.510 -0.081 0.000 1.031 135 N CA 0.469 53.485 53.050 -0.057 0.000 0.720 135 N CB -1.421 37.047 38.487 -0.031 0.000 0.930 135 N HN 0.641 nan 8.380 nan 0.000 0.543 136 L N 1.121 122.261 121.223 -0.138 0.000 2.534 136 L HA 0.218 4.559 4.340 0.001 0.000 0.271 136 L C -1.437 175.396 176.870 -0.061 0.000 1.178 136 L CA -0.799 53.919 54.840 -0.204 0.000 0.907 136 L CB 0.047 41.895 42.059 -0.351 0.000 1.164 136 L HN 0.109 nan 8.230 nan 0.000 0.482 137 P HA 0.100 nan 4.420 nan 0.000 0.271 137 P C -0.112 177.210 177.300 0.036 0.000 1.233 137 P CA -0.225 62.917 63.100 0.071 0.000 0.789 137 P CB 0.499 32.288 31.700 0.147 0.000 0.951 138 D N 0.100 120.483 120.400 -0.028 0.000 2.350 138 D HA -0.116 4.525 4.640 0.001 0.000 0.216 138 D C 0.701 176.902 176.300 -0.165 0.000 0.968 138 D CA 1.037 54.992 54.000 -0.075 0.000 0.894 138 D CB -0.513 40.248 40.800 -0.065 0.000 0.909 138 D HN 0.400 nan 8.370 nan 0.000 0.520 139 D N -0.455 119.789 120.400 -0.260 0.000 2.309 139 D HA -0.080 4.560 4.640 0.001 0.000 0.212 139 D C 0.164 175.922 176.300 -0.903 0.000 0.968 139 D CA 0.617 54.242 54.000 -0.625 0.000 0.882 139 D CB -0.127 40.131 40.800 -0.904 0.000 0.918 139 D HN 0.225 nan 8.370 nan 0.000 0.503 140 F N -0.017 119.711 119.950 -0.369 0.000 2.458 140 F HA 0.379 4.907 4.527 0.001 0.000 0.330 140 F C 0.755 176.369 175.800 -0.310 0.000 1.082 140 F CA -0.944 56.868 58.000 -0.313 0.000 0.995 140 F CB 1.536 40.405 39.000 -0.218 0.000 1.170 140 F HN -0.456 nan 8.300 nan 0.000 0.478 141 T N 3.871 118.264 114.554 -0.268 0.000 2.767 141 T HA 0.326 4.676 4.350 0.001 0.000 0.288 141 T C -0.637 173.883 174.700 -0.300 0.000 0.963 141 T CA -0.425 61.408 62.100 -0.445 0.000 1.019 141 T CB 0.879 69.180 68.868 -0.946 0.000 0.923 141 T HN 0.355 nan 8.240 nan 0.000 0.468 142 L N 3.904 125.053 121.223 -0.122 0.000 2.369 142 L HA 0.524 4.865 4.340 0.001 0.000 0.279 142 L C 0.947 177.852 176.870 0.057 0.000 1.108 142 L CA 0.215 55.050 54.840 -0.009 0.000 0.852 142 L CB 0.037 42.088 42.059 -0.013 0.000 1.169 142 L HN 0.774 nan 8.230 nan 0.000 0.452 143 A N 4.479 127.324 122.820 0.043 0.000 2.140 143 A HA 0.782 5.103 4.320 0.001 0.000 0.209 143 A C 0.726 178.199 177.584 -0.185 0.000 1.181 143 A CA 0.635 52.694 52.037 0.036 0.000 0.824 143 A CB -0.010 18.998 19.000 0.014 0.000 0.879 143 A HN 0.902 nan 8.150 nan 0.000 0.480 144 A N -0.961 121.752 122.820 -0.179 0.000 2.547 144 A HA 0.701 5.021 4.320 0.001 0.000 0.297 144 A C -0.650 176.913 177.584 -0.035 0.000 1.056 144 A CA -0.184 51.758 52.037 -0.157 0.000 0.688 144 A CB 1.067 19.917 19.000 -0.251 0.000 1.282 144 A HN 0.360 nan 8.150 nan 0.000 0.400 145 S N -0.016 115.666 115.700 -0.031 0.000 2.618 145 S HA 0.874 5.344 4.470 0.001 0.000 0.277 145 S C -0.220 174.371 174.600 -0.015 0.000 1.138 145 S CA -0.120 58.077 58.200 -0.005 0.000 0.844 145 S CB 1.856 65.046 63.200 -0.017 0.000 1.127 145 S HN 1.702 nan 8.310 nan 0.000 0.474 146 S N 0.260 115.958 115.700 -0.003 0.000 2.677 146 S HA 0.806 5.277 4.470 0.001 0.000 0.304 146 S C 0.983 175.559 174.600 -0.040 0.000 1.108 146 S CA -0.275 57.910 58.200 -0.026 0.000 0.944 146 S CB 1.233 64.425 63.200 -0.014 0.000 1.127 146 S HN 0.951 nan 8.310 nan 0.000 0.511 147 A N 0.808 123.588 122.820 -0.067 0.000 2.019 147 A HA 0.035 4.355 4.320 0.001 0.000 0.219 147 A C 1.987 179.506 177.584 -0.110 0.000 1.164 147 A CA 1.985 53.973 52.037 -0.082 0.000 0.644 147 A CB -1.443 17.502 19.000 -0.091 0.000 0.805 147 A HN 1.197 nan 8.150 nan 0.000 0.449 148 T N -5.883 108.580 114.554 -0.151 0.000 3.023 148 T HA 0.299 4.650 4.350 0.001 0.000 0.253 148 T C 0.239 174.922 174.700 -0.028 0.000 1.038 148 T CA 0.341 62.313 62.100 -0.213 0.000 0.962 148 T CB -0.411 68.107 68.868 -0.583 0.000 1.018 148 T HN 0.579 nan 8.240 nan 0.000 0.521 149 C N 1.566 120.878 119.300 0.020 0.000 2.789 149 C HA 0.457 4.918 4.460 0.001 0.000 0.367 149 C C 1.374 176.395 174.990 0.051 0.000 1.062 149 C CA -0.608 58.460 59.018 0.084 0.000 1.297 149 C CB 0.713 28.573 27.740 0.199 0.000 1.794 149 C HN 0.563 nan 8.230 nan 0.000 0.474 150 Q N 2.484 122.301 119.800 0.028 0.000 2.096 150 Q HA -0.059 4.281 4.340 0.001 0.000 0.204 150 Q C 0.613 176.621 176.000 0.015 0.000 0.982 150 Q CA 1.575 57.383 55.803 0.009 0.000 0.850 150 Q CB 0.277 29.011 28.738 -0.007 0.000 0.901 150 Q HN 0.749 nan 8.270 nan 0.000 0.422 151 V N 2.295 122.219 119.914 0.017 0.000 2.258 151 V HA 0.060 4.181 4.120 0.001 0.000 0.258 151 V C 0.402 176.550 176.094 0.091 0.000 1.121 151 V CA -0.121 62.197 62.300 0.030 0.000 0.942 151 V CB 0.979 32.770 31.823 -0.053 0.000 1.170 151 V HN 0.314 nan 8.190 nan 0.000 0.487 152 Q N 2.581 122.455 119.800 0.125 0.000 2.394 152 Q HA 0.281 4.622 4.340 0.001 0.000 0.218 152 Q C 0.989 177.116 176.000 0.212 0.000 0.907 152 Q CA 0.675 56.593 55.803 0.192 0.000 0.919 152 Q CB 1.632 30.506 28.738 0.227 0.000 1.051 152 Q HN 0.772 nan 8.270 nan 0.000 0.538 153 G N 0.973 109.884 108.800 0.184 0.000 2.753 153 G HA2 0.537 4.497 3.960 0.001 0.000 0.297 153 G HA3 0.537 4.497 3.960 0.001 0.000 0.297 153 G C -1.309 173.746 174.900 0.258 0.000 1.430 153 G CA -0.584 44.621 45.100 0.174 0.000 1.040 153 G HN 0.074 nan 8.290 nan 0.000 0.530 154 F N 0.278 120.376 119.950 0.246 0.000 2.713 154 F HA 0.846 5.373 4.527 0.001 0.000 0.311 154 F C -1.614 174.412 175.800 0.377 0.000 1.141 154 F CA -2.035 56.061 58.000 0.159 0.000 0.939 154 F CB 1.412 40.376 39.000 -0.060 0.000 1.325 154 F HN 0.747 nan 8.300 nan 0.000 0.453 155 Y N -0.936 119.665 120.300 0.501 0.000 2.534 155 Y HA 0.521 5.071 4.550 0.001 0.000 0.345 155 Y C -0.983 175.135 175.900 0.364 0.000 1.031 155 Y CA -1.416 56.899 58.100 0.357 0.000 1.022 155 Y CB 0.763 39.428 38.460 0.342 0.000 1.292 155 Y HN 0.987 nan 8.280 nan 0.000 0.459 156 H N 3.266 122.466 119.070 0.217 0.000 2.732 156 H HA 0.226 4.783 4.556 0.001 0.000 0.351 156 H C 0.180 175.472 175.328 -0.060 0.000 1.090 156 H CA 0.554 56.441 56.048 -0.269 0.000 1.431 156 H CB 1.606 31.071 29.762 -0.495 0.000 1.447 156 H HN 0.959 nan 8.280 nan 0.000 0.582 157 K N 1.548 121.819 120.400 -0.214 0.000 2.288 157 K HA -0.057 4.263 4.320 0.001 0.000 0.201 157 K C 1.451 178.131 176.600 0.133 0.000 1.048 157 K CA 1.555 57.851 56.287 0.016 0.000 0.956 157 K CB 0.459 32.888 32.500 -0.119 0.000 0.746 157 K HN 0.680 nan 8.250 nan 0.000 0.461 158 T N -2.865 111.851 114.554 0.269 0.000 2.954 158 T HA 0.216 4.567 4.350 0.001 0.000 0.252 158 T C 0.700 175.447 174.700 0.078 0.000 0.983 158 T CA -0.508 61.689 62.100 0.161 0.000 0.941 158 T CB 0.370 69.312 68.868 0.123 0.000 1.141 158 T HN -0.108 nan 8.240 nan 0.000 0.500 159 R N 2.140 122.617 120.500 -0.039 0.000 2.668 159 R HA 0.493 4.834 4.340 0.001 0.000 0.279 159 R C -2.750 173.443 176.300 -0.178 0.000 0.976 159 R CA -2.424 53.544 56.100 -0.221 0.000 0.978 159 R CB 0.829 30.793 30.300 -0.561 0.000 1.133 159 R HN 0.057 nan 8.270 nan 0.000 0.484 160 P HA 0.163 nan 4.420 nan 0.000 0.231 160 P C -0.834 176.271 177.300 -0.326 0.000 1.811 160 P CA 0.330 63.339 63.100 -0.150 0.000 1.051 160 P CB -0.101 31.663 31.700 0.107 0.000 1.951 161 I N 3.072 123.282 120.570 -0.600 0.000 2.436 161 I HA 0.394 4.565 4.170 0.001 0.000 0.289 161 I C -0.485 175.318 176.117 -0.523 0.000 1.010 161 I CA -0.968 60.140 61.300 -0.319 0.000 1.098 161 I CB 1.519 39.498 38.000 -0.034 0.000 1.266 161 I HN 0.070 nan 8.210 nan 0.000 0.434 162 Y N 4.258 124.594 120.300 0.060 0.000 2.524 162 Y HA 0.835 5.386 4.550 0.001 0.000 0.347 162 Y C -0.086 175.619 175.900 -0.324 0.000 1.005 162 Y CA -1.044 57.008 58.100 -0.080 0.000 1.025 162 Y CB 2.248 40.637 38.460 -0.117 0.000 1.275 162 Y HN 0.559 nan 8.280 nan 0.000 0.460 163 A N 1.079 123.667 122.820 -0.388 0.000 2.517 163 A HA 0.749 5.070 4.320 0.001 0.000 0.297 163 A C -0.971 176.289 177.584 -0.541 0.000 1.050 163 A CA -0.677 50.966 52.037 -0.657 0.000 0.694 163 A CB 1.156 19.428 19.000 -1.215 0.000 1.277 163 A HN 0.779 nan 8.150 nan 0.000 0.400 164 T N -0.564 113.691 114.554 -0.498 0.000 2.848 164 T HA 0.471 4.821 4.350 0.001 0.000 0.285 164 T C 0.457 174.826 174.700 -0.552 0.000 0.995 164 T CA -0.442 61.296 62.100 -0.604 0.000 0.970 164 T CB 1.801 70.013 68.868 -1.094 0.000 0.976 164 T HN 0.544 nan 8.240 nan 0.000 0.441 165 Q N 1.755 121.332 119.800 -0.372 0.000 2.230 165 Q HA 0.151 4.492 4.340 0.001 0.000 0.202 165 Q C 0.326 176.163 176.000 -0.271 0.000 0.963 165 Q CA 0.886 56.519 55.803 -0.282 0.000 0.866 165 Q CB -0.472 28.143 28.738 -0.205 0.000 0.931 165 Q HN 0.817 nan 8.270 nan 0.000 0.452 166 F N -1.356 118.532 119.950 -0.104 0.000 2.348 166 F HA 0.448 4.976 4.527 0.001 0.000 0.308 166 F C 0.159 175.884 175.800 -0.125 0.000 1.175 166 F CA -0.951 57.035 58.000 -0.024 0.000 1.080 166 F CB 0.260 39.323 39.000 0.105 0.000 1.341 166 F HN -0.111 nan 8.300 nan 0.000 0.518 167 H N 1.574 120.911 119.070 0.446 0.000 2.700 167 H HA 0.204 4.760 4.556 0.001 0.000 0.269 167 H C -1.911 173.658 175.328 0.401 0.000 1.222 167 H CA -1.574 54.673 56.048 0.332 0.000 1.254 167 H CB 0.793 30.777 29.762 0.370 0.000 1.413 167 H HN 0.393 nan 8.280 nan 0.000 0.507 168 P HA -0.176 nan 4.420 nan 0.000 0.221 168 P C 1.314 178.880 177.300 0.444 0.000 1.145 168 P CA 1.044 64.402 63.100 0.431 0.000 0.795 168 P CB 0.418 32.261 31.700 0.239 0.000 0.775 169 E N 0.045 120.503 120.200 0.430 0.000 2.481 169 E HA 0.016 4.366 4.350 0.001 0.000 0.195 169 E C 0.179 176.825 176.600 0.077 0.000 1.047 169 E CA 0.205 56.734 56.400 0.216 0.000 0.867 169 E CB -0.425 29.394 29.700 0.199 0.000 0.858 169 E HN 0.049 nan 8.360 nan 0.000 0.513 170 V N 2.722 122.711 119.914 0.124 0.000 2.439 170 V HA 0.014 4.134 4.120 0.001 0.000 0.282 170 V C 0.812 176.864 176.094 -0.070 0.000 1.039 170 V CA -0.406 61.872 62.300 -0.036 0.000 0.913 170 V CB 1.623 33.400 31.823 -0.077 0.000 0.983 170 V HN 0.037 nan 8.190 nan 0.000 0.460 171 E N 2.196 122.249 120.200 -0.246 0.000 2.171 171 E HA -0.212 4.138 4.350 0.001 0.000 0.197 171 E C 1.662 178.111 176.600 -0.252 0.000 0.997 171 E CA 1.608 57.835 56.400 -0.288 0.000 0.810 171 E CB -0.248 29.193 29.700 -0.432 0.000 0.738 171 E HN 0.747 nan 8.360 nan 0.000 0.467 172 H N 0.003 119.013 119.070 -0.100 0.000 2.559 172 H HA 0.079 4.635 4.556 0.001 0.000 0.273 172 H C 0.120 175.507 175.328 0.098 0.000 1.000 172 H CA 0.970 57.012 56.048 -0.010 0.000 1.195 172 H CB -0.214 29.547 29.762 -0.003 0.000 1.368 172 H HN 0.020 nan 8.280 nan 0.000 0.592 173 T N 3.322 118.006 114.554 0.216 0.000 2.739 173 T HA 0.109 4.459 4.350 0.001 0.000 0.298 173 T C 0.562 175.348 174.700 0.143 0.000 0.929 173 T CA -0.359 61.871 62.100 0.218 0.000 1.014 173 T CB 0.857 69.919 68.868 0.324 0.000 0.914 173 T HN 0.262 nan 8.240 nan 0.000 0.509 174 Q N 2.047 121.917 119.800 0.118 0.000 2.315 174 Q HA 0.060 4.400 4.340 0.001 0.000 0.289 174 Q C -0.129 175.997 176.000 0.210 0.000 1.044 174 Q CA 0.202 56.039 55.803 0.057 0.000 0.920 174 Q CB 0.098 28.927 28.738 0.150 0.000 1.214 174 Q HN 0.805 nan 8.270 nan 0.000 0.392 175 Y N -0.377 119.970 120.300 0.078 0.000 4.668 175 Y HA -0.305 4.245 4.550 0.001 0.000 0.234 175 Y C 1.425 177.410 175.900 0.142 0.000 1.056 175 Y CA 0.476 58.633 58.100 0.097 0.000 2.025 175 Y CB -2.021 36.497 38.460 0.098 0.000 1.613 175 Y HN 0.923 nan 8.280 nan 0.000 0.653 176 G N 0.099 109.045 108.800 0.242 0.000 2.459 176 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 176 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 176 G C 1.609 176.699 174.900 0.316 0.000 1.183 176 G CA 1.201 46.477 45.100 0.294 0.000 0.776 176 G HN 0.501 nan 8.290 nan 0.000 0.552 177 R N 0.299 120.921 120.500 0.204 0.000 2.096 177 R HA -0.050 4.290 4.340 0.001 0.000 0.235 177 R C 2.203 178.623 176.300 0.199 0.000 1.127 177 R CA 1.375 57.584 56.100 0.181 0.000 0.968 177 R CB -0.214 30.119 30.300 0.054 0.000 0.861 177 R HN 0.313 nan 8.270 nan 0.000 0.440 178 D N 0.633 121.137 120.400 0.174 0.000 2.144 178 D HA -0.141 4.499 4.640 0.001 0.000 0.199 178 D C 1.906 178.274 176.300 0.114 0.000 0.984 178 D CA 1.060 55.152 54.000 0.155 0.000 0.834 178 D CB -0.090 40.842 40.800 0.219 0.000 0.955 178 D HN 0.252 nan 8.370 nan 0.000 0.465 179 I N 0.223 120.861 120.570 0.113 0.000 2.208 179 I HA -0.280 3.890 4.170 0.001 0.000 0.245 179 I C 2.179 178.223 176.117 -0.123 0.000 1.097 179 I CA 0.959 62.222 61.300 -0.062 0.000 1.363 179 I CB -0.216 37.724 38.000 -0.099 0.000 1.051 179 I HN -0.114 nan 8.210 nan 0.000 0.413 180 F N 0.811 120.763 119.950 0.004 0.000 2.146 180 F HA -0.142 4.386 4.527 0.001 0.000 0.298 180 F C 2.686 178.513 175.800 0.045 0.000 1.096 180 F CA 1.329 59.349 58.000 0.033 0.000 1.275 180 F CB -0.404 38.605 39.000 0.016 0.000 1.008 180 F HN -0.120 nan 8.300 nan 0.000 0.480 181 R N 0.139 120.750 120.500 0.186 0.000 2.083 181 R HA -0.170 4.171 4.340 0.001 0.000 0.237 181 R C 1.942 178.257 176.300 0.024 0.000 1.137 181 R CA 1.561 57.713 56.100 0.086 0.000 0.951 181 R CB -0.664 29.672 30.300 0.059 0.000 0.851 181 R HN 0.272 nan 8.270 nan 0.000 0.434 182 N N 0.611 119.306 118.700 -0.007 0.000 2.104 182 N HA -0.194 4.547 4.740 0.001 0.000 0.190 182 N C 1.531 176.968 175.510 -0.120 0.000 1.024 182 N CA 1.165 54.165 53.050 -0.082 0.000 0.853 182 N CB -0.441 37.967 38.487 -0.132 0.000 1.008 182 N HN 0.121 nan 8.380 nan 0.000 0.424 183 F N 1.629 121.428 119.950 -0.253 0.000 2.134 183 F HA 0.000 4.527 4.527 0.001 0.000 0.299 183 F C 2.087 177.805 175.800 -0.136 0.000 1.097 183 F CA 0.857 58.694 58.000 -0.272 0.000 1.264 183 F CB -0.305 38.514 39.000 -0.302 0.000 1.001 183 F HN -0.074 nan 8.300 nan 0.000 0.479 184 I N -0.063 120.429 120.570 -0.131 0.000 2.226 184 I HA -0.224 3.946 4.170 0.001 0.000 0.245 184 I C 2.764 178.778 176.117 -0.172 0.000 1.100 184 I CA 1.392 62.596 61.300 -0.160 0.000 1.374 184 I CB -1.310 36.679 38.000 -0.017 0.000 1.057 184 I HN 0.265 nan 8.210 nan 0.000 0.413 185 G N 1.095 109.819 108.800 -0.126 0.000 2.440 185 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 185 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 185 G C 1.708 176.531 174.900 -0.127 0.000 1.154 185 G CA 0.719 45.756 45.100 -0.104 0.000 0.767 185 G HN 0.306 nan 8.290 nan 0.000 0.552 186 I N 0.358 120.808 120.570 -0.200 0.000 2.179 186 I HA -0.206 3.965 4.170 0.001 0.000 0.242 186 I C 2.832 178.860 176.117 -0.148 0.000 1.088 186 I CA 0.795 61.989 61.300 -0.177 0.000 1.357 186 I CB -0.227 37.615 38.000 -0.263 0.000 1.051 186 I HN 0.194 nan 8.210 nan 0.000 0.409 187 C N 0.522 119.635 119.300 -0.311 0.000 2.413 187 C HA -0.157 4.303 4.460 0.001 0.000 0.277 187 C C 3.147 178.098 174.990 -0.065 0.000 1.265 187 C CA 0.805 59.684 59.018 -0.230 0.000 1.752 187 C CB -1.401 26.105 27.740 -0.391 0.000 1.998 187 C HN 0.605 nan 8.230 nan 0.000 0.489 188 A N 0.169 122.943 122.820 -0.078 0.000 1.902 188 A HA -0.194 4.127 4.320 0.001 0.000 0.217 188 A C 2.347 179.934 177.584 0.005 0.000 1.181 188 A CA 2.319 54.340 52.037 -0.026 0.000 0.623 188 A CB -0.947 18.032 19.000 -0.035 0.000 0.818 188 A HN 0.562 nan 8.150 nan 0.000 0.443 189 S N -2.046 113.656 115.700 0.003 0.000 2.371 189 S HA -0.189 4.281 4.470 0.001 0.000 0.224 189 S C 1.927 176.557 174.600 0.050 0.000 1.029 189 S CA 1.462 59.673 58.200 0.018 0.000 0.978 189 S CB -0.607 62.597 63.200 0.007 0.000 0.833 189 S HN 0.620 nan 8.310 nan 0.000 0.466 190 Y N 2.367 122.651 120.300 -0.026 0.000 2.165 190 Y HA -0.125 4.426 4.550 0.001 0.000 0.286 190 Y C 2.595 178.497 175.900 0.005 0.000 1.155 190 Y CA 2.259 60.359 58.100 0.000 0.000 1.164 190 Y CB -0.422 38.047 38.460 0.015 0.000 0.978 190 Y HN 0.265 nan 8.280 nan 0.000 0.513 191 R N 0.157 120.742 120.500 0.142 0.000 2.091 191 R HA -0.187 4.154 4.340 0.001 0.000 0.238 191 R C 2.055 178.340 176.300 -0.026 0.000 1.136 191 R CA 1.860 57.999 56.100 0.065 0.000 0.959 191 R CB -0.172 30.168 30.300 0.068 0.000 0.856 191 R HN 0.290 nan 8.270 nan 0.000 0.437 192 E N 0.625 120.811 120.200 -0.024 0.000 2.072 192 E HA -0.166 4.184 4.350 0.001 0.000 0.191 192 E C 2.044 178.601 176.600 -0.072 0.000 0.985 192 E CA 1.193 57.572 56.400 -0.034 0.000 0.801 192 E CB -0.220 29.472 29.700 -0.014 0.000 0.750 192 E HN 0.445 nan 8.360 nan 0.000 0.452 193 I N 1.362 121.863 120.570 -0.116 0.000 2.208 193 I HA -0.301 3.870 4.170 0.001 0.000 0.245 193 I C 2.404 178.414 176.117 -0.178 0.000 1.097 193 I CA 1.133 62.343 61.300 -0.150 0.000 1.363 193 I CB -0.191 37.689 38.000 -0.200 0.000 1.051 193 I HN 0.026 nan 8.210 nan 0.000 0.413 194 Q N 0.722 120.373 119.800 -0.248 0.000 2.167 194 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 194 Q C 2.129 178.072 176.000 -0.095 0.000 0.970 194 Q CA 1.237 56.923 55.803 -0.196 0.000 0.855 194 Q CB -0.255 28.358 28.738 -0.208 0.000 0.911 194 Q HN 0.542 nan 8.270 nan 0.000 0.438 195 K N 0.873 121.230 120.400 -0.072 0.000 2.007 195 K HA -0.107 4.213 4.320 0.001 0.000 0.206 195 K C 1.950 178.525 176.600 -0.042 0.000 1.047 195 K CA 1.006 57.267 56.287 -0.043 0.000 0.937 195 K CB -0.030 32.451 32.500 -0.031 0.000 0.718 195 K HN 0.288 nan 8.250 nan 0.000 0.438 196 E N 0.745 120.918 120.200 -0.046 0.000 2.265 196 E HA -0.183 4.168 4.350 0.001 0.000 0.196 196 E C 1.660 178.238 176.600 -0.038 0.000 0.996 196 E CA 0.882 57.260 56.400 -0.037 0.000 0.832 196 E CB -0.057 29.622 29.700 -0.035 0.000 0.756 196 E HN 0.200 nan 8.360 nan 0.000 0.491 197 N N -0.348 118.323 118.700 -0.049 0.000 2.409 197 N HA -0.052 4.689 4.740 0.001 0.000 0.174 197 N C 0.375 175.864 175.510 -0.034 0.000 1.037 197 N CA 0.226 53.249 53.050 -0.045 0.000 0.898 197 N CB 0.131 38.580 38.487 -0.062 0.000 1.010 197 N HN 0.129 nan 8.380 nan 0.000 0.445 198 F N 0.000 119.931 119.950 -0.032 0.000 2.286 198 F HA 0.000 4.528 4.527 0.001 0.000 0.279 198 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 198 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574