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 1non_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKAVVMDEQ AIRRALTRIA HEIIERNKGI DGCVLVGIKT RGIYLARRLA DATA SEQUENCE ERIEQIEGAS VPVGELDITL YRXXXXXXXX XXXXXXXXXX VPFPVTERNV DATA SEQUENCE ILVDDVLFTG RTVRAAMDAV MDLGRPARIQ LAVLVDRGHR ELPIRADFVG DATA SEQUENCE KNVPTSRSEL IVVELSEVDG IDQVSIHEK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 Q N 1.830 121.392 119.800 -0.396 0.000 2.296 2 Q HA 0.311 4.651 4.340 0.000 0.000 0.262 2 Q C -0.293 175.482 176.000 -0.374 0.000 0.981 2 Q CA 0.031 55.319 55.803 -0.857 0.000 0.905 2 Q CB 1.412 29.781 28.738 -0.614 0.000 1.186 2 Q HN 0.816 nan 8.270 nan 0.000 0.399 3 K N 2.203 122.415 120.400 -0.314 0.000 2.141 3 K HA 0.289 4.609 4.320 0.000 0.000 0.202 3 K C -0.319 176.212 176.600 -0.115 0.000 1.045 3 K CA 0.803 57.001 56.287 -0.150 0.000 0.971 3 K CB 0.680 33.124 32.500 -0.093 0.000 0.795 3 K HN 0.672 nan 8.250 nan 0.000 0.459 4 A N 0.245 122.995 122.820 -0.116 0.000 2.597 4 A HA 0.444 4.764 4.320 0.000 0.000 0.292 4 A C -1.473 176.082 177.584 -0.048 0.000 1.057 4 A CA -0.741 51.255 52.037 -0.069 0.000 0.674 4 A CB 1.247 20.222 19.000 -0.041 0.000 1.278 4 A HN -0.105 nan 8.150 nan 0.000 0.416 5 V N 1.757 121.654 119.914 -0.029 0.000 2.465 5 V HA 0.415 4.536 4.120 0.000 0.000 0.279 5 V C 1.137 177.229 176.094 -0.004 0.000 1.045 5 V CA 0.490 62.784 62.300 -0.009 0.000 0.938 5 V CB 1.269 33.087 31.823 -0.007 0.000 0.986 5 V HN 1.410 nan 8.190 nan 0.000 0.467 6 V N 1.469 121.385 119.914 0.004 0.000 3.477 6 V HA 0.523 4.643 4.120 0.000 0.000 0.297 6 V C 0.218 176.316 176.094 0.007 0.000 1.433 6 V CA 0.224 62.527 62.300 0.005 0.000 1.052 6 V CB -0.039 31.788 31.823 0.006 0.000 0.895 6 V HN 0.719 nan 8.190 nan 0.000 0.438 7 M N 2.496 122.102 119.600 0.009 0.000 2.296 7 M HA 0.409 4.889 4.480 0.000 0.000 0.268 7 M C -1.841 174.464 176.300 0.008 0.000 1.048 7 M CA -0.417 54.888 55.300 0.009 0.000 0.966 7 M CB 2.509 35.116 32.600 0.012 0.000 1.912 7 M HN 0.422 nan 8.290 nan 0.000 0.484 8 D N 0.906 121.310 120.400 0.006 0.000 2.529 8 D HA 0.175 4.815 4.640 0.000 0.000 0.273 8 D C 0.870 177.173 176.300 0.005 0.000 1.197 8 D CA -0.524 53.478 54.000 0.005 0.000 1.070 8 D CB 0.487 41.289 40.800 0.002 0.000 1.134 8 D HN 0.713 nan 8.370 nan 0.000 0.590 9 E N -0.679 119.522 120.200 0.002 0.000 2.097 9 E HA -0.366 3.984 4.350 0.000 0.000 0.196 9 E C 1.690 178.292 176.600 0.004 0.000 1.000 9 E CA 1.306 57.707 56.400 0.002 0.000 0.804 9 E CB -0.036 29.663 29.700 -0.001 0.000 0.740 9 E HN 0.575 nan 8.360 nan 0.000 0.454 10 Q N -0.292 119.510 119.800 0.004 0.000 2.079 10 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 10 Q C 2.150 178.155 176.000 0.008 0.000 0.974 10 Q CA 1.380 57.186 55.803 0.006 0.000 0.840 10 Q CB -0.123 28.617 28.738 0.004 0.000 0.898 10 Q HN 0.434 nan 8.270 nan 0.000 0.430 11 A N 0.368 123.193 122.820 0.008 0.000 1.930 11 A HA -0.141 4.179 4.320 0.000 0.000 0.217 11 A C 1.899 179.492 177.584 0.014 0.000 1.175 11 A CA 0.971 53.014 52.037 0.011 0.000 0.627 11 A CB -0.476 18.530 19.000 0.010 0.000 0.815 11 A HN 0.389 nan 8.150 nan 0.000 0.443 12 I N -1.202 119.376 120.570 0.012 0.000 2.286 12 I HA -0.198 3.972 4.170 0.000 0.000 0.245 12 I C 2.692 178.819 176.117 0.016 0.000 1.104 12 I CA 1.349 62.658 61.300 0.014 0.000 1.397 12 I CB -0.285 37.722 38.000 0.011 0.000 1.072 12 I HN 0.367 nan 8.210 nan 0.000 0.417 13 R N 1.303 121.811 120.500 0.014 0.000 2.070 13 R HA -0.151 4.189 4.340 0.000 0.000 0.233 13 R C 2.495 178.808 176.300 0.021 0.000 1.137 13 R CA 1.515 57.624 56.100 0.015 0.000 0.945 13 R CB -0.109 30.199 30.300 0.012 0.000 0.845 13 R HN 0.257 nan 8.270 nan 0.000 0.430 14 R N -0.087 120.425 120.500 0.021 0.000 2.096 14 R HA -0.086 4.254 4.340 0.000 0.000 0.235 14 R C 2.340 178.660 176.300 0.033 0.000 1.127 14 R CA 1.281 57.396 56.100 0.025 0.000 0.968 14 R CB -0.354 29.957 30.300 0.018 0.000 0.861 14 R HN 0.282 nan 8.270 nan 0.000 0.440 15 A N 1.507 124.345 122.820 0.030 0.000 1.877 15 A HA -0.114 4.206 4.320 0.000 0.000 0.216 15 A C 2.212 179.820 177.584 0.039 0.000 1.186 15 A CA 1.113 53.172 52.037 0.036 0.000 0.620 15 A CB -0.540 18.479 19.000 0.032 0.000 0.822 15 A HN 0.164 nan 8.150 nan 0.000 0.443 16 L N -0.703 120.537 121.223 0.028 0.000 2.131 16 L HA -0.143 4.197 4.340 0.000 0.000 0.210 16 L C 2.702 179.582 176.870 0.017 0.000 1.092 16 L CA 1.646 56.495 54.840 0.016 0.000 0.759 16 L CB -0.863 41.201 42.059 0.009 0.000 0.903 16 L HN 0.356 nan 8.230 nan 0.000 0.435 17 T N -0.986 113.593 114.554 0.042 0.000 2.812 17 T HA -0.154 4.196 4.350 0.000 0.000 0.264 17 T C 2.092 176.895 174.700 0.171 0.000 1.042 17 T CA 0.843 62.993 62.100 0.083 0.000 1.140 17 T CB -0.174 68.752 68.868 0.098 0.000 0.870 17 T HN 0.206 nan 8.240 nan 0.000 0.445 18 R N 1.075 121.652 120.500 0.129 0.000 2.115 18 R HA 0.035 4.375 4.340 0.000 0.000 0.230 18 R C 2.226 178.601 176.300 0.124 0.000 1.111 18 R CA 1.055 57.236 56.100 0.135 0.000 0.976 18 R CB -0.617 29.727 30.300 0.073 0.000 0.870 18 R HN 0.432 nan 8.270 nan 0.000 0.445 19 I N 0.773 121.383 120.570 0.066 0.000 2.252 19 I HA -0.215 3.955 4.170 0.000 0.000 0.245 19 I C 2.591 178.640 176.117 -0.114 0.000 1.102 19 I CA 1.158 62.462 61.300 0.007 0.000 1.385 19 I CB -0.438 37.553 38.000 -0.015 0.000 1.064 19 I HN 0.164 nan 8.210 nan 0.000 0.414 20 A N 0.369 123.126 122.820 -0.106 0.000 1.892 20 A HA -0.269 4.051 4.320 0.000 0.000 0.218 20 A C 2.217 179.685 177.584 -0.194 0.000 1.188 20 A CA 1.720 53.641 52.037 -0.194 0.000 0.631 20 A CB -1.046 17.828 19.000 -0.210 0.000 0.822 20 A HN 0.440 nan 8.150 nan 0.000 0.447 21 H N -0.600 118.437 119.070 -0.056 0.000 2.387 21 H HA -0.084 4.472 4.556 0.000 0.000 0.299 21 H C 2.073 177.397 175.328 -0.005 0.000 1.090 21 H CA 1.656 57.690 56.048 -0.025 0.000 1.332 21 H CB -0.079 29.681 29.762 -0.004 0.000 1.386 21 H HN 0.686 nan 8.280 nan 0.000 0.516 22 E N 0.416 120.691 120.200 0.124 0.000 2.072 22 E HA -0.110 4.241 4.350 0.000 0.000 0.191 22 E C 2.373 179.060 176.600 0.145 0.000 0.985 22 E CA 0.635 57.147 56.400 0.188 0.000 0.801 22 E CB 0.053 29.951 29.700 0.330 0.000 0.750 22 E HN 0.393 nan 8.360 nan 0.000 0.452 23 I N 0.989 121.425 120.570 -0.223 0.000 2.179 23 I HA -0.291 3.879 4.170 0.000 0.000 0.242 23 I C 2.376 178.448 176.117 -0.076 0.000 1.088 23 I CA 1.097 62.184 61.300 -0.355 0.000 1.357 23 I CB -0.252 37.408 38.000 -0.566 0.000 1.051 23 I HN 0.114 nan 8.210 nan 0.000 0.409 24 I N 0.474 120.999 120.570 -0.075 0.000 2.226 24 I HA -0.307 3.863 4.170 0.000 0.000 0.245 24 I C 2.652 178.785 176.117 0.026 0.000 1.100 24 I CA 1.517 62.798 61.300 -0.032 0.000 1.374 24 I CB -0.412 37.556 38.000 -0.053 0.000 1.057 24 I HN 0.323 nan 8.210 nan 0.000 0.413 25 E N 1.451 121.689 120.200 0.062 0.000 2.051 25 E HA -0.215 4.135 4.350 0.000 0.000 0.192 25 E C 2.172 178.824 176.600 0.087 0.000 0.991 25 E CA 1.128 57.576 56.400 0.080 0.000 0.799 25 E CB 0.056 29.816 29.700 0.100 0.000 0.748 25 E HN 0.408 nan 8.360 nan 0.000 0.449 26 R N -0.019 120.561 120.500 0.133 0.000 2.323 26 R HA 0.060 4.400 4.340 0.000 0.000 0.198 26 R C 0.785 177.150 176.300 0.108 0.000 0.988 26 R CA 0.398 56.579 56.100 0.135 0.000 1.041 26 R CB 0.095 30.522 30.300 0.212 0.000 0.926 26 R HN 0.170 nan 8.270 nan 0.000 0.476 27 N N 0.377 119.128 118.700 0.084 0.000 2.159 27 N HA 0.051 4.791 4.740 0.000 0.000 0.217 27 N C -0.618 174.914 175.510 0.036 0.000 1.223 27 N CA -0.012 53.073 53.050 0.058 0.000 0.896 27 N CB 0.812 39.328 38.487 0.050 0.000 1.064 27 N HN -0.022 nan 8.380 nan 0.000 0.518 28 K N 1.133 121.555 120.400 0.037 0.000 3.257 28 K HA -0.158 4.162 4.320 0.000 0.000 0.270 28 K C 0.252 176.862 176.600 0.016 0.000 0.984 28 K CA 0.653 56.956 56.287 0.027 0.000 0.739 28 K CB -1.551 30.964 32.500 0.025 0.000 1.351 28 K HN 0.513 nan 8.250 nan 0.000 0.463 29 G N -0.058 108.748 108.800 0.009 0.000 2.570 29 G HA2 0.007 3.967 3.960 0.000 0.000 0.686 29 G HA3 0.007 3.967 3.960 0.000 0.000 0.686 29 G C -0.049 174.845 174.900 -0.009 0.000 1.257 29 G CA -0.528 44.570 45.100 -0.003 0.000 0.846 29 G HN 0.375 nan 8.290 nan 0.000 0.627 30 I N -1.446 119.111 120.570 -0.022 0.000 3.810 30 I HA 0.330 4.500 4.170 0.000 0.000 0.322 30 I C 0.556 176.664 176.117 -0.015 0.000 1.288 30 I CA -1.155 60.129 61.300 -0.027 0.000 1.143 30 I CB -0.282 37.691 38.000 -0.047 0.000 1.012 30 I HN 0.400 nan 8.210 nan 0.000 0.423 31 D N 2.267 122.663 120.400 -0.007 0.000 2.531 31 D HA 0.370 5.010 4.640 0.000 0.000 0.239 31 D C 1.609 177.912 176.300 0.004 0.000 1.144 31 D CA 1.933 55.932 54.000 -0.001 0.000 0.869 31 D CB 0.334 41.136 40.800 0.002 0.000 1.160 31 D HN 0.529 nan 8.370 nan 0.000 0.484 32 G N 2.325 111.129 108.800 0.006 0.000 2.184 32 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 32 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 32 G C 0.465 175.374 174.900 0.015 0.000 0.975 32 G CA 0.244 45.352 45.100 0.014 0.000 0.642 32 G HN 0.658 nan 8.290 nan 0.000 0.536 33 C N -0.004 119.299 119.300 0.004 0.000 2.466 33 C HA 0.757 5.217 4.460 0.000 0.000 0.379 33 C C 0.645 175.627 174.990 -0.014 0.000 1.251 33 C CA -0.474 58.541 59.018 -0.004 0.000 2.263 33 C CB 1.376 29.104 27.740 -0.020 0.000 2.511 33 C HN 0.478 nan 8.230 nan 0.000 0.573 34 V N 3.626 123.526 119.914 -0.023 0.000 2.777 34 V HA 0.375 4.496 4.120 0.000 0.000 0.306 34 V C -0.651 175.377 176.094 -0.109 0.000 1.112 34 V CA -0.344 61.923 62.300 -0.055 0.000 0.917 34 V CB 1.660 33.476 31.823 -0.012 0.000 1.018 34 V HN 0.677 nan 8.190 nan 0.000 0.426 35 L N 4.661 125.793 121.223 -0.152 0.000 2.275 35 L HA 0.646 4.987 4.340 0.000 0.000 0.288 35 L C -0.650 176.052 176.870 -0.280 0.000 1.046 35 L CA -0.624 54.112 54.840 -0.173 0.000 0.805 35 L CB 1.694 43.667 42.059 -0.143 0.000 1.193 35 L HN 0.401 nan 8.230 nan 0.000 0.426 36 V N 2.835 122.583 119.914 -0.277 0.000 2.349 36 V HA 0.432 4.552 4.120 0.000 0.000 0.284 36 V C 0.610 176.590 176.094 -0.190 0.000 1.014 36 V CA -0.624 61.453 62.300 -0.371 0.000 0.826 36 V CB 1.425 32.971 31.823 -0.462 0.000 1.009 36 V HN 0.850 nan 8.190 nan 0.000 0.431 37 G N 4.852 113.551 108.800 -0.168 0.000 2.390 37 G HA2 0.626 4.586 3.960 0.000 0.000 0.270 37 G HA3 0.626 4.586 3.960 0.000 0.000 0.270 37 G C -0.352 174.517 174.900 -0.052 0.000 1.211 37 G CA -0.326 44.718 45.100 -0.094 0.000 0.842 37 G HN 0.583 nan 8.290 nan 0.000 0.519 38 I N 0.954 121.517 120.570 -0.012 0.000 3.062 38 I HA 0.306 4.476 4.170 0.000 0.000 0.318 38 I C 1.023 177.156 176.117 0.027 0.000 1.026 38 I CA -0.789 60.523 61.300 0.020 0.000 1.096 38 I CB 1.382 39.405 38.000 0.038 0.000 1.348 38 I HN 0.684 nan 8.210 nan 0.000 0.543 39 K N 0.490 120.915 120.400 0.042 0.000 2.178 39 K HA -0.290 4.030 4.320 0.000 0.000 0.116 39 K C 0.963 177.587 176.600 0.041 0.000 1.372 39 K CA 2.101 58.415 56.287 0.044 0.000 0.594 39 K CB -1.165 31.363 32.500 0.047 0.000 0.508 39 K HN 0.754 nan 8.250 nan 0.000 0.990 40 T N 0.102 114.693 114.554 0.061 0.000 3.044 40 T HA 0.074 4.424 4.350 0.000 0.000 0.237 40 T C 1.696 176.499 174.700 0.171 0.000 1.001 40 T CA 0.887 63.047 62.100 0.100 0.000 1.160 40 T CB -0.038 68.903 68.868 0.121 0.000 0.889 40 T HN 0.291 nan 8.240 nan 0.000 0.442 41 R N 1.049 121.639 120.500 0.150 0.000 2.189 41 R HA 0.086 4.426 4.340 0.000 0.000 0.218 41 R C 2.651 179.030 176.300 0.132 0.000 1.074 41 R CA 0.941 57.147 56.100 0.177 0.000 0.991 41 R CB -0.400 29.955 30.300 0.092 0.000 0.883 41 R HN 0.383 nan 8.270 nan 0.000 0.457 42 G N 1.255 110.098 108.800 0.072 0.000 2.422 42 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 42 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 42 G C 1.423 176.320 174.900 -0.005 0.000 1.140 42 G CA 0.339 45.459 45.100 0.034 0.000 0.775 42 G HN 0.147 nan 8.290 nan 0.000 0.545 43 I N -0.728 119.814 120.570 -0.045 0.000 2.252 43 I HA -0.138 4.032 4.170 0.000 0.000 0.245 43 I C 2.370 178.368 176.117 -0.199 0.000 1.102 43 I CA 0.883 62.085 61.300 -0.162 0.000 1.385 43 I CB -0.254 37.587 38.000 -0.265 0.000 1.064 43 I HN 0.090 nan 8.210 nan 0.000 0.414 44 Y N 0.768 121.057 120.300 -0.019 0.000 2.224 44 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 44 Y C 2.377 178.263 175.900 -0.023 0.000 1.146 44 Y CA 1.234 59.323 58.100 -0.019 0.000 1.182 44 Y CB -0.478 37.974 38.460 -0.013 0.000 0.983 44 Y HN 0.076 nan 8.280 nan 0.000 0.524 45 L N -1.177 120.112 121.223 0.110 0.000 2.056 45 L HA -0.212 4.128 4.340 0.000 0.000 0.207 45 L C 2.666 179.535 176.870 -0.001 0.000 1.078 45 L CA 1.025 55.895 54.840 0.050 0.000 0.749 45 L CB -0.823 41.259 42.059 0.039 0.000 0.901 45 L HN 0.210 nan 8.230 nan 0.000 0.433 46 A N 0.302 123.102 122.820 -0.032 0.000 1.883 46 A HA -0.230 4.090 4.320 0.000 0.000 0.217 46 A C 2.368 179.910 177.584 -0.071 0.000 1.186 46 A CA 1.654 53.649 52.037 -0.070 0.000 0.624 46 A CB -0.514 18.423 19.000 -0.104 0.000 0.822 46 A HN 0.323 nan 8.150 nan 0.000 0.444 47 R N -0.791 119.669 120.500 -0.066 0.000 2.096 47 R HA -0.095 4.245 4.340 0.000 0.000 0.235 47 R C 2.474 178.759 176.300 -0.025 0.000 1.127 47 R CA 1.486 57.554 56.100 -0.053 0.000 0.968 47 R CB -0.291 29.980 30.300 -0.049 0.000 0.861 47 R HN 0.506 nan 8.270 nan 0.000 0.440 48 R N 0.521 121.020 120.500 -0.002 0.000 2.066 48 R HA -0.071 4.269 4.340 0.000 0.000 0.232 48 R C 2.379 178.660 176.300 -0.031 0.000 1.131 48 R CA 1.174 57.273 56.100 -0.001 0.000 0.955 48 R CB -0.415 29.894 30.300 0.016 0.000 0.851 48 R HN 0.206 nan 8.270 nan 0.000 0.432 49 L N 0.313 121.508 121.223 -0.048 0.000 2.046 49 L HA -0.172 4.168 4.340 0.000 0.000 0.208 49 L C 2.728 179.544 176.870 -0.091 0.000 1.077 49 L CA 1.255 56.047 54.840 -0.080 0.000 0.747 49 L CB -0.630 41.367 42.059 -0.102 0.000 0.896 49 L HN 0.249 nan 8.230 nan 0.000 0.432 50 A N -0.073 122.698 122.820 -0.081 0.000 1.908 50 A HA -0.241 4.079 4.320 0.000 0.000 0.218 50 A C 2.176 179.720 177.584 -0.066 0.000 1.181 50 A CA 1.825 53.815 52.037 -0.078 0.000 0.627 50 A CB -0.456 18.501 19.000 -0.073 0.000 0.818 50 A HN 0.453 nan 8.150 nan 0.000 0.445 51 E N -0.881 119.288 120.200 -0.052 0.000 2.051 51 E HA -0.167 4.183 4.350 0.000 0.000 0.192 51 E C 2.390 178.959 176.600 -0.053 0.000 0.991 51 E CA 0.795 57.170 56.400 -0.042 0.000 0.799 51 E CB -0.133 29.552 29.700 -0.025 0.000 0.748 51 E HN 0.308 nan 8.360 nan 0.000 0.449 52 R N 0.554 121.016 120.500 -0.064 0.000 2.081 52 R HA -0.114 4.226 4.340 0.000 0.000 0.235 52 R C 2.329 178.554 176.300 -0.125 0.000 1.131 52 R CA 1.010 57.059 56.100 -0.085 0.000 0.960 52 R CB -0.584 29.663 30.300 -0.089 0.000 0.856 52 R HN 0.298 nan 8.270 nan 0.000 0.436 53 I N 0.432 120.924 120.570 -0.130 0.000 2.179 53 I HA -0.274 3.896 4.170 0.000 0.000 0.242 53 I C 2.501 178.557 176.117 -0.102 0.000 1.088 53 I CA 1.477 62.692 61.300 -0.142 0.000 1.357 53 I CB -0.417 37.507 38.000 -0.128 0.000 1.051 53 I HN 0.155 nan 8.210 nan 0.000 0.409 54 E N 1.369 121.524 120.200 -0.076 0.000 2.097 54 E HA -0.335 4.015 4.350 0.000 0.000 0.196 54 E C 2.198 178.769 176.600 -0.048 0.000 1.000 54 E CA 1.886 58.253 56.400 -0.054 0.000 0.804 54 E CB -0.293 29.381 29.700 -0.043 0.000 0.740 54 E HN 0.486 nan 8.360 nan 0.000 0.454 55 Q N -0.089 119.679 119.800 -0.052 0.000 2.167 55 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 55 Q C 2.146 178.121 176.000 -0.042 0.000 0.970 55 Q CA 1.716 57.496 55.803 -0.039 0.000 0.855 55 Q CB -0.055 28.663 28.738 -0.035 0.000 0.911 55 Q HN 0.509 nan 8.270 nan 0.000 0.438 56 I N 0.230 120.754 120.570 -0.076 0.000 2.339 56 I HA -0.124 4.046 4.170 0.000 0.000 0.245 56 I C 1.826 177.914 176.117 -0.048 0.000 1.096 56 I CA 0.699 61.952 61.300 -0.078 0.000 1.408 56 I CB 0.005 37.884 38.000 -0.201 0.000 1.092 56 I HN 0.085 nan 8.210 nan 0.000 0.423 57 E N 0.413 120.578 120.200 -0.057 0.000 2.452 57 E HA 0.116 4.466 4.350 0.000 0.000 0.197 57 E C 1.635 178.219 176.600 -0.026 0.000 1.022 57 E CA 0.745 57.123 56.400 -0.037 0.000 0.890 57 E CB 0.668 30.342 29.700 -0.044 0.000 0.918 57 E HN 0.505 nan 8.360 nan 0.000 0.496 58 G N 1.379 110.162 108.800 -0.027 0.000 2.205 58 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 58 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 58 G C 0.497 175.384 174.900 -0.020 0.000 0.980 58 G CA 0.402 45.490 45.100 -0.020 0.000 0.632 58 G HN 0.532 nan 8.290 nan 0.000 0.533 59 A N 0.269 123.074 122.820 -0.025 0.000 2.317 59 A HA 0.839 5.160 4.320 0.000 0.000 0.327 59 A C 0.562 178.128 177.584 -0.030 0.000 1.178 59 A CA 0.794 52.817 52.037 -0.024 0.000 0.817 59 A CB 1.049 20.036 19.000 -0.022 0.000 1.189 59 A HN 1.835 nan 8.150 nan 0.000 0.489 60 S N 0.985 116.669 115.700 -0.026 0.000 2.617 60 S HA 0.638 5.108 4.470 0.000 0.000 0.269 60 S C -0.267 174.313 174.600 -0.034 0.000 1.292 60 S CA -0.524 57.657 58.200 -0.031 0.000 1.010 60 S CB 1.183 64.368 63.200 -0.024 0.000 0.944 60 S HN 0.797 nan 8.310 nan 0.000 0.536 61 V N 2.897 122.786 119.914 -0.043 0.000 2.540 61 V HA 0.452 4.572 4.120 0.000 0.000 0.302 61 V C -2.379 173.686 176.094 -0.049 0.000 1.035 61 V CA -1.943 60.328 62.300 -0.048 0.000 0.873 61 V CB 1.253 33.037 31.823 -0.065 0.000 0.992 61 V HN 0.823 nan 8.190 nan 0.000 0.428 62 P HA 0.209 nan 4.420 nan 0.000 0.268 62 P C -0.938 176.310 177.300 -0.086 0.000 1.205 62 P CA 0.028 63.105 63.100 -0.038 0.000 0.771 62 P CB 0.602 32.299 31.700 -0.004 0.000 0.858 63 V N 3.149 123.006 119.914 -0.095 0.000 2.444 63 V HA 0.671 4.791 4.120 0.000 0.000 0.294 63 V C 0.625 176.609 176.094 -0.183 0.000 1.022 63 V CA -0.256 61.953 62.300 -0.153 0.000 0.850 63 V CB 1.701 33.451 31.823 -0.122 0.000 0.992 63 V HN 0.762 nan 8.190 nan 0.000 0.426 64 G N 3.427 112.008 108.800 -0.366 0.000 2.511 64 G HA2 0.770 4.731 3.960 0.000 0.000 0.318 64 G HA3 0.770 4.731 3.960 0.000 0.000 0.318 64 G C -1.082 173.642 174.900 -0.293 0.000 1.210 64 G CA -0.518 44.340 45.100 -0.404 0.000 0.969 64 G HN 0.623 nan 8.290 nan 0.000 0.484 65 E N -0.522 119.635 120.200 -0.072 0.000 2.222 65 E HA 0.453 4.803 4.350 0.000 0.000 0.267 65 E C -1.511 175.140 176.600 0.085 0.000 0.884 65 E CA -0.728 55.653 56.400 -0.031 0.000 0.764 65 E CB 2.838 32.524 29.700 -0.023 0.000 1.169 65 E HN 0.200 nan 8.360 nan 0.000 0.413 66 L N 2.588 123.846 121.223 0.059 0.000 2.362 66 L HA 0.351 4.691 4.340 0.000 0.000 0.275 66 L C -1.160 175.768 176.870 0.098 0.000 0.998 66 L CA -0.351 54.560 54.840 0.120 0.000 0.820 66 L CB 1.654 43.784 42.059 0.119 0.000 1.270 66 L HN 0.453 nan 8.230 nan 0.000 0.415 67 D N 5.289 125.764 120.400 0.125 0.000 2.472 67 D HA 0.265 4.905 4.640 0.000 0.000 0.234 67 D C 0.810 177.238 176.300 0.214 0.000 1.088 67 D CA -0.106 53.973 54.000 0.131 0.000 0.882 67 D CB 0.777 41.646 40.800 0.115 0.000 1.037 67 D HN 0.550 nan 8.370 nan 0.000 0.520 68 I N 1.383 122.059 120.570 0.176 0.000 2.330 68 I HA -0.173 3.997 4.170 0.000 0.000 0.229 68 I C 1.906 178.059 176.117 0.060 0.000 1.063 68 I CA 0.415 61.855 61.300 0.233 0.000 1.367 68 I CB -0.403 37.691 38.000 0.157 0.000 1.158 68 I HN 0.442 nan 8.210 nan 0.000 0.411 69 T N 1.023 115.578 114.554 0.002 0.000 13.019 69 T HA -0.301 4.050 4.350 0.000 0.000 0.419 69 T C 0.499 175.086 174.700 -0.188 0.000 1.441 69 T CA 1.895 63.948 62.100 -0.077 0.000 2.367 69 T CB -1.404 67.412 68.868 -0.086 0.000 2.820 69 T HN 0.145 nan 8.240 nan 0.000 0.680 70 L N 0.701 121.651 121.223 -0.454 0.000 2.540 70 L HA 0.365 4.705 4.340 0.000 0.000 0.215 70 L C 1.326 177.761 176.870 -0.726 0.000 1.204 70 L CA -0.204 54.223 54.840 -0.688 0.000 0.841 70 L CB -0.258 41.192 42.059 -1.014 0.000 1.420 70 L HN 0.694 nan 8.230 nan 0.000 0.519 71 Y N -2.280 118.027 120.300 0.012 0.000 4.899 71 Y HA -0.308 4.242 4.550 0.000 0.000 0.241 71 Y C 0.964 176.871 175.900 0.012 0.000 0.976 71 Y CA 0.536 58.643 58.100 0.011 0.000 1.952 71 Y CB -2.244 36.224 38.460 0.014 0.000 1.496 71 Y HN 0.585 nan 8.280 nan 0.000 0.545 92 P HA 0.585 nan 4.420 nan 0.000 0.269 92 P C -1.092 176.223 177.300 0.024 0.000 1.217 92 P CA 0.166 63.175 63.100 -0.153 0.000 0.783 92 P CB 0.209 31.842 31.700 -0.111 0.000 0.898 93 F N -2.299 117.641 119.950 -0.015 0.000 2.829 93 F HA 0.415 4.942 4.527 0.000 0.000 0.319 93 F C -2.346 173.446 175.800 -0.013 0.000 1.153 93 F CA -1.994 55.996 58.000 -0.015 0.000 0.912 93 F CB -0.813 38.177 39.000 -0.017 0.000 1.292 93 F HN 0.172 nan 8.300 nan 0.000 0.447 94 P HA -0.243 nan 4.420 nan 0.000 0.216 94 P C 1.108 178.452 177.300 0.072 0.000 0.860 94 P CA 3.163 66.329 63.100 0.110 0.000 1.042 94 P CB -0.149 31.628 31.700 0.129 0.000 0.716 95 V N -5.295 114.717 119.914 0.163 0.000 0.626 95 V HA -0.306 3.814 4.120 0.000 0.000 0.092 95 V C 0.651 176.779 176.094 0.056 0.000 1.542 95 V CA 2.295 64.666 62.300 0.118 0.000 3.297 95 V CB -2.800 29.036 31.823 0.022 0.000 0.565 95 V HN 0.376 nan 8.190 nan 0.000 0.574 96 T N 1.994 116.558 114.554 0.018 0.000 2.765 96 T HA 0.222 4.572 4.350 0.000 0.000 0.275 96 T C 0.663 175.375 174.700 0.019 0.000 1.007 96 T CA 1.552 63.658 62.100 0.010 0.000 1.175 96 T CB 0.089 68.954 68.868 -0.005 0.000 0.993 96 T HN 1.069 nan 8.240 nan 0.000 0.510 97 E N 1.262 121.473 120.200 0.018 0.000 2.883 97 E HA -0.231 4.119 4.350 0.000 0.000 0.271 97 E C -0.022 176.594 176.600 0.026 0.000 1.049 97 E CA 1.065 57.477 56.400 0.019 0.000 0.817 97 E CB -0.488 29.220 29.700 0.013 0.000 1.407 97 E HN 0.552 nan 8.360 nan 0.000 0.434 98 R N -0.141 120.380 120.500 0.036 0.000 2.758 98 R HA 0.446 4.786 4.340 0.000 0.000 0.265 98 R C -0.019 176.308 176.300 0.045 0.000 1.016 98 R CA -0.695 55.430 56.100 0.042 0.000 1.040 98 R CB 0.838 31.173 30.300 0.059 0.000 1.152 98 R HN 0.116 nan 8.270 nan 0.000 0.503 99 N N 0.687 119.411 118.700 0.041 0.000 2.645 99 N HA 0.074 4.814 4.740 0.000 0.000 0.233 99 N C -1.123 174.413 175.510 0.044 0.000 1.058 99 N CA -0.208 52.869 53.050 0.044 0.000 0.942 99 N CB 0.534 39.047 38.487 0.042 0.000 1.210 99 N HN 0.214 nan 8.380 nan 0.000 0.512 100 V N 5.238 125.185 119.914 0.056 0.000 2.415 100 V HA 0.181 4.301 4.120 0.000 0.000 0.267 100 V C 0.638 176.755 176.094 0.038 0.000 1.042 100 V CA -0.245 62.086 62.300 0.051 0.000 1.000 100 V CB -0.231 31.649 31.823 0.094 0.000 1.015 100 V HN 0.523 nan 8.190 nan 0.000 0.478 101 I N 6.561 127.135 120.570 0.006 0.000 2.306 101 I HA 0.311 4.481 4.170 0.000 0.000 0.288 101 I C 0.026 176.136 176.117 -0.010 0.000 1.036 101 I CA -0.296 61.018 61.300 0.022 0.000 1.221 101 I CB 0.884 38.883 38.000 -0.002 0.000 1.385 101 I HN 0.386 nan 8.210 nan 0.000 0.472 102 L N 6.935 128.171 121.223 0.022 0.000 2.416 102 L HA 0.342 4.682 4.340 0.000 0.000 0.272 102 L C -0.244 176.636 176.870 0.017 0.000 1.161 102 L CA -0.339 54.506 54.840 0.008 0.000 0.845 102 L CB 0.985 43.065 42.059 0.035 0.000 1.119 102 L HN 0.318 nan 8.230 nan 0.000 0.464 103 V N 2.094 122.003 119.914 -0.008 0.000 2.588 103 V HA 0.535 4.655 4.120 0.000 0.000 0.304 103 V C -0.668 175.434 176.094 0.014 0.000 1.042 103 V CA -0.551 61.750 62.300 0.002 0.000 0.877 103 V CB 2.001 33.806 31.823 -0.030 0.000 0.996 103 V HN 0.692 nan 8.190 nan 0.000 0.425 104 D N 1.382 121.802 120.400 0.034 0.000 2.602 104 D HA 0.305 4.945 4.640 0.000 0.000 0.236 104 D C 0.114 176.442 176.300 0.046 0.000 1.209 104 D CA -0.331 53.694 54.000 0.041 0.000 0.831 104 D CB 2.588 43.419 40.800 0.051 0.000 1.478 104 D HN 0.594 nan 8.370 nan 0.000 0.438 105 D N -0.040 120.388 120.400 0.046 0.000 2.137 105 D HA -0.005 4.635 4.640 0.000 0.000 0.202 105 D C 0.411 176.735 176.300 0.039 0.000 0.970 105 D CA 0.870 54.894 54.000 0.041 0.000 0.837 105 D CB 0.151 40.973 40.800 0.036 0.000 0.981 105 D HN 0.085 nan 8.370 nan 0.000 0.475 106 V N 0.711 120.652 119.914 0.045 0.000 2.686 106 V HA 0.325 4.445 4.120 0.000 0.000 0.306 106 V C -1.117 175.028 176.094 0.086 0.000 1.065 106 V CA -1.118 61.210 62.300 0.047 0.000 0.894 106 V CB 2.303 34.134 31.823 0.013 0.000 1.004 106 V HN 0.133 nan 8.190 nan 0.000 0.424 107 L N 4.859 126.141 121.223 0.098 0.000 2.272 107 L HA 0.572 4.912 4.340 0.000 0.000 0.289 107 L C -0.573 176.433 176.870 0.226 0.000 1.032 107 L CA 0.518 55.439 54.840 0.135 0.000 0.810 107 L CB 0.661 42.779 42.059 0.098 0.000 1.205 107 L HN 0.664 nan 8.230 nan 0.000 0.422 108 F N 1.490 121.471 119.950 0.051 0.000 2.056 108 F HA 0.082 4.609 4.527 -0.000 0.000 0.210 108 F C 1.715 177.559 175.800 0.073 0.000 1.238 108 F CA 0.364 58.408 58.000 0.074 0.000 1.288 108 F CB 0.683 39.722 39.000 0.065 0.000 1.811 108 F HN 0.504 nan 8.300 nan 0.000 0.251 109 T N -1.564 112.896 114.554 -0.157 0.000 2.995 109 T HA 0.169 4.519 4.350 0.000 0.000 0.269 109 T C 1.474 176.140 174.700 -0.057 0.000 1.091 109 T CA 1.147 63.100 62.100 -0.245 0.000 1.128 109 T CB -0.125 68.530 68.868 -0.355 0.000 0.891 109 T HN 1.054 nan 8.240 nan 0.000 0.492 110 G N 1.490 110.299 108.800 0.015 0.000 2.176 110 G HA2 -0.312 3.648 3.960 0.000 0.000 0.253 110 G HA3 -0.312 3.648 3.960 0.000 0.000 0.253 110 G C 1.038 175.950 174.900 0.021 0.000 0.979 110 G CA 0.349 45.468 45.100 0.032 0.000 0.641 110 G HN 0.553 nan 8.290 nan 0.000 0.530 111 R N -0.132 120.369 120.500 0.003 0.000 2.120 111 R HA -0.003 4.338 4.340 0.000 0.000 0.234 111 R C 2.644 178.963 176.300 0.032 0.000 1.123 111 R CA 1.810 57.914 56.100 0.008 0.000 0.975 111 R CB -0.474 29.819 30.300 -0.011 0.000 0.866 111 R HN 0.401 nan 8.270 nan 0.000 0.446 112 T N 0.520 115.102 114.554 0.046 0.000 2.821 112 T HA -0.076 4.274 4.350 0.000 0.000 0.267 112 T C 1.946 176.684 174.700 0.062 0.000 1.046 112 T CA 1.138 63.274 62.100 0.060 0.000 1.139 112 T CB -0.056 68.853 68.868 0.069 0.000 0.871 112 T HN -0.005 nan 8.240 nan 0.000 0.454 113 V N 1.419 121.367 119.914 0.056 0.000 2.287 113 V HA -0.194 3.926 4.120 0.000 0.000 0.248 113 V C 2.592 178.715 176.094 0.047 0.000 1.053 113 V CA 1.791 64.122 62.300 0.052 0.000 1.027 113 V CB -0.595 31.256 31.823 0.047 0.000 0.646 113 V HN 0.361 nan 8.190 nan 0.000 0.447 114 R N 0.113 120.637 120.500 0.040 0.000 2.094 114 R HA -0.221 4.119 4.340 0.000 0.000 0.239 114 R C 2.372 178.699 176.300 0.044 0.000 1.137 114 R CA 1.910 58.031 56.100 0.035 0.000 0.943 114 R CB -0.580 29.736 30.300 0.027 0.000 0.850 114 R HN 0.494 nan 8.270 nan 0.000 0.433 115 A N 0.579 123.433 122.820 0.057 0.000 1.917 115 A HA -0.182 4.138 4.320 0.000 0.000 0.219 115 A C 2.350 179.978 177.584 0.073 0.000 1.182 115 A CA 1.963 54.047 52.037 0.079 0.000 0.633 115 A CB -0.861 18.208 19.000 0.115 0.000 0.819 115 A HN 0.578 nan 8.150 nan 0.000 0.448 116 A N -0.855 122.009 122.820 0.073 0.000 1.933 116 A HA -0.100 4.220 4.320 0.000 0.000 0.218 116 A C 2.256 179.875 177.584 0.059 0.000 1.175 116 A CA 1.758 53.838 52.037 0.072 0.000 0.628 116 A CB -0.505 18.537 19.000 0.071 0.000 0.814 116 A HN 0.550 nan 8.150 nan 0.000 0.444 117 M N -0.564 119.065 119.600 0.048 0.000 2.132 117 M HA -0.139 4.341 4.480 0.000 0.000 0.263 117 M C 1.541 177.857 176.300 0.026 0.000 1.065 117 M CA 1.553 56.877 55.300 0.040 0.000 1.122 117 M CB -0.609 32.011 32.600 0.033 0.000 1.365 117 M HN 0.358 nan 8.290 nan 0.000 0.411 118 D N 0.815 121.225 120.400 0.017 0.000 2.104 118 D HA -0.138 4.502 4.640 0.000 0.000 0.194 118 D C 1.956 178.242 176.300 -0.023 0.000 0.994 118 D CA 1.772 55.770 54.000 -0.004 0.000 0.830 118 D CB -0.270 40.525 40.800 -0.009 0.000 0.959 118 D HN 0.340 nan 8.370 nan 0.000 0.452 119 A N 0.793 123.598 122.820 -0.025 0.000 1.978 119 A HA -0.154 4.166 4.320 0.000 0.000 0.220 119 A C 2.561 180.137 177.584 -0.013 0.000 1.170 119 A CA 1.285 53.294 52.037 -0.047 0.000 0.636 119 A CB -0.628 18.357 19.000 -0.025 0.000 0.810 119 A HN 0.163 nan 8.150 nan 0.000 0.448 120 V N -0.580 119.354 119.914 0.032 0.000 2.283 120 V HA -0.214 3.906 4.120 0.000 0.000 0.243 120 V C 2.430 178.529 176.094 0.008 0.000 1.039 120 V CA 2.038 64.374 62.300 0.059 0.000 1.016 120 V CB -0.584 31.299 31.823 0.099 0.000 0.650 120 V HN 0.579 nan 8.190 nan 0.000 0.449 121 M N -0.231 119.370 119.600 0.002 0.000 2.659 121 M HA -0.034 4.447 4.480 0.000 0.000 0.243 121 M C 1.053 177.333 176.300 -0.033 0.000 1.111 121 M CA 0.753 56.046 55.300 -0.012 0.000 1.070 121 M CB -0.283 32.316 32.600 -0.003 0.000 1.525 121 M HN 0.267 nan 8.290 nan 0.000 0.517 122 D N 0.102 120.472 120.400 -0.050 0.000 2.348 122 D HA 0.082 4.722 4.640 0.000 0.000 0.211 122 D C 1.426 177.675 176.300 -0.085 0.000 0.998 122 D CA 0.806 54.765 54.000 -0.068 0.000 0.873 122 D CB 0.331 41.078 40.800 -0.089 0.000 0.925 122 D HN 0.317 nan 8.370 nan 0.000 0.524 123 L N -1.299 119.866 121.223 -0.098 0.000 2.693 123 L HA 0.466 4.806 4.340 0.000 0.000 0.235 123 L C 1.012 177.812 176.870 -0.116 0.000 1.127 123 L CA -0.273 54.482 54.840 -0.141 0.000 0.914 123 L CB 0.680 42.594 42.059 -0.241 0.000 1.193 123 L HN -0.009 nan 8.230 nan 0.000 0.502 124 G N -0.051 108.707 108.800 -0.071 0.000 2.343 124 G HA2 0.182 4.142 3.960 0.000 0.000 0.289 124 G HA3 0.182 4.142 3.960 0.000 0.000 0.289 124 G C -1.630 173.257 174.900 -0.022 0.000 1.295 124 G CA -0.912 44.159 45.100 -0.048 0.000 0.869 124 G HN -0.133 nan 8.290 nan 0.000 0.522 125 R N 1.553 122.046 120.500 -0.011 0.000 2.352 125 R HA 0.429 4.769 4.340 0.000 0.000 0.304 125 R C -2.579 173.728 176.300 0.011 0.000 1.104 125 R CA -1.610 54.490 56.100 0.000 0.000 0.991 125 R CB 1.834 32.132 30.300 -0.003 0.000 1.140 125 R HN 0.492 nan 8.270 nan 0.000 0.540 126 P HA 0.139 nan 4.420 nan 0.000 0.276 126 P C 0.314 177.630 177.300 0.028 0.000 1.244 126 P CA -0.204 62.916 63.100 0.034 0.000 0.801 126 P CB 1.143 32.874 31.700 0.052 0.000 1.006 127 A N 2.940 125.778 122.820 0.029 0.000 1.933 127 A HA -0.100 4.220 4.320 0.000 0.000 0.218 127 A C 1.149 178.749 177.584 0.026 0.000 1.175 127 A CA 1.358 53.409 52.037 0.024 0.000 0.628 127 A CB -0.493 18.522 19.000 0.025 0.000 0.814 127 A HN 0.772 nan 8.150 nan 0.000 0.444 128 R N -2.583 117.938 120.500 0.034 0.000 2.765 128 R HA 0.646 4.986 4.340 0.000 0.000 0.277 128 R C -1.971 174.356 176.300 0.046 0.000 1.028 128 R CA -0.832 55.289 56.100 0.036 0.000 0.860 128 R CB 0.423 30.743 30.300 0.034 0.000 1.270 128 R HN 0.060 nan 8.270 nan 0.000 0.484 129 I N 1.379 121.976 120.570 0.045 0.000 2.465 129 I HA 0.363 4.533 4.170 0.000 0.000 0.291 129 I C -0.365 175.786 176.117 0.057 0.000 1.014 129 I CA -0.841 60.491 61.300 0.053 0.000 1.093 129 I CB 2.219 40.248 38.000 0.049 0.000 1.267 129 I HN 0.506 nan 8.210 nan 0.000 0.431 130 Q N 4.519 124.367 119.800 0.080 0.000 2.416 130 Q HA 0.722 5.062 4.340 0.000 0.000 0.279 130 Q C -1.568 174.504 176.000 0.121 0.000 1.101 130 Q CA -1.045 54.824 55.803 0.111 0.000 0.830 130 Q CB 3.411 32.274 28.738 0.207 0.000 1.402 130 Q HN 0.400 nan 8.270 nan 0.000 0.445 131 L N 0.600 121.906 121.223 0.139 0.000 2.438 131 L HA 0.788 5.128 4.340 0.000 0.000 0.270 131 L C -1.882 175.117 176.870 0.215 0.000 0.972 131 L CA -0.240 54.680 54.840 0.133 0.000 0.831 131 L CB 1.905 44.010 42.059 0.076 0.000 1.273 131 L HN 0.689 nan 8.230 nan 0.000 0.405 132 A N 4.924 127.862 122.820 0.197 0.000 2.343 132 A HA 0.845 5.165 4.320 0.000 0.000 0.316 132 A C -1.095 176.558 177.584 0.116 0.000 1.104 132 A CA -0.178 51.989 52.037 0.217 0.000 0.768 132 A CB 1.491 20.573 19.000 0.137 0.000 1.213 132 A HN 1.267 nan 8.150 nan 0.000 0.456 133 V N 1.249 121.230 119.914 0.112 0.000 2.962 133 V HA 0.636 4.756 4.120 0.000 0.000 0.313 133 V C 0.512 176.647 176.094 0.068 0.000 1.099 133 V CA -0.591 61.756 62.300 0.077 0.000 0.971 133 V CB 1.498 33.364 31.823 0.072 0.000 1.028 133 V HN 0.943 nan 8.190 nan 0.000 0.430 134 L N 3.530 124.784 121.223 0.051 0.000 2.095 134 L HA 0.356 4.696 4.340 0.000 0.000 0.204 134 L C 0.761 177.655 176.870 0.039 0.000 1.080 134 L CA 2.447 57.312 54.840 0.042 0.000 0.759 134 L CB 0.361 42.440 42.059 0.033 0.000 0.914 134 L HN 0.995 nan 8.230 nan 0.000 0.439 135 V N -1.591 118.345 119.914 0.036 0.000 2.841 135 V HA 0.557 4.677 4.120 0.000 0.000 0.310 135 V C -1.602 174.514 176.094 0.036 0.000 1.090 135 V CA -0.822 61.496 62.300 0.029 0.000 0.930 135 V CB 1.804 33.635 31.823 0.015 0.000 1.014 135 V HN 0.207 nan 8.190 nan 0.000 0.425 136 D N 4.083 124.503 120.400 0.034 0.000 2.381 136 D HA 0.437 5.077 4.640 0.000 0.000 0.235 136 D C 0.730 177.049 176.300 0.032 0.000 1.068 136 D CA -0.539 53.487 54.000 0.044 0.000 0.832 136 D CB 1.864 42.685 40.800 0.035 0.000 1.101 136 D HN 0.826 nan 8.370 nan 0.000 0.515 137 R N 2.780 123.310 120.500 0.050 0.000 2.427 137 R HA 0.490 4.830 4.340 0.000 0.000 0.262 137 R C 1.114 177.451 176.300 0.062 0.000 0.943 137 R CA -0.142 55.981 56.100 0.038 0.000 1.081 137 R CB 0.035 30.317 30.300 -0.029 0.000 1.166 137 R HN 0.425 nan 8.270 nan 0.000 0.534 138 G N 1.548 110.368 108.800 0.034 0.000 2.698 138 G HA2 -0.299 3.661 3.960 0.000 0.000 0.233 138 G HA3 -0.299 3.661 3.960 0.000 0.000 0.233 138 G C -0.208 174.711 174.900 0.031 0.000 1.352 138 G CA -0.236 44.798 45.100 -0.110 0.000 0.879 138 G HN 0.592 nan 8.290 nan 0.000 0.567 139 H N -2.202 116.961 119.070 0.154 0.000 2.903 139 H HA -0.137 4.419 4.556 0.000 0.000 0.285 139 H C 1.224 176.551 175.328 -0.001 0.000 1.231 139 H CA 1.422 57.537 56.048 0.112 0.000 1.135 139 H CB -1.265 28.650 29.762 0.256 0.000 1.328 139 H HN 0.811 nan 8.280 nan 0.000 0.388 140 R N 1.474 122.010 120.500 0.060 0.000 2.640 140 R HA 0.052 4.392 4.340 0.000 0.000 0.270 140 R C 1.244 177.533 176.300 -0.018 0.000 1.024 140 R CA 0.760 56.869 56.100 0.014 0.000 1.085 140 R CB 0.395 30.703 30.300 0.014 0.000 0.963 140 R HN 0.456 nan 8.270 nan 0.000 0.426 141 E N 2.914 123.087 120.200 -0.046 0.000 2.630 141 E HA 0.172 4.522 4.350 0.000 0.000 0.218 141 E C -0.437 176.145 176.600 -0.030 0.000 0.977 141 E CA 0.030 56.401 56.400 -0.048 0.000 1.038 141 E CB 0.494 30.143 29.700 -0.085 0.000 1.051 141 E HN 0.319 nan 8.360 nan 0.000 0.487 142 L N 1.354 122.566 121.223 -0.019 0.000 2.424 142 L HA 0.362 4.702 4.340 0.000 0.000 0.258 142 L C -2.339 174.529 176.870 -0.004 0.000 0.995 142 L CA -2.205 52.630 54.840 -0.010 0.000 0.821 142 L CB 2.526 44.581 42.059 -0.006 0.000 1.383 142 L HN -0.206 nan 8.230 nan 0.000 0.410 143 P HA 0.169 nan 4.420 nan 0.000 0.238 143 P C -0.559 176.741 177.300 -0.001 0.000 1.714 143 P CA 0.475 63.574 63.100 -0.003 0.000 0.908 143 P CB -0.309 31.389 31.700 -0.003 0.000 1.893 144 I N 2.185 122.757 120.570 0.003 0.000 2.474 144 I HA 0.424 4.594 4.170 0.000 0.000 0.294 144 I C 0.360 176.481 176.117 0.007 0.000 1.005 144 I CA -1.103 60.201 61.300 0.007 0.000 1.113 144 I CB 1.948 39.957 38.000 0.015 0.000 1.289 144 I HN 0.008 nan 8.210 nan 0.000 0.436 145 R N 5.014 125.514 120.500 0.001 0.000 2.808 145 R HA 0.862 5.202 4.340 0.000 0.000 0.272 145 R C -1.252 175.043 176.300 -0.008 0.000 0.995 145 R CA -0.865 55.232 56.100 -0.005 0.000 0.917 145 R CB 0.953 31.241 30.300 -0.020 0.000 1.217 145 R HN 0.528 nan 8.270 nan 0.000 0.471 146 A N 0.792 123.608 122.820 -0.006 0.000 2.327 146 A HA 0.333 4.653 4.320 0.000 0.000 0.283 146 A C -0.184 177.352 177.584 -0.080 0.000 1.127 146 A CA -0.565 51.470 52.037 -0.004 0.000 0.810 146 A CB 0.241 19.261 19.000 0.033 0.000 1.066 146 A HN 0.836 nan 8.150 nan 0.000 0.492 147 D N 0.479 120.793 120.400 -0.144 0.000 2.183 147 D HA 0.065 4.705 4.640 0.000 0.000 0.205 147 D C -0.562 175.303 176.300 -0.725 0.000 0.962 147 D CA 1.563 55.284 54.000 -0.464 0.000 0.849 147 D CB 0.104 40.547 40.800 -0.596 0.000 0.978 147 D HN 0.521 nan 8.370 nan 0.000 0.488 148 F N 0.283 120.240 119.950 0.012 0.000 2.529 148 F HA 0.405 4.932 4.527 0.000 0.000 0.320 148 F C -0.227 175.582 175.800 0.014 0.000 1.118 148 F CA -0.977 57.031 58.000 0.013 0.000 0.915 148 F CB 2.244 41.251 39.000 0.011 0.000 1.161 148 F HN -0.438 nan 8.300 nan 0.000 0.445 149 V N 2.414 122.425 119.914 0.161 0.000 2.525 149 V HA 0.398 4.518 4.120 0.000 0.000 0.299 149 V C 0.693 176.840 176.094 0.088 0.000 1.034 149 V CA -0.534 61.826 62.300 0.100 0.000 0.863 149 V CB 1.462 33.317 31.823 0.053 0.000 0.999 149 V HN 0.993 nan 8.190 nan 0.000 0.423 150 G N 3.744 112.588 108.800 0.074 0.000 2.433 150 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 150 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 150 G C 0.503 175.429 174.900 0.043 0.000 1.186 150 G CA 0.982 46.116 45.100 0.056 0.000 0.779 150 G HN 0.589 nan 8.290 nan 0.000 0.543 151 K N -0.363 120.059 120.400 0.036 0.000 2.557 151 K HA 0.223 4.543 4.320 0.000 0.000 0.257 151 K C -1.838 174.775 176.600 0.021 0.000 0.933 151 K CA -0.667 55.636 56.287 0.026 0.000 0.820 151 K CB 1.071 33.583 32.500 0.021 0.000 1.330 151 K HN 0.136 nan 8.250 nan 0.000 0.432 152 N N 1.863 120.573 118.700 0.016 0.000 2.422 152 N HA 0.221 4.961 4.740 0.000 0.000 0.264 152 N C -1.320 174.193 175.510 0.006 0.000 1.063 152 N CA -0.424 52.632 53.050 0.009 0.000 0.959 152 N CB 1.553 40.042 38.487 0.003 0.000 1.087 152 N HN 0.127 nan 8.380 nan 0.000 0.483 153 V N 4.585 124.502 119.914 0.006 0.000 2.304 153 V HA 0.316 4.437 4.120 0.000 0.000 0.278 153 V C -2.121 173.977 176.094 0.008 0.000 1.018 153 V CA -1.855 60.448 62.300 0.006 0.000 0.814 153 V CB 1.006 32.832 31.823 0.005 0.000 1.021 153 V HN 0.582 nan 8.190 nan 0.000 0.440 154 P HA 0.221 nan 4.420 nan 0.000 0.264 154 P C 0.002 177.332 177.300 0.050 0.000 1.193 154 P CA 0.526 63.635 63.100 0.013 0.000 0.763 154 P CB 0.464 32.170 31.700 0.010 0.000 0.810 155 T N -0.968 113.658 114.554 0.121 0.000 2.841 155 T HA 0.656 5.006 4.350 0.000 0.000 0.296 155 T C -0.274 174.599 174.700 0.288 0.000 1.166 155 T CA -0.864 61.334 62.100 0.165 0.000 1.007 155 T CB 1.147 70.093 68.868 0.131 0.000 1.253 155 T HN 0.269 nan 8.240 nan 0.000 0.511 156 S N 0.164 115.947 115.700 0.139 0.000 2.646 156 S HA 0.467 4.937 4.470 0.000 0.000 0.276 156 S C 1.139 175.689 174.600 -0.083 0.000 1.222 156 S CA -0.809 57.446 58.200 0.092 0.000 1.014 156 S CB 1.669 64.894 63.200 0.042 0.000 0.991 156 S HN 0.865 nan 8.310 nan 0.000 0.533 157 R N 1.431 121.800 120.500 -0.218 0.000 2.127 157 R HA -0.106 4.234 4.340 0.000 0.000 0.238 157 R C 2.297 178.539 176.300 -0.098 0.000 1.134 157 R CA 2.233 58.129 56.100 -0.339 0.000 0.975 157 R CB -1.054 29.133 30.300 -0.188 0.000 0.865 157 R HN 0.864 nan 8.270 nan 0.000 0.447 158 S N -0.911 114.760 115.700 -0.050 0.000 2.470 158 S HA 0.030 4.501 4.470 0.000 0.000 0.225 158 S C 0.441 175.032 174.600 -0.016 0.000 1.006 158 S CA -0.094 58.099 58.200 -0.013 0.000 0.934 158 S CB -0.119 63.078 63.200 -0.004 0.000 0.778 158 S HN 0.341 nan 8.310 nan 0.000 0.517 159 E N 0.758 120.939 120.200 -0.031 0.000 2.409 159 E HA 0.338 4.688 4.350 0.000 0.000 0.257 159 E C -0.773 175.788 176.600 -0.065 0.000 1.150 159 E CA -0.136 56.248 56.400 -0.026 0.000 0.942 159 E CB 0.526 30.218 29.700 -0.014 0.000 0.979 159 E HN 0.287 nan 8.360 nan 0.000 0.447 160 L N 2.788 123.990 121.223 -0.035 0.000 2.365 160 L HA 0.377 4.717 4.340 0.000 0.000 0.273 160 L C -1.109 175.728 176.870 -0.055 0.000 1.000 160 L CA -0.848 53.950 54.840 -0.071 0.000 0.819 160 L CB 1.157 43.197 42.059 -0.031 0.000 1.284 160 L HN 0.438 nan 8.230 nan 0.000 0.418 161 I N 5.055 125.550 120.570 -0.126 0.000 2.315 161 I HA 0.275 4.445 4.170 0.000 0.000 0.291 161 I C -0.196 175.875 176.117 -0.078 0.000 1.006 161 I CA -0.379 60.872 61.300 -0.080 0.000 1.265 161 I CB 1.740 39.668 38.000 -0.119 0.000 1.387 161 I HN 0.204 nan 8.210 nan 0.000 0.475 162 V N 7.831 127.719 119.914 -0.044 0.000 2.357 162 V HA 0.347 4.467 4.120 0.000 0.000 0.284 162 V C 0.022 176.095 176.094 -0.036 0.000 1.018 162 V CA -0.670 61.571 62.300 -0.098 0.000 0.841 162 V CB 2.194 33.859 31.823 -0.263 0.000 0.991 162 V HN 0.387 nan 8.190 nan 0.000 0.437 163 V N 5.445 125.337 119.914 -0.037 0.000 2.347 163 V HA 0.416 4.536 4.120 0.000 0.000 0.280 163 V C 0.005 176.087 176.094 -0.020 0.000 1.021 163 V CA -0.554 61.737 62.300 -0.015 0.000 0.847 163 V CB 1.499 33.319 31.823 -0.005 0.000 0.990 163 V HN 0.903 nan 8.190 nan 0.000 0.444 164 E N 5.532 125.723 120.200 -0.015 0.000 2.166 164 E HA 0.655 5.005 4.350 0.000 0.000 0.275 164 E C -1.203 175.380 176.600 -0.028 0.000 0.941 164 E CA -0.558 55.827 56.400 -0.025 0.000 0.784 164 E CB 2.324 32.013 29.700 -0.019 0.000 1.115 164 E HN 0.500 nan 8.360 nan 0.000 0.399 165 L N 1.989 123.181 121.223 -0.051 0.000 2.365 165 L HA 0.205 4.545 4.340 0.000 0.000 0.273 165 L C 1.486 178.292 176.870 -0.108 0.000 1.000 165 L CA -0.515 54.286 54.840 -0.066 0.000 0.819 165 L CB 1.911 43.931 42.059 -0.065 0.000 1.284 165 L HN 0.670 nan 8.230 nan 0.000 0.418 166 S N 0.579 116.224 115.700 -0.092 0.000 2.392 166 S HA -0.245 4.225 4.470 0.000 0.000 0.232 166 S C 1.254 175.758 174.600 -0.161 0.000 1.041 166 S CA 1.677 59.817 58.200 -0.099 0.000 1.026 166 S CB -0.298 62.861 63.200 -0.067 0.000 0.845 166 S HN 0.766 nan 8.310 nan 0.000 0.465 167 E N 0.562 120.603 120.200 -0.265 0.000 2.265 167 E HA 0.028 4.378 4.350 0.000 0.000 0.196 167 E C 1.689 178.014 176.600 -0.458 0.000 0.996 167 E CA 1.069 57.205 56.400 -0.441 0.000 0.832 167 E CB -0.103 29.055 29.700 -0.903 0.000 0.756 167 E HN 0.540 nan 8.360 nan 0.000 0.491 168 V N -0.015 119.685 119.914 -0.356 0.000 3.431 168 V HA 0.028 4.148 4.120 0.000 0.000 0.255 168 V C 0.506 176.527 176.094 -0.123 0.000 1.403 168 V CA 0.583 62.747 62.300 -0.227 0.000 1.101 168 V CB 0.508 32.214 31.823 -0.196 0.000 0.891 168 V HN 0.133 nan 8.190 nan 0.000 0.446 169 D N 0.046 120.380 120.400 -0.109 0.000 2.469 169 D HA 0.265 4.905 4.640 0.000 0.000 0.213 169 D C 1.736 178.003 176.300 -0.056 0.000 1.135 169 D CA 1.062 55.021 54.000 -0.068 0.000 0.834 169 D CB 1.510 42.277 40.800 -0.055 0.000 1.009 169 D HN 0.444 nan 8.370 nan 0.000 0.507 170 G N 2.111 110.870 108.800 -0.068 0.000 2.234 170 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 170 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 170 G C 0.430 175.305 174.900 -0.041 0.000 0.987 170 G CA 0.702 45.771 45.100 -0.051 0.000 0.625 170 G HN 0.493 nan 8.290 nan 0.000 0.532 171 I N -3.737 116.808 120.570 -0.041 0.000 3.004 171 I HA 0.694 4.864 4.170 0.000 0.000 0.305 171 I C -1.919 174.182 176.117 -0.028 0.000 1.312 171 I CA -1.402 59.881 61.300 -0.029 0.000 0.992 171 I CB 1.989 39.979 38.000 -0.017 0.000 1.282 171 I HN -0.186 nan 8.210 nan 0.000 0.449 172 D N 3.480 123.869 120.400 -0.019 0.000 2.317 172 D HA 0.497 5.137 4.640 0.000 0.000 0.234 172 D C -0.878 175.420 176.300 -0.004 0.000 1.112 172 D CA 0.363 54.355 54.000 -0.013 0.000 0.840 172 D CB 1.436 42.231 40.800 -0.009 0.000 1.078 172 D HN 0.652 nan 8.370 nan 0.000 0.486 173 Q N 1.229 121.028 119.800 -0.000 0.000 2.574 173 Q HA 0.405 4.745 4.340 0.000 0.000 0.265 173 Q C -2.288 173.721 176.000 0.015 0.000 0.975 173 Q CA -0.669 55.140 55.803 0.009 0.000 0.923 173 Q CB 1.427 30.172 28.738 0.013 0.000 1.518 173 Q HN 0.191 nan 8.270 nan 0.000 0.401 174 V N 2.774 122.699 119.914 0.019 0.000 2.487 174 V HA 0.777 4.897 4.120 0.000 0.000 0.298 174 V C -0.546 175.570 176.094 0.038 0.000 1.028 174 V CA -0.167 62.147 62.300 0.024 0.000 0.860 174 V CB 1.527 33.360 31.823 0.016 0.000 0.991 174 V HN 0.848 nan 8.190 nan 0.000 0.427 175 S N 4.583 120.325 115.700 0.069 0.000 2.651 175 S HA 0.794 5.264 4.470 0.000 0.000 0.279 175 S C -1.018 173.661 174.600 0.133 0.000 1.148 175 S CA -0.883 57.371 58.200 0.090 0.000 0.837 175 S CB 2.017 65.293 63.200 0.128 0.000 1.138 175 S HN 0.440 nan 8.310 nan 0.000 0.478 176 I N 2.121 122.735 120.570 0.074 0.000 2.354 176 I HA 0.477 4.647 4.170 0.000 0.000 0.292 176 I C -0.559 175.583 176.117 0.041 0.000 0.989 176 I CA -0.414 60.928 61.300 0.071 0.000 1.188 176 I CB 1.134 39.140 38.000 0.009 0.000 1.342 176 I HN 0.668 nan 8.210 nan 0.000 0.457 177 H N 3.590 122.640 119.070 -0.033 0.000 2.754 177 H HA 0.614 5.170 4.556 -0.000 0.000 0.352 177 H C -1.027 174.285 175.328 -0.026 0.000 1.213 177 H CA -0.843 55.189 56.048 -0.026 0.000 1.244 177 H CB 1.749 31.495 29.762 -0.026 0.000 1.843 177 H HN 0.491 nan 8.280 nan 0.000 0.587 178 E N 1.049 121.313 120.200 0.108 0.000 2.313 178 E HA 0.244 4.594 4.350 0.000 0.000 0.280 178 E C -1.050 175.581 176.600 0.050 0.000 0.898 178 E CA -0.865 55.566 56.400 0.052 0.000 0.803 178 E CB 0.927 30.636 29.700 0.016 0.000 1.286 178 E HN 0.231 nan 8.360 nan 0.000 0.401 179 K N 0.000 120.425 120.400 0.042 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.307 56.287 0.033 0.000 0.838 179 K CB 0.000 32.516 32.500 0.026 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543