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 1hbq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GQMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSc RLLNLDGTcA DSYSFVFARD PSGFSPEVQK DATA SEQUENCE IVRQRQEELc LARQYRLIPH NGYcNGK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.613 176.600 0.021 0.000 1.382 1 E CA 0.000 56.409 56.400 0.015 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 R N 2.412 122.927 120.500 0.025 0.000 2.570 2 R HA 0.104 4.445 4.340 0.000 0.000 0.277 2 R C -0.005 176.326 176.300 0.052 0.000 1.039 2 R CA 0.183 56.305 56.100 0.037 0.000 1.065 2 R CB -0.110 30.211 30.300 0.034 0.000 0.964 2 R HN 0.206 nan 8.270 nan 0.000 0.428 3 D N 1.101 121.541 120.400 0.066 0.000 2.256 3 D HA 0.063 4.703 4.640 0.000 0.000 0.250 3 D C 0.010 176.388 176.300 0.129 0.000 1.093 3 D CA -0.479 53.562 54.000 0.068 0.000 0.882 3 D CB 0.907 41.732 40.800 0.041 0.000 1.185 3 D HN 0.405 nan 8.370 nan 0.000 0.437 4 c N 3.932 122.585 118.600 0.088 0.000 2.780 4 c HA 0.257 4.828 4.570 0.000 0.000 0.287 4 c C 0.737 174.768 174.090 -0.099 0.000 1.288 4 c CA -0.442 55.970 56.329 0.138 0.000 1.713 4 c CB -1.326 41.263 42.510 0.133 0.000 1.955 4 c HN 0.382 nan 8.230 nan 0.000 0.613 5 R N 0.608 120.991 120.500 -0.196 0.000 2.389 5 R HA 0.231 4.572 4.340 0.000 0.000 0.295 5 R C 1.102 176.986 176.300 -0.692 0.000 1.075 5 R CA -0.271 55.650 56.100 -0.299 0.000 1.005 5 R CB 0.709 30.911 30.300 -0.163 0.000 0.987 5 R HN 0.071 nan 8.270 nan 0.000 0.452 6 V N 1.986 121.511 119.914 -0.649 0.000 2.380 6 V HA -0.306 3.815 4.120 0.000 0.000 0.251 6 V C 2.217 178.097 176.094 -0.356 0.000 1.063 6 V CA 2.481 64.320 62.300 -0.769 0.000 1.055 6 V CB -0.581 31.092 31.823 -0.250 0.000 0.657 6 V HN 0.978 nan 8.190 nan 0.000 0.455 7 S N 0.561 116.155 115.700 -0.176 0.000 2.507 7 S HA -0.108 4.362 4.470 0.000 0.000 0.235 7 S C 1.731 176.295 174.600 -0.060 0.000 0.988 7 S CA 1.129 59.306 58.200 -0.037 0.000 0.944 7 S CB -0.370 62.817 63.200 -0.022 0.000 0.762 7 S HN 0.765 nan 8.310 nan 0.000 0.526 8 S N -0.431 115.188 115.700 -0.135 0.000 2.539 8 S HA 0.399 4.869 4.470 0.000 0.000 0.221 8 S C 0.015 174.689 174.600 0.124 0.000 0.987 8 S CA -0.773 57.415 58.200 -0.020 0.000 0.929 8 S CB -0.443 62.747 63.200 -0.018 0.000 0.832 8 S HN 0.259 nan 8.310 nan 0.000 0.492 9 F N 3.956 123.928 119.950 0.036 0.000 2.529 9 F HA 0.417 4.944 4.527 0.000 0.000 0.365 9 F C 1.339 177.125 175.800 -0.024 0.000 1.102 9 F CA -1.282 56.723 58.000 0.009 0.000 1.271 9 F CB 0.256 39.287 39.000 0.052 0.000 1.120 9 F HN 0.027 nan 8.300 nan 0.000 0.579 10 R N 2.038 122.622 120.500 0.140 0.000 2.500 10 R HA 0.615 4.956 4.340 0.000 0.000 0.275 10 R C -0.397 175.900 176.300 -0.005 0.000 1.051 10 R CA -0.546 55.572 56.100 0.030 0.000 1.088 10 R CB 1.394 31.698 30.300 0.008 0.000 1.063 10 R HN 0.495 nan 8.270 nan 0.000 0.511 11 V N -1.476 118.400 119.914 -0.064 0.000 3.155 11 V HA 0.493 4.613 4.120 0.000 0.000 0.313 11 V C -0.331 175.718 176.094 -0.075 0.000 1.162 11 V CA -1.367 60.874 62.300 -0.100 0.000 1.048 11 V CB 1.683 33.370 31.823 -0.227 0.000 1.092 11 V HN 0.525 nan 8.190 nan 0.000 0.447 12 K N 2.690 123.043 120.400 -0.078 0.000 2.412 12 K HA 0.143 4.463 4.320 0.000 0.000 0.284 12 K C 0.440 177.060 176.600 0.033 0.000 1.046 12 K CA 0.263 56.542 56.287 -0.013 0.000 0.999 12 K CB 0.128 32.636 32.500 0.014 0.000 0.941 12 K HN 0.907 nan 8.250 nan 0.000 0.474 13 E N 4.844 125.069 120.200 0.042 0.000 2.415 13 E HA -0.080 4.270 4.350 0.000 0.000 0.263 13 E C -0.582 176.075 176.600 0.094 0.000 0.995 13 E CA -0.052 56.375 56.400 0.046 0.000 0.915 13 E CB 0.062 29.784 29.700 0.037 0.000 0.951 13 E HN 0.691 nan 8.360 nan 0.000 0.449 14 N N 1.373 120.120 118.700 0.079 0.000 2.716 14 N HA -0.255 4.485 4.740 0.000 0.000 0.250 14 N C -0.487 175.113 175.510 0.150 0.000 1.033 14 N CA 0.642 53.745 53.050 0.088 0.000 0.727 14 N CB -1.772 36.746 38.487 0.053 0.000 0.950 14 N HN 0.544 nan 8.380 nan 0.000 0.541 15 F N 1.836 121.816 119.950 0.049 0.000 2.623 15 F HA -0.016 4.511 4.527 0.000 0.000 0.386 15 F C 0.819 176.696 175.800 0.128 0.000 1.068 15 F CA 0.096 58.162 58.000 0.110 0.000 1.265 15 F CB 0.435 39.453 39.000 0.031 0.000 1.026 15 F HN 0.036 nan 8.300 nan 0.000 0.568 16 D N 6.577 126.592 120.400 -0.643 0.000 2.472 16 D HA 0.147 4.787 4.640 0.000 0.000 0.234 16 D C 0.763 176.608 176.300 -0.757 0.000 1.088 16 D CA -0.266 53.393 54.000 -0.569 0.000 0.882 16 D CB 0.952 41.436 40.800 -0.527 0.000 1.037 16 D HN 0.666 nan 8.370 nan 0.000 0.520 17 K N 1.669 121.740 120.400 -0.549 0.000 2.113 17 K HA -0.186 4.134 4.320 0.000 0.000 0.208 17 K C 1.779 178.322 176.600 -0.096 0.000 1.047 17 K CA 1.538 57.669 56.287 -0.259 0.000 0.928 17 K CB 0.151 32.660 32.500 0.016 0.000 0.716 17 K HN 0.392 nan 8.250 nan 0.000 0.446 18 A N 1.210 123.962 122.820 -0.114 0.000 1.930 18 A HA -0.128 4.192 4.320 0.000 0.000 0.217 18 A C 1.977 179.513 177.584 -0.080 0.000 1.175 18 A CA 1.165 53.161 52.037 -0.068 0.000 0.627 18 A CB -0.266 18.688 19.000 -0.077 0.000 0.815 18 A HN 0.193 nan 8.150 nan 0.000 0.443 19 R N -2.353 118.035 120.500 -0.187 0.000 2.189 19 R HA 0.040 4.380 4.340 0.000 0.000 0.218 19 R C 1.559 177.917 176.300 0.097 0.000 1.074 19 R CA 0.997 56.972 56.100 -0.209 0.000 0.991 19 R CB -0.248 29.635 30.300 -0.695 0.000 0.883 19 R HN 0.565 nan 8.270 nan 0.000 0.457 20 F N 1.287 121.262 119.950 0.043 0.000 2.710 20 F HA 0.251 4.778 4.527 0.000 0.000 0.298 20 F C 0.913 176.845 175.800 0.219 0.000 1.137 20 F CA -0.441 57.716 58.000 0.262 0.000 1.444 20 F CB 0.018 39.114 39.000 0.161 0.000 1.111 20 F HN -0.117 nan 8.300 nan 0.000 0.580 21 A N 0.619 123.547 122.820 0.180 0.000 2.507 21 A HA 0.471 4.791 4.320 0.000 0.000 0.235 21 A C 0.884 178.454 177.584 -0.024 0.000 1.070 21 A CA 0.727 52.842 52.037 0.130 0.000 0.768 21 A CB -0.871 18.179 19.000 0.084 0.000 1.011 21 A HN 0.959 nan 8.150 nan 0.000 0.502 22 G N -0.416 108.380 108.800 -0.006 0.000 2.362 22 G HA2 0.277 4.237 3.960 0.000 0.000 0.517 22 G HA3 0.277 4.237 3.960 0.000 0.000 0.517 22 G C -0.355 174.423 174.900 -0.204 0.000 1.256 22 G CA -0.273 44.736 45.100 -0.152 0.000 1.027 22 G HN 1.281 nan 8.290 nan 0.000 0.491 23 T N 0.360 114.716 114.554 -0.329 0.000 2.845 23 T HA 0.574 4.924 4.350 0.000 0.000 0.288 23 T C -0.873 173.498 174.700 -0.548 0.000 0.980 23 T CA 0.418 62.311 62.100 -0.345 0.000 1.071 23 T CB 1.016 69.691 68.868 -0.323 0.000 0.941 23 T HN 0.496 nan 8.240 nan 0.000 0.487 24 W N 1.770 122.871 121.300 -0.333 0.000 2.739 24 W HA 0.511 5.171 4.660 -0.000 0.000 0.331 24 W C -1.206 175.202 176.519 -0.185 0.000 1.049 24 W CA -1.013 56.184 57.345 -0.248 0.000 1.234 24 W CB 1.262 30.413 29.460 -0.514 0.000 1.404 24 W HN 0.600 nan 8.180 nan 0.000 0.477 25 Y N 2.247 122.821 120.300 0.456 0.000 2.330 25 Y HA 0.576 5.127 4.550 0.000 0.000 0.336 25 Y C 0.658 176.923 175.900 0.609 0.000 1.036 25 Y CA -1.148 57.178 58.100 0.377 0.000 1.125 25 Y CB 1.174 39.666 38.460 0.052 0.000 1.194 25 Y HN 0.451 nan 8.280 nan 0.000 0.469 26 A N 4.758 128.043 122.820 0.775 0.000 2.409 26 A HA 0.219 4.539 4.320 0.000 0.000 0.267 26 A C 0.855 178.749 177.584 0.516 0.000 1.127 26 A CA -0.353 52.026 52.037 0.570 0.000 0.795 26 A CB 0.381 19.689 19.000 0.513 0.000 1.061 26 A HN 1.044 nan 8.150 nan 0.000 0.502 27 M N 1.497 121.296 119.600 0.333 0.000 2.545 27 M HA 0.336 4.817 4.480 0.000 0.000 0.264 27 M C 0.466 176.855 176.300 0.148 0.000 1.155 27 M CA 1.336 56.759 55.300 0.205 0.000 1.162 27 M CB 0.126 32.746 32.600 0.035 0.000 1.330 27 M HN 0.870 nan 8.290 nan 0.000 0.479 28 A N 0.580 123.488 122.820 0.145 0.000 2.612 28 A HA 0.633 4.953 4.320 0.000 0.000 0.293 28 A C -1.254 176.398 177.584 0.113 0.000 1.075 28 A CA -0.748 51.362 52.037 0.121 0.000 0.680 28 A CB 1.758 20.823 19.000 0.109 0.000 1.279 28 A HN 0.195 nan 8.150 nan 0.000 0.411 29 K N 0.738 121.182 120.400 0.074 0.000 2.532 29 K HA 0.487 4.807 4.320 0.000 0.000 0.265 29 K C -1.658 174.811 176.600 -0.218 0.000 0.948 29 K CA -0.724 55.464 56.287 -0.165 0.000 0.842 29 K CB 1.881 34.110 32.500 -0.451 0.000 1.392 29 K HN 0.514 nan 8.250 nan 0.000 0.436 30 K N 2.951 123.064 120.400 -0.479 0.000 2.339 30 K HA 0.256 4.577 4.320 0.000 0.000 0.264 30 K C -1.394 175.007 176.600 -0.332 0.000 0.986 30 K CA -0.391 55.557 56.287 -0.564 0.000 0.866 30 K CB 1.078 33.028 32.500 -0.917 0.000 1.103 30 K HN 0.599 nan 8.250 nan 0.000 0.441 31 D N 4.835 125.097 120.400 -0.229 0.000 2.264 31 D HA 0.366 5.006 4.640 0.000 0.000 0.249 31 D C -1.967 174.281 176.300 -0.087 0.000 1.070 31 D CA -1.262 52.644 54.000 -0.157 0.000 0.912 31 D CB 0.924 41.649 40.800 -0.125 0.000 1.193 31 D HN 0.297 nan 8.370 nan 0.000 0.427 32 P HA 0.221 nan 4.420 nan 0.000 0.310 32 P C -0.363 176.928 177.300 -0.014 0.000 1.309 32 P CA -0.615 62.489 63.100 0.007 0.000 0.769 32 P CB 0.915 32.657 31.700 0.071 0.000 1.327 33 E N -0.981 119.219 120.200 -0.000 0.000 2.390 33 E HA 0.290 4.640 4.350 0.000 0.000 0.261 33 E C 0.897 177.499 176.600 0.004 0.000 1.076 33 E CA 0.176 56.575 56.400 -0.002 0.000 0.905 33 E CB -0.427 29.275 29.700 0.002 0.000 0.984 33 E HN 0.809 nan 8.360 nan 0.000 0.427 34 G N 1.676 110.480 108.800 0.007 0.000 2.356 34 G HA2 -0.276 3.684 3.960 0.000 0.000 0.296 34 G HA3 -0.276 3.684 3.960 0.000 0.000 0.296 34 G C 0.314 175.238 174.900 0.040 0.000 1.022 34 G CA 0.733 45.846 45.100 0.022 0.000 0.961 34 G HN 0.499 nan 8.290 nan 0.000 0.510 35 L N -1.629 119.608 121.223 0.023 0.000 2.581 35 L HA 0.662 5.002 4.340 0.000 0.000 0.299 35 L C 0.256 177.201 176.870 0.126 0.000 1.261 35 L CA 0.047 54.905 54.840 0.031 0.000 0.866 35 L CB 0.398 42.443 42.059 -0.023 0.000 1.113 35 L HN 0.242 nan 8.230 nan 0.000 0.514 36 F N 3.479 123.389 119.950 -0.066 0.000 2.664 36 F HA 0.707 5.234 4.527 0.000 0.000 0.329 36 F C -0.710 175.072 175.800 -0.030 0.000 1.090 36 F CA -0.978 57.003 58.000 -0.030 0.000 0.978 36 F CB 1.095 40.077 39.000 -0.031 0.000 1.378 36 F HN 0.642 nan 8.300 nan 0.000 0.495 37 L N 4.045 125.002 121.223 -0.442 0.000 3.271 37 L HA -0.256 4.084 4.340 0.000 0.000 0.625 37 L C 0.362 177.173 176.870 -0.097 0.000 1.016 37 L CA 0.227 54.952 54.840 -0.191 0.000 1.256 37 L CB -0.725 41.368 42.059 0.058 0.000 1.457 37 L HN 0.768 nan 8.230 nan 0.000 0.754 38 Q N 1.496 121.217 119.800 -0.132 0.000 2.107 38 Q HA 0.033 4.374 4.340 0.000 0.000 0.195 38 Q C 0.476 176.424 176.000 -0.087 0.000 0.964 38 Q CA 1.878 57.617 55.803 -0.108 0.000 0.833 38 Q CB 0.479 29.136 28.738 -0.136 0.000 0.910 38 Q HN 0.925 nan 8.270 nan 0.000 0.465 39 D N -2.639 117.703 120.400 -0.096 0.000 2.851 39 D HA 0.104 4.745 4.640 0.000 0.000 0.339 39 D C -0.602 175.635 176.300 -0.104 0.000 1.347 39 D CA -0.703 53.231 54.000 -0.110 0.000 0.888 39 D CB -0.122 40.593 40.800 -0.142 0.000 1.431 39 D HN -0.046 nan 8.370 nan 0.000 0.509 40 N N -0.959 117.606 118.700 -0.225 0.000 2.735 40 N HA -0.164 4.576 4.740 0.000 0.000 0.248 40 N C -0.718 174.858 175.510 0.110 0.000 1.083 40 N CA 0.587 53.586 53.050 -0.086 0.000 0.703 40 N CB -1.169 37.366 38.487 0.079 0.000 1.005 40 N HN 0.453 nan 8.380 nan 0.000 0.550 41 I N 0.940 121.594 120.570 0.139 0.000 2.342 41 I HA 0.277 4.447 4.170 0.000 0.000 0.291 41 I C 0.478 176.838 176.117 0.406 0.000 1.010 41 I CA -0.435 61.024 61.300 0.264 0.000 1.308 41 I CB 1.460 39.642 38.000 0.304 0.000 1.400 41 I HN -0.251 nan 8.210 nan 0.000 0.488 42 V N 5.441 125.503 119.914 0.246 0.000 2.686 42 V HA 0.763 4.883 4.120 0.000 0.000 0.306 42 V C -0.197 175.913 176.094 0.027 0.000 1.065 42 V CA -0.604 61.759 62.300 0.106 0.000 0.894 42 V CB 1.751 33.558 31.823 -0.027 0.000 1.004 42 V HN 0.821 nan 8.190 nan 0.000 0.424 43 A N 3.129 125.946 122.820 -0.004 0.000 2.355 43 A HA 0.932 5.253 4.320 0.000 0.000 0.324 43 A C -0.793 176.761 177.584 -0.051 0.000 1.117 43 A CA -0.613 51.388 52.037 -0.060 0.000 0.785 43 A CB 1.753 20.715 19.000 -0.064 0.000 1.254 43 A HN 0.868 nan 8.150 nan 0.000 0.453 44 E N 1.079 121.216 120.200 -0.105 0.000 2.185 44 E HA 0.605 4.955 4.350 0.000 0.000 0.261 44 E C -1.892 174.676 176.600 -0.055 0.000 0.879 44 E CA -0.152 56.221 56.400 -0.045 0.000 0.756 44 E CB 0.566 30.217 29.700 -0.080 0.000 1.152 44 E HN 0.394 nan 8.360 nan 0.000 0.416 45 F N 2.126 122.074 119.950 -0.004 0.000 2.422 45 F HA 0.582 5.109 4.527 0.000 0.000 0.333 45 F C 0.221 176.039 175.800 0.031 0.000 1.095 45 F CA -0.314 57.712 58.000 0.043 0.000 1.038 45 F CB 2.071 41.148 39.000 0.128 0.000 1.156 45 F HN 0.309 nan 8.300 nan 0.000 0.483 46 S N 1.321 117.135 115.700 0.189 0.000 2.599 46 S HA 0.731 5.201 4.470 0.000 0.000 0.287 46 S C -1.451 173.226 174.600 0.129 0.000 1.105 46 S CA -0.829 57.445 58.200 0.123 0.000 0.899 46 S CB 2.333 65.571 63.200 0.064 0.000 1.100 46 S HN 0.452 nan 8.310 nan 0.000 0.482 47 V N 2.719 122.690 119.914 0.095 0.000 2.577 47 V HA 0.535 4.655 4.120 0.000 0.000 0.303 47 V C -1.422 174.710 176.094 0.064 0.000 1.042 47 V CA -0.803 61.548 62.300 0.085 0.000 0.872 47 V CB 1.688 33.556 31.823 0.076 0.000 0.998 47 V HN 1.054 nan 8.190 nan 0.000 0.423 48 D N 3.611 124.051 120.400 0.067 0.000 2.478 48 D HA 0.210 4.850 4.640 0.000 0.000 0.269 48 D C 0.881 177.208 176.300 0.044 0.000 1.232 48 D CA -0.281 53.751 54.000 0.053 0.000 1.059 48 D CB 0.759 41.593 40.800 0.056 0.000 1.104 48 D HN 0.479 nan 8.370 nan 0.000 0.566 49 E N -0.811 119.411 120.200 0.036 0.000 2.171 49 E HA -0.232 4.118 4.350 0.000 0.000 0.197 49 E C 1.263 177.883 176.600 0.033 0.000 0.997 49 E CA 1.304 57.722 56.400 0.029 0.000 0.810 49 E CB -0.241 29.474 29.700 0.024 0.000 0.738 49 E HN 0.587 nan 8.360 nan 0.000 0.467 50 N N -1.629 117.096 118.700 0.042 0.000 2.336 50 N HA -0.009 4.731 4.740 0.000 0.000 0.189 50 N C 0.508 176.055 175.510 0.062 0.000 1.113 50 N CA 0.521 53.600 53.050 0.048 0.000 0.858 50 N CB 0.231 38.749 38.487 0.052 0.000 0.970 50 N HN 0.246 nan 8.380 nan 0.000 0.471 51 G N 0.947 109.786 108.800 0.065 0.000 2.159 51 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 51 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 51 G C -0.392 174.580 174.900 0.119 0.000 0.977 51 G CA -0.131 45.019 45.100 0.084 0.000 0.652 51 G HN 0.479 nan 8.290 nan 0.000 0.531 52 Q N -0.103 119.766 119.800 0.115 0.000 2.294 52 Q HA 0.627 4.967 4.340 0.000 0.000 0.257 52 Q C 0.436 176.523 176.000 0.145 0.000 0.955 52 Q CA -0.195 55.695 55.803 0.145 0.000 0.936 52 Q CB 1.459 30.275 28.738 0.131 0.000 1.188 52 Q HN 0.524 nan 8.270 nan 0.000 0.420 53 M N 2.490 122.192 119.600 0.169 0.000 2.249 53 M HA 0.349 4.829 4.480 0.000 0.000 0.351 53 M C -0.694 175.783 176.300 0.296 0.000 1.180 53 M CA 0.030 55.422 55.300 0.153 0.000 1.127 53 M CB 0.911 33.487 32.600 -0.039 0.000 1.546 53 M HN 0.830 nan 8.290 nan 0.000 0.461 54 S N 2.993 118.846 115.700 0.254 0.000 2.638 54 S HA 1.009 5.480 4.470 0.000 0.000 0.274 54 S C -1.284 173.368 174.600 0.087 0.000 1.157 54 S CA -0.636 57.696 58.200 0.221 0.000 0.826 54 S CB 1.884 65.131 63.200 0.079 0.000 1.139 54 S HN 1.077 nan 8.310 nan 0.000 0.474 55 A N 0.622 123.389 122.820 -0.089 0.000 2.612 55 A HA 0.908 5.229 4.320 0.000 0.000 0.293 55 A C -0.468 176.922 177.584 -0.323 0.000 1.075 55 A CA -0.418 51.412 52.037 -0.346 0.000 0.680 55 A CB 1.143 19.642 19.000 -0.834 0.000 1.279 55 A HN 1.783 nan 8.150 nan 0.000 0.411 56 T N -1.335 113.041 114.554 -0.296 0.000 2.907 56 T HA 0.950 5.300 4.350 0.000 0.000 0.292 56 T C -0.312 174.265 174.700 -0.204 0.000 1.043 56 T CA -0.120 61.841 62.100 -0.232 0.000 1.003 56 T CB 1.771 70.546 68.868 -0.155 0.000 1.084 56 T HN 2.346 nan 8.240 nan 0.000 0.483 57 A N 1.264 123.994 122.820 -0.150 0.000 2.587 57 A HA 0.852 5.172 4.320 0.000 0.000 0.293 57 A C -1.175 176.386 177.584 -0.038 0.000 1.087 57 A CA -1.030 50.953 52.037 -0.089 0.000 0.692 57 A CB 1.814 20.763 19.000 -0.085 0.000 1.291 57 A HN 0.896 nan 8.150 nan 0.000 0.407 58 K N -0.358 120.046 120.400 0.007 0.000 2.375 58 K HA 0.734 5.054 4.320 0.000 0.000 0.249 58 K C -0.356 176.283 176.600 0.065 0.000 0.942 58 K CA -0.077 56.231 56.287 0.035 0.000 0.806 58 K CB 2.469 34.998 32.500 0.048 0.000 1.227 58 K HN 1.473 nan 8.250 nan 0.000 0.430 59 G N 1.504 110.337 108.800 0.055 0.000 2.519 59 G HA2 0.233 4.194 3.960 0.000 0.000 0.292 59 G HA3 0.233 4.194 3.960 0.000 0.000 0.292 59 G C -1.897 173.004 174.900 0.001 0.000 1.507 59 G CA -0.927 44.199 45.100 0.043 0.000 0.806 59 G HN 0.520 nan 8.290 nan 0.000 0.523 60 R N 0.168 120.651 120.500 -0.029 0.000 2.390 60 R HA 0.588 4.928 4.340 0.000 0.000 0.291 60 R C -0.829 175.364 176.300 -0.178 0.000 1.070 60 R CA -0.266 55.780 56.100 -0.089 0.000 1.014 60 R CB 1.009 31.163 30.300 -0.243 0.000 1.007 60 R HN 0.276 nan 8.270 nan 0.000 0.466 61 V N 5.416 125.231 119.914 -0.164 0.000 2.487 61 V HA 0.373 4.493 4.120 0.000 0.000 0.298 61 V C -0.005 176.026 176.094 -0.104 0.000 1.028 61 V CA -0.922 61.228 62.300 -0.249 0.000 0.860 61 V CB 1.652 33.208 31.823 -0.445 0.000 0.991 61 V HN 0.720 nan 8.190 nan 0.000 0.427 62 R N 4.109 124.548 120.500 -0.101 0.000 2.242 62 R HA 0.328 4.668 4.340 0.000 0.000 0.334 62 R C -0.623 175.672 176.300 -0.010 0.000 1.071 62 R CA -0.511 55.564 56.100 -0.042 0.000 0.922 62 R CB 0.784 31.052 30.300 -0.054 0.000 1.023 62 R HN 0.474 nan 8.270 nan 0.000 0.458 63 L N 4.751 125.988 121.223 0.023 0.000 2.426 63 L HA -0.057 4.283 4.340 0.000 0.000 0.271 63 L C 1.931 178.743 176.870 -0.096 0.000 1.169 63 L CA 0.285 55.107 54.840 -0.030 0.000 0.836 63 L CB 0.722 42.728 42.059 -0.089 0.000 1.112 63 L HN 0.564 nan 8.230 nan 0.000 0.465 64 L N 4.508 125.678 121.223 -0.088 0.000 2.283 64 L HA -0.235 4.105 4.340 0.000 0.000 0.217 64 L C 1.666 178.444 176.870 -0.154 0.000 1.104 64 L CA 1.706 56.490 54.840 -0.094 0.000 0.772 64 L CB -0.494 41.524 42.059 -0.067 0.000 0.899 64 L HN 0.853 nan 8.230 nan 0.000 0.439 65 N N -1.070 117.468 118.700 -0.271 0.000 2.314 65 N HA -0.116 4.625 4.740 0.000 0.000 0.200 65 N C 0.606 175.926 175.510 -0.317 0.000 1.135 65 N CA 0.560 53.384 53.050 -0.377 0.000 0.835 65 N CB -0.415 37.650 38.487 -0.704 0.000 0.989 65 N HN 0.261 nan 8.380 nan 0.000 0.478 66 N N -1.514 117.087 118.700 -0.166 0.000 2.965 66 N HA -0.152 4.588 4.740 0.000 0.000 0.232 66 N C -1.371 174.209 175.510 0.116 0.000 0.913 66 N CA 0.774 53.804 53.050 -0.033 0.000 0.981 66 N CB -1.549 36.933 38.487 -0.009 0.000 1.077 66 N HN 0.512 nan 8.380 nan 0.000 0.589 67 W N 0.660 121.944 121.300 -0.028 0.000 2.237 67 W HA 0.370 5.030 4.660 0.000 0.000 0.335 67 W C 0.503 177.016 176.519 -0.010 0.000 1.230 67 W CA -0.898 56.438 57.345 -0.015 0.000 1.253 67 W CB 0.505 29.951 29.460 -0.024 0.000 1.129 67 W HN -0.078 nan 8.180 nan 0.000 0.590 68 D N 1.054 121.636 120.400 0.304 0.000 2.185 68 D HA 0.437 5.078 4.640 0.000 0.000 0.247 68 D C -0.727 175.718 176.300 0.242 0.000 1.027 68 D CA -0.196 53.902 54.000 0.163 0.000 0.861 68 D CB 1.896 42.733 40.800 0.062 0.000 1.202 68 D HN 0.176 nan 8.370 nan 0.000 0.453 69 V N -0.977 119.063 119.914 0.211 0.000 3.078 69 V HA 0.557 4.677 4.120 0.000 0.000 0.311 69 V C -0.654 175.578 176.094 0.231 0.000 1.138 69 V CA -0.894 61.561 62.300 0.259 0.000 1.007 69 V CB 1.716 33.729 31.823 0.317 0.000 1.045 69 V HN 0.572 nan 8.190 nan 0.000 0.432 70 c N 3.665 122.406 118.600 0.235 0.000 2.246 70 c HA 0.835 5.406 4.570 0.000 0.000 0.329 70 c C 0.978 175.141 174.090 0.122 0.000 1.221 70 c CA 0.128 56.566 56.329 0.182 0.000 1.697 70 c CB -0.369 42.240 42.510 0.164 0.000 2.312 70 c HN 1.232 nan 8.230 nan 0.000 0.509 71 A N 3.887 126.751 122.820 0.074 0.000 2.331 71 A HA 0.512 4.832 4.320 0.000 0.000 0.283 71 A C -0.187 177.425 177.584 0.046 0.000 1.142 71 A CA -0.161 51.916 52.037 0.066 0.000 0.812 71 A CB 0.322 19.351 19.000 0.048 0.000 1.074 71 A HN 0.830 nan 8.150 nan 0.000 0.497 72 D N 3.235 123.651 120.400 0.026 0.000 2.414 72 D HA 0.425 5.065 4.640 0.000 0.000 0.232 72 D C -0.426 175.855 176.300 -0.032 0.000 1.070 72 D CA 0.002 53.999 54.000 -0.005 0.000 0.839 72 D CB 1.327 42.120 40.800 -0.011 0.000 1.079 72 D HN 0.357 nan 8.370 nan 0.000 0.521 73 M N 1.384 120.946 119.600 -0.063 0.000 2.664 73 M HA 0.521 5.001 4.480 0.000 0.000 0.314 73 M C -0.281 175.846 176.300 -0.288 0.000 1.200 73 M CA -1.132 54.088 55.300 -0.133 0.000 0.916 73 M CB 2.107 34.676 32.600 -0.051 0.000 1.717 73 M HN -0.035 nan 8.290 nan 0.000 0.470 74 V N 0.169 119.759 119.914 -0.540 0.000 2.789 74 V HA 0.956 5.076 4.120 0.000 0.000 0.311 74 V C -0.014 175.522 176.094 -0.931 0.000 1.073 74 V CA -0.753 61.086 62.300 -0.768 0.000 0.921 74 V CB 2.166 33.327 31.823 -1.102 0.000 1.009 74 V HN 1.027 nan 8.190 nan 0.000 0.426 75 G N 1.166 109.544 108.800 -0.703 0.000 2.719 75 G HA2 0.721 4.681 3.960 0.000 0.000 0.298 75 G HA3 0.721 4.681 3.960 0.000 0.000 0.298 75 G C -0.756 173.796 174.900 -0.580 0.000 1.411 75 G CA -0.364 44.348 45.100 -0.646 0.000 0.991 75 G HN 0.832 nan 8.290 nan 0.000 0.509 76 T N -1.087 113.187 114.554 -0.467 0.000 2.841 76 T HA 0.754 5.104 4.350 0.000 0.000 0.283 76 T C -0.980 173.509 174.700 -0.353 0.000 1.000 76 T CA -0.708 61.270 62.100 -0.204 0.000 0.977 76 T CB 1.566 70.484 68.868 0.083 0.000 0.979 76 T HN 0.234 nan 8.240 nan 0.000 0.446 77 F N 0.796 120.765 119.950 0.032 0.000 2.469 77 F HA 0.576 5.103 4.527 0.000 0.000 0.332 77 F C 0.786 176.708 175.800 0.203 0.000 1.103 77 F CA -0.768 57.278 58.000 0.077 0.000 0.979 77 F CB 2.388 41.297 39.000 -0.152 0.000 1.137 77 F HN 0.533 nan 8.300 nan 0.000 0.463 78 T N 2.127 116.953 114.554 0.453 0.000 2.794 78 T HA 0.295 4.645 4.350 0.000 0.000 0.280 78 T C -0.789 174.178 174.700 0.444 0.000 0.987 78 T CA -0.768 61.550 62.100 0.364 0.000 0.993 78 T CB 0.817 69.827 68.868 0.237 0.000 0.939 78 T HN 0.382 nan 8.240 nan 0.000 0.449 79 D N 2.130 122.733 120.400 0.339 0.000 2.357 79 D HA 0.451 5.091 4.640 0.000 0.000 0.242 79 D C 0.871 177.183 176.300 0.020 0.000 1.153 79 D CA 0.074 54.164 54.000 0.150 0.000 0.918 79 D CB 0.750 41.635 40.800 0.141 0.000 1.181 79 D HN 0.595 nan 8.370 nan 0.000 0.435 80 T N -2.348 112.131 114.554 -0.125 0.000 2.693 80 T HA 0.378 4.728 4.350 0.000 0.000 0.278 80 T C 0.655 175.289 174.700 -0.110 0.000 0.994 80 T CA -0.731 61.318 62.100 -0.085 0.000 1.033 80 T CB 0.898 69.716 68.868 -0.083 0.000 1.342 80 T HN 0.117 nan 8.240 nan 0.000 0.538 81 E N 0.506 120.655 120.200 -0.086 0.000 2.409 81 E HA 0.040 4.390 4.350 0.000 0.000 0.198 81 E C 0.066 176.595 176.600 -0.117 0.000 1.024 81 E CA 0.708 57.060 56.400 -0.080 0.000 0.861 81 E CB 0.078 29.746 29.700 -0.054 0.000 0.788 81 E HN 0.521 nan 8.360 nan 0.000 0.521 82 D N -0.698 119.592 120.400 -0.184 0.000 2.425 82 D HA 0.076 4.716 4.640 0.000 0.000 0.240 82 D C -1.948 174.178 176.300 -0.291 0.000 1.080 82 D CA -2.364 51.500 54.000 -0.228 0.000 0.836 82 D CB 1.469 42.083 40.800 -0.310 0.000 1.125 82 D HN -0.173 nan 8.370 nan 0.000 0.525 83 P HA -0.078 nan 4.420 nan 0.000 0.226 83 P C 0.635 177.813 177.300 -0.202 0.000 1.146 83 P CA 0.607 63.620 63.100 -0.144 0.000 0.773 83 P CB 0.308 32.024 31.700 0.027 0.000 0.772 84 A N -1.249 121.386 122.820 -0.308 0.000 2.390 84 A HA 0.153 4.473 4.320 0.000 0.000 0.232 84 A C 0.769 178.058 177.584 -0.493 0.000 1.233 84 A CA 0.060 51.853 52.037 -0.406 0.000 0.907 84 A CB -0.118 18.705 19.000 -0.296 0.000 0.967 84 A HN 0.092 nan 8.150 nan 0.000 0.512 85 K N -0.035 119.988 120.400 -0.628 0.000 2.358 85 K HA 0.628 4.949 4.320 0.000 0.000 0.260 85 K C -1.659 174.681 176.600 -0.434 0.000 0.956 85 K CA -0.198 55.803 56.287 -0.477 0.000 0.834 85 K CB 1.390 33.502 32.500 -0.646 0.000 1.102 85 K HN 0.214 nan 8.250 nan 0.000 0.431 86 F N 0.982 121.081 119.950 0.248 0.000 2.618 86 F HA 0.453 4.980 4.527 0.000 0.000 0.332 86 F C -0.029 175.997 175.800 0.376 0.000 1.061 86 F CA -1.129 57.052 58.000 0.302 0.000 0.974 86 F CB 1.417 40.649 39.000 0.386 0.000 1.310 86 F HN 0.067 nan 8.300 nan 0.000 0.491 87 K N 1.792 122.502 120.400 0.517 0.000 2.265 87 K HA 0.476 4.797 4.320 0.000 0.000 0.267 87 K C -0.955 175.844 176.600 0.331 0.000 0.994 87 K CA -0.324 56.181 56.287 0.364 0.000 0.860 87 K CB 1.483 34.131 32.500 0.246 0.000 1.099 87 K HN 0.596 nan 8.250 nan 0.000 0.448 88 M N 2.870 122.618 119.600 0.246 0.000 2.167 88 M HA 0.336 4.817 4.480 0.000 0.000 0.333 88 M C -0.973 175.364 176.300 0.061 0.000 1.030 88 M CA -0.629 54.663 55.300 -0.014 0.000 0.963 88 M CB 0.845 33.391 32.600 -0.090 0.000 1.589 88 M HN 0.373 nan 8.290 nan 0.000 0.431 89 K N 5.073 125.468 120.400 -0.008 0.000 2.211 89 K HA 0.426 4.746 4.320 0.000 0.000 0.275 89 K C -1.902 174.769 176.600 0.117 0.000 1.024 89 K CA -0.415 55.922 56.287 0.084 0.000 0.887 89 K CB 0.880 33.469 32.500 0.149 0.000 1.084 89 K HN 0.653 nan 8.250 nan 0.000 0.463 90 Y N 1.572 121.910 120.300 0.064 0.000 2.553 90 Y HA 0.757 5.308 4.550 0.000 0.000 0.347 90 Y C -1.380 174.618 175.900 0.163 0.000 1.019 90 Y CA -1.288 56.763 58.100 -0.083 0.000 1.032 90 Y CB 0.871 39.209 38.460 -0.203 0.000 1.284 90 Y HN 0.723 nan 8.280 nan 0.000 0.466 91 W N 0.827 122.143 121.300 0.027 0.000 2.959 91 W HA 0.880 5.540 4.660 -0.000 0.000 0.358 91 W C -1.307 175.225 176.519 0.022 0.000 1.228 91 W CA -1.614 55.704 57.345 -0.045 0.000 1.183 91 W CB 0.983 30.378 29.460 -0.109 0.000 1.467 91 W HN 0.882 nan 8.180 nan 0.000 0.578 92 G N 0.002 108.909 108.800 0.178 0.000 2.568 92 G HA2 0.483 4.443 3.960 0.000 0.000 0.313 92 G HA3 0.483 4.443 3.960 0.000 0.000 0.313 92 G C 0.260 175.228 174.900 0.113 0.000 1.227 92 G CA -0.418 44.711 45.100 0.048 0.000 0.979 92 G HN 1.460 nan 8.290 nan 0.000 0.486 93 V N -1.918 118.012 119.914 0.026 0.000 2.515 93 V HA 0.313 4.433 4.120 0.000 0.000 0.250 93 V C 1.364 177.446 176.094 -0.020 0.000 1.058 93 V CA 1.565 63.891 62.300 0.043 0.000 1.064 93 V CB -0.903 30.931 31.823 0.019 0.000 0.675 93 V HN 0.982 nan 8.190 nan 0.000 0.461 94 A N 1.103 123.830 122.820 -0.155 0.000 2.289 94 A HA 0.583 4.903 4.320 0.000 0.000 0.298 94 A C 1.508 178.885 177.584 -0.345 0.000 1.208 94 A CA 0.315 52.141 52.037 -0.351 0.000 0.845 94 A CB 0.921 19.405 19.000 -0.859 0.000 1.125 94 A HN 0.830 nan 8.150 nan 0.000 0.517 95 S N 2.014 117.616 115.700 -0.164 0.000 2.440 95 S HA -0.207 4.263 4.470 0.000 0.000 0.238 95 S C 1.220 175.823 174.600 0.004 0.000 1.010 95 S CA 1.775 59.950 58.200 -0.042 0.000 0.972 95 S CB -0.814 62.405 63.200 0.031 0.000 0.774 95 S HN 1.159 nan 8.310 nan 0.000 0.501 96 F N 1.021 121.033 119.950 0.103 0.000 2.802 96 F HA 0.499 5.027 4.527 0.000 0.000 0.300 96 F C 0.430 176.310 175.800 0.134 0.000 1.168 96 F CA -1.030 57.032 58.000 0.105 0.000 1.433 96 F CB -0.746 38.325 39.000 0.117 0.000 1.115 96 F HN 0.050 nan 8.300 nan 0.000 0.582 97 L N 1.299 122.507 121.223 -0.025 0.000 2.418 97 L HA 0.227 4.567 4.340 0.000 0.000 0.265 97 L C 0.707 177.584 176.870 0.012 0.000 1.143 97 L CA -0.738 54.188 54.840 0.143 0.000 0.809 97 L CB 0.706 42.839 42.059 0.123 0.000 1.124 97 L HN 0.145 nan 8.230 nan 0.000 0.456 98 Q N 2.214 121.862 119.800 -0.253 0.000 2.304 98 Q HA 0.057 4.397 4.340 0.000 0.000 0.301 98 Q C -1.182 174.742 176.000 -0.127 0.000 1.063 98 Q CA 0.697 56.302 55.803 -0.331 0.000 0.947 98 Q CB 0.579 28.829 28.738 -0.813 0.000 1.201 98 Q HN 0.452 nan 8.270 nan 0.000 0.389 99 K N 1.835 122.132 120.400 -0.172 0.000 2.375 99 K HA 0.856 5.177 4.320 0.000 0.000 0.249 99 K C -0.552 175.684 176.600 -0.606 0.000 0.942 99 K CA -0.622 55.448 56.287 -0.361 0.000 0.806 99 K CB 2.221 34.615 32.500 -0.177 0.000 1.227 99 K HN 0.826 nan 8.250 nan 0.000 0.430 100 G N 0.953 109.107 108.800 -1.077 0.000 2.335 100 G HA2 0.214 4.174 3.960 0.000 0.000 0.291 100 G HA3 0.214 4.174 3.960 0.000 0.000 0.291 100 G C -1.857 172.746 174.900 -0.496 0.000 1.261 100 G CA -0.806 43.912 45.100 -0.637 0.000 0.871 100 G HN 0.517 nan 8.290 nan 0.000 0.491 101 N N 0.213 118.866 118.700 -0.079 0.000 2.454 101 N HA 0.562 5.302 4.740 0.000 0.000 0.291 101 N C -2.081 173.560 175.510 0.218 0.000 1.079 101 N CA -0.546 52.559 53.050 0.091 0.000 0.893 101 N CB 2.352 40.866 38.487 0.045 0.000 1.512 101 N HN 0.392 nan 8.380 nan 0.000 0.497 102 D N 0.390 120.971 120.400 0.302 0.000 2.581 102 D HA 0.271 4.911 4.640 0.000 0.000 0.232 102 D C -1.007 175.427 176.300 0.224 0.000 1.143 102 D CA -0.405 53.743 54.000 0.247 0.000 0.881 102 D CB 1.525 42.519 40.800 0.322 0.000 1.500 102 D HN 0.324 nan 8.370 nan 0.000 0.458 103 D N -0.004 120.470 120.400 0.124 0.000 2.362 103 D HA 0.182 4.822 4.640 0.000 0.000 0.242 103 D C -0.358 176.060 176.300 0.196 0.000 1.132 103 D CA 0.523 54.625 54.000 0.171 0.000 0.907 103 D CB 0.477 41.241 40.800 -0.059 0.000 1.195 103 D HN 0.297 nan 8.370 nan 0.000 0.429 104 H N 0.900 120.181 119.070 0.352 0.000 3.092 104 H HA 0.289 4.845 4.556 0.000 0.000 0.308 104 H C -1.447 174.239 175.328 0.597 0.000 1.047 104 H CA -0.728 55.558 56.048 0.396 0.000 1.466 104 H CB 0.311 30.408 29.762 0.558 0.000 1.597 104 H HN 0.192 nan 8.280 nan 0.000 0.512 105 W N 5.675 126.964 121.300 -0.019 0.000 2.573 105 W HA 0.379 5.039 4.660 0.001 0.000 0.326 105 W C -0.840 175.591 176.519 -0.146 0.000 1.049 105 W CA -1.201 56.143 57.345 -0.002 0.000 1.220 105 W CB 1.088 30.597 29.460 0.083 0.000 1.373 105 W HN 0.422 nan 8.180 nan 0.000 0.507 106 I N 5.768 126.285 120.570 -0.087 0.000 2.291 106 I HA 0.023 4.193 4.170 0.000 0.000 0.290 106 I C 1.061 177.087 176.117 -0.152 0.000 1.050 106 I CA -0.612 60.508 61.300 -0.300 0.000 1.245 106 I CB 0.426 37.905 38.000 -0.869 0.000 1.405 106 I HN 0.332 nan 8.210 nan 0.000 0.478 107 I N 3.531 124.080 120.570 -0.036 0.000 2.233 107 I HA -0.037 4.133 4.170 0.000 0.000 0.243 107 I C 0.800 176.896 176.117 -0.036 0.000 1.093 107 I CA 1.395 62.688 61.300 -0.011 0.000 1.380 107 I CB -0.436 37.568 38.000 0.007 0.000 1.067 107 I HN 0.536 nan 8.210 nan 0.000 0.413 108 D N -1.402 118.978 120.400 -0.032 0.000 2.623 108 D HA 0.452 5.092 4.640 0.000 0.000 0.241 108 D C -1.026 175.150 176.300 -0.206 0.000 1.241 108 D CA -0.149 53.833 54.000 -0.031 0.000 0.788 108 D CB 2.186 43.068 40.800 0.135 0.000 1.413 108 D HN -0.018 nan 8.370 nan 0.000 0.429 109 T N 0.077 114.356 114.554 -0.459 0.000 2.907 109 T HA 0.343 4.693 4.350 0.000 0.000 0.344 109 T C -1.329 172.855 174.700 -0.861 0.000 1.675 109 T CA -0.420 61.127 62.100 -0.922 0.000 1.076 109 T CB 0.956 69.501 68.868 -0.538 0.000 1.483 109 T HN 0.406 nan 8.240 nan 0.000 0.487 110 D N 1.461 121.316 120.400 -0.908 0.000 2.433 110 D HA 0.133 4.773 4.640 0.000 0.000 0.211 110 D C 0.824 177.099 176.300 -0.042 0.000 1.114 110 D CA 0.024 53.841 54.000 -0.306 0.000 0.837 110 D CB -0.323 40.488 40.800 0.018 0.000 0.984 110 D HN 0.698 nan 8.370 nan 0.000 0.505 111 Y N 0.462 120.807 120.300 0.075 0.000 3.681 111 Y HA -0.344 4.207 4.550 0.001 0.000 0.406 111 Y C 1.373 177.333 175.900 0.099 0.000 1.163 111 Y CA 1.771 59.986 58.100 0.191 0.000 2.338 111 Y CB -1.520 36.997 38.460 0.095 0.000 0.885 111 Y HN 0.232 nan 8.280 nan 0.000 0.491 112 E N -1.397 118.918 120.200 0.192 0.000 2.447 112 E HA 0.154 4.505 4.350 0.000 0.000 0.204 112 E C 1.275 177.937 176.600 0.104 0.000 0.977 112 E CA 1.030 57.479 56.400 0.082 0.000 0.950 112 E CB 0.405 30.160 29.700 0.091 0.000 0.975 112 E HN 0.576 nan 8.360 nan 0.000 0.496 113 T N -0.085 114.613 114.554 0.240 0.000 3.115 113 T HA 0.160 4.510 4.350 0.000 0.000 0.256 113 T C -0.106 174.978 174.700 0.641 0.000 0.970 113 T CA 0.004 62.327 62.100 0.371 0.000 1.010 113 T CB 0.324 69.425 68.868 0.390 0.000 1.151 113 T HN 0.163 nan 8.240 nan 0.000 0.479 114 F N 0.676 120.865 119.950 0.398 0.000 2.685 114 F HA 0.908 5.436 4.527 0.001 0.000 0.315 114 F C -1.656 174.243 175.800 0.165 0.000 1.126 114 F CA -2.049 56.169 58.000 0.364 0.000 0.950 114 F CB 1.092 39.965 39.000 -0.213 0.000 1.360 114 F HN 0.105 nan 8.300 nan 0.000 0.469 115 A N 0.998 123.841 122.820 0.038 0.000 2.574 115 A HA 0.738 5.058 4.320 0.000 0.000 0.297 115 A C -2.270 175.422 177.584 0.181 0.000 1.062 115 A CA -0.768 51.163 52.037 -0.176 0.000 0.686 115 A CB 1.645 20.366 19.000 -0.466 0.000 1.285 115 A HN 1.081 nan 8.150 nan 0.000 0.403 116 V N 2.837 122.834 119.914 0.138 0.000 2.443 116 V HA 0.548 4.668 4.120 0.000 0.000 0.293 116 V C -0.207 175.961 176.094 0.123 0.000 1.021 116 V CA -0.508 61.888 62.300 0.159 0.000 0.848 116 V CB 1.462 33.364 31.823 0.132 0.000 0.998 116 V HN 0.931 nan 8.190 nan 0.000 0.424 117 Q N 3.845 123.757 119.800 0.187 0.000 2.297 117 Q HA 0.568 4.908 4.340 0.000 0.000 0.268 117 Q C -2.162 173.937 176.000 0.166 0.000 1.045 117 Q CA -0.596 55.285 55.803 0.130 0.000 0.861 117 Q CB 2.885 31.755 28.738 0.220 0.000 1.344 117 Q HN 0.739 nan 8.270 nan 0.000 0.452 118 Y N -0.109 120.130 120.300 -0.102 0.000 2.552 118 Y HA 0.503 5.054 4.550 0.000 0.000 0.337 118 Y C -1.767 173.891 175.900 -0.404 0.000 1.094 118 Y CA -0.338 57.650 58.100 -0.187 0.000 1.028 118 Y CB 2.063 40.472 38.460 -0.084 0.000 1.321 118 Y HN 0.593 nan 8.280 nan 0.000 0.456 119 S N 3.417 118.293 115.700 -1.374 0.000 2.546 119 S HA 0.459 4.929 4.470 0.000 0.000 0.272 119 S C -1.794 172.004 174.600 -1.337 0.000 1.140 119 S CA -0.688 56.770 58.200 -1.237 0.000 0.920 119 S CB 1.334 63.862 63.200 -1.121 0.000 1.083 119 S HN 0.845 nan 8.310 nan 0.000 0.476 120 c N 4.274 122.331 118.600 -0.905 0.000 2.281 120 c HA 0.504 5.074 4.570 0.000 0.000 0.323 120 c C 1.415 175.327 174.090 -0.297 0.000 1.270 120 c CA -0.537 55.480 56.329 -0.520 0.000 1.559 120 c CB -0.276 42.073 42.510 -0.268 0.000 2.239 120 c HN 1.038 nan 8.230 nan 0.000 0.488 121 R N 2.603 122.999 120.500 -0.174 0.000 2.210 121 R HA 0.194 4.534 4.340 0.000 0.000 0.203 121 R C -0.466 175.813 176.300 -0.035 0.000 1.010 121 R CA 0.359 56.425 56.100 -0.057 0.000 1.008 121 R CB 0.153 30.470 30.300 0.027 0.000 0.923 121 R HN 0.588 nan 8.270 nan 0.000 0.469 122 L N 0.903 122.099 121.223 -0.045 0.000 2.562 122 L HA 0.344 4.684 4.340 0.000 0.000 0.266 122 L C -1.624 175.230 176.870 -0.026 0.000 0.949 122 L CA -0.725 54.100 54.840 -0.024 0.000 0.879 122 L CB 1.750 43.803 42.059 -0.010 0.000 1.278 122 L HN -0.230 nan 8.230 nan 0.000 0.404 123 L N 4.598 125.808 121.223 -0.021 0.000 2.350 123 L HA 0.489 4.829 4.340 0.000 0.000 0.275 123 L C 0.425 177.288 176.870 -0.012 0.000 1.099 123 L CA 0.227 55.056 54.840 -0.019 0.000 0.808 123 L CB 0.857 42.906 42.059 -0.016 0.000 1.149 123 L HN 0.662 nan 8.230 nan 0.000 0.442 124 N N 1.817 120.511 118.700 -0.011 0.000 2.408 124 N HA 0.114 4.854 4.740 0.000 0.000 0.260 124 N C 0.870 176.375 175.510 -0.009 0.000 1.242 124 N CA -0.621 52.425 53.050 -0.007 0.000 0.959 124 N CB 0.889 39.373 38.487 -0.005 0.000 1.201 124 N HN 0.388 nan 8.380 nan 0.000 0.511 125 L N 1.019 122.238 121.223 -0.006 0.000 2.265 125 L HA -0.156 4.184 4.340 0.000 0.000 0.215 125 L C 1.446 178.310 176.870 -0.009 0.000 1.117 125 L CA 1.596 56.433 54.840 -0.006 0.000 0.782 125 L CB -1.337 40.720 42.059 -0.004 0.000 0.914 125 L HN 0.627 nan 8.230 nan 0.000 0.441 126 D N -1.886 118.507 120.400 -0.010 0.000 2.340 126 D HA 0.122 4.762 4.640 0.000 0.000 0.220 126 D C 1.592 177.877 176.300 -0.024 0.000 1.039 126 D CA 0.865 54.856 54.000 -0.014 0.000 0.866 126 D CB 0.123 40.917 40.800 -0.010 0.000 0.913 126 D HN 0.274 nan 8.370 nan 0.000 0.523 127 G N -0.124 108.660 108.800 -0.028 0.000 2.195 127 G HA2 -0.246 3.714 3.960 0.000 0.000 0.224 127 G HA3 -0.246 3.714 3.960 0.000 0.000 0.224 127 G C 0.544 175.400 174.900 -0.073 0.000 0.990 127 G CA 0.309 45.381 45.100 -0.047 0.000 0.639 127 G HN 0.756 nan 8.290 nan 0.000 0.514 128 T N -2.024 112.501 114.554 -0.049 0.000 2.816 128 T HA 0.531 4.881 4.350 0.000 0.000 0.282 128 T C 0.693 175.385 174.700 -0.014 0.000 0.993 128 T CA 0.002 62.078 62.100 -0.039 0.000 0.994 128 T CB 1.920 70.787 68.868 -0.001 0.000 1.025 128 T HN 0.980 nan 8.240 nan 0.000 0.529 129 c N 1.229 119.848 118.600 0.032 0.000 2.347 129 c HA 0.726 5.296 4.570 0.000 0.000 0.353 129 c C 1.586 175.693 174.090 0.028 0.000 1.273 129 c CA -0.000 56.353 56.329 0.041 0.000 1.861 129 c CB -0.872 41.715 42.510 0.129 0.000 2.420 129 c HN 1.037 nan 8.230 nan 0.000 0.542 130 A N 3.228 126.051 122.820 0.004 0.000 2.095 130 A HA 0.230 4.550 4.320 0.000 0.000 0.212 130 A C 0.327 177.909 177.584 -0.003 0.000 1.162 130 A CA 0.755 52.794 52.037 0.002 0.000 0.753 130 A CB -0.030 18.968 19.000 -0.002 0.000 0.840 130 A HN 0.863 nan 8.150 nan 0.000 0.468 131 D N -0.451 119.940 120.400 -0.016 0.000 2.616 131 D HA 0.462 5.102 4.640 0.000 0.000 0.238 131 D C -0.712 175.552 176.300 -0.059 0.000 1.354 131 D CA 0.232 54.220 54.000 -0.020 0.000 0.970 131 D CB 1.246 42.043 40.800 -0.005 0.000 1.369 131 D HN 0.184 nan 8.370 nan 0.000 0.585 132 S N 1.812 117.468 115.700 -0.074 0.000 2.661 132 S HA 0.881 5.352 4.470 0.000 0.000 0.285 132 S C -1.061 173.467 174.600 -0.121 0.000 1.138 132 S CA -0.888 57.184 58.200 -0.213 0.000 0.855 132 S CB 1.496 64.559 63.200 -0.228 0.000 1.136 132 S HN 0.515 nan 8.310 nan 0.000 0.484 133 Y N -1.582 118.514 120.300 -0.339 0.000 2.562 133 Y HA 0.865 5.415 4.550 0.000 0.000 0.345 133 Y C -0.738 175.000 175.900 -0.270 0.000 1.045 133 Y CA -0.856 57.076 58.100 -0.279 0.000 1.028 133 Y CB 1.507 39.848 38.460 -0.197 0.000 1.297 133 Y HN 0.885 nan 8.280 nan 0.000 0.463 134 S N 2.444 118.085 115.700 -0.098 0.000 2.543 134 S HA 0.738 5.209 4.470 0.000 0.000 0.271 134 S C -2.154 172.452 174.600 0.011 0.000 1.148 134 S CA -0.538 57.673 58.200 0.019 0.000 0.914 134 S CB 0.584 63.852 63.200 0.113 0.000 1.096 134 S HN 0.573 nan 8.310 nan 0.000 0.471 135 F N 2.499 122.502 119.950 0.089 0.000 2.508 135 F HA 0.658 5.185 4.527 0.000 0.000 0.325 135 F C -0.118 175.583 175.800 -0.164 0.000 1.090 135 F CA -0.678 57.251 58.000 -0.119 0.000 0.945 135 F CB 2.166 40.825 39.000 -0.568 0.000 1.156 135 F HN 0.313 nan 8.300 nan 0.000 0.463 136 V N 4.154 124.090 119.914 0.037 0.000 2.384 136 V HA 0.410 4.530 4.120 0.000 0.000 0.287 136 V C -0.770 175.406 176.094 0.137 0.000 1.020 136 V CA -0.687 61.686 62.300 0.122 0.000 0.850 136 V CB 1.019 32.934 31.823 0.152 0.000 0.987 136 V HN 0.472 nan 8.190 nan 0.000 0.436 137 F N 2.622 122.821 119.950 0.415 0.000 2.556 137 F HA 0.878 5.406 4.527 0.000 0.000 0.327 137 F C 0.425 176.649 175.800 0.707 0.000 1.059 137 F CA -0.641 57.641 58.000 0.469 0.000 0.953 137 F CB 2.038 41.176 39.000 0.230 0.000 1.227 137 F HN 0.529 nan 8.300 nan 0.000 0.478 138 A N 1.672 125.076 122.820 0.974 0.000 2.454 138 A HA 0.730 5.050 4.320 0.000 0.000 0.302 138 A C 0.381 178.358 177.584 0.655 0.000 1.079 138 A CA -0.662 51.890 52.037 0.859 0.000 0.731 138 A CB 1.693 20.922 19.000 0.382 0.000 1.299 138 A HN 0.758 nan 8.150 nan 0.000 0.413 139 R N 0.331 121.035 120.500 0.341 0.000 2.119 139 R HA 0.052 4.393 4.340 0.000 0.000 0.222 139 R C -0.050 176.315 176.300 0.108 0.000 1.088 139 R CA 1.328 57.410 56.100 -0.030 0.000 0.984 139 R CB 0.255 30.453 30.300 -0.170 0.000 0.884 139 R HN 0.769 nan 8.270 nan 0.000 0.447 140 D N -0.836 119.605 120.400 0.068 0.000 2.217 140 D HA 0.147 4.787 4.640 0.000 0.000 0.243 140 D C -1.927 174.217 176.300 -0.260 0.000 1.054 140 D CA -2.229 51.712 54.000 -0.100 0.000 0.838 140 D CB 1.968 42.740 40.800 -0.046 0.000 1.162 140 D HN -0.094 nan 8.370 nan 0.000 0.472 141 P HA -0.011 nan 4.420 nan 0.000 0.234 141 P C 0.889 177.989 177.300 -0.334 0.000 1.167 141 P CA 0.432 63.143 63.100 -0.648 0.000 0.763 141 P CB 0.406 31.570 31.700 -0.894 0.000 0.835 142 S N -1.204 114.354 115.700 -0.238 0.000 2.496 142 S HA 0.327 4.797 4.470 0.000 0.000 0.224 142 S C 1.283 175.785 174.600 -0.162 0.000 0.996 142 S CA 0.799 58.906 58.200 -0.156 0.000 0.927 142 S CB -0.372 62.764 63.200 -0.107 0.000 0.774 142 S HN 0.494 nan 8.310 nan 0.000 0.524 143 G N 0.815 109.486 108.800 -0.215 0.000 2.396 143 G HA2 0.012 3.973 3.960 0.000 0.000 0.254 143 G HA3 0.012 3.973 3.960 0.000 0.000 0.254 143 G C -1.213 173.556 174.900 -0.218 0.000 1.248 143 G CA -0.967 43.910 45.100 -0.372 0.000 1.033 143 G HN 0.157 nan 8.290 nan 0.000 0.502 144 F N 0.874 120.854 119.950 0.049 0.000 2.598 144 F HA 0.805 5.332 4.527 0.000 0.000 0.327 144 F C 1.113 176.921 175.800 0.013 0.000 1.057 144 F CA -0.530 57.496 58.000 0.044 0.000 0.957 144 F CB 1.664 40.675 39.000 0.018 0.000 1.278 144 F HN 0.861 nan 8.300 nan 0.000 0.484 145 S N 0.606 116.450 115.700 0.240 0.000 2.624 145 S HA 0.338 4.808 4.470 0.000 0.000 0.263 145 S C -2.167 172.491 174.600 0.097 0.000 1.287 145 S CA -0.929 57.343 58.200 0.120 0.000 0.990 145 S CB 1.122 64.372 63.200 0.083 0.000 0.950 145 S HN 0.369 nan 8.310 nan 0.000 0.561 146 P HA 0.023 nan 4.420 nan 0.000 0.221 146 P C 0.904 178.197 177.300 -0.012 0.000 1.150 146 P CA 0.971 64.085 63.100 0.024 0.000 0.800 146 P CB -0.019 31.689 31.700 0.013 0.000 0.787 147 E N -0.559 119.633 120.200 -0.014 0.000 2.106 147 E HA -0.115 4.235 4.350 0.000 0.000 0.192 147 E C 1.962 178.495 176.600 -0.111 0.000 0.984 147 E CA 0.831 57.204 56.400 -0.045 0.000 0.806 147 E CB -1.173 28.514 29.700 -0.021 0.000 0.750 147 E HN 0.110 nan 8.360 nan 0.000 0.458 148 V N 0.036 119.872 119.914 -0.129 0.000 2.591 148 V HA -0.229 3.891 4.120 0.000 0.000 0.249 148 V C 1.726 177.556 176.094 -0.440 0.000 1.053 148 V CA 1.515 63.603 62.300 -0.352 0.000 1.068 148 V CB -0.181 31.387 31.823 -0.424 0.000 0.689 148 V HN 0.210 nan 8.190 nan 0.000 0.462 149 Q N 0.159 119.846 119.800 -0.189 0.000 2.135 149 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 149 Q C 2.363 178.260 176.000 -0.171 0.000 0.981 149 Q CA 2.061 57.794 55.803 -0.117 0.000 0.856 149 Q CB -0.333 28.420 28.738 0.024 0.000 0.902 149 Q HN 0.635 nan 8.270 nan 0.000 0.425 150 K N 1.160 121.469 120.400 -0.153 0.000 2.057 150 K HA -0.161 4.159 4.320 0.000 0.000 0.207 150 K C 1.857 178.349 176.600 -0.180 0.000 1.049 150 K CA 1.184 57.391 56.287 -0.133 0.000 0.931 150 K CB -0.113 32.329 32.500 -0.098 0.000 0.714 150 K HN 0.214 nan 8.250 nan 0.000 0.440 151 I N 0.723 121.133 120.570 -0.266 0.000 2.252 151 I HA -0.245 3.926 4.170 0.000 0.000 0.245 151 I C 2.340 178.254 176.117 -0.338 0.000 1.102 151 I CA 0.599 61.719 61.300 -0.300 0.000 1.385 151 I CB -0.112 37.654 38.000 -0.389 0.000 1.064 151 I HN -0.106 nan 8.210 nan 0.000 0.414 152 V N 1.792 121.427 119.914 -0.464 0.000 2.287 152 V HA -0.311 3.809 4.120 0.000 0.000 0.248 152 V C 2.620 178.565 176.094 -0.248 0.000 1.053 152 V CA 2.474 64.545 62.300 -0.381 0.000 1.027 152 V CB -0.976 30.591 31.823 -0.427 0.000 0.646 152 V HN 0.518 nan 8.190 nan 0.000 0.447 153 R N 0.911 121.290 120.500 -0.200 0.000 2.091 153 R HA -0.257 4.084 4.340 0.000 0.000 0.238 153 R C 2.221 178.450 176.300 -0.119 0.000 1.136 153 R CA 2.119 58.133 56.100 -0.144 0.000 0.959 153 R CB -0.852 29.388 30.300 -0.101 0.000 0.856 153 R HN 0.590 nan 8.270 nan 0.000 0.437 154 Q N 0.473 120.200 119.800 -0.122 0.000 2.050 154 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 154 Q C 1.893 177.834 176.000 -0.100 0.000 0.980 154 Q CA 1.304 57.050 55.803 -0.096 0.000 0.840 154 Q CB 0.106 28.791 28.738 -0.089 0.000 0.898 154 Q HN 0.268 nan 8.270 nan 0.000 0.424 155 R N 0.397 120.828 120.500 -0.115 0.000 2.096 155 R HA -0.122 4.218 4.340 0.000 0.000 0.235 155 R C 2.162 178.387 176.300 -0.125 0.000 1.127 155 R CA 1.437 57.470 56.100 -0.111 0.000 0.968 155 R CB -0.595 29.657 30.300 -0.080 0.000 0.861 155 R HN 0.529 nan 8.270 nan 0.000 0.440 156 Q N 0.288 120.020 119.800 -0.113 0.000 2.096 156 Q HA -0.203 4.138 4.340 0.000 0.000 0.204 156 Q C 1.960 177.940 176.000 -0.034 0.000 0.982 156 Q CA 1.580 57.356 55.803 -0.045 0.000 0.850 156 Q CB -0.104 28.576 28.738 -0.097 0.000 0.901 156 Q HN 0.232 nan 8.270 nan 0.000 0.422 157 E N 1.150 121.316 120.200 -0.057 0.000 2.110 157 E HA -0.185 4.165 4.350 0.000 0.000 0.193 157 E C 1.460 178.011 176.600 -0.082 0.000 0.988 157 E CA 1.277 57.650 56.400 -0.046 0.000 0.804 157 E CB 0.101 29.777 29.700 -0.040 0.000 0.745 157 E HN 0.339 nan 8.360 nan 0.000 0.458 158 E N -0.323 119.800 120.200 -0.128 0.000 2.204 158 E HA -0.134 4.216 4.350 0.000 0.000 0.195 158 E C 1.588 177.939 176.600 -0.414 0.000 0.990 158 E CA 0.791 57.082 56.400 -0.181 0.000 0.821 158 E CB -0.059 29.546 29.700 -0.159 0.000 0.750 158 E HN 0.335 nan 8.360 nan 0.000 0.477 159 L N -0.233 120.686 121.223 -0.508 0.000 2.592 159 L HA 0.098 4.438 4.340 0.000 0.000 0.227 159 L C 0.272 176.924 176.870 -0.363 0.000 1.127 159 L CA -0.378 53.901 54.840 -0.934 0.000 0.884 159 L CB 0.089 41.732 42.059 -0.694 0.000 1.065 159 L HN 0.210 nan 8.230 nan 0.000 0.457 160 c N 0.248 118.773 118.600 -0.124 0.000 4.454 160 c HA -0.163 4.407 4.570 0.000 0.000 0.298 160 c C 1.218 175.326 174.090 0.029 0.000 1.384 160 c CA 0.181 56.519 56.329 0.014 0.000 2.002 160 c CB -2.746 39.831 42.510 0.111 0.000 1.249 160 c HN 0.527 nan 8.230 nan 0.000 0.783 161 L N -0.701 120.540 121.223 0.029 0.000 3.229 161 L HA 0.365 4.705 4.340 0.000 0.000 0.286 161 L C 1.351 178.307 176.870 0.144 0.000 1.239 161 L CA 0.356 55.233 54.840 0.062 0.000 1.035 161 L CB -0.024 42.070 42.059 0.059 0.000 1.408 161 L HN 0.500 nan 8.230 nan 0.000 0.593 162 A N 0.488 123.368 122.820 0.101 0.000 2.540 162 A HA 0.236 4.556 4.320 0.000 0.000 0.239 162 A C 1.089 178.733 177.584 0.101 0.000 1.061 162 A CA 0.345 52.443 52.037 0.101 0.000 0.758 162 A CB -0.071 18.954 19.000 0.041 0.000 0.991 162 A HN 0.651 nan 8.150 nan 0.000 0.502 163 R N -0.051 120.522 120.500 0.121 0.000 3.989 163 R HA -0.193 4.147 4.340 0.000 0.000 0.377 163 R C 0.481 176.834 176.300 0.089 0.000 1.158 163 R CA 1.780 57.935 56.100 0.092 0.000 1.035 163 R CB -1.617 28.711 30.300 0.048 0.000 1.557 163 R HN 0.893 nan 8.270 nan 0.000 0.551 164 Q N -0.703 119.163 119.800 0.110 0.000 2.179 164 Q HA 0.170 4.510 4.340 0.000 0.000 0.213 164 Q C -0.768 175.181 176.000 -0.085 0.000 0.833 164 Q CA 0.050 55.845 55.803 -0.014 0.000 0.990 164 Q CB 0.619 29.301 28.738 -0.093 0.000 1.132 164 Q HN 0.238 nan 8.270 nan 0.000 0.493 165 Y N 0.047 120.330 120.300 -0.028 0.000 2.419 165 Y HA 0.470 5.020 4.550 0.000 0.000 0.328 165 Y C 0.269 176.149 175.900 -0.035 0.000 1.162 165 Y CA -0.723 57.352 58.100 -0.041 0.000 1.174 165 Y CB 1.149 39.590 38.460 -0.030 0.000 1.228 165 Y HN -0.174 nan 8.280 nan 0.000 0.473 166 R N 1.262 121.829 120.500 0.113 0.000 2.740 166 R HA 0.504 4.844 4.340 0.000 0.000 0.282 166 R C -1.511 174.824 176.300 0.057 0.000 0.969 166 R CA -1.193 54.939 56.100 0.053 0.000 0.918 166 R CB 1.511 31.810 30.300 -0.002 0.000 1.175 166 R HN 0.380 nan 8.270 nan 0.000 0.464 167 L N 2.747 123.993 121.223 0.040 0.000 2.439 167 L HA 0.303 4.643 4.340 0.000 0.000 0.269 167 L C 0.020 176.900 176.870 0.018 0.000 1.179 167 L CA 0.307 55.169 54.840 0.037 0.000 0.828 167 L CB 0.556 42.630 42.059 0.025 0.000 1.106 167 L HN 0.488 nan 8.230 nan 0.000 0.467 168 I N 5.080 125.667 120.570 0.029 0.000 2.362 168 I HA 0.307 4.477 4.170 0.000 0.000 0.289 168 I C -2.019 174.054 176.117 -0.074 0.000 0.994 168 I CA -1.789 59.495 61.300 -0.026 0.000 1.158 168 I CB 1.780 39.783 38.000 0.006 0.000 1.315 168 I HN 0.460 nan 8.210 nan 0.000 0.451 169 P HA 0.254 nan 4.420 nan 0.000 0.277 169 P C -1.139 175.996 177.300 -0.274 0.000 1.240 169 P CA -0.203 62.844 63.100 -0.089 0.000 0.798 169 P CB 0.641 32.311 31.700 -0.050 0.000 0.979 170 H N 2.213 121.322 119.070 0.064 0.000 2.906 170 H HA 0.215 4.771 4.556 0.000 0.000 0.324 170 H C -0.075 175.298 175.328 0.075 0.000 0.973 170 H CA -0.313 55.788 56.048 0.089 0.000 1.321 170 H CB 1.113 30.934 29.762 0.100 0.000 1.535 170 H HN 0.455 nan 8.280 nan 0.000 0.518 171 N N 0.839 119.638 118.700 0.165 0.000 2.305 171 N HA 0.123 4.863 4.740 0.000 0.000 0.248 171 N C 1.156 176.751 175.510 0.143 0.000 1.290 171 N CA 0.094 53.225 53.050 0.135 0.000 0.873 171 N CB 0.930 39.479 38.487 0.104 0.000 1.261 171 N HN 0.735 nan 8.380 nan 0.000 0.504 172 G N 0.149 109.049 108.800 0.166 0.000 2.155 172 G HA2 -0.456 3.504 3.960 0.000 0.000 0.257 172 G HA3 -0.456 3.504 3.960 0.000 0.000 0.257 172 G C 0.576 175.544 174.900 0.114 0.000 0.983 172 G CA 0.571 45.750 45.100 0.131 0.000 0.676 172 G HN 0.434 nan 8.290 nan 0.000 0.528 173 Y N 0.063 120.394 120.300 0.051 0.000 2.102 173 Y HA -0.238 4.312 4.550 0.000 0.000 0.280 173 Y C 2.566 178.487 175.900 0.034 0.000 1.178 173 Y CA 2.581 60.701 58.100 0.034 0.000 1.146 173 Y CB -0.167 38.306 38.460 0.022 0.000 0.968 173 Y HN 0.404 nan 8.280 nan 0.000 0.504 174 c N 1.725 120.411 118.600 0.142 0.000 2.492 174 c HA 0.276 4.846 4.570 0.000 0.000 0.317 174 c C -0.466 173.647 174.090 0.038 0.000 1.347 174 c CA -0.150 56.226 56.329 0.078 0.000 1.759 174 c CB -2.440 40.158 42.510 0.147 0.000 2.127 174 c HN 0.615 nan 8.230 nan 0.000 0.579 175 N N 0.158 118.866 118.700 0.012 0.000 2.498 175 N HA -0.064 4.676 4.740 0.000 0.000 0.275 175 N C -0.197 175.350 175.510 0.061 0.000 1.306 175 N CA 0.356 53.416 53.050 0.017 0.000 0.648 175 N CB -0.749 37.740 38.487 0.004 0.000 0.918 175 N HN 0.700 nan 8.380 nan 0.000 0.520 176 G N -0.429 108.418 108.800 0.078 0.000 2.911 176 G HA2 0.951 4.911 3.960 0.000 0.000 0.299 176 G HA3 0.951 4.911 3.960 0.000 0.000 0.299 176 G C -1.092 173.860 174.900 0.086 0.000 1.283 176 G CA 0.303 45.471 45.100 0.112 0.000 0.805 176 G HN 0.630 nan 8.290 nan 0.000 0.548 177 K N 0.000 120.454 120.400 0.090 0.000 2.780 177 K HA 0.000 4.320 4.320 0.000 0.000 0.191 177 K CA 0.000 nan 56.287 nan 0.000 0.838 177 K CB 0.000 nan 32.500 nan 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543