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 2a67_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXKNRALLLI DFQKGIESPT QQLYRLPAVL DKVNQRIAVY RQHHAPIIFV DATA SEQUENCE QHEETELPFG SDSWQLFEKL DTQPTDFFIR KTHANAFYQT NLNDLLTEQA DATA SEQUENCE VQTLEIAGVQ TEFCVDTTIR XAHGLGYTCL XTPKTTSTLD NGHLTAAQII DATA SEQUENCE QHHEAIWAGR FLTFLSL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.548 177.584 -0.061 0.000 1.274 0 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 0 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 3 N N 0.957 119.688 118.700 0.052 0.000 2.716 3 N HA -0.270 4.470 4.740 -0.000 0.000 0.250 3 N C -1.056 174.499 175.510 0.076 0.000 1.033 3 N CA 1.030 54.117 53.050 0.060 0.000 0.727 3 N CB -0.692 37.825 38.487 0.050 0.000 0.950 3 N HN 0.418 nan 8.380 nan 0.000 0.541 4 R N 0.213 120.767 120.500 0.089 0.000 2.574 4 R HA 0.777 5.117 4.340 -0.000 0.000 0.288 4 R C -1.597 174.827 176.300 0.207 0.000 1.004 4 R CA -0.502 55.673 56.100 0.125 0.000 0.895 4 R CB 1.443 31.802 30.300 0.099 0.000 1.191 4 R HN 0.132 nan 8.270 nan 0.000 0.444 5 A N 3.656 126.569 122.820 0.156 0.000 2.413 5 A HA 0.565 4.885 4.320 -0.000 0.000 0.307 5 A C -1.696 175.791 177.584 -0.162 0.000 1.087 5 A CA -0.743 51.331 52.037 0.062 0.000 0.750 5 A CB 1.608 20.575 19.000 -0.055 0.000 1.296 5 A HN 0.566 nan 8.150 nan 0.000 0.423 6 L N 1.588 122.465 121.223 -0.577 0.000 2.265 6 L HA 0.632 4.972 4.340 -0.000 0.000 0.288 6 L C -0.963 175.623 176.870 -0.474 0.000 1.058 6 L CA -0.431 53.935 54.840 -0.791 0.000 0.809 6 L CB 0.959 42.251 42.059 -1.279 0.000 1.179 6 L HN 0.594 nan 8.230 nan 0.000 0.429 7 L N 6.729 127.741 121.223 -0.351 0.000 2.324 7 L HA 0.526 4.866 4.340 -0.000 0.000 0.274 7 L C -1.406 175.320 176.870 -0.240 0.000 1.012 7 L CA -0.078 54.586 54.840 -0.293 0.000 0.859 7 L CB 0.864 42.765 42.059 -0.264 0.000 1.224 7 L HN 0.532 nan 8.230 nan 0.000 0.429 8 L N 6.574 127.652 121.223 -0.241 0.000 2.276 8 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 8 L C -0.468 176.381 176.870 -0.036 0.000 1.024 8 L CA -0.404 54.403 54.840 -0.055 0.000 0.826 8 L CB 1.242 43.305 42.059 0.007 0.000 1.211 8 L HN 0.502 nan 8.230 nan 0.000 0.422 9 I N 3.650 124.094 120.570 -0.210 0.000 2.297 9 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 9 I C -0.250 175.641 176.117 -0.377 0.000 1.033 9 I CA -0.220 60.931 61.300 -0.248 0.000 1.253 9 I CB 0.811 38.670 38.000 -0.235 0.000 1.396 9 I HN 0.621 nan 8.210 nan 0.000 0.476 10 D N 4.146 124.444 120.400 -0.170 0.000 2.800 10 D HA -0.228 4.412 4.640 -0.000 0.000 0.232 10 D C -0.275 175.951 176.300 -0.124 0.000 1.137 10 D CA 0.953 54.870 54.000 -0.140 0.000 0.718 10 D CB -1.378 39.341 40.800 -0.135 0.000 1.084 10 D HN 0.288 nan 8.370 nan 0.000 0.432 11 F N 1.340 121.323 119.950 0.054 0.000 2.662 11 F HA 0.195 4.722 4.527 0.000 0.000 0.365 11 F C 1.256 176.899 175.800 -0.262 0.000 1.222 11 F CA 0.322 58.418 58.000 0.160 0.000 1.315 11 F CB -0.063 39.114 39.000 0.295 0.000 1.711 11 F HN -0.078 nan 8.300 nan 0.000 0.651 12 Q N 0.223 119.788 119.800 -0.393 0.000 2.365 12 Q HA 0.289 4.629 4.340 -0.000 0.000 0.269 12 Q C 0.968 176.350 176.000 -1.029 0.000 1.061 12 Q CA -0.921 54.458 55.803 -0.706 0.000 0.816 12 Q CB 2.258 30.756 28.738 -0.400 0.000 1.325 12 Q HN 0.268 nan 8.270 nan 0.000 0.446 13 K N 0.823 120.675 120.400 -0.913 0.000 2.063 13 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 13 K C 1.597 178.109 176.600 -0.147 0.000 1.048 13 K CA 1.574 57.538 56.287 -0.538 0.000 0.928 13 K CB -0.145 32.222 32.500 -0.222 0.000 0.713 13 K HN 0.796 nan 8.250 nan 0.000 0.442 14 G N 0.611 109.341 108.800 -0.116 0.000 2.920 14 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.208 14 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.208 14 G C 1.151 176.061 174.900 0.018 0.000 1.159 14 G CA -0.031 45.064 45.100 -0.010 0.000 0.784 14 G HN 0.059 nan 8.290 nan 0.000 0.535 15 I N 1.282 121.859 120.570 0.012 0.000 2.439 15 I HA 0.006 4.176 4.170 -0.000 0.000 0.251 15 I C 1.406 177.595 176.117 0.121 0.000 1.139 15 I CA 0.285 61.626 61.300 0.068 0.000 1.438 15 I CB -1.024 37.037 38.000 0.103 0.000 1.085 15 I HN 0.431 nan 8.210 nan 0.000 0.427 16 E N 1.993 122.301 120.200 0.179 0.000 2.409 16 E HA 0.292 4.642 4.350 -0.000 0.000 0.257 16 E C 0.196 176.858 176.600 0.103 0.000 1.150 16 E CA -0.173 56.316 56.400 0.148 0.000 0.942 16 E CB 0.490 30.305 29.700 0.191 0.000 0.979 16 E HN 0.246 nan 8.360 nan 0.000 0.447 17 S N -0.463 115.289 115.700 0.087 0.000 2.618 17 S HA 0.349 4.819 4.470 -0.000 0.000 0.277 17 S C -2.405 172.232 174.600 0.061 0.000 1.138 17 S CA -1.504 56.735 58.200 0.065 0.000 0.844 17 S CB 1.714 64.945 63.200 0.051 0.000 1.127 17 S HN 0.193 nan 8.310 nan 0.000 0.474 18 P HA -0.011 nan 4.420 nan 0.000 0.218 18 P C 1.183 178.506 177.300 0.038 0.000 1.148 18 P CA 1.327 64.452 63.100 0.042 0.000 0.822 18 P CB -0.091 31.629 31.700 0.033 0.000 0.784 19 T N -1.594 112.982 114.554 0.038 0.000 3.054 19 T HA 0.047 4.396 4.350 -0.000 0.000 0.259 19 T C 0.718 175.443 174.700 0.041 0.000 1.092 19 T CA 0.789 62.910 62.100 0.034 0.000 1.121 19 T CB -0.132 68.753 68.868 0.028 0.000 0.912 19 T HN 0.115 nan 8.240 nan 0.000 0.489 20 Q N 1.975 121.806 119.800 0.052 0.000 2.616 20 Q HA 0.257 4.597 4.340 -0.000 0.000 0.250 20 Q C -0.991 175.056 176.000 0.078 0.000 0.991 20 Q CA -0.335 55.505 55.803 0.062 0.000 0.707 20 Q CB 1.377 30.152 28.738 0.062 0.000 1.247 20 Q HN 0.287 nan 8.270 nan 0.000 0.491 21 Q N 1.740 121.586 119.800 0.076 0.000 2.261 21 Q HA 0.342 4.682 4.340 -0.000 0.000 0.252 21 Q C 0.104 176.164 176.000 0.101 0.000 0.915 21 Q CA -0.328 55.523 55.803 0.078 0.000 0.915 21 Q CB 1.497 30.267 28.738 0.053 0.000 1.204 21 Q HN 0.549 nan 8.270 nan 0.000 0.421 22 L N 2.432 123.717 121.223 0.103 0.000 2.453 22 L HA -0.011 4.329 4.340 -0.000 0.000 0.272 22 L C 0.204 177.151 176.870 0.128 0.000 1.182 22 L CA -0.225 54.692 54.840 0.128 0.000 0.858 22 L CB -0.155 41.981 42.059 0.129 0.000 1.120 22 L HN 0.505 nan 8.230 nan 0.000 0.474 23 Y N 4.773 125.096 120.300 0.038 0.000 2.677 23 Y HA -0.013 4.538 4.550 0.000 0.000 0.335 23 Y C 0.879 176.791 175.900 0.021 0.000 1.162 23 Y CA -0.363 57.753 58.100 0.026 0.000 1.483 23 Y CB -0.169 38.309 38.460 0.030 0.000 1.209 23 Y HN 0.535 nan 8.280 nan 0.000 0.528 24 R N 3.819 124.064 120.500 -0.425 0.000 3.516 24 R HA -0.278 4.062 4.340 -0.000 0.000 0.271 24 R C 1.111 177.306 176.300 -0.175 0.000 1.098 24 R CA 0.663 56.539 56.100 -0.374 0.000 0.732 24 R CB -1.721 28.250 30.300 -0.549 0.000 1.152 24 R HN 0.777 nan 8.270 nan 0.000 0.455 25 L N 1.100 122.250 121.223 -0.122 0.000 2.043 25 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 25 L C -0.821 175.951 176.870 -0.164 0.000 1.075 25 L CA 2.098 56.864 54.840 -0.123 0.000 0.752 25 L CB -0.591 41.352 42.059 -0.193 0.000 0.891 25 L HN 0.100 nan 8.230 nan 0.000 0.432 26 P HA -0.164 nan 4.420 nan 0.000 0.215 26 P C 1.556 178.787 177.300 -0.114 0.000 1.153 26 P CA 2.052 65.066 63.100 -0.145 0.000 0.853 26 P CB -0.218 31.413 31.700 -0.115 0.000 0.788 27 A N -0.715 122.047 122.820 -0.096 0.000 1.933 27 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 27 A C 2.328 179.883 177.584 -0.048 0.000 1.175 27 A CA 1.611 53.608 52.037 -0.067 0.000 0.628 27 A CB -1.680 17.282 19.000 -0.063 0.000 0.814 27 A HN 0.030 nan 8.150 nan 0.000 0.444 28 V N 0.173 120.063 119.914 -0.041 0.000 2.343 28 V HA -0.255 3.864 4.120 -0.000 0.000 0.247 28 V C 2.539 178.579 176.094 -0.090 0.000 1.051 28 V CA 1.980 64.279 62.300 -0.000 0.000 1.036 28 V CB -0.726 31.153 31.823 0.093 0.000 0.654 28 V HN 0.583 nan 8.190 nan 0.000 0.451 29 L N -0.419 120.702 121.223 -0.170 0.000 2.141 29 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 29 L C 2.351 179.128 176.870 -0.154 0.000 1.094 29 L CA 1.294 55.982 54.840 -0.253 0.000 0.763 29 L CB -0.753 41.142 42.059 -0.273 0.000 0.908 29 L HN 0.330 nan 8.230 nan 0.000 0.437 30 D N 0.390 120.729 120.400 -0.102 0.000 2.092 30 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 30 D C 2.116 178.392 176.300 -0.040 0.000 0.994 30 D CA 1.293 55.257 54.000 -0.061 0.000 0.828 30 D CB -0.032 40.739 40.800 -0.048 0.000 0.963 30 D HN 0.046 nan 8.370 nan 0.000 0.450 31 K N 0.716 121.100 120.400 -0.026 0.000 2.097 31 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 31 K C 1.882 178.482 176.600 0.000 0.000 1.049 31 K CA 0.674 56.964 56.287 0.004 0.000 0.933 31 K CB -0.365 32.154 32.500 0.032 0.000 0.717 31 K HN -0.029 nan 8.250 nan 0.000 0.442 32 V N 1.112 121.002 119.914 -0.041 0.000 2.307 32 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 32 V C 1.773 177.838 176.094 -0.048 0.000 1.045 32 V CA 2.206 64.469 62.300 -0.061 0.000 1.024 32 V CB -0.679 31.033 31.823 -0.184 0.000 0.651 32 V HN 0.445 nan 8.190 nan 0.000 0.449 33 N N -0.537 118.130 118.700 -0.055 0.000 2.205 33 N HA -0.237 4.503 4.740 -0.000 0.000 0.186 33 N C 1.959 177.475 175.510 0.010 0.000 1.015 33 N CA 1.088 54.128 53.050 -0.017 0.000 0.862 33 N CB -0.098 38.375 38.487 -0.023 0.000 0.986 33 N HN 0.568 nan 8.380 nan 0.000 0.429 34 Q N 0.054 119.861 119.800 0.011 0.000 2.119 34 Q HA -0.028 4.311 4.340 -0.000 0.000 0.201 34 Q C 1.724 177.760 176.000 0.059 0.000 0.972 34 Q CA 0.851 56.672 55.803 0.030 0.000 0.847 34 Q CB 0.240 28.995 28.738 0.028 0.000 0.903 34 Q HN 0.294 nan 8.270 nan 0.000 0.433 35 R N 0.276 120.815 120.500 0.066 0.000 2.093 35 R HA 0.017 4.357 4.340 -0.000 0.000 0.224 35 R C 2.174 178.580 176.300 0.177 0.000 1.101 35 R CA 0.652 56.833 56.100 0.135 0.000 0.979 35 R CB -0.631 29.733 30.300 0.106 0.000 0.877 35 R HN 0.324 nan 8.270 nan 0.000 0.441 36 I N 1.165 121.776 120.570 0.068 0.000 2.118 36 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 36 I C 2.545 178.732 176.117 0.117 0.000 1.070 36 I CA 1.693 63.033 61.300 0.066 0.000 1.327 36 I CB -0.575 37.450 38.000 0.041 0.000 1.034 36 I HN 0.106 nan 8.210 nan 0.000 0.405 37 A N 0.553 123.423 122.820 0.084 0.000 1.884 37 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 37 A C 2.418 180.052 177.584 0.085 0.000 1.197 37 A CA 2.471 54.548 52.037 0.066 0.000 0.637 37 A CB -1.255 17.773 19.000 0.045 0.000 0.827 37 A HN 0.269 nan 8.150 nan 0.000 0.450 38 V N -1.601 118.377 119.914 0.107 0.000 2.282 38 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 38 V C 2.411 178.558 176.094 0.088 0.000 1.057 38 V CA 2.390 64.748 62.300 0.096 0.000 1.032 38 V CB -1.129 30.712 31.823 0.031 0.000 0.645 38 V HN 0.653 nan 8.190 nan 0.000 0.447 39 Y N 0.349 120.666 120.300 0.027 0.000 2.242 39 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 39 Y C 2.687 178.604 175.900 0.028 0.000 1.137 39 Y CA 1.397 59.510 58.100 0.021 0.000 1.181 39 Y CB -0.369 38.079 38.460 -0.020 0.000 0.989 39 Y HN 0.128 nan 8.280 nan 0.000 0.527 40 R N -0.090 120.485 120.500 0.125 0.000 2.115 40 R HA -0.184 4.156 4.340 -0.000 0.000 0.230 40 R C 2.029 178.219 176.300 -0.184 0.000 1.111 40 R CA 1.484 57.589 56.100 0.008 0.000 0.976 40 R CB -0.374 29.937 30.300 0.019 0.000 0.870 40 R HN 0.502 nan 8.270 nan 0.000 0.445 41 Q N -0.549 119.172 119.800 -0.131 0.000 2.167 41 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 41 Q C 0.851 176.577 176.000 -0.456 0.000 0.970 41 Q CA 1.299 56.941 55.803 -0.268 0.000 0.855 41 Q CB 0.040 28.682 28.738 -0.160 0.000 0.911 41 Q HN 0.539 nan 8.270 nan 0.000 0.438 42 H N -1.491 117.431 119.070 -0.246 0.000 2.549 42 H HA 0.142 4.698 4.556 -0.000 0.000 0.279 42 H C -0.710 174.596 175.328 -0.038 0.000 1.018 42 H CA -0.056 55.905 56.048 -0.145 0.000 1.175 42 H CB 0.148 29.818 29.762 -0.155 0.000 1.485 42 H HN 0.286 nan 8.280 nan 0.000 0.543 43 H N -0.832 118.293 119.070 0.090 0.000 2.626 43 H HA -0.147 4.409 4.556 -0.000 0.000 0.317 43 H C -0.124 175.279 175.328 0.124 0.000 1.140 43 H CA 0.257 56.358 56.048 0.088 0.000 1.134 43 H CB -1.237 28.558 29.762 0.056 0.000 1.486 43 H HN 0.525 nan 8.280 nan 0.000 0.417 44 A N 1.037 123.984 122.820 0.212 0.000 2.312 44 A HA 0.592 4.911 4.320 -0.000 0.000 0.326 44 A C -2.171 175.603 177.584 0.318 0.000 1.172 44 A CA -1.734 50.451 52.037 0.246 0.000 0.821 44 A CB 0.838 19.936 19.000 0.163 0.000 1.166 44 A HN 0.082 nan 8.150 nan 0.000 0.493 45 P HA 0.227 nan 4.420 nan 0.000 0.264 45 P C -0.847 176.541 177.300 0.146 0.000 1.193 45 P CA 0.645 63.931 63.100 0.311 0.000 0.763 45 P CB 0.280 32.145 31.700 0.274 0.000 0.810 46 I N 4.315 124.924 120.570 0.064 0.000 2.378 46 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 46 I C 0.280 176.273 176.117 -0.206 0.000 0.992 46 I CA -0.680 60.493 61.300 -0.211 0.000 1.154 46 I CB 1.357 39.187 38.000 -0.283 0.000 1.315 46 I HN 0.114 nan 8.210 nan 0.000 0.448 47 I N 6.234 126.593 120.570 -0.351 0.000 2.439 47 I HA 0.334 4.504 4.170 -0.000 0.000 0.283 47 I C -0.956 174.916 176.117 -0.409 0.000 1.023 47 I CA -0.368 60.781 61.300 -0.252 0.000 1.100 47 I CB 1.193 39.094 38.000 -0.165 0.000 1.238 47 I HN 0.325 nan 8.210 nan 0.000 0.445 48 F N 5.729 125.541 119.950 -0.229 0.000 2.411 48 F HA 0.414 4.941 4.527 -0.000 0.000 0.350 48 F C 0.292 176.071 175.800 -0.034 0.000 1.114 48 F CA -0.757 57.173 58.000 -0.118 0.000 1.135 48 F CB 1.312 40.251 39.000 -0.102 0.000 1.120 48 F HN 0.048 nan 8.300 nan 0.000 0.495 49 V N 3.889 123.873 119.914 0.117 0.000 2.439 49 V HA 0.354 4.474 4.120 -0.000 0.000 0.282 49 V C -0.347 175.790 176.094 0.072 0.000 1.039 49 V CA -0.733 61.610 62.300 0.071 0.000 0.913 49 V CB 1.341 33.148 31.823 -0.027 0.000 0.983 49 V HN 0.695 nan 8.190 nan 0.000 0.460 50 Q N 2.853 122.703 119.800 0.082 0.000 2.321 50 Q HA 0.398 4.738 4.340 -0.000 0.000 0.270 50 Q C -0.717 175.367 176.000 0.139 0.000 1.032 50 Q CA -0.559 55.225 55.803 -0.033 0.000 0.784 50 Q CB 2.259 30.792 28.738 -0.342 0.000 1.264 50 Q HN 0.798 nan 8.270 nan 0.000 0.448 51 H N 2.705 121.791 119.070 0.026 0.000 2.629 51 H HA 0.174 4.730 4.556 -0.000 0.000 0.357 51 H C -0.695 174.789 175.328 0.260 0.000 1.121 51 H CA 0.226 56.342 56.048 0.112 0.000 1.406 51 H CB 1.074 30.855 29.762 0.031 0.000 1.456 51 H HN 0.769 nan 8.280 nan 0.000 0.579 52 E N 3.255 123.337 120.200 -0.197 0.000 2.314 52 E HA 0.443 4.793 4.350 -0.000 0.000 0.272 52 E C -1.367 175.120 176.600 -0.188 0.000 0.884 52 E CA -0.917 55.507 56.400 0.040 0.000 0.753 52 E CB 2.830 32.671 29.700 0.234 0.000 1.213 52 E HN 0.802 nan 8.360 nan 0.000 0.432 53 E N 0.604 120.795 120.200 -0.016 0.000 2.427 53 E HA 0.116 4.466 4.350 -0.000 0.000 0.279 53 E C 0.147 176.768 176.600 0.035 0.000 1.120 53 E CA -0.400 55.999 56.400 -0.001 0.000 0.869 53 E CB 0.586 30.313 29.700 0.044 0.000 1.393 53 E HN 0.496 nan 8.360 nan 0.000 0.443 54 T N -1.519 113.052 114.554 0.028 0.000 2.759 54 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 54 T C 1.049 175.767 174.700 0.031 0.000 1.042 54 T CA 1.550 63.664 62.100 0.023 0.000 1.140 54 T CB -0.280 68.598 68.868 0.016 0.000 0.864 54 T HN 0.425 nan 8.240 nan 0.000 0.455 55 E N 0.313 120.537 120.200 0.041 0.000 2.502 55 E HA 0.229 4.578 4.350 -0.000 0.000 0.194 55 E C -0.001 176.637 176.600 0.064 0.000 1.062 55 E CA 0.102 56.528 56.400 0.043 0.000 0.867 55 E CB 0.234 29.955 29.700 0.034 0.000 0.888 55 E HN 0.385 nan 8.360 nan 0.000 0.510 56 L N 1.351 122.627 121.223 0.088 0.000 2.551 56 L HA 0.318 4.658 4.340 -0.000 0.000 0.248 56 L C -2.744 174.211 176.870 0.141 0.000 1.509 56 L CA -2.082 52.839 54.840 0.134 0.000 0.842 56 L CB 1.301 43.472 42.059 0.187 0.000 1.087 56 L HN -0.255 nan 8.230 nan 0.000 0.512 57 P HA 0.030 nan 4.420 nan 0.000 0.268 57 P C -0.273 176.951 177.300 -0.125 0.000 1.204 57 P CA -0.047 63.056 63.100 0.005 0.000 0.768 57 P CB 0.206 31.895 31.700 -0.019 0.000 0.842 58 F N 3.218 122.959 119.950 -0.347 0.000 2.623 58 F HA 0.202 4.729 4.527 0.000 0.000 0.383 58 F C 1.613 176.834 175.800 -0.965 0.000 1.077 58 F CA 2.022 59.531 58.000 -0.818 0.000 1.268 58 F CB -0.256 38.430 39.000 -0.523 0.000 1.053 58 F HN 0.705 nan 8.300 nan 0.000 0.571 59 G N 3.161 110.352 108.800 -2.682 0.000 2.212 59 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.266 59 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.266 59 G C 0.382 174.913 174.900 -0.615 0.000 0.978 59 G CA 0.451 44.531 45.100 -1.699 0.000 0.632 59 G HN 1.256 nan 8.290 nan 0.000 0.537 60 S N -0.018 115.473 115.700 -0.348 0.000 2.608 60 S HA 0.456 4.926 4.470 -0.000 0.000 0.261 60 S C 1.056 175.685 174.600 0.048 0.000 1.314 60 S CA 0.440 58.588 58.200 -0.088 0.000 0.992 60 S CB 1.178 64.357 63.200 -0.034 0.000 0.935 60 S HN 0.058 nan 8.310 nan 0.000 0.564 61 D N 1.215 121.629 120.400 0.023 0.000 2.149 61 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 61 D C 2.268 178.590 176.300 0.036 0.000 0.990 61 D CA 1.955 55.972 54.000 0.029 0.000 0.839 61 D CB -0.658 40.147 40.800 0.008 0.000 0.948 61 D HN 0.716 nan 8.370 nan 0.000 0.460 62 S N -0.889 114.839 115.700 0.047 0.000 2.428 62 S HA -0.135 4.335 4.470 -0.000 0.000 0.230 62 S C 1.946 176.569 174.600 0.039 0.000 1.014 62 S CA 0.308 58.524 58.200 0.027 0.000 0.957 62 S CB -0.877 62.345 63.200 0.036 0.000 0.784 62 S HN 0.538 nan 8.310 nan 0.000 0.499 63 W N 2.443 123.663 121.300 -0.133 0.000 2.519 63 W HA 0.214 4.874 4.660 -0.000 0.000 0.266 63 W C 0.732 177.137 176.519 -0.191 0.000 1.253 63 W CA -0.080 57.174 57.345 -0.152 0.000 1.274 63 W CB -0.110 29.243 29.460 -0.179 0.000 1.114 63 W HN 0.239 nan 8.180 nan 0.000 0.596 64 Q N 1.542 121.300 119.800 -0.069 0.000 2.421 64 Q HA 0.114 4.454 4.340 -0.000 0.000 0.255 64 Q C 0.009 175.739 176.000 -0.450 0.000 1.013 64 Q CA -0.209 55.408 55.803 -0.309 0.000 0.895 64 Q CB 0.765 29.460 28.738 -0.072 0.000 1.271 64 Q HN 0.111 nan 8.270 nan 0.000 0.460 65 L N 1.993 122.942 121.223 -0.456 0.000 2.456 65 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 65 L C -0.034 176.686 176.870 -0.249 0.000 1.189 65 L CA -0.298 54.328 54.840 -0.357 0.000 0.846 65 L CB -0.076 41.803 42.059 -0.299 0.000 1.111 65 L HN 0.507 nan 8.230 nan 0.000 0.475 66 F N 1.639 121.562 119.950 -0.046 0.000 2.537 66 F HA -0.133 4.394 4.527 -0.000 0.000 0.402 66 F C 1.649 177.410 175.800 -0.064 0.000 1.005 66 F CA 0.533 58.512 58.000 -0.035 0.000 1.203 66 F CB -0.267 38.724 39.000 -0.015 0.000 0.955 66 F HN 0.569 nan 8.300 nan 0.000 0.547 67 E N 2.021 122.299 120.200 0.130 0.000 2.338 67 E HA -0.205 4.144 4.350 -0.000 0.000 0.197 67 E C 2.022 178.643 176.600 0.036 0.000 1.007 67 E CA 0.687 57.113 56.400 0.044 0.000 0.849 67 E CB 0.001 29.719 29.700 0.031 0.000 0.774 67 E HN 0.578 nan 8.360 nan 0.000 0.506 68 K N 0.863 121.295 120.400 0.054 0.000 2.211 68 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 68 K C 0.475 177.072 176.600 -0.006 0.000 1.050 68 K CA 0.241 56.531 56.287 0.005 0.000 0.945 68 K CB 0.023 32.503 32.500 -0.034 0.000 0.732 68 K HN 0.050 nan 8.250 nan 0.000 0.451 69 L N 2.777 124.005 121.223 0.008 0.000 2.453 69 L HA -0.020 4.320 4.340 -0.000 0.000 0.272 69 L C -0.373 176.510 176.870 0.021 0.000 1.182 69 L CA -0.133 54.714 54.840 0.011 0.000 0.858 69 L CB 0.472 42.557 42.059 0.042 0.000 1.120 69 L HN 0.110 nan 8.230 nan 0.000 0.474 70 D N 2.240 122.675 120.400 0.058 0.000 2.453 70 D HA 0.151 4.791 4.640 -0.000 0.000 0.223 70 D C 0.436 176.813 176.300 0.128 0.000 1.183 70 D CA -0.027 54.012 54.000 0.065 0.000 0.933 70 D CB 0.744 41.578 40.800 0.057 0.000 1.038 70 D HN 0.526 nan 8.370 nan 0.000 0.513 71 T N -0.177 114.419 114.554 0.070 0.000 2.948 71 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 71 T C -0.107 174.658 174.700 0.109 0.000 1.019 71 T CA -0.854 61.305 62.100 0.098 0.000 1.013 71 T CB 2.407 71.171 68.868 -0.174 0.000 1.117 71 T HN -0.006 nan 8.240 nan 0.000 0.533 72 Q N 0.565 120.462 119.800 0.162 0.000 2.389 72 Q HA 0.361 4.701 4.340 -0.000 0.000 0.277 72 Q C -2.095 174.007 176.000 0.171 0.000 1.082 72 Q CA -2.353 53.521 55.803 0.119 0.000 0.810 72 Q CB 2.223 31.010 28.738 0.081 0.000 1.374 72 Q HN 0.458 nan 8.270 nan 0.000 0.422 73 P HA -0.158 nan 4.420 nan 0.000 0.220 73 P C 1.046 178.424 177.300 0.131 0.000 1.144 73 P CA 1.434 64.612 63.100 0.131 0.000 0.800 73 P CB 0.316 32.050 31.700 0.056 0.000 0.772 74 T N -1.239 113.342 114.554 0.046 0.000 3.067 74 T HA 0.005 4.355 4.350 -0.000 0.000 0.261 74 T C 0.571 175.105 174.700 -0.276 0.000 1.110 74 T CA 0.053 62.106 62.100 -0.078 0.000 1.113 74 T CB -0.536 68.299 68.868 -0.055 0.000 0.917 74 T HN 0.027 nan 8.240 nan 0.000 0.499 75 D N 0.651 120.945 120.400 -0.177 0.000 2.354 75 D HA 0.151 4.791 4.640 -0.000 0.000 0.238 75 D C -0.224 175.730 176.300 -0.575 0.000 1.250 75 D CA 0.314 54.099 54.000 -0.358 0.000 0.911 75 D CB 0.291 41.018 40.800 -0.123 0.000 1.163 75 D HN 0.218 nan 8.370 nan 0.000 0.456 76 F N -0.190 119.600 119.950 -0.267 0.000 2.397 76 F HA 0.454 4.981 4.527 0.000 0.000 0.331 76 F C 0.066 175.624 175.800 -0.403 0.000 1.090 76 F CA -0.648 57.247 58.000 -0.176 0.000 1.065 76 F CB 0.745 39.693 39.000 -0.086 0.000 1.184 76 F HN 0.035 nan 8.300 nan 0.000 0.499 77 F N 3.336 123.473 119.950 0.312 0.000 2.539 77 F HA 0.502 5.029 4.527 -0.000 0.000 0.318 77 F C -0.688 175.234 175.800 0.204 0.000 1.135 77 F CA -0.845 57.303 58.000 0.247 0.000 0.915 77 F CB 1.456 40.580 39.000 0.206 0.000 1.176 77 F HN 0.072 nan 8.300 nan 0.000 0.440 78 I N 3.694 124.441 120.570 0.295 0.000 2.378 78 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 78 I C -0.051 176.199 176.117 0.221 0.000 0.992 78 I CA -0.814 60.599 61.300 0.189 0.000 1.154 78 I CB 1.756 39.787 38.000 0.052 0.000 1.315 78 I HN 0.576 nan 8.210 nan 0.000 0.448 79 R N 5.708 126.346 120.500 0.230 0.000 2.410 79 R HA 0.558 4.897 4.340 -0.000 0.000 0.288 79 R C -0.233 176.161 176.300 0.157 0.000 1.051 79 R CA -0.625 55.631 56.100 0.259 0.000 1.021 79 R CB 1.487 31.939 30.300 0.254 0.000 1.032 79 R HN 0.599 nan 8.270 nan 0.000 0.481 80 K N -0.940 119.556 120.400 0.159 0.000 2.512 80 K HA 0.389 4.709 4.320 -0.000 0.000 0.263 80 K C -0.235 176.397 176.600 0.054 0.000 0.966 80 K CA -0.888 55.479 56.287 0.135 0.000 0.851 80 K CB 2.065 34.672 32.500 0.178 0.000 1.395 80 K HN 0.555 nan 8.250 nan 0.000 0.440 81 T N -3.030 111.580 114.554 0.094 0.000 2.975 81 T HA 0.140 4.490 4.350 -0.000 0.000 0.261 81 T C -0.013 174.856 174.700 0.282 0.000 0.984 81 T CA 0.136 62.230 62.100 -0.011 0.000 0.911 81 T CB -0.378 68.515 68.868 0.042 0.000 1.127 81 T HN 0.731 nan 8.240 nan 0.000 0.514 82 H N -0.355 118.903 119.070 0.313 0.000 2.710 82 H HA 0.776 5.332 4.556 -0.000 0.000 0.361 82 H C 1.477 176.924 175.328 0.200 0.000 1.175 82 H CA -0.098 56.111 56.048 0.269 0.000 1.206 82 H CB 1.828 31.705 29.762 0.191 0.000 1.750 82 H HN -0.014 nan 8.280 nan 0.000 0.553 83 A N 2.209 124.759 122.820 -0.450 0.000 1.948 83 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 83 A C 1.179 178.827 177.584 0.106 0.000 1.177 83 A CA 1.511 53.446 52.037 -0.169 0.000 0.636 83 A CB -0.731 18.165 19.000 -0.174 0.000 0.815 83 A HN 0.709 nan 8.150 nan 0.000 0.449 84 N N 0.545 119.487 118.700 0.404 0.000 2.416 84 N HA 0.294 5.034 4.740 -0.000 0.000 0.265 84 N C 0.857 176.531 175.510 0.273 0.000 1.195 84 N CA 0.614 53.865 53.050 0.336 0.000 0.943 84 N CB 0.949 39.643 38.487 0.345 0.000 1.115 84 N HN 0.239 nan 8.380 nan 0.000 0.481 85 A N 3.867 126.752 122.820 0.108 0.000 2.178 85 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 85 A C 1.247 178.736 177.584 -0.158 0.000 1.157 85 A CA 0.896 52.892 52.037 -0.068 0.000 0.689 85 A CB -0.487 18.355 19.000 -0.264 0.000 0.787 85 A HN 0.694 nan 8.150 nan 0.000 0.465 86 F N -2.944 117.061 119.950 0.091 0.000 2.714 86 F HA 0.181 4.708 4.527 -0.000 0.000 0.294 86 F C 0.736 176.601 175.800 0.109 0.000 1.120 86 F CA -0.218 57.827 58.000 0.075 0.000 1.398 86 F CB -0.037 39.002 39.000 0.066 0.000 1.120 86 F HN 0.273 nan 8.300 nan 0.000 0.589 87 Y N 2.988 123.404 120.300 0.193 0.000 2.584 87 Y HA 0.162 4.712 4.550 -0.000 0.000 0.351 87 Y C 0.697 176.642 175.900 0.076 0.000 1.030 87 Y CA -0.687 57.474 58.100 0.101 0.000 1.332 87 Y CB -0.618 37.858 38.460 0.026 0.000 1.148 87 Y HN 0.239 nan 8.280 nan 0.000 0.528 88 Q N 2.285 121.901 119.800 -0.307 0.000 2.494 88 Q HA -0.235 4.105 4.340 -0.000 0.000 0.272 88 Q C -0.075 175.882 176.000 -0.070 0.000 1.145 88 Q CA 1.026 56.679 55.803 -0.250 0.000 0.943 88 Q CB -2.077 26.438 28.738 -0.373 0.000 1.338 88 Q HN 0.799 nan 8.270 nan 0.000 0.492 89 T N -3.136 111.414 114.554 -0.007 0.000 2.883 89 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 89 T C 0.503 175.212 174.700 0.015 0.000 1.041 89 T CA -0.377 61.731 62.100 0.013 0.000 1.007 89 T CB 1.147 70.027 68.868 0.020 0.000 1.220 89 T HN 0.353 nan 8.240 nan 0.000 0.552 90 N N -0.125 118.583 118.700 0.013 0.000 2.276 90 N HA 0.130 4.870 4.740 -0.000 0.000 0.212 90 N C 1.488 176.997 175.510 -0.001 0.000 1.127 90 N CA -0.395 52.664 53.050 0.015 0.000 0.834 90 N CB -0.005 38.493 38.487 0.019 0.000 1.014 90 N HN 0.358 nan 8.380 nan 0.000 0.491 91 L N 1.223 122.425 121.223 -0.035 0.000 1.989 91 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 91 L C 1.942 178.797 176.870 -0.026 0.000 1.071 91 L CA 1.781 56.542 54.840 -0.131 0.000 0.749 91 L CB -1.033 40.797 42.059 -0.382 0.000 0.890 91 L HN 0.410 nan 8.230 nan 0.000 0.431 92 N N -0.734 118.061 118.700 0.158 0.000 2.223 92 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 92 N C 1.279 176.876 175.510 0.145 0.000 1.016 92 N CA 1.525 54.741 53.050 0.277 0.000 0.863 92 N CB -0.019 38.672 38.487 0.341 0.000 0.983 92 N HN 0.471 nan 8.380 nan 0.000 0.429 93 D N 0.738 121.182 120.400 0.074 0.000 2.123 93 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 93 D C 1.985 178.282 176.300 -0.005 0.000 0.976 93 D CA 0.274 54.295 54.000 0.035 0.000 0.831 93 D CB -0.332 40.481 40.800 0.023 0.000 0.974 93 D HN 0.199 nan 8.370 nan 0.000 0.469 94 L N 0.710 121.906 121.223 -0.044 0.000 2.012 94 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 94 L C 2.123 178.901 176.870 -0.153 0.000 1.073 94 L CA 1.488 56.245 54.840 -0.140 0.000 0.748 94 L CB -0.564 41.379 42.059 -0.193 0.000 0.891 94 L HN 0.020 nan 8.230 nan 0.000 0.431 95 L N -1.311 119.868 121.223 -0.075 0.000 2.083 95 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 95 L C 2.350 179.255 176.870 0.058 0.000 1.083 95 L CA 1.714 56.547 54.840 -0.011 0.000 0.752 95 L CB -1.014 41.083 42.059 0.064 0.000 0.899 95 L HN 0.315 nan 8.230 nan 0.000 0.433 96 T N -0.884 113.714 114.554 0.073 0.000 2.674 96 T HA -0.250 4.100 4.350 -0.000 0.000 0.265 96 T C 1.754 176.461 174.700 0.013 0.000 1.039 96 T CA 1.607 63.738 62.100 0.052 0.000 1.150 96 T CB -0.212 68.684 68.868 0.047 0.000 0.864 96 T HN 0.424 nan 8.240 nan 0.000 0.427 97 E N 0.520 120.714 120.200 -0.011 0.000 2.147 97 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 97 E C 1.719 178.299 176.600 -0.034 0.000 1.005 97 E CA 1.097 57.483 56.400 -0.024 0.000 0.810 97 E CB 0.002 29.679 29.700 -0.039 0.000 0.736 97 E HN 0.329 nan 8.360 nan 0.000 0.460 98 Q N -0.633 119.126 119.800 -0.068 0.000 2.360 98 Q HA 0.184 4.524 4.340 -0.000 0.000 0.202 98 Q C 0.389 176.387 176.000 -0.003 0.000 0.915 98 Q CA 0.655 56.419 55.803 -0.065 0.000 0.943 98 Q CB 0.731 29.363 28.738 -0.177 0.000 1.064 98 Q HN 0.410 nan 8.270 nan 0.000 0.511 99 A N 0.256 123.083 122.820 0.012 0.000 2.560 99 A HA -0.162 4.158 4.320 -0.000 0.000 0.299 99 A C 0.047 177.663 177.584 0.052 0.000 1.484 99 A CA 0.423 52.479 52.037 0.032 0.000 0.749 99 A CB -1.944 17.072 19.000 0.026 0.000 1.072 99 A HN 0.090 nan 8.150 nan 0.000 0.426 100 V N 1.089 121.049 119.914 0.077 0.000 2.383 100 V HA 0.367 4.487 4.120 -0.000 0.000 0.275 100 V C 1.113 177.331 176.094 0.207 0.000 1.036 100 V CA 0.620 62.987 62.300 0.112 0.000 0.889 100 V CB 1.563 33.426 31.823 0.068 0.000 0.985 100 V HN 0.813 nan 8.190 nan 0.000 0.459 101 Q N 3.866 123.763 119.800 0.161 0.000 2.392 101 Q HA 0.136 4.476 4.340 -0.000 0.000 0.219 101 Q C 0.583 176.725 176.000 0.237 0.000 0.895 101 Q CA 0.858 56.761 55.803 0.167 0.000 0.929 101 Q CB 0.676 29.446 28.738 0.054 0.000 1.077 101 Q HN 0.711 nan 8.270 nan 0.000 0.532 102 T N 1.034 115.690 114.554 0.170 0.000 2.807 102 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 102 T C -0.950 173.807 174.700 0.095 0.000 0.993 102 T CA -0.526 61.652 62.100 0.130 0.000 0.970 102 T CB 1.107 70.026 68.868 0.086 0.000 0.950 102 T HN 0.126 nan 8.240 nan 0.000 0.441 103 L N 2.693 123.951 121.223 0.058 0.000 2.349 103 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 103 L C 0.205 177.056 176.870 -0.031 0.000 0.996 103 L CA -0.705 54.121 54.840 -0.024 0.000 0.825 103 L CB 1.904 43.904 42.059 -0.098 0.000 1.243 103 L HN 0.606 nan 8.230 nan 0.000 0.412 104 E N 4.466 124.640 120.200 -0.044 0.000 2.081 104 E HA 0.461 4.810 4.350 -0.000 0.000 0.281 104 E C -1.088 175.432 176.600 -0.134 0.000 0.986 104 E CA -0.495 55.872 56.400 -0.055 0.000 0.796 104 E CB 1.033 30.750 29.700 0.028 0.000 1.085 104 E HN 0.466 nan 8.360 nan 0.000 0.398 105 I N 3.474 123.960 120.570 -0.139 0.000 2.412 105 I HA 0.574 4.744 4.170 -0.000 0.000 0.296 105 I C -0.118 175.930 176.117 -0.116 0.000 0.987 105 I CA -0.501 60.699 61.300 -0.167 0.000 1.180 105 I CB 1.786 39.653 38.000 -0.223 0.000 1.340 105 I HN 0.528 nan 8.210 nan 0.000 0.455 106 A N 4.032 126.809 122.820 -0.072 0.000 2.566 106 A HA 1.021 5.341 4.320 -0.000 0.000 0.292 106 A C -0.340 177.201 177.584 -0.072 0.000 1.112 106 A CA -0.137 51.925 52.037 0.043 0.000 0.707 106 A CB 1.925 21.052 19.000 0.212 0.000 1.302 106 A HN 0.985 nan 8.150 nan 0.000 0.409 107 G N -1.601 107.107 108.800 -0.154 0.000 2.352 107 G HA2 0.611 4.571 3.960 -0.000 0.000 0.283 107 G HA3 0.611 4.571 3.960 -0.000 0.000 0.283 107 G C -0.954 173.686 174.900 -0.433 0.000 1.308 107 G CA 0.577 45.227 45.100 -0.750 0.000 0.892 107 G HN 2.268 nan 8.290 nan 0.000 0.504 108 V N -2.980 116.666 119.914 -0.446 0.000 3.007 108 V HA 0.865 4.985 4.120 -0.000 0.000 0.311 108 V C -0.420 175.616 176.094 -0.097 0.000 1.120 108 V CA -0.930 61.286 62.300 -0.140 0.000 0.980 108 V CB 1.657 33.462 31.823 -0.030 0.000 1.033 108 V HN 0.948 nan 8.190 nan 0.000 0.429 109 Q N 0.951 120.761 119.800 0.016 0.000 2.235 109 Q HA 0.372 4.712 4.340 -0.000 0.000 0.250 109 Q C 1.080 177.112 176.000 0.052 0.000 0.909 109 Q CA 0.002 55.857 55.803 0.086 0.000 0.910 109 Q CB 1.866 30.752 28.738 0.246 0.000 1.223 109 Q HN 0.938 nan 8.270 nan 0.000 0.432 110 T N 1.545 116.123 114.554 0.040 0.000 2.624 110 T HA -0.256 4.094 4.350 -0.000 0.000 0.266 110 T C 1.346 175.977 174.700 -0.115 0.000 1.050 110 T CA 2.114 64.257 62.100 0.072 0.000 1.163 110 T CB -0.064 68.804 68.868 -0.001 0.000 0.861 110 T HN 0.735 nan 8.240 nan 0.000 0.443 111 E N 0.002 119.912 120.200 -0.483 0.000 2.442 111 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 111 E C 1.041 177.307 176.600 -0.557 0.000 1.030 111 E CA 0.468 56.319 56.400 -0.916 0.000 0.869 111 E CB -0.107 28.948 29.700 -1.074 0.000 0.857 111 E HN 0.462 nan 8.360 nan 0.000 0.505 112 F N 0.734 120.617 119.950 -0.112 0.000 2.414 112 F HA 0.154 4.680 4.527 -0.000 0.000 0.215 112 F C 2.500 178.242 175.800 -0.096 0.000 1.071 112 F CA -0.113 57.827 58.000 -0.099 0.000 1.042 112 F CB -1.015 37.906 39.000 -0.131 0.000 1.308 112 F HN -0.039 nan 8.300 nan 0.000 0.639 113 C N 0.433 119.800 119.300 0.112 0.000 2.425 113 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 113 C C 2.783 177.746 174.990 -0.046 0.000 1.280 113 C CA 0.643 59.654 59.018 -0.011 0.000 1.744 113 C CB -0.946 26.744 27.740 -0.082 0.000 1.989 113 C HN 0.371 nan 8.230 nan 0.000 0.491 114 V N 0.832 120.715 119.914 -0.052 0.000 2.273 114 V HA -0.179 3.941 4.120 -0.000 0.000 0.242 114 V C 2.458 178.414 176.094 -0.230 0.000 1.035 114 V CA 2.292 64.506 62.300 -0.144 0.000 1.013 114 V CB -0.780 31.001 31.823 -0.070 0.000 0.652 114 V HN 0.532 nan 8.190 nan 0.000 0.452 115 D N 0.336 120.722 120.400 -0.024 0.000 2.103 115 D HA -0.224 4.416 4.640 -0.000 0.000 0.190 115 D C 2.056 178.294 176.300 -0.103 0.000 0.997 115 D CA 2.443 56.480 54.000 0.063 0.000 0.833 115 D CB -0.051 40.966 40.800 0.363 0.000 0.961 115 D HN 0.453 nan 8.370 nan 0.000 0.447 116 T N -0.120 114.421 114.554 -0.021 0.000 2.635 116 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 116 T C 2.008 176.692 174.700 -0.027 0.000 1.040 116 T CA 2.278 64.375 62.100 -0.005 0.000 1.156 116 T CB -0.804 68.107 68.868 0.072 0.000 0.863 116 T HN 0.210 nan 8.240 nan 0.000 0.430 117 T N 1.758 116.292 114.554 -0.035 0.000 2.867 117 T HA 0.077 4.427 4.350 -0.000 0.000 0.268 117 T C 1.987 176.673 174.700 -0.023 0.000 1.057 117 T CA 0.738 62.854 62.100 0.027 0.000 1.136 117 T CB -0.372 68.461 68.868 -0.059 0.000 0.874 117 T HN 0.326 nan 8.240 nan 0.000 0.466 118 I N 0.108 120.530 120.570 -0.248 0.000 2.202 118 I HA -0.083 4.087 4.170 -0.000 0.000 0.242 118 I C 1.727 177.660 176.117 -0.307 0.000 1.091 118 I CA 0.989 62.075 61.300 -0.356 0.000 1.368 118 I CB -0.160 37.364 38.000 -0.793 0.000 1.058 118 I HN 0.118 nan 8.210 nan 0.000 0.410 122 H N 1.067 120.183 119.070 0.076 0.000 2.326 122 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 122 H C 2.068 177.450 175.328 0.089 0.000 1.081 122 H CA 2.365 58.493 56.048 0.134 0.000 1.334 122 H CB -0.359 29.568 29.762 0.274 0.000 1.385 122 H HN 0.433 nan 8.280 nan 0.000 0.504 123 G N 1.117 109.958 108.800 0.069 0.000 2.450 123 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 123 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 123 G C 1.919 176.747 174.900 -0.119 0.000 1.130 123 G CA 0.618 45.712 45.100 -0.010 0.000 0.760 123 G HN 0.409 nan 8.290 nan 0.000 0.557 124 L N 0.072 121.207 121.223 -0.146 0.000 2.552 124 L HA 0.232 4.572 4.340 -0.000 0.000 0.227 124 L C 2.059 178.765 176.870 -0.273 0.000 1.146 124 L CA 0.534 55.258 54.840 -0.194 0.000 0.858 124 L CB 0.015 41.943 42.059 -0.219 0.000 0.969 124 L HN 0.400 nan 8.230 nan 0.000 0.451 125 G N -1.541 107.105 108.800 -0.257 0.000 2.144 125 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 125 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 125 G C -0.042 174.685 174.900 -0.287 0.000 0.988 125 G CA -0.574 44.350 45.100 -0.292 0.000 0.659 125 G HN 0.207 nan 8.290 nan 0.000 0.522 126 Y N 1.363 121.606 120.300 -0.094 0.000 2.397 126 Y HA 0.466 5.016 4.550 -0.000 0.000 0.335 126 Y C 1.454 177.347 175.900 -0.011 0.000 1.213 126 Y CA 0.603 58.685 58.100 -0.029 0.000 1.391 126 Y CB 0.831 39.302 38.460 0.018 0.000 1.293 126 Y HN 0.045 nan 8.280 nan 0.000 0.557 127 T N 3.205 117.861 114.554 0.170 0.000 2.749 127 T HA 0.299 4.649 4.350 -0.000 0.000 0.295 127 T C -0.531 174.245 174.700 0.126 0.000 0.936 127 T CA -0.454 61.719 62.100 0.121 0.000 1.060 127 T CB -0.376 68.539 68.868 0.077 0.000 0.904 127 T HN 0.584 nan 8.240 nan 0.000 0.500 128 C N 4.962 124.330 119.300 0.115 0.000 2.355 128 C HA 0.758 5.218 4.460 -0.000 0.000 0.332 128 C C 0.310 175.301 174.990 0.002 0.000 1.255 128 C CA -0.931 58.119 59.018 0.054 0.000 1.792 128 C CB -0.257 27.512 27.740 0.047 0.000 2.300 128 C HN 0.799 nan 8.230 nan 0.000 0.515 132 P HA 0.278 nan 4.420 nan 0.000 0.265 132 P C -0.251 177.184 177.300 0.227 0.000 1.187 132 P CA 0.077 63.379 63.100 0.336 0.000 0.766 132 P CB 0.220 32.015 31.700 0.158 0.000 0.820 133 K N -0.391 120.141 120.400 0.221 0.000 3.096 133 K HA -0.137 4.183 4.320 -0.000 0.000 0.266 133 K C 0.418 177.132 176.600 0.190 0.000 1.043 133 K CA 1.648 58.039 56.287 0.174 0.000 0.758 133 K CB -2.838 29.724 32.500 0.103 0.000 1.260 133 K HN 0.700 nan 8.250 nan 0.000 0.481 134 T N -3.934 110.769 114.554 0.248 0.000 3.200 134 T HA 0.232 4.582 4.350 -0.000 0.000 0.284 134 T C 0.381 175.256 174.700 0.291 0.000 1.009 134 T CA 0.074 62.319 62.100 0.242 0.000 0.907 134 T CB 0.326 69.319 68.868 0.209 0.000 1.120 134 T HN 0.328 nan 8.240 nan 0.000 0.534 135 T N -1.161 113.564 114.554 0.286 0.000 2.932 135 T HA 0.765 5.115 4.350 -0.000 0.000 0.289 135 T C -0.624 174.216 174.700 0.234 0.000 1.039 135 T CA -0.656 61.600 62.100 0.260 0.000 1.024 135 T CB 2.175 71.240 68.868 0.330 0.000 1.090 135 T HN 0.175 nan 8.240 nan 0.000 0.496 136 S N 0.310 116.127 115.700 0.196 0.000 2.607 136 S HA 0.806 5.276 4.470 -0.000 0.000 0.273 136 S C -0.870 173.820 174.600 0.150 0.000 1.148 136 S CA -0.315 58.005 58.200 0.200 0.000 0.833 136 S CB 1.828 65.154 63.200 0.210 0.000 1.130 136 S HN 1.255 nan 8.310 nan 0.000 0.470 137 T N 0.933 115.576 114.554 0.149 0.000 2.637 137 T HA 0.635 4.985 4.350 -0.000 0.000 0.303 137 T C -1.829 172.944 174.700 0.122 0.000 1.288 137 T CA -0.557 61.609 62.100 0.111 0.000 1.040 137 T CB 0.484 69.377 68.868 0.042 0.000 1.644 137 T HN 0.592 nan 8.240 nan 0.000 0.480 138 L N 1.591 122.876 121.223 0.103 0.000 2.322 138 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 138 L C -0.473 176.427 176.870 0.049 0.000 1.012 138 L CA -1.249 53.647 54.840 0.093 0.000 0.815 138 L CB 1.254 43.376 42.059 0.103 0.000 1.295 138 L HN 0.598 nan 8.230 nan 0.000 0.438 139 D N 1.007 121.428 120.400 0.034 0.000 2.443 139 D HA 0.002 4.642 4.640 -0.000 0.000 0.239 139 D C 0.537 176.854 176.300 0.028 0.000 1.136 139 D CA 0.417 54.421 54.000 0.007 0.000 0.879 139 D CB 0.574 41.376 40.800 0.004 0.000 1.195 139 D HN 0.670 nan 8.370 nan 0.000 0.443 140 N N 0.740 119.456 118.700 0.026 0.000 2.171 140 N HA 0.146 4.886 4.740 -0.000 0.000 0.212 140 N C 1.083 176.602 175.510 0.016 0.000 1.184 140 N CA -0.008 53.078 53.050 0.059 0.000 0.888 140 N CB 0.897 39.448 38.487 0.106 0.000 1.038 140 N HN 0.470 nan 8.380 nan 0.000 0.517 141 G N 0.891 109.660 108.800 -0.050 0.000 2.241 141 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 141 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 141 G C 0.638 175.336 174.900 -0.337 0.000 0.998 141 G CA 0.529 45.520 45.100 -0.181 0.000 0.621 141 G HN 0.527 nan 8.290 nan 0.000 0.519 142 H N -1.422 117.641 119.070 -0.012 0.000 2.657 142 H HA 0.456 5.012 4.556 -0.000 0.000 0.262 142 H C 0.195 175.498 175.328 -0.041 0.000 0.965 142 H CA 0.702 56.735 56.048 -0.025 0.000 1.184 142 H CB 0.646 30.393 29.762 -0.025 0.000 1.443 142 H HN 0.290 nan 8.280 nan 0.000 0.462 143 L N 1.490 122.756 121.223 0.071 0.000 2.388 143 L HA 0.233 4.573 4.340 -0.000 0.000 0.264 143 L C 0.447 177.298 176.870 -0.032 0.000 0.998 143 L CA -0.742 54.097 54.840 -0.001 0.000 0.817 143 L CB 1.862 43.908 42.059 -0.021 0.000 1.338 143 L HN 0.132 nan 8.230 nan 0.000 0.414 144 T N -0.971 113.543 114.554 -0.066 0.000 2.868 144 T HA 0.461 4.811 4.350 -0.000 0.000 0.292 144 T C 1.351 175.957 174.700 -0.157 0.000 1.028 144 T CA 0.039 62.075 62.100 -0.107 0.000 1.059 144 T CB 0.970 69.757 68.868 -0.134 0.000 0.991 144 T HN 0.681 nan 8.240 nan 0.000 0.531 145 A N 1.887 124.581 122.820 -0.210 0.000 1.927 145 A HA 0.018 4.338 4.320 -0.000 0.000 0.220 145 A C 2.674 180.020 177.584 -0.397 0.000 1.185 145 A CA 2.279 54.159 52.037 -0.262 0.000 0.639 145 A CB -1.612 17.240 19.000 -0.247 0.000 0.820 145 A HN 1.323 nan 8.150 nan 0.000 0.451 146 A N -1.070 121.368 122.820 -0.636 0.000 1.902 146 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 146 A C 2.134 179.594 177.584 -0.207 0.000 1.181 146 A CA 1.696 53.446 52.037 -0.478 0.000 0.623 146 A CB -0.570 18.178 19.000 -0.420 0.000 0.818 146 A HN 0.675 nan 8.150 nan 0.000 0.443 147 Q N -0.547 119.152 119.800 -0.168 0.000 2.050 147 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 147 Q C 2.071 178.040 176.000 -0.052 0.000 0.980 147 Q CA 1.607 57.353 55.803 -0.095 0.000 0.840 147 Q CB -0.352 28.332 28.738 -0.090 0.000 0.898 147 Q HN 0.755 nan 8.270 nan 0.000 0.424 148 I N 0.492 121.028 120.570 -0.057 0.000 2.127 148 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 148 I C 2.232 178.380 176.117 0.052 0.000 1.075 148 I CA 1.259 62.573 61.300 0.024 0.000 1.334 148 I CB -0.333 37.644 38.000 -0.039 0.000 1.040 148 I HN 0.198 nan 8.210 nan 0.000 0.405 149 I N 0.074 120.621 120.570 -0.039 0.000 2.163 149 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 149 I C 2.755 178.826 176.117 -0.077 0.000 1.085 149 I CA 1.330 62.604 61.300 -0.043 0.000 1.347 149 I CB -0.534 37.465 38.000 -0.002 0.000 1.044 149 I HN 0.383 nan 8.210 nan 0.000 0.408 150 Q N 0.572 120.335 119.800 -0.062 0.000 2.061 150 Q HA -0.309 4.031 4.340 -0.000 0.000 0.204 150 Q C 2.178 178.119 176.000 -0.099 0.000 0.984 150 Q CA 2.257 58.013 55.803 -0.077 0.000 0.846 150 Q CB -0.390 28.316 28.738 -0.054 0.000 0.902 150 Q HN 0.605 nan 8.270 nan 0.000 0.421 151 H N -0.788 118.184 119.070 -0.163 0.000 2.321 151 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 151 H C 1.720 176.824 175.328 -0.374 0.000 1.087 151 H CA 2.503 58.416 56.048 -0.225 0.000 1.319 151 H CB -0.197 29.445 29.762 -0.200 0.000 1.379 151 H HN 0.392 nan 8.280 nan 0.000 0.501 152 H N -0.199 118.589 119.070 -0.471 0.000 2.363 152 H HA 0.016 4.572 4.556 -0.000 0.000 0.301 152 H C 2.218 176.734 175.328 -1.354 0.000 1.074 152 H CA 1.455 56.982 56.048 -0.868 0.000 1.354 152 H CB 0.161 29.468 29.762 -0.758 0.000 1.397 152 H HN 0.511 nan 8.280 nan 0.000 0.516 153 E N 0.147 119.825 120.200 -0.869 0.000 2.110 153 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 153 E C 2.361 178.870 176.600 -0.151 0.000 0.988 153 E CA 0.666 56.774 56.400 -0.486 0.000 0.804 153 E CB -0.065 29.564 29.700 -0.118 0.000 0.745 153 E HN 0.488 nan 8.360 nan 0.000 0.458 154 A N 1.302 123.982 122.820 -0.233 0.000 1.908 154 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 154 A C 2.160 179.672 177.584 -0.120 0.000 1.181 154 A CA 1.211 53.158 52.037 -0.151 0.000 0.627 154 A CB -0.616 18.282 19.000 -0.170 0.000 0.818 154 A HN 0.148 nan 8.150 nan 0.000 0.445 155 I N -1.725 118.694 120.570 -0.251 0.000 2.179 155 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 155 I C 2.453 178.689 176.117 0.199 0.000 1.088 155 I CA 1.112 62.352 61.300 -0.101 0.000 1.357 155 I CB -0.423 37.465 38.000 -0.186 0.000 1.051 155 I HN 0.494 nan 8.210 nan 0.000 0.409 156 W N 1.470 122.894 121.300 0.206 0.000 2.388 156 W HA 0.105 4.765 4.660 -0.000 0.000 0.294 156 W C 1.600 178.236 176.519 0.195 0.000 1.212 156 W CA -0.001 57.523 57.345 0.298 0.000 1.271 156 W CB -1.260 28.338 29.460 0.229 0.000 1.126 156 W HN -0.009 nan 8.180 nan 0.000 0.535 157 A N 1.027 124.133 122.820 0.476 0.000 2.540 157 A HA 0.378 4.698 4.320 -0.000 0.000 0.264 157 A C 1.498 179.184 177.584 0.171 0.000 1.080 157 A CA 1.602 53.876 52.037 0.395 0.000 0.776 157 A CB -0.813 18.384 19.000 0.328 0.000 1.011 157 A HN 0.857 nan 8.150 nan 0.000 0.514 158 G N 2.178 111.053 108.800 0.124 0.000 2.358 158 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.224 158 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.224 158 G C 1.362 176.221 174.900 -0.068 0.000 1.073 158 G CA 0.848 45.968 45.100 0.033 0.000 0.635 158 G HN 0.911 nan 8.290 nan 0.000 0.509 159 R N -0.397 120.009 120.500 -0.157 0.000 2.064 159 R HA 0.364 4.704 4.340 -0.000 0.000 0.221 159 R C 2.075 177.897 176.300 -0.796 0.000 1.136 159 R CA 1.730 57.542 56.100 -0.479 0.000 0.980 159 R CB -0.157 29.798 30.300 -0.575 0.000 0.876 159 R HN 0.437 nan 8.270 nan 0.000 0.437 160 F N -0.141 119.704 119.950 -0.176 0.000 2.712 160 F HA 0.279 4.806 4.527 -0.000 0.000 0.297 160 F C -0.057 175.692 175.800 -0.086 0.000 1.114 160 F CA -0.552 57.252 58.000 -0.326 0.000 1.305 160 F CB 0.470 39.340 39.000 -0.216 0.000 1.086 160 F HN -0.013 nan 8.300 nan 0.000 0.599 161 L N -3.508 117.776 121.223 0.102 0.000 2.765 161 L HA 0.767 5.107 4.340 -0.000 0.000 0.263 161 L C -0.763 176.124 176.870 0.028 0.000 1.068 161 L CA -0.905 53.960 54.840 0.042 0.000 0.903 161 L CB 1.396 43.411 42.059 -0.073 0.000 1.512 161 L HN -0.352 nan 8.230 nan 0.000 0.404 162 T N 0.765 115.317 114.554 -0.003 0.000 2.779 162 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 162 T C -0.529 174.168 174.700 -0.005 0.000 0.987 162 T CA 0.059 62.188 62.100 0.048 0.000 0.966 162 T CB 0.423 69.330 68.868 0.065 0.000 0.933 162 T HN 0.348 nan 8.240 nan 0.000 0.442 163 F N 2.648 122.654 119.950 0.094 0.000 2.529 163 F HA 0.265 4.792 4.527 -0.000 0.000 0.365 163 F C 0.886 176.727 175.800 0.068 0.000 1.102 163 F CA -0.550 57.505 58.000 0.092 0.000 1.271 163 F CB 0.282 39.338 39.000 0.093 0.000 1.120 163 F HN 0.295 nan 8.300 nan 0.000 0.579 164 L N 2.207 123.570 121.223 0.233 0.000 2.475 164 L HA 0.318 4.658 4.340 -0.000 0.000 0.253 164 L C 0.350 177.313 176.870 0.155 0.000 1.198 164 L CA -0.565 54.367 54.840 0.154 0.000 0.814 164 L CB 0.522 42.647 42.059 0.109 0.000 1.134 164 L HN 0.520 nan 8.230 nan 0.000 0.478 165 S N 0.192 115.952 115.700 0.101 0.000 2.616 165 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 165 S C 0.408 175.048 174.600 0.067 0.000 1.234 165 S CA -0.788 57.459 58.200 0.077 0.000 1.028 165 S CB 1.550 64.783 63.200 0.055 0.000 0.988 165 S HN 0.489 nan 8.310 nan 0.000 0.522 166 L N 0.000 121.255 121.223 0.053 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 166 L CA 0.000 54.865 54.840 0.042 0.000 0.813 166 L CB 0.000 42.079 42.059 0.033 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502