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 1ufu_1_A DATA FIRST_RESID 2 DATA SEQUENCE HLPKPTLWAE PGSVITQGSP VTLRcQGXXX TQEYRLYREK KTAPWITRIP DATA SEQUENCE QELVKKGQFP IPSITWEHAG RYRcYYGSDT AGRSESSDPL ELVVTGAYIK DATA SEQUENCE PTLSAQPSPV VNSGGNVTLQ cDSQVAFDGF ILcKEXXXXX XXcLNSXXXX DATA SEQUENCE XXSSRAIFSV XXVXXXXXWW YRcYAYDSNS PYEWSLPSDL LELL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.347 175.328 0.032 0.000 0.993 2 H CA 0.000 56.093 56.048 0.075 0.000 1.023 2 H CB 0.000 29.831 29.762 0.114 0.000 1.292 3 L N -0.881 120.415 121.223 0.122 0.000 1.437 3 L HA 0.115 4.452 4.340 -0.006 0.000 0.055 3 L C -2.038 174.863 176.870 0.051 0.000 1.657 3 L CA -0.300 54.582 54.840 0.070 0.000 1.024 3 L CB -0.634 41.484 42.059 0.098 0.000 1.934 3 L HN -0.058 nan 8.230 nan 0.000 0.411 4 P HA 0.021 nan 4.420 nan 0.000 0.261 4 P C -1.106 176.286 177.300 0.153 0.000 1.183 4 P CA 0.352 63.538 63.100 0.145 0.000 0.761 4 P CB 0.167 31.974 31.700 0.179 0.000 0.785 5 K N 4.592 125.052 120.400 0.099 0.000 2.298 5 K HA 0.367 4.684 4.320 -0.006 0.000 0.280 5 K C -2.476 174.245 176.600 0.201 0.000 1.032 5 K CA -1.636 54.709 56.287 0.096 0.000 0.958 5 K CB -0.075 32.462 32.500 0.062 0.000 0.978 5 K HN 0.200 nan 8.250 nan 0.000 0.472 6 P HA 0.118 nan 4.420 nan 0.000 0.274 6 P C -0.939 176.501 177.300 0.233 0.000 1.246 6 P CA -0.524 62.774 63.100 0.330 0.000 0.795 6 P CB 0.852 32.818 31.700 0.445 0.000 1.006 7 T N 1.667 116.375 114.554 0.258 0.000 2.829 7 T HA 0.494 4.840 4.350 -0.006 0.000 0.282 7 T C -0.674 174.172 174.700 0.243 0.000 0.990 7 T CA -0.178 62.078 62.100 0.260 0.000 1.028 7 T CB 0.323 69.382 68.868 0.318 0.000 0.951 7 T HN 0.160 nan 8.240 nan 0.000 0.460 8 L N 5.572 126.900 121.223 0.176 0.000 2.372 8 L HA 0.744 5.080 4.340 -0.006 0.000 0.273 8 L C -1.331 175.604 176.870 0.109 0.000 0.989 8 L CA -0.495 54.357 54.840 0.019 0.000 0.841 8 L CB 0.564 42.592 42.059 -0.051 0.000 1.225 8 L HN 0.840 nan 8.230 nan 0.000 0.414 9 W N 4.848 126.127 121.300 -0.036 0.000 2.929 9 W HA 0.957 5.614 4.660 -0.006 0.000 0.345 9 W C -1.239 175.243 176.519 -0.062 0.000 1.151 9 W CA -0.824 56.494 57.345 -0.044 0.000 1.111 9 W CB 0.903 30.345 29.460 -0.031 0.000 1.449 9 W HN 0.728 nan 8.180 nan 0.000 0.572 10 A N 0.998 123.924 122.820 0.177 0.000 2.330 10 A HA 0.803 5.119 4.320 -0.006 0.000 0.329 10 A C -1.185 176.533 177.584 0.224 0.000 1.135 10 A CA -0.846 51.210 52.037 0.031 0.000 0.817 10 A CB 1.378 20.355 19.000 -0.040 0.000 1.269 10 A HN 0.709 nan 8.150 nan 0.000 0.469 11 E N 1.420 121.672 120.200 0.087 0.000 2.294 11 E HA 0.262 4.609 4.350 -0.006 0.000 0.272 11 E C -2.149 174.461 176.600 0.016 0.000 0.896 11 E CA -1.587 54.885 56.400 0.120 0.000 0.802 11 E CB 2.409 32.234 29.700 0.210 0.000 1.267 11 E HN 0.497 nan 8.360 nan 0.000 0.406 12 P HA -0.051 nan 4.420 nan 0.000 0.221 12 P C 0.348 177.665 177.300 0.028 0.000 1.150 12 P CA 0.677 63.789 63.100 0.020 0.000 0.800 12 P CB 0.684 32.383 31.700 -0.001 0.000 0.787 13 G N -0.863 107.941 108.800 0.006 0.000 2.550 13 G HA2 0.312 4.268 3.960 -0.006 0.000 0.293 13 G HA3 0.312 4.268 3.960 -0.006 0.000 0.293 13 G C 0.086 174.962 174.900 -0.041 0.000 1.402 13 G CA 0.197 45.301 45.100 0.006 0.000 0.784 13 G HN -0.044 nan 8.290 nan 0.000 0.482 14 S N -1.618 114.053 115.700 -0.048 0.000 2.593 14 S HA 0.273 4.739 4.470 -0.006 0.000 0.217 14 S C 0.327 174.819 174.600 -0.179 0.000 0.966 14 S CA 0.081 58.215 58.200 -0.111 0.000 0.914 14 S CB 0.255 63.405 63.200 -0.082 0.000 0.776 14 S HN 0.665 nan 8.310 nan 0.000 0.523 15 V N 3.503 123.330 119.914 -0.146 0.000 2.326 15 V HA 0.484 4.601 4.120 -0.006 0.000 0.281 15 V C -0.839 175.168 176.094 -0.144 0.000 1.015 15 V CA -0.709 61.470 62.300 -0.203 0.000 0.823 15 V CB 1.057 32.808 31.823 -0.120 0.000 1.009 15 V HN 0.377 nan 8.190 nan 0.000 0.436 16 I N 4.040 124.493 120.570 -0.195 0.000 2.433 16 I HA 0.402 4.569 4.170 -0.006 0.000 0.292 16 I C 0.708 176.724 176.117 -0.169 0.000 1.001 16 I CA -0.319 60.877 61.300 -0.173 0.000 1.119 16 I CB 2.203 40.065 38.000 -0.230 0.000 1.289 16 I HN 0.651 nan 8.210 nan 0.000 0.438 17 T N 2.866 117.349 114.554 -0.118 0.000 2.907 17 T HA 0.156 4.503 4.350 -0.006 0.000 0.298 17 T C 0.342 174.915 174.700 -0.212 0.000 1.017 17 T CA -0.632 61.403 62.100 -0.108 0.000 1.118 17 T CB 1.209 70.057 68.868 -0.034 0.000 0.948 17 T HN 0.508 nan 8.240 nan 0.000 0.531 18 Q N 1.154 120.779 119.800 -0.292 0.000 2.398 18 Q HA 0.060 4.397 4.340 -0.006 0.000 0.329 18 Q C 1.530 177.333 176.000 -0.329 0.000 1.079 18 Q CA 2.039 57.554 55.803 -0.480 0.000 1.041 18 Q CB -0.248 28.124 28.738 -0.609 0.000 1.084 18 Q HN 1.364 nan 8.270 nan 0.000 0.386 19 G N 3.024 111.608 108.800 -0.360 0.000 2.176 19 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.253 19 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.253 19 G C 0.080 174.850 174.900 -0.216 0.000 0.979 19 G CA 0.353 45.298 45.100 -0.258 0.000 0.641 19 G HN 0.619 nan 8.290 nan 0.000 0.530 20 S N 2.234 117.798 115.700 -0.226 0.000 2.672 20 S HA 0.704 5.171 4.470 -0.006 0.000 0.276 20 S C -1.938 172.531 174.600 -0.218 0.000 1.207 20 S CA -0.780 57.309 58.200 -0.184 0.000 1.002 20 S CB 2.264 65.373 63.200 -0.150 0.000 0.998 20 S HN 0.376 nan 8.310 nan 0.000 0.542 21 P HA 0.498 nan 4.420 nan 0.000 0.278 21 P C -1.163 176.023 177.300 -0.190 0.000 1.258 21 P CA -0.377 62.610 63.100 -0.188 0.000 0.811 21 P CB 1.104 32.724 31.700 -0.133 0.000 1.063 22 V N 0.521 120.308 119.914 -0.211 0.000 3.036 22 V HA 0.375 4.492 4.120 -0.006 0.000 0.288 22 V C -1.482 174.499 176.094 -0.187 0.000 1.407 22 V CA -0.180 62.001 62.300 -0.198 0.000 0.983 22 V CB 2.382 34.050 31.823 -0.258 0.000 1.128 22 V HN 0.608 nan 8.190 nan 0.000 0.439 23 T N 7.369 121.843 114.554 -0.134 0.000 2.847 23 T HA 0.566 4.912 4.350 -0.006 0.000 0.291 23 T C -0.517 174.097 174.700 -0.144 0.000 0.998 23 T CA -0.307 61.731 62.100 -0.103 0.000 0.967 23 T CB 0.909 69.736 68.868 -0.068 0.000 0.954 23 T HN 0.587 nan 8.240 nan 0.000 0.441 24 L N 3.889 125.036 121.223 -0.128 0.000 2.371 24 L HA 0.595 4.931 4.340 -0.006 0.000 0.272 24 L C 0.669 177.345 176.870 -0.323 0.000 1.124 24 L CA -0.617 54.077 54.840 -0.244 0.000 0.816 24 L CB 0.562 42.499 42.059 -0.203 0.000 1.129 24 L HN 0.374 nan 8.230 nan 0.000 0.448 25 R N 1.755 121.809 120.500 -0.744 0.000 2.686 25 R HA 0.534 4.871 4.340 -0.006 0.000 0.283 25 R C -1.563 174.118 176.300 -1.031 0.000 0.978 25 R CA -0.592 54.918 56.100 -0.983 0.000 0.897 25 R CB 2.289 31.652 30.300 -1.562 0.000 1.192 25 R HN 0.593 nan 8.270 nan 0.000 0.457 26 c N 2.425 120.638 118.600 -0.645 0.000 2.408 26 c HA 0.446 5.013 4.570 -0.006 0.000 0.321 26 c C -0.623 173.313 174.090 -0.257 0.000 1.245 26 c CA -0.222 55.883 56.329 -0.374 0.000 1.523 26 c CB 1.343 43.734 42.510 -0.199 0.000 2.178 26 c HN 0.893 nan 8.230 nan 0.000 0.488 27 Q N 3.714 123.597 119.800 0.139 0.000 2.372 27 Q HA 0.728 5.065 4.340 -0.006 0.000 0.273 27 Q C -0.515 175.691 176.000 0.342 0.000 1.078 27 Q CA -0.297 55.679 55.803 0.288 0.000 0.806 27 Q CB 2.147 31.119 28.738 0.389 0.000 1.332 27 Q HN 0.995 nan 8.270 nan 0.000 0.435 33 Q N -0.237 119.368 119.800 -0.325 0.000 2.353 33 Q HA 0.201 4.538 4.340 -0.006 0.000 0.226 33 Q C -0.162 175.784 176.000 -0.090 0.000 0.741 33 Q CA 0.037 55.774 55.803 -0.110 0.000 0.934 33 Q CB 0.840 29.549 28.738 -0.047 0.000 1.292 33 Q HN 0.196 nan 8.270 nan 0.000 0.481 34 E N 1.265 121.372 120.200 -0.155 0.000 2.110 34 E HA 0.092 4.438 4.350 -0.006 0.000 0.300 34 E C -1.389 175.193 176.600 -0.029 0.000 1.278 34 E CA -0.061 56.325 56.400 -0.024 0.000 1.365 34 E CB -0.623 29.109 29.700 0.053 0.000 1.283 34 E HN 0.031 nan 8.360 nan 0.000 0.490 35 Y N 1.502 121.863 120.300 0.102 0.000 2.316 35 Y HA 0.378 4.925 4.550 -0.005 0.000 0.331 35 Y C 0.715 176.655 175.900 0.068 0.000 1.083 35 Y CA -0.269 57.907 58.100 0.128 0.000 1.206 35 Y CB 1.053 39.637 38.460 0.207 0.000 1.195 35 Y HN 0.072 nan 8.280 nan 0.000 0.497 36 R N 3.192 123.699 120.500 0.012 0.000 2.532 36 R HA 0.490 4.826 4.340 -0.006 0.000 0.297 36 R C -1.779 174.323 176.300 -0.329 0.000 0.984 36 R CA -1.101 54.866 56.100 -0.221 0.000 0.884 36 R CB 2.004 31.959 30.300 -0.576 0.000 1.182 36 R HN 0.504 nan 8.270 nan 0.000 0.442 37 L N 4.200 125.215 121.223 -0.346 0.000 2.334 37 L HA 0.618 4.954 4.340 -0.006 0.000 0.273 37 L C -1.493 175.254 176.870 -0.206 0.000 1.013 37 L CA -0.600 53.948 54.840 -0.487 0.000 0.816 37 L CB 1.394 42.793 42.059 -1.100 0.000 1.278 37 L HN 0.603 nan 8.230 nan 0.000 0.431 38 Y N 1.963 122.116 120.300 -0.245 0.000 2.565 38 Y HA 0.578 5.125 4.550 -0.005 0.000 0.330 38 Y C -1.262 174.482 175.900 -0.261 0.000 1.150 38 Y CA -1.315 56.651 58.100 -0.224 0.000 1.055 38 Y CB 0.827 39.199 38.460 -0.147 0.000 1.337 38 Y HN 0.785 nan 8.280 nan 0.000 0.457 39 R N 2.713 123.048 120.500 -0.275 0.000 2.486 39 R HA 0.421 4.758 4.340 -0.006 0.000 0.286 39 R C -0.614 175.602 176.300 -0.139 0.000 0.999 39 R CA -0.445 55.310 56.100 -0.575 0.000 0.993 39 R CB 1.093 30.887 30.300 -0.843 0.000 1.084 39 R HN 0.941 nan 8.270 nan 0.000 0.487 40 E N 2.325 122.429 120.200 -0.160 0.000 2.369 40 E HA 0.025 4.371 4.350 -0.006 0.000 0.255 40 E C 0.070 176.662 176.600 -0.013 0.000 1.172 40 E CA -0.642 55.764 56.400 0.011 0.000 0.932 40 E CB 0.585 30.286 29.700 0.003 0.000 1.040 40 E HN 0.574 nan 8.360 nan 0.000 0.454 41 K N -0.435 119.979 120.400 0.024 0.000 3.540 41 K HA -0.298 4.018 4.320 -0.006 0.000 0.286 41 K C 0.177 176.782 176.600 0.009 0.000 0.967 41 K CA 1.979 58.278 56.287 0.021 0.000 1.143 41 K CB -1.064 31.461 32.500 0.042 0.000 1.508 41 K HN 0.591 nan 8.250 nan 0.000 0.425 42 K N 1.630 122.022 120.400 -0.013 0.000 2.615 42 K HA 0.159 4.476 4.320 -0.006 0.000 0.249 42 K C -0.906 175.666 176.600 -0.046 0.000 0.977 42 K CA -0.010 56.268 56.287 -0.015 0.000 0.833 42 K CB 1.371 33.877 32.500 0.010 0.000 1.208 42 K HN 0.113 nan 8.250 nan 0.000 0.443 43 T N 0.869 115.400 114.554 -0.039 0.000 2.908 43 T HA 0.249 4.595 4.350 -0.006 0.000 0.301 43 T C 0.350 175.011 174.700 -0.065 0.000 1.019 43 T CA -0.592 61.473 62.100 -0.059 0.000 1.152 43 T CB 1.038 69.877 68.868 -0.047 0.000 0.966 43 T HN 0.518 nan 8.240 nan 0.000 0.540 44 A N 5.052 127.800 122.820 -0.120 0.000 2.412 44 A HA 0.592 4.908 4.320 -0.006 0.000 0.334 44 A C -1.324 176.148 177.584 -0.187 0.000 1.419 44 A CA -1.878 50.095 52.037 -0.107 0.000 0.930 44 A CB 0.445 19.370 19.000 -0.125 0.000 1.149 44 A HN 0.622 nan 8.150 nan 0.000 0.515 45 P HA -0.210 nan 4.420 nan 0.000 0.216 45 P C 1.651 178.944 177.300 -0.012 0.000 1.150 45 P CA 1.468 64.548 63.100 -0.033 0.000 0.843 45 P CB -0.136 31.579 31.700 0.025 0.000 0.787 46 W N 0.330 121.595 121.300 -0.057 0.000 2.336 46 W HA -0.170 4.487 4.660 -0.005 0.000 0.277 46 W C 1.158 177.704 176.519 0.045 0.000 1.211 46 W CA 0.777 58.102 57.345 -0.034 0.000 1.187 46 W CB -1.509 27.848 29.460 -0.173 0.000 1.132 46 W HN 0.004 nan 8.180 nan 0.000 0.562 47 I N 1.977 122.200 120.570 -0.580 0.000 2.584 47 I HA -0.171 3.996 4.170 -0.006 0.000 0.255 47 I C 2.386 178.411 176.117 -0.153 0.000 1.145 47 I CA 1.838 62.783 61.300 -0.591 0.000 1.462 47 I CB -0.848 36.689 38.000 -0.771 0.000 1.102 47 I HN -0.070 nan 8.210 nan 0.000 0.433 48 T N -1.556 112.933 114.554 -0.109 0.000 3.380 48 T HA 0.140 4.487 4.350 -0.006 0.000 0.250 48 T C 1.314 176.017 174.700 0.005 0.000 1.082 48 T CA 0.125 62.202 62.100 -0.038 0.000 0.968 48 T CB -0.279 68.566 68.868 -0.039 0.000 1.027 48 T HN 0.299 nan 8.240 nan 0.000 0.575 49 R N -0.299 120.224 120.500 0.037 0.000 2.521 49 R HA 0.346 4.683 4.340 -0.006 0.000 0.289 49 R C -0.151 176.184 176.300 0.057 0.000 0.936 49 R CA -0.485 55.651 56.100 0.059 0.000 1.089 49 R CB 0.551 30.911 30.300 0.100 0.000 1.348 49 R HN 0.348 nan 8.270 nan 0.000 0.536 50 I N 3.709 124.312 120.570 0.055 0.000 2.587 50 I HA 0.095 4.261 4.170 -0.006 0.000 0.284 50 I C -1.985 174.104 176.117 -0.047 0.000 1.134 50 I CA -2.420 58.889 61.300 0.016 0.000 1.410 50 I CB 0.156 38.155 38.000 -0.002 0.000 1.392 50 I HN -0.215 nan 8.210 nan 0.000 0.545 51 P HA -0.048 nan 4.420 nan 0.000 0.264 51 P C 0.553 177.794 177.300 -0.098 0.000 1.179 51 P CA 0.039 63.101 63.100 -0.063 0.000 0.763 51 P CB 0.562 32.224 31.700 -0.063 0.000 0.806 52 Q N 2.230 121.989 119.800 -0.068 0.000 2.224 52 Q HA -0.184 4.153 4.340 -0.006 0.000 0.203 52 Q C 1.562 177.515 176.000 -0.079 0.000 0.970 52 Q CA 1.633 57.395 55.803 -0.067 0.000 0.865 52 Q CB -0.410 28.308 28.738 -0.034 0.000 0.922 52 Q HN 0.357 nan 8.270 nan 0.000 0.445 53 E N -0.173 119.984 120.200 -0.073 0.000 2.118 53 E HA -0.158 4.189 4.350 -0.006 0.000 0.195 53 E C 1.879 178.416 176.600 -0.106 0.000 0.992 53 E CA 0.951 57.310 56.400 -0.069 0.000 0.804 53 E CB -0.123 29.543 29.700 -0.056 0.000 0.741 53 E HN 0.425 nan 8.360 nan 0.000 0.458 54 L N -0.026 121.102 121.223 -0.157 0.000 2.095 54 L HA -0.098 4.239 4.340 -0.006 0.000 0.204 54 L C 2.498 179.143 176.870 -0.376 0.000 1.080 54 L CA 0.432 55.127 54.840 -0.242 0.000 0.759 54 L CB -0.359 41.542 42.059 -0.263 0.000 0.914 54 L HN -0.033 nan 8.230 nan 0.000 0.439 55 V N 0.295 119.958 119.914 -0.418 0.000 2.380 55 V HA -0.331 3.786 4.120 -0.006 0.000 0.251 55 V C 2.375 178.394 176.094 -0.126 0.000 1.063 55 V CA 1.833 63.853 62.300 -0.467 0.000 1.055 55 V CB -0.692 30.993 31.823 -0.231 0.000 0.657 55 V HN 0.440 nan 8.190 nan 0.000 0.455 56 K N -0.108 120.263 120.400 -0.048 0.000 2.211 56 K HA -0.101 4.216 4.320 -0.006 0.000 0.203 56 K C 1.856 178.524 176.600 0.112 0.000 1.050 56 K CA 0.967 57.299 56.287 0.076 0.000 0.945 56 K CB -0.125 32.388 32.500 0.021 0.000 0.732 56 K HN 0.377 nan 8.250 nan 0.000 0.451 57 K N -0.178 120.191 120.400 -0.052 0.000 2.410 57 K HA 0.059 4.376 4.320 -0.006 0.000 0.200 57 K C 0.365 176.793 176.600 -0.287 0.000 1.023 57 K CA 0.355 56.585 56.287 -0.094 0.000 1.149 57 K CB 0.811 33.253 32.500 -0.097 0.000 0.859 57 K HN 0.319 nan 8.250 nan 0.000 0.514 58 G N 2.103 110.602 108.800 -0.502 0.000 2.198 58 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.260 58 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.260 58 G C -0.325 174.375 174.900 -0.333 0.000 1.025 58 G CA 0.194 44.859 45.100 -0.726 0.000 0.769 58 G HN 0.396 nan 8.290 nan 0.000 0.507 59 Q N -0.986 118.539 119.800 -0.459 0.000 2.333 59 Q HA 0.643 4.979 4.340 -0.006 0.000 0.265 59 Q C -0.925 174.748 176.000 -0.544 0.000 0.989 59 Q CA -0.635 54.975 55.803 -0.321 0.000 0.842 59 Q CB 1.003 29.603 28.738 -0.230 0.000 1.262 59 Q HN 0.249 nan 8.270 nan 0.000 0.451 60 F N 3.817 123.713 119.950 -0.089 0.000 2.564 60 F HA 0.311 4.834 4.527 -0.006 0.000 0.361 60 F C -2.171 173.699 175.800 0.116 0.000 1.161 60 F CA -2.343 55.693 58.000 0.059 0.000 1.198 60 F CB 0.991 40.041 39.000 0.083 0.000 1.424 60 F HN 0.280 nan 8.300 nan 0.000 0.517 61 P HA 0.338 nan 4.420 nan 0.000 0.279 61 P C -0.376 176.924 177.300 -0.001 0.000 1.239 61 P CA -0.099 63.017 63.100 0.027 0.000 0.789 61 P CB 2.212 33.898 31.700 -0.023 0.000 0.933 62 I N 5.006 125.478 120.570 -0.164 0.000 2.420 62 I HA 0.200 4.367 4.170 -0.006 0.000 0.282 62 I C -1.700 174.266 176.117 -0.251 0.000 1.019 62 I CA -2.476 58.647 61.300 -0.295 0.000 1.130 62 I CB 2.248 39.883 38.000 -0.609 0.000 1.262 62 I HN 0.126 nan 8.210 nan 0.000 0.454 63 P HA -0.096 nan 4.420 nan 0.000 0.220 63 P C 0.235 177.421 177.300 -0.190 0.000 1.148 63 P CA 0.936 63.946 63.100 -0.149 0.000 0.803 63 P CB 0.315 31.958 31.700 -0.096 0.000 0.782 64 S N -0.876 114.666 115.700 -0.262 0.000 2.609 64 S HA 0.296 4.763 4.470 -0.006 0.000 0.250 64 S C -0.723 173.602 174.600 -0.458 0.000 1.112 64 S CA -0.786 57.240 58.200 -0.290 0.000 1.102 64 S CB -0.346 62.732 63.200 -0.203 0.000 1.124 64 S HN -0.109 nan 8.310 nan 0.000 0.460 65 I N 5.410 125.660 120.570 -0.534 0.000 2.556 65 I HA 0.295 4.462 4.170 -0.006 0.000 0.284 65 I C 0.837 176.581 176.117 -0.622 0.000 1.114 65 I CA 0.564 61.422 61.300 -0.737 0.000 1.418 65 I CB 0.978 38.621 38.000 -0.595 0.000 1.394 65 I HN 0.818 nan 8.210 nan 0.000 0.552 66 T N 2.064 116.273 114.554 -0.574 0.000 2.927 66 T HA 0.298 4.644 4.350 -0.006 0.000 0.286 66 T C 0.423 174.949 174.700 -0.290 0.000 1.040 66 T CA -0.649 61.205 62.100 -0.410 0.000 1.010 66 T CB 0.833 69.644 68.868 -0.096 0.000 1.177 66 T HN 0.637 nan 8.240 nan 0.000 0.546 67 W N -0.313 121.007 121.300 0.033 0.000 2.611 67 W HA 0.178 4.834 4.660 -0.007 0.000 0.251 67 W C 2.215 178.787 176.519 0.088 0.000 1.265 67 W CA 0.265 57.636 57.345 0.043 0.000 1.295 67 W CB -0.355 29.125 29.460 0.033 0.000 1.129 67 W HN 0.803 nan 8.180 nan 0.000 0.630 68 E N -0.494 119.866 120.200 0.268 0.000 2.158 68 E HA -0.130 4.217 4.350 -0.006 0.000 0.191 68 E C 1.788 178.479 176.600 0.151 0.000 0.982 68 E CA 0.963 57.482 56.400 0.199 0.000 0.823 68 E CB -0.254 29.530 29.700 0.140 0.000 0.766 68 E HN 0.389 nan 8.360 nan 0.000 0.468 69 H N -0.385 118.690 119.070 0.008 0.000 2.546 69 H HA 0.166 4.719 4.556 -0.006 0.000 0.277 69 H C 0.361 175.745 175.328 0.093 0.000 1.004 69 H CA 0.237 56.262 56.048 -0.038 0.000 1.231 69 H CB 0.046 29.561 29.762 -0.412 0.000 1.382 69 H HN 0.106 nan 8.280 nan 0.000 0.580 70 A N 1.331 124.266 122.820 0.191 0.000 2.511 70 A HA 0.460 4.776 4.320 -0.006 0.000 0.242 70 A C 0.966 178.645 177.584 0.158 0.000 1.069 70 A CA 0.782 52.912 52.037 0.154 0.000 0.763 70 A CB 0.140 19.266 19.000 0.211 0.000 1.001 70 A HN 0.507 nan 8.150 nan 0.000 0.498 71 G N 0.971 109.736 108.800 -0.058 0.000 2.337 71 G HA2 0.378 4.335 3.960 -0.006 0.000 0.298 71 G HA3 0.378 4.335 3.960 -0.006 0.000 0.298 71 G C -1.084 173.569 174.900 -0.412 0.000 1.335 71 G CA -1.056 43.830 45.100 -0.357 0.000 0.875 71 G HN 0.776 nan 8.290 nan 0.000 0.579 72 R N 0.108 120.325 120.500 -0.470 0.000 2.207 72 R HA 0.555 4.892 4.340 -0.006 0.000 0.334 72 R C -1.171 174.965 176.300 -0.273 0.000 1.013 72 R CA -0.369 55.569 56.100 -0.271 0.000 0.858 72 R CB 0.564 30.744 30.300 -0.200 0.000 1.094 72 R HN 0.458 nan 8.270 nan 0.000 0.457 73 Y N 2.009 122.169 120.300 -0.232 0.000 2.409 73 Y HA 0.481 5.028 4.550 -0.006 0.000 0.339 73 Y C 0.377 176.066 175.900 -0.352 0.000 1.033 73 Y CA -0.772 57.155 58.100 -0.289 0.000 1.094 73 Y CB 1.722 40.048 38.460 -0.222 0.000 1.210 73 Y HN 0.310 nan 8.280 nan 0.000 0.456 74 R N 1.052 121.270 120.500 -0.471 0.000 2.807 74 R HA 0.761 5.097 4.340 -0.006 0.000 0.276 74 R C -1.444 174.586 176.300 -0.450 0.000 0.979 74 R CA -0.706 55.128 56.100 -0.444 0.000 0.928 74 R CB 2.236 32.227 30.300 -0.514 0.000 1.191 74 R HN 0.830 nan 8.270 nan 0.000 0.471 75 c N 2.245 120.745 118.600 -0.167 0.000 2.848 75 c HA 0.907 5.474 4.570 -0.006 0.000 0.317 75 c C -1.727 172.461 174.090 0.163 0.000 1.260 75 c CA -0.555 55.724 56.329 -0.083 0.000 1.656 75 c CB 1.275 43.718 42.510 -0.112 0.000 2.174 75 c HN 0.881 nan 8.230 nan 0.000 0.479 76 Y N 1.265 121.639 120.300 0.123 0.000 2.687 76 Y HA 0.619 5.165 4.550 -0.006 0.000 0.338 76 Y C -1.699 174.281 175.900 0.132 0.000 1.189 76 Y CA -1.462 56.683 58.100 0.075 0.000 1.097 76 Y CB 0.080 38.550 38.460 0.017 0.000 1.342 76 Y HN 0.921 nan 8.280 nan 0.000 0.461 77 Y N 0.951 121.403 120.300 0.255 0.000 2.509 77 Y HA 0.998 5.544 4.550 -0.006 0.000 0.341 77 Y C 0.382 176.394 175.900 0.186 0.000 1.038 77 Y CA -1.080 57.037 58.100 0.027 0.000 1.089 77 Y CB 1.633 39.893 38.460 -0.334 0.000 1.241 77 Y HN 1.623 nan 8.280 nan 0.000 0.468 78 G N 1.071 110.061 108.800 0.317 0.000 2.500 78 G HA2 0.351 4.307 3.960 -0.006 0.000 0.209 78 G HA3 0.351 4.307 3.960 -0.006 0.000 0.209 78 G C -0.843 174.218 174.900 0.268 0.000 1.283 78 G CA -0.445 44.850 45.100 0.326 0.000 0.960 78 G HN 1.713 nan 8.290 nan 0.000 0.528 79 S N -1.545 114.268 115.700 0.188 0.000 2.685 79 S HA 0.714 5.181 4.470 -0.006 0.000 0.282 79 S C 0.340 174.966 174.600 0.044 0.000 1.159 79 S CA 0.452 58.729 58.200 0.128 0.000 0.833 79 S CB 2.169 65.420 63.200 0.086 0.000 1.151 79 S HN 0.590 nan 8.310 nan 0.000 0.485 80 D N 1.375 121.784 120.400 0.015 0.000 2.078 80 D HA -0.052 4.585 4.640 -0.006 0.000 0.193 80 D C 1.834 178.112 176.300 -0.037 0.000 0.990 80 D CA 1.949 55.929 54.000 -0.032 0.000 0.827 80 D CB -0.628 40.152 40.800 -0.033 0.000 0.975 80 D HN 0.641 nan 8.370 nan 0.000 0.451 81 T N 0.177 114.717 114.554 -0.023 0.000 2.652 81 T HA -0.126 4.221 4.350 -0.006 0.000 0.267 81 T C 1.678 176.348 174.700 -0.050 0.000 1.039 81 T CA 1.867 63.949 62.100 -0.030 0.000 1.153 81 T CB -0.224 68.635 68.868 -0.015 0.000 0.863 81 T HN 0.192 nan 8.240 nan 0.000 0.428 82 A N 0.061 122.852 122.820 -0.049 0.000 2.251 82 A HA 0.558 4.874 4.320 -0.006 0.000 0.209 82 A C 1.084 178.522 177.584 -0.243 0.000 1.187 82 A CA 0.671 52.644 52.037 -0.107 0.000 0.823 82 A CB -0.463 18.509 19.000 -0.047 0.000 0.846 82 A HN 0.893 nan 8.150 nan 0.000 0.486 83 G N -0.254 108.453 108.800 -0.155 0.000 2.784 83 G HA2 0.154 4.111 3.960 -0.006 0.000 0.686 83 G HA3 0.154 4.111 3.960 -0.006 0.000 0.686 83 G C -0.552 174.336 174.900 -0.020 0.000 1.156 83 G CA -0.361 44.636 45.100 -0.171 0.000 0.757 83 G HN 1.195 nan 8.290 nan 0.000 0.642 84 R N -0.243 120.246 120.500 -0.019 0.000 2.905 84 R HA 0.887 5.224 4.340 -0.006 0.000 0.260 84 R C 0.641 176.855 176.300 -0.143 0.000 1.086 84 R CA -0.226 55.867 56.100 -0.012 0.000 0.978 84 R CB 1.273 31.523 30.300 -0.083 0.000 1.215 84 R HN 1.331 nan 8.270 nan 0.000 0.480 85 S N -0.330 115.179 115.700 -0.318 0.000 2.690 85 S HA 0.321 4.788 4.470 -0.006 0.000 0.285 85 S C -0.158 174.292 174.600 -0.250 0.000 1.135 85 S CA -0.896 57.086 58.200 -0.363 0.000 1.020 85 S CB 0.705 63.449 63.200 -0.760 0.000 1.159 85 S HN 0.675 nan 8.310 nan 0.000 0.534 86 E N 0.478 120.584 120.200 -0.157 0.000 2.314 86 E HA 0.451 4.798 4.350 -0.006 0.000 0.262 86 E C -0.261 176.325 176.600 -0.024 0.000 1.093 86 E CA -0.582 55.760 56.400 -0.098 0.000 0.908 86 E CB 0.822 30.497 29.700 -0.041 0.000 1.091 86 E HN 0.511 nan 8.360 nan 0.000 0.425 87 S N 0.688 116.406 115.700 0.029 0.000 2.600 87 S HA 0.111 4.577 4.470 -0.006 0.000 0.265 87 S C 0.022 174.678 174.600 0.093 0.000 1.325 87 S CA -0.687 57.604 58.200 0.151 0.000 1.002 87 S CB 0.678 63.995 63.200 0.195 0.000 0.921 87 S HN 0.554 nan 8.310 nan 0.000 0.554 88 S N 0.985 116.737 115.700 0.088 0.000 2.632 88 S HA 0.286 4.753 4.470 -0.006 0.000 0.271 88 S C -0.706 173.917 174.600 0.039 0.000 1.260 88 S CA -1.012 57.230 58.200 0.070 0.000 1.010 88 S CB 0.303 63.549 63.200 0.077 0.000 0.965 88 S HN 0.559 nan 8.310 nan 0.000 0.534 89 D N 3.774 124.204 120.400 0.050 0.000 2.472 89 D HA 0.155 4.792 4.640 -0.006 0.000 0.248 89 D C -1.816 174.498 176.300 0.023 0.000 1.174 89 D CA -0.641 53.383 54.000 0.040 0.000 0.883 89 D CB 0.147 40.978 40.800 0.051 0.000 1.149 89 D HN 0.434 nan 8.370 nan 0.000 0.488 90 P HA -0.107 nan 4.420 nan 0.000 0.264 90 P C -0.464 176.835 177.300 -0.002 0.000 1.173 90 P CA -0.247 62.844 63.100 -0.015 0.000 0.761 90 P CB 0.608 32.304 31.700 -0.006 0.000 0.794 91 L N 2.863 124.077 121.223 -0.015 0.000 2.341 91 L HA 0.365 4.702 4.340 -0.006 0.000 0.278 91 L C -0.112 176.738 176.870 -0.032 0.000 1.005 91 L CA -0.297 54.533 54.840 -0.016 0.000 0.818 91 L CB 1.405 43.440 42.059 -0.040 0.000 1.259 91 L HN 0.289 nan 8.230 nan 0.000 0.418 92 E N 5.466 125.628 120.200 -0.063 0.000 2.028 92 E HA 0.225 4.571 4.350 -0.006 0.000 0.266 92 E C -1.025 175.459 176.600 -0.194 0.000 0.962 92 E CA -0.832 55.479 56.400 -0.148 0.000 0.784 92 E CB 1.412 31.062 29.700 -0.083 0.000 1.114 92 E HN 0.394 nan 8.360 nan 0.000 0.414 93 L N 4.656 125.759 121.223 -0.200 0.000 2.385 93 L HA 0.117 4.454 4.340 -0.006 0.000 0.281 93 L C -0.841 175.861 176.870 -0.280 0.000 1.106 93 L CA -0.131 54.562 54.840 -0.245 0.000 0.856 93 L CB 0.633 42.525 42.059 -0.279 0.000 1.186 93 L HN 0.194 nan 8.230 nan 0.000 0.453 94 V N 5.998 125.679 119.914 -0.389 0.000 2.483 94 V HA 0.502 4.619 4.120 -0.006 0.000 0.295 94 V C -0.150 175.679 176.094 -0.441 0.000 1.035 94 V CA -0.772 61.185 62.300 -0.570 0.000 0.896 94 V CB 1.807 32.901 31.823 -1.215 0.000 0.986 94 V HN 0.454 nan 8.190 nan 0.000 0.447 95 V N 3.903 123.626 119.914 -0.317 0.000 2.417 95 V HA 0.588 4.705 4.120 -0.006 0.000 0.291 95 V C 0.356 176.399 176.094 -0.084 0.000 1.024 95 V CA -0.336 61.828 62.300 -0.226 0.000 0.861 95 V CB 1.896 33.592 31.823 -0.212 0.000 0.985 95 V HN 1.068 nan 8.190 nan 0.000 0.436 96 T N 0.504 115.027 114.554 -0.052 0.000 2.950 96 T HA 0.763 5.110 4.350 -0.006 0.000 0.288 96 T C 0.740 175.558 174.700 0.198 0.000 1.035 96 T CA 0.076 62.276 62.100 0.166 0.000 1.028 96 T CB 1.812 70.822 68.868 0.237 0.000 1.109 96 T HN 1.735 nan 8.240 nan 0.000 0.514 97 G N -0.491 108.487 108.800 0.296 0.000 2.175 97 G HA2 0.011 3.968 3.960 -0.006 0.000 0.182 97 G HA3 0.011 3.968 3.960 -0.006 0.000 0.182 97 G C 0.819 175.879 174.900 0.266 0.000 1.003 97 G CA 0.094 45.344 45.100 0.251 0.000 0.666 97 G HN 1.342 nan 8.290 nan 0.000 0.506 98 A N -1.100 121.790 122.820 0.116 0.000 2.123 98 A HA 0.651 4.967 4.320 -0.006 0.000 0.214 98 A C 1.217 178.299 177.584 -0.836 0.000 1.152 98 A CA 1.717 53.432 52.037 -0.537 0.000 0.728 98 A CB -0.071 18.246 19.000 -1.139 0.000 0.814 98 A HN 0.729 nan 8.150 nan 0.000 0.464 99 Y N -1.226 119.173 120.300 0.164 0.000 2.380 99 Y HA 0.534 5.080 4.550 -0.007 0.000 0.135 99 Y C 0.164 176.141 175.900 0.129 0.000 1.656 99 Y CA -1.060 57.133 58.100 0.156 0.000 1.574 99 Y CB 0.395 38.974 38.460 0.199 0.000 1.137 99 Y HN 0.100 nan 8.280 nan 0.000 0.310 100 I N 0.682 121.429 120.570 0.294 0.000 2.545 100 I HA 0.388 4.554 4.170 -0.006 0.000 0.292 100 I C -1.048 175.116 176.117 0.077 0.000 1.040 100 I CA -1.727 59.675 61.300 0.170 0.000 1.068 100 I CB 1.560 39.683 38.000 0.206 0.000 1.251 100 I HN 0.545 nan 8.210 nan 0.000 0.424 101 K N 6.031 126.465 120.400 0.057 0.000 2.402 101 K HA 0.438 4.754 4.320 -0.006 0.000 0.285 101 K C -2.624 173.976 176.600 0.001 0.000 1.054 101 K CA -0.993 55.296 56.287 0.004 0.000 1.001 101 K CB -0.214 32.282 32.500 -0.005 0.000 0.946 101 K HN 0.399 nan 8.250 nan 0.000 0.473 102 P HA 0.129 nan 4.420 nan 0.000 0.293 102 P C -0.664 176.636 177.300 -0.000 0.000 1.298 102 P CA -0.580 62.535 63.100 0.025 0.000 0.757 102 P CB 0.573 32.318 31.700 0.076 0.000 1.262 103 T N 0.344 114.902 114.554 0.007 0.000 2.841 103 T HA 0.554 4.901 4.350 -0.006 0.000 0.283 103 T C -1.064 173.619 174.700 -0.027 0.000 1.000 103 T CA -0.242 61.849 62.100 -0.015 0.000 0.977 103 T CB 0.571 69.435 68.868 -0.007 0.000 0.979 103 T HN 0.148 nan 8.240 nan 0.000 0.446 104 L N 3.976 125.177 121.223 -0.036 0.000 2.343 104 L HA 0.723 5.059 4.340 -0.006 0.000 0.278 104 L C -0.390 176.463 176.870 -0.029 0.000 0.996 104 L CA -0.102 54.716 54.840 -0.038 0.000 0.831 104 L CB 1.229 43.262 42.059 -0.044 0.000 1.232 104 L HN 0.730 nan 8.230 nan 0.000 0.413 105 S N 3.641 119.323 115.700 -0.031 0.000 2.542 105 S HA 0.943 5.409 4.470 -0.006 0.000 0.293 105 S C -0.352 174.227 174.600 -0.034 0.000 1.089 105 S CA -0.486 57.697 58.200 -0.027 0.000 0.961 105 S CB 1.719 64.903 63.200 -0.026 0.000 1.062 105 S HN 0.957 nan 8.310 nan 0.000 0.483 106 A N 1.605 124.406 122.820 -0.031 0.000 2.366 106 A HA 0.649 4.966 4.320 -0.006 0.000 0.272 106 A C -0.237 177.324 177.584 -0.037 0.000 1.135 106 A CA -0.351 51.661 52.037 -0.042 0.000 0.804 106 A CB 0.242 19.222 19.000 -0.033 0.000 1.064 106 A HN 0.687 nan 8.150 nan 0.000 0.499 107 Q N 2.205 121.980 119.800 -0.043 0.000 2.348 107 Q HA 0.407 4.744 4.340 -0.006 0.000 0.265 107 Q C -1.769 174.208 176.000 -0.039 0.000 0.998 107 Q CA -1.936 53.845 55.803 -0.038 0.000 0.831 107 Q CB 1.925 30.641 28.738 -0.038 0.000 1.251 107 Q HN 0.568 nan 8.270 nan 0.000 0.456 108 P HA 0.009 nan 4.420 nan 0.000 0.224 108 P C -0.100 177.185 177.300 -0.026 0.000 1.157 108 P CA 0.455 63.537 63.100 -0.029 0.000 0.799 108 P CB 0.800 32.484 31.700 -0.026 0.000 0.809 109 S N -1.196 114.487 115.700 -0.028 0.000 2.638 109 S HA 0.524 4.991 4.470 -0.006 0.000 0.274 109 S C -2.551 172.037 174.600 -0.020 0.000 1.157 109 S CA -1.379 56.809 58.200 -0.021 0.000 0.826 109 S CB 1.539 64.728 63.200 -0.017 0.000 1.139 109 S HN -0.310 nan 8.310 nan 0.000 0.474 110 P HA 0.145 nan 4.420 nan 0.000 0.233 110 P C -0.341 176.961 177.300 0.004 0.000 1.167 110 P CA 0.416 63.521 63.100 0.008 0.000 0.770 110 P CB 0.025 31.739 31.700 0.023 0.000 0.837 111 V N 1.820 121.729 119.914 -0.008 0.000 2.353 111 V HA 0.214 4.331 4.120 -0.006 0.000 0.264 111 V C 0.321 176.394 176.094 -0.035 0.000 1.049 111 V CA -0.484 61.807 62.300 -0.014 0.000 0.896 111 V CB 0.827 32.646 31.823 -0.008 0.000 1.025 111 V HN -0.112 nan 8.190 nan 0.000 0.475 112 V N 2.253 122.133 119.914 -0.056 0.000 2.876 112 V HA 0.641 4.757 4.120 -0.006 0.000 0.312 112 V C -0.102 175.944 176.094 -0.080 0.000 1.085 112 V CA -1.091 61.163 62.300 -0.077 0.000 0.945 112 V CB 2.112 33.867 31.823 -0.114 0.000 1.017 112 V HN 0.612 nan 8.190 nan 0.000 0.428 113 N N 2.110 120.770 118.700 -0.067 0.000 2.492 113 N HA 0.128 4.865 4.740 -0.006 0.000 0.260 113 N C 0.439 175.903 175.510 -0.076 0.000 1.215 113 N CA 0.434 53.450 53.050 -0.057 0.000 0.923 113 N CB 1.485 39.947 38.487 -0.042 0.000 1.092 113 N HN 1.008 nan 8.380 nan 0.000 0.448 114 S N 0.862 116.527 115.700 -0.059 0.000 2.563 114 S HA 0.108 4.575 4.470 -0.006 0.000 0.269 114 S C 1.448 176.014 174.600 -0.057 0.000 1.364 114 S CA 0.777 58.941 58.200 -0.059 0.000 1.010 114 S CB -0.037 63.149 63.200 -0.022 0.000 0.877 114 S HN 0.775 nan 8.310 nan 0.000 0.549 115 G N 1.943 110.712 108.800 -0.052 0.000 2.230 115 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.270 115 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.270 115 G C 0.603 175.473 174.900 -0.049 0.000 0.987 115 G CA 0.916 45.995 45.100 -0.035 0.000 0.664 115 G HN 1.209 nan 8.290 nan 0.000 0.539 116 G N -1.200 107.554 108.800 -0.077 0.000 2.583 116 G HA2 0.603 4.560 3.960 -0.006 0.000 0.280 116 G HA3 0.603 4.560 3.960 -0.006 0.000 0.280 116 G C -0.268 174.573 174.900 -0.098 0.000 1.376 116 G CA -0.433 44.623 45.100 -0.072 0.000 1.043 116 G HN 0.291 nan 8.290 nan 0.000 0.538 117 N N -2.019 116.631 118.700 -0.084 0.000 2.469 117 N HA 0.638 5.375 4.740 -0.006 0.000 0.286 117 N C -1.362 174.093 175.510 -0.093 0.000 1.275 117 N CA -0.364 52.632 53.050 -0.090 0.000 0.790 117 N CB 2.386 40.843 38.487 -0.050 0.000 1.446 117 N HN 0.485 nan 8.380 nan 0.000 0.501 118 V N -0.610 119.247 119.914 -0.095 0.000 3.087 118 V HA 0.582 4.698 4.120 -0.006 0.000 0.306 118 V C -1.039 175.011 176.094 -0.074 0.000 1.187 118 V CA -0.313 61.934 62.300 -0.090 0.000 0.999 118 V CB 2.164 33.918 31.823 -0.116 0.000 1.049 118 V HN 0.662 nan 8.190 nan 0.000 0.431 119 T N 6.552 121.068 114.554 -0.062 0.000 2.771 119 T HA 0.606 4.953 4.350 -0.006 0.000 0.281 119 T C -0.436 174.234 174.700 -0.051 0.000 0.982 119 T CA -0.219 61.854 62.100 -0.045 0.000 0.978 119 T CB 0.813 69.658 68.868 -0.038 0.000 0.930 119 T HN 0.582 nan 8.240 nan 0.000 0.447 120 L N 3.249 124.454 121.223 -0.030 0.000 2.322 120 L HA 0.552 4.889 4.340 -0.006 0.000 0.279 120 L C 0.169 177.066 176.870 0.045 0.000 1.036 120 L CA -0.747 54.070 54.840 -0.038 0.000 0.807 120 L CB 1.621 43.603 42.059 -0.128 0.000 1.226 120 L HN 0.510 nan 8.230 nan 0.000 0.433 121 Q N 1.880 121.681 119.800 0.003 0.000 2.309 121 Q HA 0.297 4.633 4.340 -0.006 0.000 0.270 121 Q C -1.467 174.517 176.000 -0.027 0.000 1.023 121 Q CA -0.413 55.387 55.803 -0.006 0.000 0.758 121 Q CB 2.194 30.909 28.738 -0.039 0.000 1.247 121 Q HN 0.693 nan 8.270 nan 0.000 0.455 122 c N 3.983 122.564 118.600 -0.032 0.000 2.255 122 c HA 0.520 5.086 4.570 -0.006 0.000 0.326 122 c C -0.676 173.279 174.090 -0.225 0.000 1.258 122 c CA -0.234 56.048 56.329 -0.078 0.000 1.676 122 c CB -0.085 42.431 42.510 0.010 0.000 2.314 122 c HN 0.891 nan 8.230 nan 0.000 0.509 123 D N 3.211 123.548 120.400 -0.106 0.000 2.498 123 D HA 0.579 5.216 4.640 -0.006 0.000 0.247 123 D C -0.800 175.532 176.300 0.053 0.000 1.070 123 D CA 0.097 54.045 54.000 -0.087 0.000 0.842 123 D CB 1.897 42.668 40.800 -0.049 0.000 1.361 123 D HN 0.554 nan 8.370 nan 0.000 0.484 124 S N 1.752 117.539 115.700 0.146 0.000 2.568 124 S HA 0.246 4.713 4.470 -0.006 0.000 0.293 124 S C 0.528 175.259 174.600 0.219 0.000 1.089 124 S CA -0.454 57.908 58.200 0.270 0.000 0.945 124 S CB 1.687 65.205 63.200 0.529 0.000 1.077 124 S HN 0.537 nan 8.310 nan 0.000 0.485 125 Q N 0.800 120.724 119.800 0.206 0.000 2.245 125 Q HA 0.109 4.445 4.340 -0.006 0.000 0.201 125 Q C 0.276 176.356 176.000 0.134 0.000 0.955 125 Q CA 0.838 56.725 55.803 0.140 0.000 0.870 125 Q CB 0.142 28.949 28.738 0.114 0.000 0.945 125 Q HN 0.499 nan 8.270 nan 0.000 0.461 126 V N -0.345 119.690 119.914 0.202 0.000 3.234 126 V HA 0.597 4.713 4.120 -0.006 0.000 0.317 126 V C -0.446 175.648 176.094 -0.000 0.000 1.147 126 V CA -1.030 61.293 62.300 0.039 0.000 1.037 126 V CB 1.607 33.386 31.823 -0.074 0.000 1.148 126 V HN 0.122 nan 8.190 nan 0.000 0.455 127 A N 0.667 123.331 122.820 -0.260 0.000 2.290 127 A HA 0.842 5.158 4.320 -0.006 0.000 0.310 127 A C -1.229 175.986 177.584 -0.616 0.000 1.202 127 A CA -0.094 51.813 52.037 -0.215 0.000 0.837 127 A CB 0.037 18.950 19.000 -0.145 0.000 1.139 127 A HN 0.539 nan 8.150 nan 0.000 0.509 128 F N 0.711 120.606 119.950 -0.092 0.000 2.569 128 F HA 0.302 4.825 4.527 -0.005 0.000 0.312 128 F C 0.156 175.797 175.800 -0.265 0.000 1.109 128 F CA -0.955 56.853 58.000 -0.321 0.000 0.919 128 F CB 2.240 40.829 39.000 -0.685 0.000 1.211 128 F HN 0.675 nan 8.300 nan 0.000 0.446 129 D N -0.071 120.243 120.400 -0.143 0.000 2.400 129 D HA 0.404 5.041 4.640 -0.006 0.000 0.243 129 D C 0.319 176.468 176.300 -0.252 0.000 1.184 129 D CA -0.015 53.915 54.000 -0.117 0.000 0.853 129 D CB 0.173 40.924 40.800 -0.082 0.000 0.944 129 D HN 0.694 nan 8.370 nan 0.000 0.501 130 G N -0.730 107.741 108.800 -0.549 0.000 2.717 130 G HA2 0.458 4.415 3.960 -0.006 0.000 0.300 130 G HA3 0.458 4.415 3.960 -0.006 0.000 0.300 130 G C -1.728 172.564 174.900 -1.014 0.000 1.424 130 G CA -1.003 43.573 45.100 -0.873 0.000 1.033 130 G HN 0.041 nan 8.290 nan 0.000 0.577 131 F N 1.867 121.667 119.950 -0.250 0.000 2.540 131 F HA 0.684 5.209 4.527 -0.003 0.000 0.317 131 F C -0.117 175.815 175.800 0.219 0.000 1.104 131 F CA -1.100 56.895 58.000 -0.008 0.000 0.913 131 F CB 2.361 41.436 39.000 0.126 0.000 1.170 131 F HN 0.154 nan 8.300 nan 0.000 0.450 132 I N 3.879 124.564 120.570 0.193 0.000 2.474 132 I HA 0.398 4.565 4.170 -0.006 0.000 0.294 132 I C -1.078 174.961 176.117 -0.131 0.000 1.005 132 I CA -0.897 60.405 61.300 0.004 0.000 1.113 132 I CB 1.788 39.493 38.000 -0.490 0.000 1.289 132 I HN 0.398 nan 8.210 nan 0.000 0.436 133 L N 6.923 127.973 121.223 -0.289 0.000 2.319 133 L HA 0.534 4.870 4.340 -0.006 0.000 0.281 133 L C -0.963 175.897 176.870 -0.016 0.000 1.005 133 L CA 0.032 54.642 54.840 -0.383 0.000 0.828 133 L CB 1.165 42.591 42.059 -1.055 0.000 1.227 133 L HN 0.599 nan 8.230 nan 0.000 0.415 134 c N 4.650 123.321 118.600 0.118 0.000 2.264 134 c HA 0.345 4.912 4.570 -0.006 0.000 0.324 134 c C 0.520 174.684 174.090 0.124 0.000 1.267 134 c CA -0.871 55.563 56.329 0.174 0.000 1.618 134 c CB 0.370 43.046 42.510 0.277 0.000 2.278 134 c HN 0.822 nan 8.230 nan 0.000 0.499 135 K N 3.915 124.345 120.400 0.049 0.000 2.083 135 K HA 0.064 4.380 4.320 -0.006 0.000 0.246 135 K C 0.710 177.205 176.600 -0.174 0.000 1.160 135 K CA 0.018 56.172 56.287 -0.222 0.000 1.060 135 K CB 0.073 32.452 32.500 -0.202 0.000 1.417 135 K HN 0.680 nan 8.250 nan 0.000 0.329 145 L N -0.190 121.143 121.223 0.184 0.000 2.422 145 L HA 0.700 5.036 4.340 -0.006 0.000 0.264 145 L C -0.673 176.397 176.870 0.334 0.000 0.984 145 L CA -0.588 54.398 54.840 0.243 0.000 0.819 145 L CB 1.315 43.532 42.059 0.264 0.000 1.330 145 L HN 0.643 nan 8.230 nan 0.000 0.410 146 N N 0.573 119.456 118.700 0.306 0.000 2.482 146 N HA 0.301 5.037 4.740 -0.006 0.000 0.260 146 N C 0.217 175.926 175.510 0.332 0.000 1.236 146 N CA 0.157 53.408 53.050 0.336 0.000 0.938 146 N CB 0.929 39.569 38.487 0.255 0.000 1.128 146 N HN 0.899 nan 8.380 nan 0.000 0.448 155 S N 1.458 117.231 115.700 0.122 0.000 2.855 155 S HA 0.550 5.016 4.470 -0.006 0.000 0.249 155 S C 0.009 174.609 174.600 0.000 0.000 1.033 155 S CA -0.331 57.999 58.200 0.217 0.000 1.038 155 S CB 0.169 63.462 63.200 0.156 0.000 0.960 155 S HN 0.905 nan 8.310 nan 0.000 0.548 156 R N -0.308 120.050 120.500 -0.237 0.000 2.680 156 R HA 0.841 5.177 4.340 -0.006 0.000 0.269 156 R C -1.960 173.997 176.300 -0.571 0.000 1.026 156 R CA -0.760 55.066 56.100 -0.457 0.000 0.889 156 R CB 1.069 31.240 30.300 -0.216 0.000 1.241 156 R HN 0.195 nan 8.270 nan 0.000 0.463 157 A N 2.852 125.321 122.820 -0.586 0.000 2.572 157 A HA 0.666 4.983 4.320 -0.006 0.000 0.295 157 A C -1.458 175.974 177.584 -0.254 0.000 1.072 157 A CA -0.869 50.918 52.037 -0.417 0.000 0.691 157 A CB 1.876 20.637 19.000 -0.398 0.000 1.291 157 A HN 0.522 nan 8.150 nan 0.000 0.404 158 I N 2.104 122.461 120.570 -0.354 0.000 2.439 158 I HA 0.457 4.624 4.170 -0.006 0.000 0.283 158 I C -1.260 174.653 176.117 -0.339 0.000 1.023 158 I CA -0.300 60.869 61.300 -0.218 0.000 1.100 158 I CB 0.643 38.550 38.000 -0.155 0.000 1.238 158 I HN 0.527 nan 8.210 nan 0.000 0.445 159 F N 3.131 123.037 119.950 -0.073 0.000 2.509 159 F HA 0.619 5.141 4.527 -0.008 0.000 0.334 159 F C 0.754 176.513 175.800 -0.068 0.000 1.060 159 F CA -1.011 56.959 58.000 -0.049 0.000 0.997 159 F CB 1.557 40.535 39.000 -0.036 0.000 1.271 159 F HN 0.297 nan 8.300 nan 0.000 0.488 160 S N 1.156 116.942 115.700 0.144 0.000 2.720 160 S HA 0.556 5.022 4.470 -0.006 0.000 0.278 160 S C -0.832 173.808 174.600 0.066 0.000 1.172 160 S CA -0.734 57.497 58.200 0.051 0.000 1.019 160 S CB 0.485 63.697 63.200 0.020 0.000 1.049 160 S HN 0.759 nan 8.310 nan 0.000 0.483 171 W N 1.755 122.963 121.300 -0.152 0.000 2.266 171 W HA 0.460 5.118 4.660 -0.003 0.000 0.317 171 W C -0.018 176.303 176.519 -0.329 0.000 1.310 171 W CA -0.821 56.463 57.345 -0.101 0.000 1.207 171 W CB -0.170 29.239 29.460 -0.086 0.000 1.199 171 W HN -0.049 nan 8.180 nan 0.000 0.544 172 Y N 1.872 122.306 120.300 0.223 0.000 2.570 172 Y HA 0.704 5.250 4.550 -0.008 0.000 0.345 172 Y C 0.353 176.271 175.900 0.028 0.000 1.014 172 Y CA -1.373 56.794 58.100 0.112 0.000 1.063 172 Y CB 2.104 40.608 38.460 0.073 0.000 1.272 172 Y HN 0.192 nan 8.280 nan 0.000 0.477 173 R N 0.661 121.254 120.500 0.156 0.000 2.629 173 R HA 0.693 5.029 4.340 -0.006 0.000 0.266 173 R C -1.686 174.581 176.300 -0.055 0.000 1.051 173 R CA -0.697 55.401 56.100 -0.003 0.000 0.895 173 R CB 1.843 32.128 30.300 -0.025 0.000 1.246 173 R HN 0.923 nan 8.270 nan 0.000 0.459 174 c N -0.263 118.217 118.600 -0.200 0.000 2.913 174 c HA 0.851 5.417 4.570 -0.006 0.000 0.322 174 c C -1.149 172.738 174.090 -0.339 0.000 1.292 174 c CA -0.868 55.363 56.329 -0.162 0.000 1.649 174 c CB 1.005 43.435 42.510 -0.132 0.000 2.139 174 c HN 0.784 nan 8.230 nan 0.000 0.475 175 Y N -0.245 119.994 120.300 -0.102 0.000 2.609 175 Y HA 0.751 5.300 4.550 -0.001 0.000 0.342 175 Y C 0.413 176.162 175.900 -0.252 0.000 1.058 175 Y CA -0.178 57.840 58.100 -0.136 0.000 1.055 175 Y CB 1.893 40.226 38.460 -0.212 0.000 1.292 175 Y HN 1.139 nan 8.280 nan 0.000 0.476 176 A N 1.218 123.883 122.820 -0.257 0.000 2.356 176 A HA 0.915 5.231 4.320 -0.006 0.000 0.323 176 A C -1.922 175.351 177.584 -0.519 0.000 1.119 176 A CA -0.635 50.836 52.037 -0.943 0.000 0.790 176 A CB 1.168 19.182 19.000 -1.642 0.000 1.273 176 A HN 0.898 nan 8.150 nan 0.000 0.452 177 Y N -0.674 119.264 120.300 -0.602 0.000 2.638 177 Y HA 0.551 5.097 4.550 -0.006 0.000 0.334 177 Y C -1.601 174.229 175.900 -0.116 0.000 1.182 177 Y CA -1.418 56.554 58.100 -0.214 0.000 1.102 177 Y CB 0.750 39.205 38.460 -0.008 0.000 1.343 177 Y HN 0.580 nan 8.280 nan 0.000 0.463 178 D N 1.591 122.084 120.400 0.155 0.000 2.210 178 D HA 0.207 4.844 4.640 -0.006 0.000 0.249 178 D C 0.840 177.316 176.300 0.293 0.000 1.078 178 D CA 0.508 54.555 54.000 0.077 0.000 0.875 178 D CB 2.024 42.822 40.800 -0.002 0.000 1.175 178 D HN 0.761 nan 8.370 nan 0.000 0.440 179 S N 2.888 118.694 115.700 0.177 0.000 2.500 179 S HA -0.139 4.327 4.470 -0.006 0.000 0.239 179 S C 1.281 175.948 174.600 0.111 0.000 0.989 179 S CA 0.306 58.640 58.200 0.223 0.000 0.951 179 S CB 0.010 63.288 63.200 0.130 0.000 0.759 179 S HN 0.490 nan 8.310 nan 0.000 0.523 180 N N 1.087 119.838 118.700 0.084 0.000 2.398 180 N HA 0.145 4.882 4.740 -0.006 0.000 0.188 180 N C -0.611 174.931 175.510 0.052 0.000 1.122 180 N CA 0.213 53.293 53.050 0.051 0.000 0.866 180 N CB 0.269 38.780 38.487 0.039 0.000 0.970 180 N HN 0.323 nan 8.380 nan 0.000 0.462 181 S N 0.134 115.876 115.700 0.069 0.000 2.630 181 S HA 0.154 4.620 4.470 -0.006 0.000 0.173 181 S C -2.054 172.543 174.600 -0.005 0.000 1.048 181 S CA -0.552 57.685 58.200 0.062 0.000 1.172 181 S CB 1.437 64.733 63.200 0.160 0.000 1.638 181 S HN 0.168 nan 8.310 nan 0.000 0.429 182 P HA -0.141 nan 4.420 nan 0.000 0.224 182 P C 0.345 177.336 177.300 -0.515 0.000 1.142 182 P CA 1.306 64.087 63.100 -0.531 0.000 0.778 182 P CB -0.270 31.038 31.700 -0.652 0.000 0.764 183 Y N -0.669 119.621 120.300 -0.016 0.000 2.444 183 Y HA 0.195 4.742 4.550 -0.006 0.000 0.249 183 Y C 1.053 176.799 175.900 -0.256 0.000 1.134 183 Y CA -0.554 57.424 58.100 -0.204 0.000 1.261 183 Y CB 0.252 38.643 38.460 -0.117 0.000 1.143 183 Y HN -0.141 nan 8.280 nan 0.000 0.523 184 E N 1.046 121.336 120.200 0.150 0.000 2.014 184 E HA 0.064 4.411 4.350 -0.006 0.000 0.275 184 E C -1.046 175.893 176.600 0.565 0.000 0.997 184 E CA -0.149 56.435 56.400 0.307 0.000 0.804 184 E CB 0.532 30.428 29.700 0.327 0.000 1.090 184 E HN 0.195 nan 8.360 nan 0.000 0.401 185 W N 1.117 122.571 121.300 0.257 0.000 2.481 185 W HA 0.244 4.902 4.660 -0.004 0.000 0.369 185 W C 1.340 178.099 176.519 0.401 0.000 1.235 185 W CA -1.229 56.302 57.345 0.309 0.000 1.344 185 W CB 0.077 29.569 29.460 0.054 0.000 1.360 185 W HN 0.277 nan 8.180 nan 0.000 0.658 186 S N 0.259 116.395 115.700 0.726 0.000 2.549 186 S HA 0.508 4.974 4.470 -0.006 0.000 0.260 186 S C 0.154 175.030 174.600 0.461 0.000 1.217 186 S CA -0.576 57.937 58.200 0.523 0.000 1.001 186 S CB -0.116 63.248 63.200 0.274 0.000 1.059 186 S HN 0.342 nan 8.310 nan 0.000 0.537 187 L N 2.128 123.515 121.223 0.274 0.000 2.439 187 L HA 0.442 4.778 4.340 -0.006 0.000 0.261 187 L C -1.917 174.999 176.870 0.076 0.000 1.153 187 L CA -2.343 52.623 54.840 0.209 0.000 0.808 187 L CB 0.905 43.031 42.059 0.112 0.000 1.126 187 L HN 0.545 nan 8.230 nan 0.000 0.460 188 P HA 0.114 nan 4.420 nan 0.000 0.276 188 P C -0.909 176.209 177.300 -0.303 0.000 1.244 188 P CA -0.485 62.296 63.100 -0.531 0.000 0.801 188 P CB 1.286 32.827 31.700 -0.265 0.000 1.006 189 S N 0.593 116.082 115.700 -0.351 0.000 2.634 189 S HA 0.203 4.670 4.470 -0.006 0.000 0.261 189 S C 0.197 174.718 174.600 -0.133 0.000 1.271 189 S CA -0.560 57.534 58.200 -0.177 0.000 0.985 189 S CB -0.076 63.034 63.200 -0.150 0.000 0.968 189 S HN 0.356 nan 8.310 nan 0.000 0.568 190 D N 0.253 120.599 120.400 -0.090 0.000 2.378 190 D HA 0.171 4.807 4.640 -0.006 0.000 0.238 190 D C 0.012 176.252 176.300 -0.100 0.000 1.180 190 D CA -0.239 53.710 54.000 -0.086 0.000 0.895 190 D CB 0.177 40.935 40.800 -0.071 0.000 1.192 190 D HN 0.427 nan 8.370 nan 0.000 0.438 191 L N 1.816 122.959 121.223 -0.133 0.000 2.455 191 L HA 0.121 4.458 4.340 -0.006 0.000 0.272 191 L C -0.711 176.072 176.870 -0.144 0.000 1.174 191 L CA -0.076 54.660 54.840 -0.173 0.000 0.869 191 L CB 0.335 42.192 42.059 -0.338 0.000 1.130 191 L HN 0.219 nan 8.230 nan 0.000 0.474 192 L N 5.577 126.772 121.223 -0.047 0.000 2.294 192 L HA 0.469 4.805 4.340 -0.006 0.000 0.283 192 L C -0.509 176.433 176.870 0.120 0.000 1.015 192 L CA -0.033 54.825 54.840 0.031 0.000 0.831 192 L CB 1.179 43.294 42.059 0.093 0.000 1.217 192 L HN 0.767 nan 8.230 nan 0.000 0.420 193 E N 5.483 125.726 120.200 0.072 0.000 2.113 193 E HA 0.373 4.720 4.350 -0.006 0.000 0.273 193 E C -1.218 175.540 176.600 0.262 0.000 0.924 193 E CA -0.644 55.902 56.400 0.244 0.000 0.764 193 E CB 0.945 30.726 29.700 0.135 0.000 1.104 193 E HN 0.730 nan 8.360 nan 0.000 0.406 194 L N 5.447 126.885 121.223 0.360 0.000 2.397 194 L HA 0.304 4.640 4.340 -0.006 0.000 0.271 194 L C 0.292 177.283 176.870 0.202 0.000 1.148 194 L CA -0.175 54.802 54.840 0.228 0.000 0.825 194 L CB 0.616 42.799 42.059 0.208 0.000 1.117 194 L HN 0.627 nan 8.230 nan 0.000 0.456 195 L N 0.000 121.288 121.223 0.108 0.000 2.949 195 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 195 L CA 0.000 54.898 54.840 0.097 0.000 0.813 195 L CB 0.000 42.105 42.059 0.077 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502