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 2h16_1_B DATA FIRST_RESID 15 DATA SEQUENCE QEHKVIIVGL DNAGKTTILY QFSMNEVVHT XXXXXXXVEE IVINNTRFLM DATA SEQUENCE WDIGXXXXXX SSWNTYYTNT EFVIVVVDST DRERISVTRE ELYKMLAHED DATA SEQUENCE LRKAGLLIFA NKQDVKECMT VAEISQFLKL TSIKDHQWHI QACCALTGEG DATA SEQUENCE LCQGLEWMMS RL 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.895 176.000 -0.175 0.000 1.003 15 Q CA 0.000 55.721 55.803 -0.136 0.000 1.022 15 Q CB 0.000 28.629 28.738 -0.182 0.000 1.108 16 E N 2.450 122.562 120.200 -0.146 0.000 2.200 16 E HA 0.323 4.671 4.350 -0.003 0.000 0.283 16 E C -0.694 175.811 176.600 -0.159 0.000 1.015 16 E CA -0.647 55.699 56.400 -0.090 0.000 0.819 16 E CB 0.855 30.556 29.700 0.001 0.000 1.081 16 E HN 0.705 nan 8.360 nan 0.000 0.397 17 H N 2.483 121.524 119.070 -0.048 0.000 2.652 17 H HA 0.207 4.761 4.556 -0.003 0.000 0.298 17 H C 0.044 175.532 175.328 0.266 0.000 1.076 17 H CA -0.211 55.874 56.048 0.062 0.000 1.360 17 H CB 0.996 30.712 29.762 -0.076 0.000 1.421 17 H HN 0.091 nan 8.280 nan 0.000 0.464 18 K N 2.733 123.362 120.400 0.382 0.000 2.249 18 K HA 0.366 4.684 4.320 -0.003 0.000 0.280 18 K C -0.498 176.422 176.600 0.533 0.000 1.033 18 K CA -0.431 56.153 56.287 0.495 0.000 0.946 18 K CB 1.363 34.161 32.500 0.497 0.000 1.005 18 K HN 0.229 nan 8.250 nan 0.000 0.469 19 V N 4.736 124.993 119.914 0.572 0.000 2.686 19 V HA 0.415 4.533 4.120 -0.003 0.000 0.306 19 V C -0.364 176.040 176.094 0.516 0.000 1.065 19 V CA -1.016 61.586 62.300 0.504 0.000 0.894 19 V CB 1.624 33.697 31.823 0.417 0.000 1.004 19 V HN 0.680 nan 8.190 nan 0.000 0.424 20 I N 2.227 123.043 120.570 0.410 0.000 2.493 20 I HA 0.731 4.900 4.170 -0.003 0.000 0.298 20 I C -0.831 175.463 176.117 0.295 0.000 0.998 20 I CA -0.629 60.896 61.300 0.375 0.000 1.137 20 I CB 1.871 40.058 38.000 0.312 0.000 1.310 20 I HN 0.431 nan 8.210 nan 0.000 0.445 21 I N 6.697 127.433 120.570 0.276 0.000 2.389 21 I HA 0.533 4.702 4.170 -0.003 0.000 0.288 21 I C -0.335 175.887 176.117 0.175 0.000 0.999 21 I CA -0.917 60.516 61.300 0.221 0.000 1.129 21 I CB 1.791 39.913 38.000 0.202 0.000 1.288 21 I HN 0.573 nan 8.210 nan 0.000 0.444 22 V N 2.511 122.511 119.914 0.144 0.000 3.040 22 V HA 1.118 5.237 4.120 -0.003 0.000 0.312 22 V C -0.152 175.993 176.094 0.085 0.000 1.115 22 V CA -0.492 61.877 62.300 0.114 0.000 0.998 22 V CB 1.644 33.538 31.823 0.119 0.000 1.042 22 V HN 0.970 nan 8.190 nan 0.000 0.433 23 G N 0.991 109.831 108.800 0.067 0.000 2.328 23 G HA2 0.393 4.352 3.960 -0.003 0.000 0.299 23 G HA3 0.393 4.352 3.960 -0.003 0.000 0.299 23 G C -1.349 173.574 174.900 0.038 0.000 1.435 23 G CA -0.884 44.246 45.100 0.049 0.000 0.865 23 G HN 0.967 nan 8.290 nan 0.000 0.601 24 L N 0.983 122.223 121.223 0.029 0.000 2.473 24 L HA 0.225 4.563 4.340 -0.003 0.000 0.265 24 L C 0.824 177.702 176.870 0.015 0.000 1.243 24 L CA -0.628 54.224 54.840 0.020 0.000 0.822 24 L CB 0.228 42.296 42.059 0.015 0.000 1.101 24 L HN 0.758 nan 8.230 nan 0.000 0.507 25 D N 0.698 121.104 120.400 0.010 0.000 2.443 25 D HA -0.099 4.540 4.640 -0.003 0.000 0.239 25 D C 0.373 176.671 176.300 -0.003 0.000 1.136 25 D CA -0.034 53.968 54.000 0.004 0.000 0.879 25 D CB 0.551 41.351 40.800 0.001 0.000 1.195 25 D HN 0.663 nan 8.370 nan 0.000 0.443 26 N N 0.140 118.835 118.700 -0.009 0.000 2.948 26 N HA -0.241 4.498 4.740 -0.003 0.000 0.239 26 N C 0.945 176.445 175.510 -0.017 0.000 0.954 26 N CA 1.331 54.371 53.050 -0.017 0.000 0.941 26 N CB -1.218 37.259 38.487 -0.017 0.000 1.101 26 N HN 0.561 nan 8.380 nan 0.000 0.579 27 A N -0.174 122.640 122.820 -0.010 0.000 1.930 27 A HA 0.430 4.748 4.320 -0.003 0.000 0.217 27 A C 1.807 179.380 177.584 -0.018 0.000 1.175 27 A CA 2.048 54.082 52.037 -0.006 0.000 0.627 27 A CB -0.416 18.590 19.000 0.011 0.000 0.815 27 A HN 1.487 nan 8.150 nan 0.000 0.443 28 G N -1.547 107.235 108.800 -0.030 0.000 2.148 28 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.120 28 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.120 28 G C 0.661 175.515 174.900 -0.076 0.000 1.034 28 G CA 0.444 45.509 45.100 -0.059 0.000 0.710 28 G HN 0.411 nan 8.290 nan 0.000 0.495 29 K N -0.078 120.296 120.400 -0.044 0.000 2.026 29 K HA -0.052 4.267 4.320 -0.003 0.000 0.208 29 K C 2.537 179.098 176.600 -0.065 0.000 1.048 29 K CA 1.859 58.122 56.287 -0.040 0.000 0.929 29 K CB -0.270 32.237 32.500 0.012 0.000 0.713 29 K HN 0.295 nan 8.250 nan 0.000 0.439 30 T N 0.951 115.477 114.554 -0.046 0.000 2.708 30 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 30 T C 1.989 176.655 174.700 -0.055 0.000 1.037 30 T CA 1.932 64.009 62.100 -0.039 0.000 1.146 30 T CB -0.455 68.389 68.868 -0.039 0.000 0.865 30 T HN 0.299 nan 8.240 nan 0.000 0.435 31 T N 2.150 116.650 114.554 -0.090 0.000 2.788 31 T HA 0.051 4.400 4.350 -0.003 0.000 0.268 31 T C 2.007 176.640 174.700 -0.110 0.000 1.044 31 T CA 0.837 62.883 62.100 -0.089 0.000 1.139 31 T CB -0.389 68.412 68.868 -0.112 0.000 0.867 31 T HN 0.311 nan 8.240 nan 0.000 0.454 32 I N 0.473 120.894 120.570 -0.248 0.000 2.202 32 I HA -0.117 4.051 4.170 -0.003 0.000 0.242 32 I C 2.332 178.003 176.117 -0.743 0.000 1.091 32 I CA 0.834 61.819 61.300 -0.525 0.000 1.368 32 I CB -0.308 37.327 38.000 -0.609 0.000 1.058 32 I HN 0.165 nan 8.210 nan 0.000 0.410 33 L N 0.299 121.243 121.223 -0.465 0.000 2.046 33 L HA -0.262 4.076 4.340 -0.003 0.000 0.208 33 L C 2.460 179.263 176.870 -0.112 0.000 1.077 33 L CA 1.857 56.509 54.840 -0.314 0.000 0.747 33 L CB -1.075 40.940 42.059 -0.074 0.000 0.896 33 L HN 0.258 nan 8.230 nan 0.000 0.432 34 Y N 0.077 120.280 120.300 -0.163 0.000 2.081 34 Y HA -0.319 4.230 4.550 -0.002 0.000 0.280 34 Y C 2.505 178.359 175.900 -0.076 0.000 1.163 34 Y CA 2.294 60.340 58.100 -0.089 0.000 1.135 34 Y CB -0.225 38.185 38.460 -0.084 0.000 0.970 34 Y HN 0.308 nan 8.280 nan 0.000 0.498 35 Q N -0.726 119.041 119.800 -0.054 0.000 2.224 35 Q HA -0.132 4.206 4.340 -0.003 0.000 0.203 35 Q C 2.108 178.096 176.000 -0.020 0.000 0.970 35 Q CA 0.987 56.733 55.803 -0.095 0.000 0.865 35 Q CB -0.479 28.230 28.738 -0.048 0.000 0.922 35 Q HN 0.505 nan 8.270 nan 0.000 0.445 36 F N 1.369 121.254 119.950 -0.108 0.000 2.161 36 F HA -0.180 4.347 4.527 -0.001 0.000 0.300 36 F C 2.642 178.375 175.800 -0.111 0.000 1.089 36 F CA 1.410 59.350 58.000 -0.099 0.000 1.282 36 F CB -1.218 37.737 39.000 -0.075 0.000 1.010 36 F HN 0.103 nan 8.300 nan 0.000 0.485 37 S N -1.099 114.629 115.700 0.046 0.000 2.474 37 S HA -0.123 4.345 4.470 -0.003 0.000 0.235 37 S C 1.666 176.209 174.600 -0.095 0.000 0.997 37 S CA 0.785 58.959 58.200 -0.044 0.000 0.949 37 S CB -0.314 62.825 63.200 -0.102 0.000 0.766 37 S HN 0.185 nan 8.310 nan 0.000 0.517 38 M N 1.491 121.015 119.600 -0.127 0.000 2.441 38 M HA 0.313 4.791 4.480 -0.003 0.000 0.244 38 M C 0.589 176.860 176.300 -0.048 0.000 1.122 38 M CA -0.162 55.072 55.300 -0.111 0.000 1.041 38 M CB -1.240 31.268 32.600 -0.153 0.000 1.438 38 M HN 0.351 nan 8.290 nan 0.000 0.484 39 N N 2.174 120.864 118.700 -0.016 0.000 2.518 39 N HA -0.065 4.673 4.740 -0.003 0.000 0.266 39 N C 1.014 176.505 175.510 -0.032 0.000 1.196 39 N CA 0.230 53.277 53.050 -0.005 0.000 0.947 39 N CB 1.342 39.846 38.487 0.028 0.000 1.098 39 N HN 0.198 nan 8.380 nan 0.000 0.450 40 E N 2.681 122.863 120.200 -0.031 0.000 2.097 40 E HA -0.186 4.162 4.350 -0.003 0.000 0.196 40 E C 1.524 178.078 176.600 -0.077 0.000 1.000 40 E CA 1.688 58.061 56.400 -0.044 0.000 0.804 40 E CB 0.083 29.764 29.700 -0.032 0.000 0.740 40 E HN 0.593 nan 8.360 nan 0.000 0.454 41 V N -1.008 118.856 119.914 -0.083 0.000 3.217 41 V HA 0.052 4.170 4.120 -0.003 0.000 0.264 41 V C 1.241 177.236 176.094 -0.165 0.000 1.135 41 V CA 0.152 62.379 62.300 -0.121 0.000 1.142 41 V CB -0.004 31.757 31.823 -0.104 0.000 0.754 41 V HN -0.107 nan 8.190 nan 0.000 0.484 42 V N 1.376 121.213 119.914 -0.129 0.000 2.465 42 V HA 0.336 4.454 4.120 -0.003 0.000 0.279 42 V C 0.203 176.240 176.094 -0.096 0.000 1.045 42 V CA -0.532 61.705 62.300 -0.104 0.000 0.938 42 V CB 0.516 32.306 31.823 -0.055 0.000 0.986 42 V HN 0.558 nan 8.190 nan 0.000 0.467 43 H N 2.354 121.419 119.070 -0.009 0.000 2.897 43 H HA 0.148 4.701 4.556 -0.005 0.000 0.347 43 H C 0.919 176.240 175.328 -0.012 0.000 1.068 43 H CA 0.412 56.455 56.048 -0.008 0.000 1.426 43 H CB 0.588 30.348 29.762 -0.004 0.000 1.410 43 H HN 0.750 nan 8.280 nan 0.000 0.597 53 E N 2.645 122.738 120.200 -0.178 0.000 2.366 53 E HA 0.545 4.893 4.350 -0.003 0.000 0.278 53 E C -1.320 175.225 176.600 -0.093 0.000 0.923 53 E CA -0.326 56.021 56.400 -0.089 0.000 0.761 53 E CB 2.548 32.243 29.700 -0.008 0.000 1.231 53 E HN 0.652 nan 8.360 nan 0.000 0.443 54 E N 3.576 123.746 120.200 -0.050 0.000 2.200 54 E HA 0.412 4.760 4.350 -0.003 0.000 0.283 54 E C -0.672 175.955 176.600 0.045 0.000 1.015 54 E CA -0.447 55.948 56.400 -0.010 0.000 0.819 54 E CB 0.448 30.141 29.700 -0.012 0.000 1.081 54 E HN 0.356 nan 8.360 nan 0.000 0.397 55 I N 4.943 125.572 120.570 0.098 0.000 2.389 55 I HA 0.376 4.545 4.170 -0.003 0.000 0.288 55 I C -0.243 175.984 176.117 0.183 0.000 0.999 55 I CA -0.863 60.505 61.300 0.112 0.000 1.129 55 I CB 1.449 39.484 38.000 0.059 0.000 1.288 55 I HN 0.367 nan 8.210 nan 0.000 0.444 56 V N 7.666 127.668 119.914 0.147 0.000 2.417 56 V HA 0.508 4.626 4.120 -0.003 0.000 0.291 56 V C 0.100 176.298 176.094 0.173 0.000 1.024 56 V CA -0.502 61.905 62.300 0.177 0.000 0.861 56 V CB 2.231 34.152 31.823 0.163 0.000 0.985 56 V HN 0.442 nan 8.190 nan 0.000 0.436 57 I N 5.496 126.166 120.570 0.167 0.000 2.410 57 I HA 0.471 4.639 4.170 -0.003 0.000 0.286 57 I C 0.520 176.677 176.117 0.066 0.000 1.009 57 I CA -0.314 61.022 61.300 0.059 0.000 1.111 57 I CB 1.502 39.540 38.000 0.064 0.000 1.262 57 I HN 0.722 nan 8.210 nan 0.000 0.443 58 N N 3.871 122.578 118.700 0.011 0.000 1.518 58 N HA -0.381 4.357 4.740 -0.003 0.000 0.146 58 N C 0.986 176.618 175.510 0.203 0.000 0.621 58 N CA 2.199 55.321 53.050 0.121 0.000 1.108 58 N CB -0.793 37.714 38.487 0.032 0.000 1.310 58 N HN 0.765 nan 8.380 nan 0.000 0.457 59 N N 0.278 119.028 118.700 0.084 0.000 2.235 59 N HA 0.243 4.982 4.740 -0.003 0.000 0.209 59 N C -0.116 175.400 175.510 0.009 0.000 1.122 59 N CA 0.957 54.033 53.050 0.044 0.000 0.845 59 N CB 0.163 38.661 38.487 0.018 0.000 1.004 59 N HN 0.510 nan 8.380 nan 0.000 0.499 60 T N 0.920 115.471 114.554 -0.006 0.000 2.749 60 T HA 0.413 4.761 4.350 -0.003 0.000 0.287 60 T C -0.172 174.448 174.700 -0.133 0.000 0.970 60 T CA -0.428 61.600 62.100 -0.121 0.000 0.980 60 T CB 0.960 69.677 68.868 -0.251 0.000 0.924 60 T HN 0.352 nan 8.240 nan 0.000 0.456 61 R N 2.512 122.930 120.500 -0.138 0.000 2.229 61 R HA 0.485 4.824 4.340 -0.003 0.000 0.328 61 R C -0.975 175.224 176.300 -0.168 0.000 1.009 61 R CA -0.437 55.621 56.100 -0.070 0.000 0.864 61 R CB 0.787 31.078 30.300 -0.015 0.000 1.085 61 R HN 0.476 nan 8.270 nan 0.000 0.453 62 F N 2.493 122.486 119.950 0.072 0.000 2.450 62 F HA 0.352 4.877 4.527 -0.004 0.000 0.332 62 F C -0.095 175.712 175.800 0.012 0.000 1.093 62 F CA -1.150 56.899 58.000 0.082 0.000 1.003 62 F CB 1.364 40.378 39.000 0.023 0.000 1.151 62 F HN 0.194 nan 8.300 nan 0.000 0.474 63 L N 4.977 126.304 121.223 0.173 0.000 2.298 63 L HA 0.550 4.888 4.340 -0.003 0.000 0.284 63 L C -0.969 175.796 176.870 -0.174 0.000 1.013 63 L CA -0.624 54.148 54.840 -0.114 0.000 0.824 63 L CB 0.753 42.672 42.059 -0.234 0.000 1.221 63 L HN 0.516 nan 8.230 nan 0.000 0.418 64 M N 5.070 124.542 119.600 -0.212 0.000 2.227 64 M HA 0.352 4.830 4.480 -0.003 0.000 0.335 64 M C -1.267 174.947 176.300 -0.142 0.000 1.053 64 M CA -0.394 54.890 55.300 -0.028 0.000 0.973 64 M CB 1.876 34.561 32.600 0.141 0.000 1.623 64 M HN 0.461 nan 8.290 nan 0.000 0.434 65 W N 2.250 123.648 121.300 0.164 0.000 2.417 65 W HA 0.224 4.882 4.660 -0.002 0.000 0.315 65 W C -0.465 176.127 176.519 0.121 0.000 1.045 65 W CA -0.663 56.760 57.345 0.130 0.000 1.221 65 W CB 1.454 30.987 29.460 0.122 0.000 1.309 65 W HN 0.566 nan 8.180 nan 0.000 0.453 66 D N 3.902 124.471 120.400 0.282 0.000 2.374 66 D HA 0.112 4.751 4.640 -0.003 0.000 0.240 66 D C 0.046 176.462 176.300 0.194 0.000 1.229 66 D CA -0.171 53.946 54.000 0.195 0.000 0.895 66 D CB 0.503 41.373 40.800 0.117 0.000 1.046 66 D HN 0.004 nan 8.370 nan 0.000 0.498 67 I N 3.946 124.626 120.570 0.184 0.000 2.505 67 I HA 0.360 4.528 4.170 -0.003 0.000 0.287 67 I C 1.562 177.731 176.117 0.086 0.000 1.104 67 I CA 0.537 61.914 61.300 0.129 0.000 1.387 67 I CB -0.405 37.664 38.000 0.114 0.000 1.404 67 I HN 0.665 nan 8.210 nan 0.000 0.528 76 S N 0.682 116.370 115.700 -0.020 0.000 2.546 76 S HA 0.126 4.594 4.470 -0.003 0.000 0.290 76 S C -0.249 174.405 174.600 0.090 0.000 1.290 76 S CA 0.528 58.702 58.200 -0.044 0.000 1.069 76 S CB -0.661 62.572 63.200 0.056 0.000 0.846 76 S HN 0.766 nan 8.310 nan 0.000 0.495 77 W N 0.746 122.027 121.300 -0.032 0.000 4.141 77 W HA -0.223 4.435 4.660 -0.003 0.000 0.336 77 W C -0.091 176.399 176.519 -0.049 0.000 1.258 77 W CA 0.014 57.340 57.345 -0.033 0.000 0.747 77 W CB -1.980 27.467 29.460 -0.023 0.000 2.338 77 W HN 0.542 nan 8.180 nan 0.000 1.410 78 N N -0.376 118.349 118.700 0.040 0.000 2.272 78 N HA 0.786 5.525 4.740 -0.003 0.000 0.305 78 N C -0.206 175.237 175.510 -0.112 0.000 1.103 78 N CA -0.119 52.915 53.050 -0.026 0.000 0.791 78 N CB 2.273 40.728 38.487 -0.053 0.000 1.356 78 N HN -0.041 nan 8.380 nan 0.000 0.486 79 T N -0.055 114.413 114.554 -0.143 0.000 2.711 79 T HA 0.323 4.672 4.350 -0.003 0.000 0.302 79 T C -1.437 173.106 174.700 -0.261 0.000 1.373 79 T CA -0.544 61.408 62.100 -0.247 0.000 1.000 79 T CB -0.171 68.637 68.868 -0.099 0.000 1.483 79 T HN 0.321 nan 8.240 nan 0.000 0.499 80 Y N 1.203 121.459 120.300 -0.074 0.000 2.804 80 Y HA 0.305 4.853 4.550 -0.003 0.000 0.338 80 Y C 1.287 177.133 175.900 -0.090 0.000 1.252 80 Y CA 0.640 58.683 58.100 -0.095 0.000 1.576 80 Y CB -0.882 37.526 38.460 -0.086 0.000 1.223 80 Y HN 0.629 nan 8.280 nan 0.000 0.536 81 Y N 1.687 121.962 120.300 -0.040 0.000 2.903 81 Y HA 0.115 4.663 4.550 -0.003 0.000 0.338 81 Y C 1.077 176.979 175.900 0.002 0.000 1.265 81 Y CA -0.987 57.052 58.100 -0.102 0.000 1.532 81 Y CB -0.511 37.753 38.460 -0.327 0.000 1.293 81 Y HN 0.750 nan 8.280 nan 0.000 0.609 82 T N 0.118 114.680 114.554 0.013 0.000 2.903 82 T HA 0.234 4.582 4.350 -0.003 0.000 0.314 82 T C 0.501 175.232 174.700 0.051 0.000 1.078 82 T CA 0.472 62.597 62.100 0.041 0.000 1.114 82 T CB 0.129 69.019 68.868 0.037 0.000 0.987 82 T HN 2.263 nan 8.240 nan 0.000 0.548 83 N N 0.705 119.436 118.700 0.052 0.000 2.740 83 N HA -0.187 4.552 4.740 -0.003 0.000 0.248 83 N C -0.106 175.454 175.510 0.084 0.000 1.062 83 N CA 0.898 53.979 53.050 0.053 0.000 0.704 83 N CB -1.916 36.596 38.487 0.042 0.000 0.968 83 N HN 0.991 nan 8.380 nan 0.000 0.547 84 T N 0.658 115.263 114.554 0.085 0.000 2.761 84 T HA 0.092 4.440 4.350 -0.003 0.000 0.287 84 T C 1.315 176.054 174.700 0.065 0.000 0.931 84 T CA 0.142 62.313 62.100 0.118 0.000 1.164 84 T CB 0.682 69.604 68.868 0.089 0.000 0.876 84 T HN 0.483 nan 8.240 nan 0.000 0.534 85 E N 1.879 122.136 120.200 0.096 0.000 2.276 85 E HA 0.127 4.475 4.350 -0.003 0.000 0.193 85 E C -0.382 175.952 176.600 -0.443 0.000 0.983 85 E CA 0.604 56.926 56.400 -0.131 0.000 0.861 85 E CB 0.397 30.075 29.700 -0.037 0.000 0.817 85 E HN 0.513 nan 8.360 nan 0.000 0.485 86 F N -0.048 120.023 119.950 0.200 0.000 2.581 86 F HA 0.317 4.842 4.527 -0.003 0.000 0.311 86 F C -0.580 175.311 175.800 0.153 0.000 1.113 86 F CA -1.108 57.004 58.000 0.186 0.000 0.935 86 F CB 1.699 40.821 39.000 0.203 0.000 1.232 86 F HN -0.381 nan 8.300 nan 0.000 0.445 87 V N 4.479 124.563 119.914 0.283 0.000 2.417 87 V HA 0.447 4.566 4.120 -0.003 0.000 0.291 87 V C -0.124 176.083 176.094 0.189 0.000 1.024 87 V CA -0.653 61.748 62.300 0.168 0.000 0.861 87 V CB 1.628 33.453 31.823 0.004 0.000 0.985 87 V HN 0.536 nan 8.190 nan 0.000 0.436 88 I N 5.271 125.959 120.570 0.197 0.000 2.330 88 I HA 0.374 4.543 4.170 -0.003 0.000 0.289 88 I C -0.435 175.770 176.117 0.146 0.000 1.001 88 I CA -0.615 60.793 61.300 0.181 0.000 1.193 88 I CB 1.730 39.907 38.000 0.296 0.000 1.345 88 I HN 0.282 nan 8.210 nan 0.000 0.461 89 V N 7.566 127.530 119.914 0.084 0.000 2.370 89 V HA 0.268 4.386 4.120 -0.003 0.000 0.279 89 V C 0.178 176.336 176.094 0.105 0.000 1.029 89 V CA -0.648 61.691 62.300 0.065 0.000 0.870 89 V CB 1.658 33.478 31.823 -0.006 0.000 0.984 89 V HN 0.375 nan 8.190 nan 0.000 0.451 90 V N 6.149 126.133 119.914 0.116 0.000 2.383 90 V HA 0.395 4.513 4.120 -0.003 0.000 0.275 90 V C 0.004 176.141 176.094 0.072 0.000 1.036 90 V CA -0.470 61.905 62.300 0.126 0.000 0.889 90 V CB 1.604 33.485 31.823 0.097 0.000 0.985 90 V HN 0.604 nan 8.190 nan 0.000 0.459 91 V N 3.641 123.597 119.914 0.070 0.000 2.417 91 V HA 0.310 4.428 4.120 -0.003 0.000 0.291 91 V C -0.035 176.073 176.094 0.024 0.000 1.024 91 V CA -0.653 61.669 62.300 0.036 0.000 0.861 91 V CB 1.843 33.683 31.823 0.028 0.000 0.985 91 V HN 0.896 nan 8.190 nan 0.000 0.436 92 D N 3.311 123.714 120.400 0.005 0.000 2.342 92 D HA 0.084 4.722 4.640 -0.003 0.000 0.260 92 D C 1.239 177.527 176.300 -0.019 0.000 1.278 92 D CA 0.327 54.322 54.000 -0.009 0.000 0.910 92 D CB 1.268 42.059 40.800 -0.016 0.000 1.079 92 D HN 0.497 nan 8.370 nan 0.000 0.496 93 S N 1.916 117.607 115.700 -0.014 0.000 2.469 93 S HA -0.156 4.312 4.470 -0.003 0.000 0.238 93 S C 1.924 176.502 174.600 -0.037 0.000 0.998 93 S CA 1.420 59.606 58.200 -0.023 0.000 0.957 93 S CB -0.155 63.039 63.200 -0.010 0.000 0.764 93 S HN 0.775 nan 8.310 nan 0.000 0.514 94 T N -1.098 113.435 114.554 -0.034 0.000 3.067 94 T HA 0.027 4.375 4.350 -0.003 0.000 0.261 94 T C 0.596 175.267 174.700 -0.049 0.000 1.110 94 T CA 0.372 62.449 62.100 -0.038 0.000 1.113 94 T CB -0.186 68.664 68.868 -0.030 0.000 0.917 94 T HN 0.044 nan 8.240 nan 0.000 0.499 95 D N 1.441 121.809 120.400 -0.053 0.000 2.558 95 D HA 0.249 4.887 4.640 -0.003 0.000 0.221 95 D C 1.193 177.438 176.300 -0.093 0.000 1.143 95 D CA -0.316 53.648 54.000 -0.059 0.000 1.010 95 D CB 0.243 41.017 40.800 -0.043 0.000 1.068 95 D HN 0.318 nan 8.370 nan 0.000 0.511 96 R N 0.845 121.283 120.500 -0.103 0.000 2.115 96 R HA -0.067 4.271 4.340 -0.003 0.000 0.230 96 R C 1.661 177.876 176.300 -0.141 0.000 1.111 96 R CA 0.714 56.725 56.100 -0.149 0.000 0.976 96 R CB 0.277 30.505 30.300 -0.119 0.000 0.870 96 R HN 0.314 nan 8.270 nan 0.000 0.445 97 E N 0.576 120.725 120.200 -0.085 0.000 2.110 97 E HA -0.158 4.191 4.350 -0.003 0.000 0.193 97 E C 1.585 178.156 176.600 -0.048 0.000 0.988 97 E CA 1.214 57.580 56.400 -0.057 0.000 0.804 97 E CB 0.074 29.753 29.700 -0.035 0.000 0.745 97 E HN 0.339 nan 8.360 nan 0.000 0.458 98 R N -0.045 120.425 120.500 -0.051 0.000 2.397 98 R HA 0.257 4.595 4.340 -0.003 0.000 0.241 98 R C 2.174 178.461 176.300 -0.021 0.000 0.914 98 R CA -0.169 55.917 56.100 -0.023 0.000 1.071 98 R CB 0.192 30.485 30.300 -0.012 0.000 1.116 98 R HN 0.119 nan 8.270 nan 0.000 0.524 99 I N 1.698 122.213 120.570 -0.091 0.000 2.454 99 I HA -0.283 3.885 4.170 -0.003 0.000 0.254 99 I C 2.070 178.268 176.117 0.134 0.000 1.156 99 I CA 1.460 62.706 61.300 -0.091 0.000 1.433 99 I CB 0.108 37.899 38.000 -0.348 0.000 1.082 99 I HN 0.153 nan 8.210 nan 0.000 0.432 100 S N -0.310 115.489 115.700 0.165 0.000 2.383 100 S HA -0.129 4.339 4.470 -0.003 0.000 0.227 100 S C 1.864 176.580 174.600 0.192 0.000 1.026 100 S CA 1.224 59.635 58.200 0.352 0.000 0.981 100 S CB -0.931 62.444 63.200 0.291 0.000 0.818 100 S HN 0.318 nan 8.310 nan 0.000 0.472 101 V N 2.306 122.289 119.914 0.114 0.000 2.295 101 V HA -0.168 3.950 4.120 -0.003 0.000 0.246 101 V C 2.908 179.052 176.094 0.084 0.000 1.049 101 V CA 2.314 64.662 62.300 0.080 0.000 1.024 101 V CB -1.605 30.247 31.823 0.049 0.000 0.648 101 V HN 0.573 nan 8.190 nan 0.000 0.447 102 T N -0.293 114.311 114.554 0.083 0.000 2.720 102 T HA -0.263 4.085 4.350 -0.003 0.000 0.268 102 T C 2.042 176.797 174.700 0.092 0.000 1.037 102 T CA 1.978 64.121 62.100 0.073 0.000 1.144 102 T CB -0.301 68.601 68.868 0.057 0.000 0.864 102 T HN 0.411 nan 8.240 nan 0.000 0.444 103 R N 0.981 121.580 120.500 0.165 0.000 2.091 103 R HA -0.125 4.213 4.340 -0.003 0.000 0.238 103 R C 2.303 178.720 176.300 0.196 0.000 1.136 103 R CA 1.706 57.918 56.100 0.187 0.000 0.959 103 R CB -0.113 30.314 30.300 0.211 0.000 0.856 103 R HN 0.500 nan 8.270 nan 0.000 0.437 104 E N -0.173 120.115 120.200 0.146 0.000 2.047 104 E HA -0.176 4.173 4.350 -0.003 0.000 0.191 104 E C 1.963 178.632 176.600 0.114 0.000 0.987 104 E CA 1.042 57.518 56.400 0.126 0.000 0.799 104 E CB 0.038 29.789 29.700 0.085 0.000 0.752 104 E HN 0.351 nan 8.360 nan 0.000 0.449 105 E N 0.828 121.078 120.200 0.083 0.000 2.110 105 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 105 E C 2.187 178.803 176.600 0.026 0.000 0.988 105 E CA 0.524 56.963 56.400 0.064 0.000 0.804 105 E CB -0.334 29.398 29.700 0.053 0.000 0.745 105 E HN 0.164 nan 8.360 nan 0.000 0.458 106 L N 0.124 121.330 121.223 -0.029 0.000 1.989 106 L HA -0.213 4.126 4.340 -0.003 0.000 0.211 106 L C 2.182 178.892 176.870 -0.267 0.000 1.071 106 L CA 1.783 56.505 54.840 -0.196 0.000 0.749 106 L CB -0.757 41.103 42.059 -0.331 0.000 0.890 106 L HN 0.039 nan 8.230 nan 0.000 0.431 107 Y N -0.166 120.114 120.300 -0.033 0.000 2.373 107 Y HA -0.142 4.406 4.550 -0.002 0.000 0.293 107 Y C 2.605 178.515 175.900 0.018 0.000 1.129 107 Y CA 1.572 59.655 58.100 -0.028 0.000 1.226 107 Y CB -0.402 38.032 38.460 -0.042 0.000 1.000 107 Y HN 0.268 nan 8.280 nan 0.000 0.549 108 K N 0.314 120.810 120.400 0.160 0.000 2.057 108 K HA -0.234 4.084 4.320 -0.003 0.000 0.207 108 K C 2.160 178.908 176.600 0.247 0.000 1.049 108 K CA 1.575 57.965 56.287 0.172 0.000 0.931 108 K CB -0.249 32.345 32.500 0.156 0.000 0.714 108 K HN 0.298 nan 8.250 nan 0.000 0.440 109 M N 0.789 120.463 119.600 0.123 0.000 2.099 109 M HA -0.115 4.363 4.480 -0.003 0.000 0.262 109 M C 1.842 178.143 176.300 0.000 0.000 1.067 109 M CA 1.394 56.700 55.300 0.010 0.000 1.124 109 M CB 0.028 32.540 32.600 -0.146 0.000 1.353 109 M HN 0.168 nan 8.290 nan 0.000 0.410 110 L N -0.332 120.852 121.223 -0.066 0.000 2.265 110 L HA -0.146 4.193 4.340 -0.003 0.000 0.215 110 L C 2.490 179.433 176.870 0.121 0.000 1.117 110 L CA 0.851 55.643 54.840 -0.080 0.000 0.782 110 L CB -0.857 41.097 42.059 -0.176 0.000 0.914 110 L HN 0.378 nan 8.230 nan 0.000 0.441 111 A N -1.552 121.361 122.820 0.155 0.000 2.066 111 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 111 A C 0.539 178.193 177.584 0.117 0.000 1.157 111 A CA 0.293 52.410 52.037 0.133 0.000 0.670 111 A CB -0.643 18.413 19.000 0.093 0.000 0.804 111 A HN 0.334 nan 8.150 nan 0.000 0.453 112 H N 0.431 119.533 119.070 0.054 0.000 3.004 112 H HA 0.191 4.746 4.556 -0.003 0.000 0.316 112 H C 1.333 176.696 175.328 0.058 0.000 1.014 112 H CA 0.760 56.845 56.048 0.062 0.000 1.454 112 H CB 0.669 30.470 29.762 0.065 0.000 1.472 112 H HN 0.309 nan 8.280 nan 0.000 0.571 113 E N 1.680 121.955 120.200 0.124 0.000 2.153 113 E HA -0.168 4.180 4.350 -0.003 0.000 0.194 113 E C 1.389 178.048 176.600 0.098 0.000 0.988 113 E CA 1.264 57.718 56.400 0.090 0.000 0.811 113 E CB -0.143 29.588 29.700 0.053 0.000 0.746 113 E HN 0.849 nan 8.360 nan 0.000 0.466 114 D N 0.067 120.544 120.400 0.129 0.000 2.371 114 D HA -0.076 4.562 4.640 -0.003 0.000 0.221 114 D C 1.328 177.673 176.300 0.074 0.000 0.986 114 D CA 0.485 54.548 54.000 0.105 0.000 0.899 114 D CB -0.118 40.762 40.800 0.133 0.000 0.902 114 D HN 0.329 nan 8.370 nan 0.000 0.530 115 L N -0.274 120.994 121.223 0.076 0.000 2.818 115 L HA 0.303 4.641 4.340 -0.003 0.000 0.243 115 L C 2.167 179.136 176.870 0.165 0.000 1.185 115 L CA -0.356 54.506 54.840 0.036 0.000 0.988 115 L CB 0.193 42.190 42.059 -0.103 0.000 1.292 115 L HN -0.206 nan 8.230 nan 0.000 0.519 116 R N 0.678 121.254 120.500 0.126 0.000 2.096 116 R HA -0.120 4.219 4.340 -0.003 0.000 0.235 116 R C 1.578 177.862 176.300 -0.026 0.000 1.127 116 R CA 1.264 57.404 56.100 0.065 0.000 0.968 116 R CB 0.033 30.337 30.300 0.007 0.000 0.861 116 R HN 0.300 nan 8.270 nan 0.000 0.440 117 K N -0.144 120.260 120.400 0.007 0.000 2.404 117 K HA 0.188 4.507 4.320 -0.003 0.000 0.194 117 K C 0.152 176.743 176.600 -0.016 0.000 1.023 117 K CA -0.086 56.186 56.287 -0.025 0.000 1.094 117 K CB 0.878 33.358 32.500 -0.033 0.000 0.841 117 K HN 0.056 nan 8.250 nan 0.000 0.523 118 A N 1.673 124.527 122.820 0.057 0.000 2.440 118 A HA 0.403 4.721 4.320 -0.003 0.000 0.251 118 A C 0.520 178.164 177.584 0.100 0.000 1.089 118 A CA -0.206 51.832 52.037 0.001 0.000 0.779 118 A CB 0.317 19.323 19.000 0.011 0.000 1.022 118 A HN 0.263 nan 8.150 nan 0.000 0.492 119 G N 0.395 109.160 108.800 -0.057 0.000 2.415 119 G HA2 0.485 4.443 3.960 -0.003 0.000 0.269 119 G HA3 0.485 4.443 3.960 -0.003 0.000 0.269 119 G C -0.635 174.549 174.900 0.473 0.000 1.209 119 G CA -0.321 44.971 45.100 0.321 0.000 0.835 119 G HN 0.879 nan 8.290 nan 0.000 0.534 120 L N 2.599 124.110 121.223 0.480 0.000 2.298 120 L HA 0.655 4.993 4.340 -0.003 0.000 0.284 120 L C -0.906 176.063 176.870 0.165 0.000 1.013 120 L CA -1.023 53.968 54.840 0.253 0.000 0.824 120 L CB 1.525 43.644 42.059 0.099 0.000 1.221 120 L HN 0.366 nan 8.230 nan 0.000 0.418 121 L N 6.789 128.073 121.223 0.101 0.000 2.319 121 L HA 0.616 4.955 4.340 -0.003 0.000 0.281 121 L C -1.058 175.694 176.870 -0.197 0.000 1.005 121 L CA -0.104 54.651 54.840 -0.141 0.000 0.828 121 L CB 1.166 43.163 42.059 -0.105 0.000 1.227 121 L HN 0.544 nan 8.230 nan 0.000 0.415 122 I N 5.445 125.864 120.570 -0.252 0.000 2.339 122 I HA 0.281 4.449 4.170 -0.003 0.000 0.290 122 I C -0.942 175.038 176.117 -0.229 0.000 0.994 122 I CA -0.376 60.822 61.300 -0.170 0.000 1.191 122 I CB 1.003 38.939 38.000 -0.106 0.000 1.343 122 I HN 0.446 nan 8.210 nan 0.000 0.458 123 F N 4.743 124.702 119.950 0.014 0.000 2.391 123 F HA 0.414 4.939 4.527 -0.004 0.000 0.359 123 F C 0.768 176.564 175.800 -0.006 0.000 1.122 123 F CA -0.689 57.319 58.000 0.013 0.000 1.120 123 F CB 1.454 40.473 39.000 0.032 0.000 1.142 123 F HN 0.461 nan 8.300 nan 0.000 0.483 124 A N 4.197 127.124 122.820 0.177 0.000 2.671 124 A HA 0.273 4.592 4.320 -0.003 0.000 0.306 124 A C 0.224 177.865 177.584 0.094 0.000 1.473 124 A CA -0.370 51.723 52.037 0.094 0.000 1.155 124 A CB -0.706 18.325 19.000 0.050 0.000 1.123 124 A HN 0.698 nan 8.150 nan 0.000 0.545 125 N N 1.340 120.084 118.700 0.074 0.000 2.434 125 N HA 0.258 4.996 4.740 -0.003 0.000 0.266 125 N C 0.131 175.642 175.510 0.002 0.000 1.223 125 N CA -0.067 52.999 53.050 0.026 0.000 0.972 125 N CB 0.277 38.763 38.487 -0.002 0.000 1.207 125 N HN 0.510 nan 8.380 nan 0.000 0.525 126 K N -0.193 120.197 120.400 -0.016 0.000 3.192 126 K HA -0.186 4.132 4.320 -0.003 0.000 0.278 126 K C -0.064 176.529 176.600 -0.011 0.000 1.164 126 K CA 0.232 56.508 56.287 -0.019 0.000 0.816 126 K CB -1.174 31.313 32.500 -0.022 0.000 1.256 126 K HN 0.611 nan 8.250 nan 0.000 0.497 127 Q N 0.830 120.629 119.800 -0.003 0.000 2.500 127 Q HA -0.118 4.220 4.340 -0.003 0.000 0.213 127 Q C 1.585 177.584 176.000 -0.002 0.000 0.974 127 Q CA 1.593 57.397 55.803 0.002 0.000 0.918 127 Q CB 0.014 28.761 28.738 0.014 0.000 0.980 127 Q HN 0.634 nan 8.270 nan 0.000 0.505 128 D N -0.673 119.723 120.400 -0.007 0.000 2.234 128 D HA -0.062 4.576 4.640 -0.003 0.000 0.205 128 D C 0.598 176.892 176.300 -0.010 0.000 0.962 128 D CA 0.145 54.140 54.000 -0.008 0.000 0.855 128 D CB 0.031 40.824 40.800 -0.012 0.000 0.951 128 D HN -0.080 nan 8.370 nan 0.000 0.500 129 V N 1.175 121.082 119.914 -0.012 0.000 2.555 129 V HA 0.037 4.155 4.120 -0.003 0.000 0.286 129 V C 0.674 176.760 176.094 -0.012 0.000 1.044 129 V CA -0.659 61.633 62.300 -0.014 0.000 1.026 129 V CB 1.214 33.026 31.823 -0.018 0.000 0.981 129 V HN -0.022 nan 8.190 nan 0.000 0.480 130 K N 3.386 123.779 120.400 -0.012 0.000 2.382 130 K HA 0.407 4.726 4.320 -0.003 0.000 0.275 130 K C 1.079 177.671 176.600 -0.013 0.000 1.009 130 K CA 0.818 57.099 56.287 -0.011 0.000 0.970 130 K CB 0.321 32.815 32.500 -0.010 0.000 0.934 130 K HN 1.590 nan 8.250 nan 0.000 0.479 131 E N -1.539 118.654 120.200 -0.012 0.000 3.496 131 E HA -0.232 4.117 4.350 -0.003 0.000 0.300 131 E C 0.490 177.078 176.600 -0.020 0.000 0.877 131 E CA 1.245 57.636 56.400 -0.015 0.000 1.050 131 E CB -2.945 26.746 29.700 -0.015 0.000 1.532 131 E HN 1.316 nan 8.360 nan 0.000 0.447 132 C N -1.272 118.016 119.300 -0.019 0.000 2.705 132 C HA 0.744 5.202 4.460 -0.003 0.000 0.365 132 C C 1.426 176.401 174.990 -0.025 0.000 1.353 132 C CA -0.398 58.606 59.018 -0.024 0.000 2.339 132 C CB 0.014 27.742 27.740 -0.019 0.000 2.576 132 C HN 0.783 nan 8.230 nan 0.000 0.716 133 M N 2.934 122.513 119.600 -0.035 0.000 2.245 133 M HA 0.226 4.704 4.480 -0.003 0.000 0.344 133 M C 1.137 177.427 176.300 -0.016 0.000 1.170 133 M CA 0.510 55.789 55.300 -0.035 0.000 1.135 133 M CB 0.622 33.187 32.600 -0.059 0.000 1.574 133 M HN 0.991 nan 8.290 nan 0.000 0.452 134 T N -0.406 114.144 114.554 -0.007 0.000 2.813 134 T HA 0.196 4.545 4.350 -0.003 0.000 0.297 134 T C 1.167 175.872 174.700 0.008 0.000 1.036 134 T CA -1.082 61.020 62.100 0.003 0.000 1.044 134 T CB 0.738 69.610 68.868 0.008 0.000 0.993 134 T HN 0.445 nan 8.240 nan 0.000 0.535 135 V N 1.816 121.738 119.914 0.012 0.000 2.407 135 V HA -0.121 3.998 4.120 -0.003 0.000 0.248 135 V C 3.080 179.186 176.094 0.022 0.000 1.055 135 V CA 2.124 64.432 62.300 0.013 0.000 1.049 135 V CB -1.773 30.055 31.823 0.007 0.000 0.662 135 V HN 1.074 nan 8.190 nan 0.000 0.455 136 A N -0.219 122.617 122.820 0.025 0.000 1.898 136 A HA -0.208 4.110 4.320 -0.003 0.000 0.216 136 A C 2.198 179.808 177.584 0.043 0.000 1.181 136 A CA 1.686 53.745 52.037 0.036 0.000 0.620 136 A CB -0.425 18.595 19.000 0.033 0.000 0.819 136 A HN 0.603 nan 8.150 nan 0.000 0.442 137 E N -0.211 120.011 120.200 0.037 0.000 2.077 137 E HA -0.166 4.183 4.350 -0.003 0.000 0.193 137 E C 1.867 178.513 176.600 0.075 0.000 0.989 137 E CA 1.299 57.727 56.400 0.048 0.000 0.800 137 E CB -0.305 29.407 29.700 0.021 0.000 0.746 137 E HN 0.701 nan 8.360 nan 0.000 0.452 138 I N 0.604 121.203 120.570 0.049 0.000 2.142 138 I HA -0.289 3.879 4.170 -0.003 0.000 0.240 138 I C 2.705 178.869 176.117 0.078 0.000 1.078 138 I CA 0.964 62.303 61.300 0.064 0.000 1.343 138 I CB -0.367 37.647 38.000 0.023 0.000 1.046 138 I HN 0.088 nan 8.210 nan 0.000 0.405 139 S N 0.201 115.924 115.700 0.038 0.000 2.365 139 S HA -0.333 4.136 4.470 -0.003 0.000 0.225 139 S C 2.095 176.697 174.600 0.004 0.000 1.039 139 S CA 2.155 60.355 58.200 -0.000 0.000 1.033 139 S CB -0.324 62.909 63.200 0.055 0.000 0.887 139 S HN 0.481 nan 8.310 nan 0.000 0.447 140 Q N -0.990 118.841 119.800 0.051 0.000 2.046 140 Q HA -0.127 4.212 4.340 -0.003 0.000 0.200 140 Q C 1.960 177.992 176.000 0.053 0.000 0.975 140 Q CA 1.811 57.641 55.803 0.046 0.000 0.836 140 Q CB -0.371 28.404 28.738 0.061 0.000 0.896 140 Q HN 0.697 nan 8.270 nan 0.000 0.428 141 F N 0.591 120.526 119.950 -0.025 0.000 2.171 141 F HA -0.114 4.411 4.527 -0.003 0.000 0.300 141 F C 1.479 177.269 175.800 -0.017 0.000 1.090 141 F CA 1.140 59.127 58.000 -0.020 0.000 1.293 141 F CB 0.109 39.100 39.000 -0.015 0.000 1.013 141 F HN 0.058 nan 8.300 nan 0.000 0.486 142 L N 0.362 121.636 121.223 0.084 0.000 2.610 142 L HA -0.032 4.307 4.340 -0.003 0.000 0.232 142 L C 0.694 177.550 176.870 -0.023 0.000 1.149 142 L CA 0.466 55.319 54.840 0.021 0.000 0.872 142 L CB -0.704 41.361 42.059 0.010 0.000 0.992 142 L HN 0.104 nan 8.230 nan 0.000 0.447 143 K N -0.401 119.941 120.400 -0.098 0.000 3.096 143 K HA -0.212 4.106 4.320 -0.003 0.000 0.266 143 K C 0.960 177.478 176.600 -0.137 0.000 1.043 143 K CA 0.112 56.335 56.287 -0.107 0.000 0.758 143 K CB -1.888 30.521 32.500 -0.151 0.000 1.260 143 K HN 0.334 nan 8.250 nan 0.000 0.481 144 L N -0.134 120.904 121.223 -0.309 0.000 2.083 144 L HA -0.164 4.174 4.340 -0.003 0.000 0.209 144 L C 2.601 179.105 176.870 -0.610 0.000 1.083 144 L CA 2.109 56.474 54.840 -0.793 0.000 0.752 144 L CB -0.770 40.409 42.059 -1.467 0.000 0.899 144 L HN 0.519 nan 8.230 nan 0.000 0.433 145 T N -3.835 110.650 114.554 -0.115 0.000 3.163 145 T HA -0.061 4.288 4.350 -0.003 0.000 0.260 145 T C 1.634 176.408 174.700 0.124 0.000 1.156 145 T CA 0.825 63.050 62.100 0.207 0.000 1.072 145 T CB -0.298 68.707 68.868 0.229 0.000 0.937 145 T HN 0.415 nan 8.240 nan 0.000 0.528 146 S N 0.155 115.869 115.700 0.023 0.000 2.556 146 S HA 0.335 4.803 4.470 -0.003 0.000 0.216 146 S C 0.528 175.165 174.600 0.061 0.000 0.970 146 S CA -0.734 57.486 58.200 0.033 0.000 0.912 146 S CB -0.663 62.525 63.200 -0.019 0.000 0.790 146 S HN 0.555 nan 8.310 nan 0.000 0.504 147 I N 2.573 123.180 120.570 0.061 0.000 2.533 147 I HA 0.141 4.310 4.170 -0.003 0.000 0.284 147 I C 1.138 177.374 176.117 0.198 0.000 1.109 147 I CA -0.244 61.126 61.300 0.115 0.000 1.412 147 I CB 0.822 38.810 38.000 -0.020 0.000 1.396 147 I HN 0.101 nan 8.210 nan 0.000 0.543 148 K N 2.785 123.290 120.400 0.175 0.000 2.399 148 K HA 0.055 4.373 4.320 -0.003 0.000 0.196 148 K C 0.700 177.375 176.600 0.126 0.000 1.117 148 K CA 0.436 56.808 56.287 0.142 0.000 0.965 148 K CB 0.374 32.929 32.500 0.092 0.000 0.983 148 K HN 0.498 nan 8.250 nan 0.000 0.531 149 D N -0.258 120.220 120.400 0.130 0.000 2.398 149 D HA 0.110 4.748 4.640 -0.003 0.000 0.210 149 D C -0.584 175.601 176.300 -0.191 0.000 1.094 149 D CA -0.020 53.966 54.000 -0.023 0.000 0.839 149 D CB 0.401 41.152 40.800 -0.081 0.000 0.963 149 D HN 0.266 nan 8.370 nan 0.000 0.506 150 H N -0.192 118.973 119.070 0.158 0.000 2.806 150 H HA 0.362 4.916 4.556 -0.003 0.000 0.367 150 H C -0.330 175.175 175.328 0.295 0.000 1.136 150 H CA -0.745 55.417 56.048 0.190 0.000 1.178 150 H CB 1.114 30.981 29.762 0.175 0.000 1.718 150 H HN -0.141 nan 8.280 nan 0.000 0.540 151 Q N 2.688 122.727 119.800 0.399 0.000 2.311 151 Q HA 0.041 4.379 4.340 -0.003 0.000 0.272 151 Q C -0.522 175.863 176.000 0.642 0.000 1.012 151 Q CA 0.203 56.282 55.803 0.461 0.000 0.891 151 Q CB 0.829 29.805 28.738 0.396 0.000 1.201 151 Q HN 0.664 nan 8.270 nan 0.000 0.391 152 W N 2.508 124.006 121.300 0.331 0.000 3.083 152 W HA 0.587 5.247 4.660 -0.001 0.000 0.333 152 W C -1.656 174.593 176.519 -0.450 0.000 1.217 152 W CA -0.817 56.507 57.345 -0.034 0.000 1.170 152 W CB 0.910 30.335 29.460 -0.059 0.000 1.437 152 W HN 0.704 nan 8.180 nan 0.000 0.557 153 H N 1.853 120.398 119.070 -0.874 0.000 2.954 153 H HA 0.607 5.162 4.556 -0.001 0.000 0.361 153 H C -1.822 173.271 175.328 -0.392 0.000 1.122 153 H CA -0.655 54.759 56.048 -1.056 0.000 1.217 153 H CB 2.304 30.806 29.762 -2.099 0.000 1.776 153 H HN 0.614 nan 8.280 nan 0.000 0.533 154 I N 3.757 123.940 120.570 -0.645 0.000 2.412 154 I HA 0.379 4.547 4.170 -0.003 0.000 0.296 154 I C -1.242 174.472 176.117 -0.672 0.000 0.987 154 I CA -0.681 60.373 61.300 -0.411 0.000 1.180 154 I CB 1.224 39.198 38.000 -0.042 0.000 1.340 154 I HN 0.657 nan 8.210 nan 0.000 0.455 155 Q N 6.008 125.607 119.800 -0.335 0.000 2.275 155 Q HA 0.579 4.918 4.340 -0.003 0.000 0.266 155 Q C -1.089 174.980 176.000 0.115 0.000 1.002 155 Q CA -0.505 55.244 55.803 -0.090 0.000 0.761 155 Q CB 2.000 30.770 28.738 0.054 0.000 1.255 155 Q HN 0.753 nan 8.270 nan 0.000 0.446 156 A N 2.285 125.157 122.820 0.086 0.000 2.498 156 A HA 0.552 4.870 4.320 -0.003 0.000 0.239 156 A C 0.123 177.799 177.584 0.153 0.000 1.068 156 A CA 0.450 52.548 52.037 0.102 0.000 0.766 156 A CB -0.516 18.518 19.000 0.057 0.000 1.003 156 A HN 1.190 nan 8.150 nan 0.000 0.497 157 C N -0.300 119.069 119.300 0.114 0.000 3.321 157 C HA 0.767 5.225 4.460 -0.003 0.000 0.329 157 C C -0.657 174.329 174.990 -0.006 0.000 1.394 157 C CA -0.709 58.341 59.018 0.053 0.000 1.291 157 C CB 0.860 28.597 27.740 -0.005 0.000 1.606 157 C HN 1.527 nan 8.230 nan 0.000 0.463 158 C N 2.012 121.288 119.300 -0.040 0.000 2.442 158 C HA 0.779 5.238 4.460 -0.003 0.000 0.335 158 C C 1.266 176.211 174.990 -0.076 0.000 1.134 158 C CA 0.581 59.572 59.018 -0.045 0.000 1.344 158 C CB 0.352 28.078 27.740 -0.023 0.000 1.956 158 C HN 1.595 nan 8.230 nan 0.000 0.438 159 A N 4.542 127.301 122.820 -0.101 0.000 2.119 159 A HA 0.096 4.415 4.320 -0.003 0.000 0.217 159 A C 1.772 179.317 177.584 -0.065 0.000 1.153 159 A CA 0.985 52.950 52.037 -0.121 0.000 0.692 159 A CB -0.241 18.666 19.000 -0.155 0.000 0.799 159 A HN 0.923 nan 8.150 nan 0.000 0.458 160 L N -0.263 120.931 121.223 -0.049 0.000 2.201 160 L HA -0.113 4.225 4.340 -0.003 0.000 0.212 160 L C 2.576 179.441 176.870 -0.009 0.000 1.105 160 L CA 1.747 56.569 54.840 -0.029 0.000 0.775 160 L CB -0.373 41.668 42.059 -0.031 0.000 0.913 160 L HN 0.667 nan 8.230 nan 0.000 0.440 161 T N -6.008 108.537 114.554 -0.014 0.000 2.959 161 T HA 0.294 4.642 4.350 -0.003 0.000 0.254 161 T C 1.438 176.134 174.700 -0.005 0.000 1.003 161 T CA 0.523 62.621 62.100 -0.004 0.000 0.950 161 T CB 1.072 69.937 68.868 -0.004 0.000 1.090 161 T HN 0.327 nan 8.240 nan 0.000 0.503 162 G N 1.534 110.320 108.800 -0.025 0.000 2.176 162 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.253 162 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.253 162 G C -0.138 174.751 174.900 -0.018 0.000 0.979 162 G CA 0.225 45.307 45.100 -0.030 0.000 0.641 162 G HN 0.840 nan 8.290 nan 0.000 0.530 163 E N 0.331 120.525 120.200 -0.010 0.000 2.465 163 E HA 0.380 4.729 4.350 -0.003 0.000 0.260 163 E C 1.599 178.214 176.600 0.026 0.000 0.980 163 E CA 1.164 57.571 56.400 0.011 0.000 0.927 163 E CB -0.231 29.475 29.700 0.011 0.000 0.934 163 E HN 1.452 nan 8.360 nan 0.000 0.459 164 G N 3.818 112.658 108.800 0.067 0.000 2.241 164 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.244 164 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.244 164 G C 0.843 175.881 174.900 0.230 0.000 0.998 164 G CA 0.380 45.565 45.100 0.141 0.000 0.621 164 G HN 0.542 nan 8.290 nan 0.000 0.519 165 L N 0.073 121.366 121.223 0.116 0.000 2.056 165 L HA -0.060 4.278 4.340 -0.003 0.000 0.207 165 L C 3.103 180.118 176.870 0.241 0.000 1.078 165 L CA 1.597 56.540 54.840 0.171 0.000 0.749 165 L CB -1.038 41.074 42.059 0.089 0.000 0.901 165 L HN 0.541 nan 8.230 nan 0.000 0.433 166 C N 0.651 120.026 119.300 0.124 0.000 2.398 166 C HA -0.237 4.222 4.460 -0.003 0.000 0.276 166 C C 2.895 177.924 174.990 0.066 0.000 1.222 166 C CA 1.439 60.492 59.018 0.058 0.000 1.746 166 C CB -0.618 27.140 27.740 0.029 0.000 2.039 166 C HN 0.542 nan 8.230 nan 0.000 0.470 167 Q N 0.503 120.370 119.800 0.112 0.000 2.084 167 Q HA 0.025 4.364 4.340 -0.003 0.000 0.202 167 Q C 2.462 178.521 176.000 0.098 0.000 0.978 167 Q CA 2.075 57.937 55.803 0.097 0.000 0.844 167 Q CB -0.742 28.076 28.738 0.134 0.000 0.898 167 Q HN 0.792 nan 8.270 nan 0.000 0.426 168 G N 0.482 109.420 108.800 0.230 0.000 2.421 168 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.216 168 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.216 168 G C 1.326 176.255 174.900 0.048 0.000 1.171 168 G CA 0.780 45.970 45.100 0.150 0.000 0.775 168 G HN 0.255 nan 8.290 nan 0.000 0.543 169 L N 0.058 121.280 121.223 -0.002 0.000 2.046 169 L HA -0.058 4.281 4.340 -0.003 0.000 0.208 169 L C 2.888 179.630 176.870 -0.213 0.000 1.077 169 L CA 1.293 55.980 54.840 -0.256 0.000 0.747 169 L CB -0.432 41.415 42.059 -0.353 0.000 0.896 169 L HN 0.285 nan 8.230 nan 0.000 0.432 170 E N -0.854 119.282 120.200 -0.107 0.000 2.110 170 E HA -0.272 4.076 4.350 -0.003 0.000 0.193 170 E C 1.896 178.432 176.600 -0.108 0.000 0.988 170 E CA 1.495 57.836 56.400 -0.097 0.000 0.804 170 E CB -0.218 29.448 29.700 -0.057 0.000 0.745 170 E HN 0.512 nan 8.360 nan 0.000 0.458 171 W N 1.268 122.399 121.300 -0.281 0.000 2.355 171 W HA -0.184 4.475 4.660 -0.001 0.000 0.309 171 W C 2.026 178.395 176.519 -0.250 0.000 1.206 171 W CA 1.552 58.703 57.345 -0.323 0.000 1.284 171 W CB -0.139 28.986 29.460 -0.558 0.000 1.145 171 W HN -0.045 nan 8.180 nan 0.000 0.502 172 M N -0.189 119.284 119.600 -0.211 0.000 2.082 172 M HA -0.349 4.130 4.480 -0.003 0.000 0.258 172 M C 2.194 178.208 176.300 -0.478 0.000 1.069 172 M CA 1.920 56.834 55.300 -0.643 0.000 1.102 172 M CB -0.759 31.285 32.600 -0.926 0.000 1.336 172 M HN -0.003 nan 8.290 nan 0.000 0.404 173 M N 0.063 119.492 119.600 -0.285 0.000 2.106 173 M HA -0.168 4.310 4.480 -0.003 0.000 0.259 173 M C 2.465 178.662 176.300 -0.171 0.000 1.068 173 M CA 2.195 57.418 55.300 -0.128 0.000 1.100 173 M CB -1.547 30.997 32.600 -0.094 0.000 1.351 173 M HN 0.450 nan 8.290 nan 0.000 0.404 174 S N -0.714 114.823 115.700 -0.273 0.000 2.481 174 S HA -0.060 4.408 4.470 -0.003 0.000 0.231 174 S C 1.779 176.192 174.600 -0.311 0.000 0.996 174 S CA 0.629 58.663 58.200 -0.276 0.000 0.942 174 S CB -0.184 62.836 63.200 -0.300 0.000 0.768 174 S HN 0.290 nan 8.310 nan 0.000 0.520 175 R N 0.644 120.910 120.500 -0.390 0.000 2.317 175 R HA 0.505 4.844 4.340 -0.003 0.000 0.208 175 R C 0.365 176.662 176.300 -0.006 0.000 0.914 175 R CA -0.160 55.776 56.100 -0.272 0.000 1.060 175 R CB -0.537 29.481 30.300 -0.470 0.000 1.015 175 R HN 0.455 nan 8.270 nan 0.000 0.498 176 L N 0.000 121.240 121.223 0.028 0.000 2.949 176 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 176 L CA 0.000 54.865 54.840 0.042 0.000 0.813 176 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502