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 1n19_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKVVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -2.163 112.416 114.554 0.041 0.000 3.003 2 T HA 0.432 4.783 4.350 0.001 0.000 0.261 2 T C 0.242 174.996 174.700 0.089 0.000 1.003 2 T CA 0.612 62.749 62.100 0.062 0.000 0.917 2 T CB -0.093 68.813 68.868 0.063 0.000 1.084 2 T HN 0.734 nan 8.240 nan 0.000 0.522 3 K N 1.562 122.007 120.400 0.075 0.000 2.535 3 K HA 0.573 4.894 4.320 0.001 0.000 0.250 3 K C -1.306 175.326 176.600 0.052 0.000 0.948 3 K CA -0.732 55.610 56.287 0.093 0.000 0.796 3 K CB 2.553 35.116 32.500 0.105 0.000 1.216 3 K HN 0.160 nan 8.250 nan 0.000 0.432 4 V N 0.204 120.153 119.914 0.058 0.000 3.141 4 V HA 0.850 4.971 4.120 0.001 0.000 0.312 4 V C -1.233 174.900 176.094 0.066 0.000 1.157 4 V CA -0.781 61.523 62.300 0.008 0.000 1.041 4 V CB 1.786 33.548 31.823 -0.101 0.000 1.071 4 V HN 0.490 nan 8.190 nan 0.000 0.441 5 V N 0.403 120.335 119.914 0.030 0.000 3.087 5 V HA 0.968 5.088 4.120 0.001 0.000 0.306 5 V C -0.619 175.504 176.094 0.049 0.000 1.187 5 V CA 0.208 62.546 62.300 0.065 0.000 0.999 5 V CB 2.101 33.917 31.823 -0.011 0.000 1.049 5 V HN 2.049 nan 8.190 nan 0.000 0.431 6 A N 4.523 127.402 122.820 0.098 0.000 2.359 6 A HA 0.818 5.139 4.320 0.001 0.000 0.303 6 A C -1.325 176.280 177.584 0.036 0.000 1.066 6 A CA -0.491 51.584 52.037 0.063 0.000 0.730 6 A CB 1.896 20.969 19.000 0.122 0.000 1.211 6 A HN 1.107 nan 8.150 nan 0.000 0.439 7 V N 4.262 124.181 119.914 0.008 0.000 2.328 7 V HA 0.270 4.390 4.120 0.001 0.000 0.278 7 V C -0.133 175.959 176.094 -0.003 0.000 1.021 7 V CA -0.161 62.138 62.300 -0.002 0.000 0.838 7 V CB 0.809 32.626 31.823 -0.011 0.000 0.999 7 V HN 0.748 nan 8.190 nan 0.000 0.447 8 L N 6.186 127.410 121.223 0.002 0.000 2.331 8 L HA 0.542 4.882 4.340 0.001 0.000 0.278 8 L C 0.130 176.989 176.870 -0.018 0.000 1.106 8 L CA -0.004 54.834 54.840 -0.004 0.000 0.824 8 L CB 0.479 42.546 42.059 0.013 0.000 1.142 8 L HN 0.559 nan 8.230 nan 0.000 0.443 9 K N 1.876 122.261 120.400 -0.026 0.000 2.527 9 K HA 0.786 5.106 4.320 0.001 0.000 0.260 9 K C -0.451 176.128 176.600 -0.034 0.000 0.937 9 K CA -0.746 55.525 56.287 -0.028 0.000 0.826 9 K CB 2.592 35.078 32.500 -0.023 0.000 1.359 9 K HN 0.704 nan 8.250 nan 0.000 0.434 10 G N 0.028 108.808 108.800 -0.033 0.000 2.827 10 G HA2 0.167 4.128 3.960 0.001 0.000 0.296 10 G HA3 0.167 4.128 3.960 0.001 0.000 0.296 10 G C -0.549 174.336 174.900 -0.026 0.000 1.362 10 G CA -0.453 44.626 45.100 -0.034 0.000 0.809 10 G HN 0.484 nan 8.290 nan 0.000 0.522 11 D N -0.401 119.986 120.400 -0.022 0.000 2.219 11 D HA 0.083 4.723 4.640 0.001 0.000 0.205 11 D C 1.669 177.960 176.300 -0.014 0.000 0.970 11 D CA 1.376 55.367 54.000 -0.015 0.000 0.851 11 D CB 0.031 40.824 40.800 -0.011 0.000 0.943 11 D HN 0.436 nan 8.370 nan 0.000 0.488 12 G N 0.387 109.176 108.800 -0.017 0.000 2.695 12 G HA2 0.278 4.239 3.960 0.001 0.000 0.213 12 G HA3 0.278 4.239 3.960 0.001 0.000 0.213 12 G C -1.606 173.282 174.900 -0.020 0.000 1.406 12 G CA -0.428 44.663 45.100 -0.016 0.000 1.049 12 G HN -0.042 nan 8.290 nan 0.000 0.573 13 P HA 0.098 nan 4.420 nan 0.000 0.245 13 P C 0.199 177.479 177.300 -0.033 0.000 1.206 13 P CA 0.064 63.150 63.100 -0.022 0.000 0.781 13 P CB 0.195 31.885 31.700 -0.017 0.000 0.994 14 V N 2.730 122.618 119.914 -0.044 0.000 2.521 14 V HA 0.118 4.238 4.120 0.001 0.000 0.286 14 V C 0.533 176.598 176.094 -0.049 0.000 1.034 14 V CA 0.364 62.628 62.300 -0.061 0.000 1.045 14 V CB -0.138 31.634 31.823 -0.084 0.000 0.974 14 V HN 0.332 nan 8.190 nan 0.000 0.480 15 Q N 3.772 123.544 119.800 -0.046 0.000 2.522 15 Q HA 0.839 5.180 4.340 0.001 0.000 0.285 15 Q C -0.589 175.390 176.000 -0.034 0.000 0.982 15 Q CA -0.803 54.980 55.803 -0.034 0.000 0.805 15 Q CB 2.597 31.318 28.738 -0.027 0.000 1.457 15 Q HN 0.874 nan 8.270 nan 0.000 0.394 16 G N 0.556 109.342 108.800 -0.025 0.000 2.356 16 G HA2 0.497 4.457 3.960 0.001 0.000 0.294 16 G HA3 0.497 4.457 3.960 0.001 0.000 0.294 16 G C -1.824 173.065 174.900 -0.019 0.000 1.423 16 G CA -0.873 44.212 45.100 -0.026 0.000 0.806 16 G HN 0.567 nan 8.290 nan 0.000 0.527 17 I N 0.860 121.410 120.570 -0.033 0.000 2.465 17 I HA 0.467 4.637 4.170 0.001 0.000 0.291 17 I C -0.777 175.288 176.117 -0.087 0.000 1.014 17 I CA -0.921 60.351 61.300 -0.046 0.000 1.093 17 I CB 1.959 39.927 38.000 -0.054 0.000 1.267 17 I HN 0.167 nan 8.210 nan 0.000 0.431 18 I N 5.565 126.086 120.570 -0.082 0.000 2.436 18 I HA 0.372 4.542 4.170 0.001 0.000 0.289 18 I C -0.480 175.457 176.117 -0.300 0.000 1.010 18 I CA -0.640 60.548 61.300 -0.187 0.000 1.098 18 I CB 1.667 39.641 38.000 -0.044 0.000 1.266 18 I HN 0.543 nan 8.210 nan 0.000 0.434 19 N N 6.085 124.373 118.700 -0.686 0.000 2.456 19 N HA 0.613 5.353 4.740 0.001 0.000 0.296 19 N C -1.242 173.767 175.510 -0.835 0.000 1.102 19 N CA -0.274 52.287 53.050 -0.815 0.000 0.924 19 N CB 2.298 39.860 38.487 -1.541 0.000 1.186 19 N HN 0.282 nan 8.380 nan 0.000 0.492 20 F N 0.074 119.802 119.950 -0.369 0.000 2.556 20 F HA 0.358 4.886 4.527 0.001 0.000 0.314 20 F C 0.324 176.143 175.800 0.032 0.000 1.106 20 F CA -0.761 57.185 58.000 -0.091 0.000 0.911 20 F CB 2.385 41.362 39.000 -0.039 0.000 1.190 20 F HN 0.319 nan 8.300 nan 0.000 0.448 21 E N 2.578 123.005 120.200 0.379 0.000 2.290 21 E HA 0.289 4.639 4.350 0.001 0.000 0.274 21 E C -1.747 175.000 176.600 0.244 0.000 0.889 21 E CA -0.705 55.889 56.400 0.323 0.000 0.760 21 E CB 2.125 32.088 29.700 0.438 0.000 1.206 21 E HN 0.708 nan 8.360 nan 0.000 0.419 22 Q N 4.749 124.651 119.800 0.171 0.000 2.414 22 Q HA 0.255 4.596 4.340 0.001 0.000 0.256 22 Q C -0.305 175.750 176.000 0.091 0.000 0.974 22 Q CA -0.352 55.527 55.803 0.126 0.000 0.723 22 Q CB 1.027 29.833 28.738 0.113 0.000 1.281 22 Q HN 0.562 nan 8.270 nan 0.000 0.470 23 K N 1.163 121.610 120.400 0.079 0.000 2.097 23 K HA -0.018 4.302 4.320 0.001 0.000 0.205 23 K C -0.000 176.626 176.600 0.044 0.000 1.050 23 K CA 0.935 57.257 56.287 0.058 0.000 0.938 23 K CB 0.361 32.889 32.500 0.047 0.000 0.718 23 K HN 0.511 nan 8.250 nan 0.000 0.442 24 E N -0.059 120.167 120.200 0.042 0.000 2.207 24 E HA 0.065 4.415 4.350 0.001 0.000 0.270 24 E C 0.239 176.857 176.600 0.030 0.000 0.927 24 E CA -0.184 56.235 56.400 0.031 0.000 0.799 24 E CB 1.882 31.597 29.700 0.026 0.000 1.172 24 E HN -0.148 nan 8.360 nan 0.000 0.404 25 S N 2.264 117.976 115.700 0.021 0.000 2.387 25 S HA -0.210 4.260 4.470 0.001 0.000 0.230 25 S C 0.948 175.553 174.600 0.009 0.000 1.035 25 S CA 2.198 60.407 58.200 0.015 0.000 1.014 25 S CB -0.096 63.109 63.200 0.007 0.000 0.836 25 S HN 0.558 nan 8.310 nan 0.000 0.466 26 N N 0.170 118.875 118.700 0.008 0.000 2.416 26 N HA 0.346 5.087 4.740 0.001 0.000 0.267 26 N C -0.005 175.515 175.510 0.016 0.000 1.294 26 N CA 0.022 53.073 53.050 0.002 0.000 0.891 26 N CB 0.171 38.652 38.487 -0.010 0.000 1.238 26 N HN 0.268 nan 8.380 nan 0.000 0.508 27 G N 0.414 109.232 108.800 0.029 0.000 2.521 27 G HA2 0.587 4.547 3.960 0.001 0.000 0.323 27 G HA3 0.587 4.547 3.960 0.001 0.000 0.323 27 G C -2.595 172.338 174.900 0.056 0.000 1.211 27 G CA -1.548 43.575 45.100 0.038 0.000 0.979 27 G HN 0.104 nan 8.290 nan 0.000 0.490 28 P HA 0.264 nan 4.420 nan 0.000 0.273 28 P C -0.763 176.601 177.300 0.107 0.000 1.250 28 P CA -0.262 62.886 63.100 0.080 0.000 0.793 28 P CB 1.342 33.083 31.700 0.068 0.000 1.011 29 V N 1.762 121.757 119.914 0.136 0.000 2.409 29 V HA 0.244 4.364 4.120 0.001 0.000 0.291 29 V C 0.500 176.713 176.094 0.198 0.000 1.020 29 V CA -0.580 61.832 62.300 0.186 0.000 0.848 29 V CB 1.218 33.179 31.823 0.230 0.000 0.990 29 V HN 0.435 nan 8.190 nan 0.000 0.430 30 K N 3.654 124.192 120.400 0.230 0.000 2.201 30 K HA 0.667 4.988 4.320 0.001 0.000 0.278 30 K C -1.016 175.787 176.600 0.338 0.000 1.027 30 K CA -0.442 55.999 56.287 0.256 0.000 0.909 30 K CB 1.851 34.485 32.500 0.223 0.000 1.062 30 K HN 0.448 nan 8.250 nan 0.000 0.465 31 V N 3.946 123.998 119.914 0.230 0.000 2.444 31 V HA 0.519 4.639 4.120 0.001 0.000 0.294 31 V C -1.052 175.150 176.094 0.181 0.000 1.022 31 V CA -0.852 61.437 62.300 -0.019 0.000 0.850 31 V CB 0.495 32.211 31.823 -0.178 0.000 0.992 31 V HN 0.932 nan 8.190 nan 0.000 0.426 32 W N 3.414 124.602 121.300 -0.186 0.000 3.167 32 W HA 0.944 5.605 4.660 0.001 0.000 0.324 32 W C -0.167 176.289 176.519 -0.105 0.000 1.230 32 W CA -0.186 57.089 57.345 -0.116 0.000 1.184 32 W CB 1.457 30.874 29.460 -0.072 0.000 1.414 32 W HN 1.009 nan 8.180 nan 0.000 0.551 33 G N 0.459 109.268 108.800 0.016 0.000 2.345 33 G HA2 0.442 4.403 3.960 0.001 0.000 0.285 33 G HA3 0.442 4.403 3.960 0.001 0.000 0.285 33 G C -1.779 173.099 174.900 -0.037 0.000 1.297 33 G CA -0.262 44.793 45.100 -0.076 0.000 0.875 33 G HN 1.027 nan 8.290 nan 0.000 0.506 34 S N -1.350 114.319 115.700 -0.052 0.000 2.595 34 S HA 0.852 5.322 4.470 0.001 0.000 0.281 34 S C -1.142 173.420 174.600 -0.063 0.000 1.117 34 S CA -0.692 57.477 58.200 -0.052 0.000 0.873 34 S CB 1.251 64.438 63.200 -0.023 0.000 1.108 34 S HN 0.786 nan 8.310 nan 0.000 0.477 35 I N 3.105 123.630 120.570 -0.075 0.000 2.619 35 I HA 0.484 4.654 4.170 0.001 0.000 0.292 35 I C -0.503 175.574 176.117 -0.067 0.000 1.100 35 I CA -0.817 60.438 61.300 -0.075 0.000 1.043 35 I CB 2.314 40.250 38.000 -0.107 0.000 1.239 35 I HN 0.671 nan 8.210 nan 0.000 0.420 36 K N 2.591 122.957 120.400 -0.057 0.000 2.346 36 K HA 0.825 5.146 4.320 0.001 0.000 0.238 36 K C 0.597 177.164 176.600 -0.055 0.000 1.039 36 K CA -0.308 55.951 56.287 -0.047 0.000 0.861 36 K CB 1.928 34.410 32.500 -0.031 0.000 1.278 36 K HN 0.745 nan 8.250 nan 0.000 0.460 37 G N -0.024 108.752 108.800 -0.041 0.000 2.162 37 G HA2 -0.232 3.728 3.960 0.001 0.000 0.260 37 G HA3 -0.232 3.728 3.960 0.001 0.000 0.260 37 G C -0.205 174.663 174.900 -0.053 0.000 0.976 37 G CA 0.447 45.524 45.100 -0.039 0.000 0.655 37 G HN 0.351 nan 8.290 nan 0.000 0.533 38 L N 1.379 122.559 121.223 -0.072 0.000 2.399 38 L HA 0.590 4.930 4.340 0.001 0.000 0.266 38 L C 1.452 178.347 176.870 0.043 0.000 1.114 38 L CA -0.279 54.498 54.840 -0.104 0.000 0.804 38 L CB 1.179 43.096 42.059 -0.236 0.000 1.146 38 L HN 0.328 nan 8.230 nan 0.000 0.451 39 T N -1.728 112.920 114.554 0.156 0.000 2.913 39 T HA 0.155 4.505 4.350 0.001 0.000 0.297 39 T C 0.039 174.861 174.700 0.205 0.000 1.029 39 T CA -0.798 61.401 62.100 0.164 0.000 1.104 39 T CB 1.029 69.992 68.868 0.158 0.000 0.964 39 T HN 0.602 nan 8.240 nan 0.000 0.532 40 E N 0.826 121.084 120.200 0.096 0.000 2.481 40 E HA 0.377 4.728 4.350 0.001 0.000 0.263 40 E C 0.801 177.416 176.600 0.024 0.000 0.992 40 E CA 1.141 57.577 56.400 0.060 0.000 0.938 40 E CB -0.328 29.389 29.700 0.028 0.000 0.933 40 E HN 1.156 nan 8.360 nan 0.000 0.453 41 G N 1.905 110.702 108.800 -0.005 0.000 2.434 41 G HA2 -0.159 3.801 3.960 0.001 0.000 0.671 41 G HA3 -0.159 3.801 3.960 0.001 0.000 0.671 41 G C -0.863 173.934 174.900 -0.172 0.000 1.280 41 G CA -0.661 44.386 45.100 -0.089 0.000 0.975 41 G HN 0.530 nan 8.290 nan 0.000 0.510 42 L N 1.049 122.144 121.223 -0.213 0.000 2.436 42 L HA 0.542 4.882 4.340 0.001 0.000 0.265 42 L C 0.308 176.930 176.870 -0.413 0.000 1.168 42 L CA -0.508 54.218 54.840 -0.190 0.000 0.815 42 L CB 0.793 42.801 42.059 -0.085 0.000 1.109 42 L HN 0.601 nan 8.230 nan 0.000 0.462 43 H N 1.011 120.101 119.070 0.033 0.000 2.947 43 H HA 0.196 4.752 4.556 0.001 0.000 0.354 43 H C -0.076 175.313 175.328 0.102 0.000 1.085 43 H CA -0.637 55.455 56.048 0.072 0.000 1.253 43 H CB 1.846 31.639 29.762 0.050 0.000 1.757 43 H HN 0.748 nan 8.280 nan 0.000 0.523 44 G N 1.326 110.289 108.800 0.271 0.000 2.562 44 G HA2 0.175 4.135 3.960 0.001 0.000 0.233 44 G HA3 0.175 4.135 3.960 0.001 0.000 0.233 44 G C -0.941 174.035 174.900 0.126 0.000 1.266 44 G CA 0.233 45.442 45.100 0.181 0.000 0.852 44 G HN 0.368 nan 8.290 nan 0.000 0.581 45 F N 2.390 122.038 119.950 -0.505 0.000 2.831 45 F HA 0.467 4.995 4.527 0.002 0.000 0.346 45 F C -0.691 174.806 175.800 -0.507 0.000 1.224 45 F CA -0.913 56.866 58.000 -0.369 0.000 1.048 45 F CB 1.036 39.969 39.000 -0.112 0.000 1.339 45 F HN 0.703 nan 8.300 nan 0.000 0.514 46 H N 2.276 121.295 119.070 -0.086 0.000 3.008 46 H HA 0.690 5.247 4.556 0.001 0.000 0.354 46 H C -1.425 173.855 175.328 -0.079 0.000 1.252 46 H CA -1.376 54.584 56.048 -0.146 0.000 1.117 46 H CB 1.437 31.024 29.762 -0.291 0.000 1.857 46 H HN 0.167 nan 8.280 nan 0.000 0.547 47 V N 2.265 122.234 119.914 0.091 0.000 2.406 47 V HA 0.150 4.271 4.120 0.001 0.000 0.272 47 V C 0.133 176.323 176.094 0.160 0.000 1.043 47 V CA -0.358 61.991 62.300 0.081 0.000 0.915 47 V CB 0.235 32.081 31.823 0.038 0.000 0.988 47 V HN 0.696 nan 8.190 nan 0.000 0.466 48 H N 2.618 121.685 119.070 -0.005 0.000 2.496 48 H HA 0.214 4.771 4.556 0.001 0.000 0.342 48 H C 0.874 176.141 175.328 -0.101 0.000 1.170 48 H CA -0.407 55.651 56.048 0.017 0.000 1.274 48 H CB 2.210 32.005 29.762 0.054 0.000 1.538 48 H HN 0.776 nan 8.280 nan 0.000 0.542 49 E N 2.051 122.190 120.200 -0.101 0.000 2.049 49 E HA -0.161 4.190 4.350 0.001 0.000 0.198 49 E C -0.421 175.879 176.600 -0.500 0.000 1.007 49 E CA 1.303 57.465 56.400 -0.396 0.000 0.809 49 E CB 0.171 29.388 29.700 -0.805 0.000 0.749 49 E HN 0.256 nan 8.360 nan 0.000 0.450 50 F N -0.540 119.427 119.950 0.028 0.000 2.404 50 F HA 0.400 4.927 4.527 -0.000 0.000 0.339 50 F C 0.996 176.775 175.800 -0.034 0.000 1.105 50 F CA -0.596 57.396 58.000 -0.013 0.000 1.087 50 F CB 1.691 40.695 39.000 0.007 0.000 1.143 50 F HN -0.084 nan 8.300 nan 0.000 0.491 51 G N 1.502 110.385 108.800 0.137 0.000 3.741 51 G HA2 0.099 4.060 3.960 0.001 0.000 0.263 51 G HA3 0.099 4.060 3.960 0.001 0.000 0.263 51 G C -0.791 174.138 174.900 0.048 0.000 1.175 51 G CA -0.174 44.949 45.100 0.039 0.000 1.642 51 G HN 0.513 nan 8.290 nan 0.000 0.644 52 D N 0.158 120.606 120.400 0.081 0.000 2.414 52 D HA 0.109 4.749 4.640 0.001 0.000 0.232 52 D C 0.112 176.422 176.300 0.016 0.000 1.070 52 D CA -0.559 53.460 54.000 0.031 0.000 0.839 52 D CB 0.643 41.446 40.800 0.004 0.000 1.079 52 D HN 0.238 nan 8.370 nan 0.000 0.521 53 N N 2.417 121.115 118.700 -0.004 0.000 2.273 53 N HA -0.040 4.701 4.740 0.001 0.000 0.231 53 N C 1.034 176.535 175.510 -0.015 0.000 1.134 53 N CA 0.035 53.079 53.050 -0.011 0.000 0.856 53 N CB 0.473 38.950 38.487 -0.017 0.000 1.068 53 N HN 0.398 nan 8.380 nan 0.000 0.510 54 T N -2.458 112.085 114.554 -0.018 0.000 2.881 54 T HA -0.033 4.317 4.350 0.001 0.000 0.270 54 T C 0.918 175.607 174.700 -0.017 0.000 1.068 54 T CA 0.761 62.848 62.100 -0.021 0.000 1.131 54 T CB 0.009 68.859 68.868 -0.030 0.000 0.871 54 T HN 0.169 nan 8.240 nan 0.000 0.479 55 A N 0.577 123.389 122.820 -0.014 0.000 3.159 55 A HA 0.734 5.055 4.320 0.001 0.000 0.330 55 A C 1.015 178.594 177.584 -0.009 0.000 1.032 55 A CA -0.194 51.837 52.037 -0.010 0.000 0.841 55 A CB -0.326 18.670 19.000 -0.007 0.000 1.093 55 A HN 1.058 nan 8.150 nan 0.000 0.478 56 G N -0.047 108.745 108.800 -0.014 0.000 2.581 56 G HA2 -0.344 3.616 3.960 0.001 0.000 0.291 56 G HA3 -0.344 3.616 3.960 0.001 0.000 0.291 56 G C 1.090 175.975 174.900 -0.025 0.000 1.277 56 G CA 0.363 45.451 45.100 -0.019 0.000 0.959 56 G HN 1.122 nan 8.290 nan 0.000 0.554 57 c N -0.289 118.288 118.600 -0.039 0.000 2.514 57 c HA 0.265 4.835 4.570 0.001 0.000 0.271 57 c C 3.051 177.116 174.090 -0.041 0.000 1.399 57 c CA 1.633 57.923 56.329 -0.065 0.000 1.765 57 c CB -1.129 41.312 42.510 -0.115 0.000 1.893 57 c HN 1.012 nan 8.230 nan 0.000 0.531 58 T N 1.504 116.054 114.554 -0.006 0.000 2.867 58 T HA -0.127 4.223 4.350 0.001 0.000 0.268 58 T C 1.811 176.546 174.700 0.058 0.000 1.057 58 T CA 2.154 64.272 62.100 0.030 0.000 1.136 58 T CB -0.294 68.592 68.868 0.030 0.000 0.874 58 T HN 0.666 nan 8.240 nan 0.000 0.466 59 S N 0.333 116.058 115.700 0.042 0.000 2.603 59 S HA 0.339 4.810 4.470 0.001 0.000 0.229 59 S C 2.070 176.751 174.600 0.134 0.000 0.972 59 S CA 0.532 58.767 58.200 0.058 0.000 0.935 59 S CB -0.335 62.873 63.200 0.012 0.000 0.769 59 S HN 0.590 nan 8.310 nan 0.000 0.536 60 A N 1.313 124.213 122.820 0.133 0.000 2.209 60 A HA 0.517 4.837 4.320 0.001 0.000 0.212 60 A C 1.571 179.365 177.584 0.349 0.000 1.158 60 A CA 0.560 52.713 52.037 0.194 0.000 0.742 60 A CB -1.270 17.751 19.000 0.035 0.000 0.790 60 A HN 1.397 nan 8.150 nan 0.000 0.472 61 G N -0.560 108.460 108.800 0.368 0.000 2.645 61 G HA2 -0.187 3.773 3.960 0.001 0.000 0.239 61 G HA3 -0.187 3.773 3.960 0.001 0.000 0.239 61 G C -2.411 172.666 174.900 0.294 0.000 1.331 61 G CA -0.206 45.119 45.100 0.374 0.000 0.890 61 G HN 0.477 nan 8.290 nan 0.000 0.572 62 P HA 0.232 nan 4.420 nan 0.000 0.279 62 P C -0.047 177.083 177.300 -0.283 0.000 1.282 62 P CA -0.354 62.679 63.100 -0.112 0.000 0.788 62 P CB 0.275 31.866 31.700 -0.181 0.000 1.139 63 H N -0.885 117.802 119.070 -0.638 0.000 2.897 63 H HA 0.015 4.572 4.556 0.001 0.000 0.347 63 H C 0.168 175.266 175.328 -0.382 0.000 1.068 63 H CA -0.487 55.169 56.048 -0.654 0.000 1.426 63 H CB -0.047 29.363 29.762 -0.587 0.000 1.410 63 H HN 0.362 nan 8.280 nan 0.000 0.597 64 F N 3.561 123.369 119.950 -0.237 0.000 2.571 64 F HA -0.092 4.435 4.527 0.000 0.000 0.390 64 F C 0.348 176.036 175.800 -0.187 0.000 1.043 64 F CA -0.123 57.750 58.000 -0.211 0.000 1.164 64 F CB 0.138 39.054 39.000 -0.140 0.000 1.049 64 F HN 0.537 nan 8.300 nan 0.000 0.552 65 N N 8.402 126.826 118.700 -0.459 0.000 2.697 65 N HA 0.242 4.983 4.740 0.001 0.000 0.253 65 N C -2.038 173.226 175.510 -0.410 0.000 1.604 65 N CA -1.623 51.158 53.050 -0.448 0.000 0.772 65 N CB 0.585 38.865 38.487 -0.345 0.000 1.267 65 N HN 0.263 nan 8.380 nan 0.000 0.510 66 P HA -0.054 nan 4.420 nan 0.000 0.223 66 P C 0.803 177.980 177.300 -0.205 0.000 1.151 66 P CA 0.742 63.639 63.100 -0.339 0.000 0.787 66 P CB 0.558 32.032 31.700 -0.376 0.000 0.788 67 L N -0.974 120.109 121.223 -0.233 0.000 2.592 67 L HA 0.146 4.486 4.340 0.001 0.000 0.227 67 L C 0.426 177.247 176.870 -0.083 0.000 1.127 67 L CA -0.045 54.717 54.840 -0.131 0.000 0.884 67 L CB -0.701 41.273 42.059 -0.141 0.000 1.065 67 L HN -0.155 nan 8.230 nan 0.000 0.457 68 S N 1.151 116.801 115.700 -0.083 0.000 3.608 68 S HA -0.130 4.340 4.470 0.001 0.000 0.382 68 S C 0.377 174.972 174.600 -0.009 0.000 0.945 68 S CA 0.509 58.687 58.200 -0.037 0.000 1.256 68 S CB -1.029 62.152 63.200 -0.032 0.000 0.913 68 S HN 0.398 nan 8.310 nan 0.000 0.518 69 R N 0.668 121.180 120.500 0.020 0.000 2.810 69 R HA 0.583 4.923 4.340 0.001 0.000 0.245 69 R C 0.361 176.665 176.300 0.007 0.000 1.168 69 R CA -0.852 55.243 56.100 -0.008 0.000 1.096 69 R CB 0.379 30.643 30.300 -0.059 0.000 1.259 69 R HN 0.091 nan 8.270 nan 0.000 0.518 70 K N 0.810 121.146 120.400 -0.107 0.000 2.087 70 K HA 0.207 4.527 4.320 0.001 0.000 0.255 70 K C 0.010 176.307 176.600 -0.505 0.000 0.988 70 K CA -0.698 55.494 56.287 -0.159 0.000 0.915 70 K CB 0.552 32.998 32.500 -0.091 0.000 1.043 70 K HN 0.494 nan 8.250 nan 0.000 0.457 71 H N -0.676 117.998 119.070 -0.661 0.000 2.852 71 H HA 0.374 4.931 4.556 0.001 0.000 0.362 71 H C 0.205 175.343 175.328 -0.317 0.000 1.122 71 H CA 1.345 56.965 56.048 -0.713 0.000 1.419 71 H CB 0.499 30.131 29.762 -0.216 0.000 1.401 71 H HN 0.717 nan 8.280 nan 0.000 0.609 72 G N 1.108 109.349 108.800 -0.931 0.000 2.550 72 G HA2 0.464 4.425 3.960 0.001 0.000 0.293 72 G HA3 0.464 4.425 3.960 0.001 0.000 0.293 72 G C -0.537 174.077 174.900 -0.478 0.000 1.402 72 G CA -0.472 44.306 45.100 -0.536 0.000 0.784 72 G HN 0.866 nan 8.290 nan 0.000 0.482 73 G N -0.542 108.128 108.800 -0.218 0.000 2.537 73 G HA2 0.550 4.510 3.960 0.001 0.000 0.273 73 G HA3 0.550 4.510 3.960 0.001 0.000 0.273 73 G C -0.681 174.179 174.900 -0.066 0.000 1.189 73 G CA -0.756 44.285 45.100 -0.099 0.000 0.881 73 G HN 0.388 nan 8.290 nan 0.000 0.535 74 P HA -0.091 nan 4.420 nan 0.000 0.221 74 P C 0.880 178.184 177.300 0.007 0.000 1.145 74 P CA 1.209 64.320 63.100 0.018 0.000 0.795 74 P CB 0.311 32.048 31.700 0.061 0.000 0.775 75 K N -0.721 119.679 120.400 -0.001 0.000 2.374 75 K HA 0.100 4.420 4.320 0.001 0.000 0.196 75 K C -0.032 176.558 176.600 -0.017 0.000 1.023 75 K CA -0.117 56.169 56.287 -0.002 0.000 1.103 75 K CB 0.143 32.646 32.500 0.005 0.000 0.848 75 K HN 0.152 nan 8.250 nan 0.000 0.528 76 D N 1.465 121.842 120.400 -0.038 0.000 2.256 76 D HA -0.006 4.634 4.640 0.001 0.000 0.250 76 D C 0.826 177.096 176.300 -0.050 0.000 1.093 76 D CA -0.051 53.919 54.000 -0.050 0.000 0.882 76 D CB 1.746 42.498 40.800 -0.080 0.000 1.185 76 D HN 0.058 nan 8.370 nan 0.000 0.437 77 E N 1.388 121.564 120.200 -0.040 0.000 2.085 77 E HA -0.237 4.113 4.350 0.001 0.000 0.194 77 E C 0.128 176.696 176.600 -0.052 0.000 0.994 77 E CA 1.086 57.466 56.400 -0.034 0.000 0.801 77 E CB 0.266 29.951 29.700 -0.025 0.000 0.743 77 E HN 0.336 nan 8.360 nan 0.000 0.453 78 E N 0.168 120.326 120.200 -0.069 0.000 2.194 78 E HA 0.211 4.562 4.350 0.001 0.000 0.284 78 E C -1.007 175.505 176.600 -0.147 0.000 1.035 78 E CA -0.267 56.077 56.400 -0.094 0.000 0.836 78 E CB 0.559 30.207 29.700 -0.086 0.000 1.070 78 E HN 0.273 nan 8.360 nan 0.000 0.401 79 R N 1.623 122.020 120.500 -0.172 0.000 2.828 79 R HA 0.335 4.675 4.340 0.001 0.000 0.280 79 R C -1.275 174.908 176.300 -0.195 0.000 1.020 79 R CA -0.813 55.136 56.100 -0.252 0.000 0.855 79 R CB 0.102 30.291 30.300 -0.185 0.000 1.278 79 R HN 0.513 nan 8.270 nan 0.000 0.495 80 H N -0.163 118.858 119.070 -0.081 0.000 2.615 80 H HA 0.193 4.749 4.556 0.001 0.000 0.363 80 H C 0.860 176.101 175.328 -0.144 0.000 1.148 80 H CA -0.442 55.543 56.048 -0.104 0.000 1.401 80 H CB 1.500 31.264 29.762 0.004 0.000 1.461 80 H HN 0.310 nan 8.280 nan 0.000 0.588 81 V N 2.287 122.112 119.914 -0.149 0.000 2.392 81 V HA -0.210 3.911 4.120 0.001 0.000 0.249 81 V C 2.212 178.322 176.094 0.026 0.000 1.059 81 V CA 2.354 64.535 62.300 -0.199 0.000 1.051 81 V CB -0.646 30.861 31.823 -0.526 0.000 0.658 81 V HN 1.064 nan 8.190 nan 0.000 0.455 82 G N -0.755 108.106 108.800 0.101 0.000 3.026 82 G HA2 -0.038 3.922 3.960 0.001 0.000 0.208 82 G HA3 -0.038 3.922 3.960 0.001 0.000 0.208 82 G C 0.096 175.078 174.900 0.136 0.000 1.169 82 G CA -0.165 45.037 45.100 0.169 0.000 0.788 82 G HN 0.440 nan 8.290 nan 0.000 0.533 83 D N 0.914 121.398 120.400 0.140 0.000 2.374 83 D HA 0.182 4.823 4.640 0.001 0.000 0.240 83 D C 0.885 177.280 176.300 0.158 0.000 1.229 83 D CA 0.044 54.151 54.000 0.177 0.000 0.895 83 D CB 1.361 42.194 40.800 0.055 0.000 1.046 83 D HN 0.117 nan 8.370 nan 0.000 0.498 84 L N 1.677 123.017 121.223 0.195 0.000 2.872 84 L HA 0.238 4.579 4.340 0.001 0.000 0.245 84 L C 1.568 178.577 176.870 0.231 0.000 1.211 84 L CA -0.374 54.579 54.840 0.189 0.000 1.013 84 L CB -0.178 41.987 42.059 0.177 0.000 1.326 84 L HN 0.541 nan 8.230 nan 0.000 0.525 85 G N 1.185 110.113 108.800 0.215 0.000 2.556 85 G HA2 -0.280 3.681 3.960 0.001 0.000 0.283 85 G HA3 -0.280 3.681 3.960 0.001 0.000 0.283 85 G C -0.095 174.914 174.900 0.181 0.000 1.177 85 G CA -0.192 45.019 45.100 0.184 0.000 0.978 85 G HN 0.363 nan 8.290 nan 0.000 0.554 86 N N -0.096 118.681 118.700 0.129 0.000 2.265 86 N HA 0.629 5.369 4.740 0.001 0.000 0.300 86 N C -0.136 175.381 175.510 0.011 0.000 1.148 86 N CA 0.242 53.346 53.050 0.091 0.000 0.772 86 N CB 2.315 40.842 38.487 0.066 0.000 1.434 86 N HN 1.255 nan 8.380 nan 0.000 0.481 87 V N -1.726 118.160 119.914 -0.047 0.000 2.815 87 V HA 0.756 4.876 4.120 0.001 0.000 0.314 87 V C -0.071 176.003 176.094 -0.034 0.000 1.064 87 V CA -0.466 61.745 62.300 -0.149 0.000 0.952 87 V CB 1.694 33.279 31.823 -0.396 0.000 1.020 87 V HN 0.564 nan 8.190 nan 0.000 0.439 88 T N 2.861 117.393 114.554 -0.037 0.000 2.812 88 T HA 0.789 5.140 4.350 0.001 0.000 0.282 88 T C 0.033 174.743 174.700 0.018 0.000 0.990 88 T CA 0.069 62.171 62.100 0.004 0.000 0.960 88 T CB 1.373 70.234 68.868 -0.012 0.000 0.948 88 T HN 1.339 nan 8.240 nan 0.000 0.438 89 A N 3.081 125.943 122.820 0.069 0.000 2.293 89 A HA 0.704 5.024 4.320 0.001 0.000 0.302 89 A C 0.014 177.617 177.584 0.031 0.000 1.119 89 A CA -0.829 51.242 52.037 0.056 0.000 0.823 89 A CB 0.323 19.391 19.000 0.115 0.000 1.097 89 A HN 0.870 nan 8.150 nan 0.000 0.491 90 D N 0.328 120.738 120.400 0.017 0.000 2.437 90 D HA 0.320 4.960 4.640 0.001 0.000 0.259 90 D C 0.630 176.938 176.300 0.015 0.000 1.118 90 D CA -0.693 53.313 54.000 0.011 0.000 1.017 90 D CB 0.504 41.306 40.800 0.003 0.000 1.120 90 D HN 0.429 nan 8.370 nan 0.000 0.541 91 K N -0.648 119.758 120.400 0.010 0.000 2.207 91 K HA -0.225 4.096 4.320 0.001 0.000 0.208 91 K C 0.433 177.040 176.600 0.012 0.000 1.046 91 K CA 2.049 58.343 56.287 0.011 0.000 0.929 91 K CB -0.327 32.177 32.500 0.007 0.000 0.720 91 K HN 0.459 nan 8.250 nan 0.000 0.463 92 D N -1.239 119.166 120.400 0.008 0.000 2.349 92 D HA 0.071 4.711 4.640 0.001 0.000 0.224 92 D C 0.713 177.016 176.300 0.006 0.000 1.029 92 D CA 0.742 54.746 54.000 0.006 0.000 0.879 92 D CB 0.615 41.416 40.800 0.002 0.000 0.906 92 D HN 0.383 nan 8.370 nan 0.000 0.528 93 G N -0.132 108.675 108.800 0.012 0.000 2.132 93 G HA2 -0.235 3.725 3.960 0.001 0.000 0.228 93 G HA3 -0.235 3.725 3.960 0.001 0.000 0.228 93 G C 0.048 174.944 174.900 -0.006 0.000 1.000 93 G CA -0.096 45.011 45.100 0.011 0.000 0.693 93 G HN 0.279 nan 8.290 nan 0.000 0.515 94 V N 0.391 120.302 119.914 -0.005 0.000 2.459 94 V HA 0.844 4.964 4.120 0.001 0.000 0.295 94 V C 0.430 176.512 176.094 -0.020 0.000 1.029 94 V CA -0.109 62.180 62.300 -0.018 0.000 0.874 94 V CB 1.798 33.612 31.823 -0.015 0.000 0.985 94 V HN 1.263 nan 8.190 nan 0.000 0.438 95 A N 3.332 126.126 122.820 -0.042 0.000 2.319 95 A HA 0.709 5.029 4.320 0.001 0.000 0.310 95 A C -0.897 176.641 177.584 -0.077 0.000 1.152 95 A CA -0.582 51.421 52.037 -0.057 0.000 0.783 95 A CB 0.737 19.689 19.000 -0.079 0.000 1.184 95 A HN 0.822 nan 8.150 nan 0.000 0.474 96 D N 1.507 121.872 120.400 -0.059 0.000 2.317 96 D HA 0.443 5.084 4.640 0.001 0.000 0.234 96 D C -0.296 175.963 176.300 -0.067 0.000 1.112 96 D CA 0.251 54.222 54.000 -0.047 0.000 0.840 96 D CB 1.531 42.320 40.800 -0.018 0.000 1.078 96 D HN 0.246 nan 8.370 nan 0.000 0.486 97 V N 2.187 122.052 119.914 -0.082 0.000 2.465 97 V HA 0.532 4.652 4.120 0.001 0.000 0.279 97 V C 0.199 176.302 176.094 0.015 0.000 1.045 97 V CA -0.319 61.920 62.300 -0.101 0.000 0.938 97 V CB 1.549 33.251 31.823 -0.201 0.000 0.986 97 V HN 0.529 nan 8.190 nan 0.000 0.467 98 S N 5.530 121.242 115.700 0.021 0.000 2.397 98 S HA 0.584 5.054 4.470 0.001 0.000 0.190 98 S C -0.942 173.691 174.600 0.056 0.000 1.100 98 S CA -0.404 57.837 58.200 0.068 0.000 1.150 98 S CB -0.054 63.167 63.200 0.034 0.000 1.302 98 S HN 0.546 nan 8.310 nan 0.000 0.417 99 I N 2.225 122.846 120.570 0.084 0.000 2.797 99 I HA 0.583 4.754 4.170 0.001 0.000 0.307 99 I C -0.127 176.050 176.117 0.101 0.000 1.033 99 I CA -0.739 60.614 61.300 0.088 0.000 1.071 99 I CB 2.201 40.272 38.000 0.118 0.000 1.255 99 I HN 0.443 nan 8.210 nan 0.000 0.445 100 E N 3.017 123.272 120.200 0.090 0.000 2.260 100 E HA 0.352 4.702 4.350 0.001 0.000 0.266 100 E C -1.923 174.736 176.600 0.097 0.000 0.887 100 E CA -0.508 55.948 56.400 0.093 0.000 0.777 100 E CB 2.179 31.918 29.700 0.064 0.000 1.205 100 E HN 0.578 nan 8.360 nan 0.000 0.414 101 D N 1.067 121.538 120.400 0.119 0.000 2.619 101 D HA 0.237 4.877 4.640 0.001 0.000 0.241 101 D C 0.104 176.472 176.300 0.115 0.000 1.087 101 D CA -0.423 53.647 54.000 0.117 0.000 0.851 101 D CB 1.534 42.420 40.800 0.142 0.000 1.474 101 D HN 0.271 nan 8.370 nan 0.000 0.478 102 S N 0.844 116.602 115.700 0.098 0.000 2.540 102 S HA 0.100 4.570 4.470 0.001 0.000 0.218 102 S C 1.204 175.877 174.600 0.120 0.000 0.977 102 S CA -0.274 57.983 58.200 0.095 0.000 0.918 102 S CB 0.418 63.660 63.200 0.069 0.000 0.806 102 S HN 0.312 nan 8.310 nan 0.000 0.496 103 V N 2.534 122.528 119.914 0.133 0.000 2.492 103 V HA 0.250 4.371 4.120 0.001 0.000 0.241 103 V C 1.319 177.555 176.094 0.238 0.000 1.041 103 V CA 0.366 62.771 62.300 0.175 0.000 1.057 103 V CB -0.561 31.313 31.823 0.085 0.000 0.711 103 V HN 0.650 nan 8.190 nan 0.000 0.468 104 I N -0.843 119.841 120.570 0.190 0.000 3.060 104 I HA 0.514 4.684 4.170 0.001 0.000 0.285 104 I C 0.154 176.395 176.117 0.206 0.000 1.190 104 I CA 0.499 61.928 61.300 0.215 0.000 1.363 104 I CB 0.836 38.957 38.000 0.202 0.000 1.396 104 I HN 0.161 nan 8.210 nan 0.000 0.607 105 S N 2.588 118.400 115.700 0.186 0.000 2.615 105 S HA 0.528 4.999 4.470 0.001 0.000 0.269 105 S C -0.246 174.397 174.600 0.071 0.000 1.161 105 S CA -0.891 57.385 58.200 0.127 0.000 0.817 105 S CB 1.502 64.770 63.200 0.112 0.000 1.131 105 S HN 0.702 nan 8.310 nan 0.000 0.467 106 L N 2.246 123.497 121.223 0.046 0.000 2.769 106 L HA 0.387 4.727 4.340 0.001 0.000 0.240 106 L C 0.153 177.027 176.870 0.007 0.000 1.163 106 L CA -0.081 54.763 54.840 0.005 0.000 0.962 106 L CB 0.001 42.066 42.059 0.011 0.000 1.258 106 L HN 0.688 nan 8.230 nan 0.000 0.513 107 S N -1.839 113.876 115.700 0.025 0.000 2.588 107 S HA 0.814 5.284 4.470 0.001 0.000 0.269 107 S C -0.053 174.565 174.600 0.031 0.000 1.157 107 S CA -0.152 58.059 58.200 0.019 0.000 0.824 107 S CB 2.324 65.531 63.200 0.011 0.000 1.126 107 S HN 0.330 nan 8.310 nan 0.000 0.464 108 G N 1.587 110.404 108.800 0.029 0.000 2.645 108 G HA2 -0.191 3.769 3.960 0.001 0.000 0.239 108 G HA3 -0.191 3.769 3.960 0.001 0.000 0.239 108 G C -0.022 174.935 174.900 0.096 0.000 1.331 108 G CA 0.546 45.667 45.100 0.035 0.000 0.890 108 G HN 0.779 nan 8.290 nan 0.000 0.572 109 D N -0.234 120.237 120.400 0.119 0.000 2.144 109 D HA -0.043 4.597 4.640 0.001 0.000 0.199 109 D C 1.816 178.357 176.300 0.402 0.000 0.984 109 D CA 1.702 55.840 54.000 0.229 0.000 0.834 109 D CB -0.302 40.637 40.800 0.232 0.000 0.955 109 D HN 0.665 nan 8.370 nan 0.000 0.465 110 H N -0.428 118.725 119.070 0.138 0.000 2.536 110 H HA 0.156 4.713 4.556 0.001 0.000 0.276 110 H C 0.538 176.033 175.328 0.279 0.000 1.019 110 H CA -0.445 55.731 56.048 0.214 0.000 1.159 110 H CB 0.344 30.170 29.762 0.108 0.000 1.373 110 H HN -0.104 nan 8.280 nan 0.000 0.584 111 S N 1.764 117.634 115.700 0.285 0.000 2.525 111 S HA 0.020 4.490 4.470 0.001 0.000 0.285 111 S C 1.357 175.913 174.600 -0.074 0.000 1.283 111 S CA -0.571 57.684 58.200 0.092 0.000 1.072 111 S CB 0.068 63.285 63.200 0.029 0.000 0.867 111 S HN 0.524 nan 8.310 nan 0.000 0.492 112 I N 3.577 124.054 120.570 -0.155 0.000 3.928 112 I HA 0.406 4.576 4.170 0.001 0.000 0.335 112 I C 0.011 175.922 176.117 -0.344 0.000 1.325 112 I CA -0.393 60.695 61.300 -0.353 0.000 1.107 112 I CB -0.066 37.747 38.000 -0.311 0.000 1.014 112 I HN 0.445 nan 8.210 nan 0.000 0.400 113 I N 3.454 123.878 120.570 -0.242 0.000 2.618 113 I HA 0.168 4.338 4.170 0.001 0.000 0.284 113 I C 1.483 177.488 176.117 -0.187 0.000 1.146 113 I CA 1.154 62.334 61.300 -0.200 0.000 1.425 113 I CB 0.497 38.422 38.000 -0.126 0.000 1.383 113 I HN 0.545 nan 8.210 nan 0.000 0.562 114 G N 4.954 113.654 108.800 -0.166 0.000 2.143 114 G HA2 -0.239 3.721 3.960 0.001 0.000 0.249 114 G HA3 -0.239 3.721 3.960 0.001 0.000 0.249 114 G C 0.371 175.186 174.900 -0.141 0.000 0.981 114 G CA -0.164 44.861 45.100 -0.125 0.000 0.665 114 G HN 0.634 nan 8.290 nan 0.000 0.528 115 R N -0.789 119.583 120.500 -0.213 0.000 2.867 115 R HA 0.733 5.073 4.340 0.001 0.000 0.227 115 R C -0.420 175.788 176.300 -0.153 0.000 1.372 115 R CA -0.339 55.629 56.100 -0.221 0.000 1.083 115 R CB 0.752 30.801 30.300 -0.419 0.000 1.596 115 R HN 0.124 nan 8.270 nan 0.000 0.522 116 T N 1.468 115.961 114.554 -0.102 0.000 2.829 116 T HA 0.339 4.690 4.350 0.001 0.000 0.280 116 T C -1.067 173.599 174.700 -0.056 0.000 0.999 116 T CA -0.618 61.442 62.100 -0.066 0.000 0.983 116 T CB 1.311 70.159 68.868 -0.033 0.000 0.968 116 T HN 0.142 nan 8.240 nan 0.000 0.446 117 L N 4.693 125.875 121.223 -0.069 0.000 2.289 117 L HA 0.725 5.065 4.340 0.001 0.000 0.285 117 L C -1.011 175.801 176.870 -0.097 0.000 1.049 117 L CA -0.234 54.557 54.840 -0.081 0.000 0.804 117 L CB 0.871 42.921 42.059 -0.014 0.000 1.195 117 L HN 0.448 nan 8.230 nan 0.000 0.428 118 V N 5.376 125.215 119.914 -0.124 0.000 2.735 118 V HA 0.567 4.687 4.120 0.001 0.000 0.310 118 V C -0.778 175.274 176.094 -0.071 0.000 1.061 118 V CA -0.812 61.386 62.300 -0.169 0.000 0.913 118 V CB 2.027 33.610 31.823 -0.401 0.000 1.005 118 V HN 0.547 nan 8.190 nan 0.000 0.428 119 V N 4.284 124.158 119.914 -0.066 0.000 2.487 119 V HA 0.571 4.691 4.120 0.001 0.000 0.298 119 V C -0.454 175.584 176.094 -0.094 0.000 1.028 119 V CA -0.247 62.093 62.300 0.068 0.000 0.860 119 V CB 1.371 33.256 31.823 0.103 0.000 0.991 119 V HN 0.928 nan 8.190 nan 0.000 0.427 120 H N 3.574 122.724 119.070 0.134 0.000 2.495 120 H HA 0.293 4.849 4.556 0.001 0.000 0.350 120 H C 0.650 176.111 175.328 0.221 0.000 1.202 120 H CA 0.069 56.215 56.048 0.164 0.000 1.322 120 H CB 2.003 31.899 29.762 0.224 0.000 1.544 120 H HN 0.822 nan 8.280 nan 0.000 0.565 121 E N 1.217 121.614 120.200 0.328 0.000 2.072 121 E HA -0.086 4.264 4.350 0.001 0.000 0.191 121 E C -0.237 176.586 176.600 0.372 0.000 0.985 121 E CA 1.118 57.704 56.400 0.310 0.000 0.801 121 E CB 0.394 30.207 29.700 0.189 0.000 0.750 121 E HN 0.420 nan 8.360 nan 0.000 0.452 122 K N -0.544 120.009 120.400 0.255 0.000 2.280 122 K HA 0.553 4.873 4.320 0.001 0.000 0.234 122 K C -0.790 175.859 176.600 0.082 0.000 1.028 122 K CA -0.646 55.703 56.287 0.103 0.000 0.882 122 K CB 1.637 34.182 32.500 0.075 0.000 1.194 122 K HN 0.023 nan 8.250 nan 0.000 0.458 123 A N 0.949 123.769 122.820 0.000 0.000 2.386 123 A HA 0.061 4.381 4.320 0.001 0.000 0.248 123 A C -0.466 177.164 177.584 0.076 0.000 1.082 123 A CA -0.020 52.029 52.037 0.021 0.000 0.789 123 A CB 0.177 19.167 19.000 -0.017 0.000 1.025 123 A HN 0.669 nan 8.150 nan 0.000 0.490 124 D N 0.826 121.298 120.400 0.120 0.000 2.280 124 D HA 0.201 4.842 4.640 0.001 0.000 0.243 124 D C 0.013 176.402 176.300 0.149 0.000 1.129 124 D CA -0.326 53.785 54.000 0.184 0.000 0.848 124 D CB 1.089 42.077 40.800 0.314 0.000 1.107 124 D HN 0.500 nan 8.370 nan 0.000 0.471 125 D N 3.277 123.757 120.400 0.133 0.000 2.323 125 D HA -0.047 4.593 4.640 0.001 0.000 0.239 125 D C 1.148 177.511 176.300 0.105 0.000 1.129 125 D CA -0.259 53.799 54.000 0.096 0.000 0.865 125 D CB -0.366 40.474 40.800 0.067 0.000 0.913 125 D HN 0.348 nan 8.370 nan 0.000 0.517 126 L N -1.090 120.223 121.223 0.151 0.000 4.555 126 L HA -0.195 4.146 4.340 0.001 0.000 0.431 126 L C 1.548 178.426 176.870 0.014 0.000 1.136 126 L CA 0.867 55.745 54.840 0.063 0.000 0.972 126 L CB -2.109 39.962 42.059 0.020 0.000 1.999 126 L HN 0.481 nan 8.230 nan 0.000 0.900 127 G N -1.919 106.966 108.800 0.141 0.000 2.136 127 G HA2 -0.357 3.604 3.960 0.001 0.000 0.242 127 G HA3 -0.357 3.604 3.960 0.001 0.000 0.242 127 G C 0.686 175.605 174.900 0.030 0.000 0.989 127 G CA 0.538 45.699 45.100 0.101 0.000 0.682 127 G HN 0.386 nan 8.290 nan 0.000 0.522 128 K N 0.414 120.832 120.400 0.030 0.000 2.372 128 K HA 0.410 4.731 4.320 0.001 0.000 0.200 128 K C 1.596 178.205 176.600 0.016 0.000 1.022 128 K CA 0.523 56.818 56.287 0.013 0.000 1.125 128 K CB 0.583 33.088 32.500 0.008 0.000 0.855 128 K HN 0.519 nan 8.250 nan 0.000 0.524 129 G N -0.221 108.593 108.800 0.024 0.000 2.527 129 G HA2 0.302 4.262 3.960 0.001 0.000 0.248 129 G HA3 0.302 4.262 3.960 0.001 0.000 0.248 129 G C 0.388 175.294 174.900 0.010 0.000 1.231 129 G CA -0.554 44.557 45.100 0.018 0.000 0.838 129 G HN 0.233 nan 8.290 nan 0.000 0.570 130 G N 0.256 109.060 108.800 0.007 0.000 3.401 130 G HA2 0.409 4.370 3.960 0.001 0.000 0.251 130 G HA3 0.409 4.370 3.960 0.001 0.000 0.251 130 G C 0.085 174.986 174.900 0.002 0.000 0.960 130 G CA -0.343 44.759 45.100 0.004 0.000 1.900 130 G HN 0.973 nan 8.290 nan 0.000 0.645 131 N N -2.492 116.209 118.700 0.002 0.000 2.745 131 N HA 0.124 4.865 4.740 0.001 0.000 0.256 131 N C 0.356 175.865 175.510 -0.003 0.000 1.268 131 N CA -0.882 52.167 53.050 -0.001 0.000 0.887 131 N CB 1.188 39.674 38.487 -0.001 0.000 1.575 131 N HN -0.043 nan 8.380 nan 0.000 0.496 132 E N -0.112 120.084 120.200 -0.006 0.000 2.110 132 E HA -0.257 4.093 4.350 0.001 0.000 0.193 132 E C 1.000 177.590 176.600 -0.016 0.000 0.988 132 E CA 1.228 57.622 56.400 -0.009 0.000 0.804 132 E CB 0.116 29.809 29.700 -0.011 0.000 0.745 132 E HN 0.666 nan 8.360 nan 0.000 0.458 133 E N 0.389 120.576 120.200 -0.021 0.000 2.130 133 E HA -0.195 4.155 4.350 0.001 0.000 0.196 133 E C 1.902 178.473 176.600 -0.047 0.000 0.998 133 E CA 1.432 57.809 56.400 -0.039 0.000 0.806 133 E CB -0.456 29.224 29.700 -0.033 0.000 0.738 133 E HN 0.156 nan 8.360 nan 0.000 0.459 134 S N -1.088 114.602 115.700 -0.016 0.000 2.399 134 S HA -0.153 4.317 4.470 0.001 0.000 0.231 134 S C 1.869 176.496 174.600 0.045 0.000 1.022 134 S CA 1.897 60.105 58.200 0.012 0.000 0.983 134 S CB -0.664 62.553 63.200 0.029 0.000 0.803 134 S HN 0.582 nan 8.310 nan 0.000 0.480 135 T N -1.991 112.576 114.554 0.022 0.000 3.129 135 T HA 0.273 4.623 4.350 0.001 0.000 0.251 135 T C 1.261 175.988 174.700 0.045 0.000 1.117 135 T CA 0.156 62.280 62.100 0.039 0.000 1.034 135 T CB -0.004 68.868 68.868 0.007 0.000 0.968 135 T HN 0.431 nan 8.240 nan 0.000 0.526 136 K N 0.679 121.061 120.400 -0.030 0.000 2.362 136 K HA 0.139 4.459 4.320 0.001 0.000 0.203 136 K C 2.156 178.532 176.600 -0.374 0.000 1.198 136 K CA 1.025 57.258 56.287 -0.089 0.000 0.908 136 K CB 0.467 32.897 32.500 -0.117 0.000 1.236 136 K HN 0.419 nan 8.250 nan 0.000 0.487 137 T N -3.404 110.876 114.554 -0.457 0.000 2.975 137 T HA 0.231 4.582 4.350 0.001 0.000 0.261 137 T C 1.318 175.664 174.700 -0.590 0.000 0.984 137 T CA 0.532 62.227 62.100 -0.673 0.000 0.911 137 T CB 1.026 69.666 68.868 -0.380 0.000 1.127 137 T HN 0.308 nan 8.240 nan 0.000 0.514 138 G N 2.623 111.209 108.800 -0.357 0.000 2.148 138 G HA2 -0.319 3.641 3.960 0.001 0.000 0.254 138 G HA3 -0.319 3.641 3.960 0.001 0.000 0.254 138 G C 0.377 175.268 174.900 -0.015 0.000 0.981 138 G CA 0.086 45.157 45.100 -0.049 0.000 0.670 138 G HN 0.643 nan 8.290 nan 0.000 0.528 139 N N -1.939 116.721 118.700 -0.065 0.000 2.721 139 N HA -0.273 4.468 4.740 0.001 0.000 0.249 139 N C 1.393 176.900 175.510 -0.004 0.000 1.072 139 N CA 1.471 54.506 53.050 -0.026 0.000 0.710 139 N CB -1.331 37.157 38.487 0.000 0.000 0.993 139 N HN 1.563 nan 8.380 nan 0.000 0.547 140 A N -0.229 122.568 122.820 -0.038 0.000 2.206 140 A HA 0.429 4.749 4.320 0.001 0.000 0.211 140 A C 1.561 179.185 177.584 0.068 0.000 1.158 140 A CA 1.629 53.663 52.037 -0.005 0.000 0.761 140 A CB -0.132 18.812 19.000 -0.093 0.000 0.801 140 A HN 1.187 nan 8.150 nan 0.000 0.473 141 G N -0.452 108.388 108.800 0.065 0.000 2.584 141 G HA2 -0.070 3.890 3.960 0.001 0.000 0.229 141 G HA3 -0.070 3.890 3.960 0.001 0.000 0.229 141 G C 0.325 175.405 174.900 0.301 0.000 1.320 141 G CA 0.211 45.401 45.100 0.151 0.000 0.891 141 G HN 1.722 nan 8.290 nan 0.000 0.573 142 S N -0.208 115.634 115.700 0.237 0.000 2.584 142 S HA 0.550 5.021 4.470 0.001 0.000 0.270 142 S C 0.488 175.205 174.600 0.194 0.000 1.346 142 S CA 0.339 58.664 58.200 0.208 0.000 1.018 142 S CB 0.874 64.139 63.200 0.110 0.000 0.899 142 S HN 0.830 nan 8.310 nan 0.000 0.542 143 R N 1.752 122.269 120.500 0.028 0.000 2.196 143 R HA 0.345 4.685 4.340 0.001 0.000 0.340 143 R C 0.501 176.738 176.300 -0.105 0.000 1.043 143 R CA -0.362 55.621 56.100 -0.195 0.000 0.883 143 R CB 0.345 30.498 30.300 -0.246 0.000 1.078 143 R HN 0.643 nan 8.270 nan 0.000 0.462 144 L N 1.381 122.543 121.223 -0.101 0.000 2.127 144 L HA 0.182 4.522 4.340 0.001 0.000 0.203 144 L C 0.910 177.734 176.870 -0.077 0.000 1.080 144 L CA 0.714 55.514 54.840 -0.067 0.000 0.768 144 L CB -0.013 42.005 42.059 -0.068 0.000 0.924 144 L HN 0.624 nan 8.230 nan 0.000 0.444 145 A N -1.010 121.752 122.820 -0.096 0.000 2.572 145 A HA 0.656 4.977 4.320 0.001 0.000 0.295 145 A C -1.098 176.433 177.584 -0.088 0.000 1.072 145 A CA -0.537 51.454 52.037 -0.076 0.000 0.691 145 A CB 1.505 20.471 19.000 -0.056 0.000 1.291 145 A HN 0.305 nan 8.150 nan 0.000 0.404 146 c N -1.109 117.449 118.600 -0.070 0.000 3.311 146 c HA 1.030 5.600 4.570 0.001 0.000 0.325 146 c C -0.030 174.032 174.090 -0.046 0.000 1.352 146 c CA -0.106 56.178 56.329 -0.075 0.000 1.308 146 c CB 1.205 43.644 42.510 -0.119 0.000 1.619 146 c HN 2.342 nan 8.230 nan 0.000 0.469 147 G N 0.169 108.945 108.800 -0.040 0.000 2.732 147 G HA2 0.607 4.568 3.960 0.001 0.000 0.296 147 G HA3 0.607 4.568 3.960 0.001 0.000 0.296 147 G C -1.470 173.407 174.900 -0.039 0.000 1.448 147 G CA -0.483 44.600 45.100 -0.029 0.000 0.911 147 G HN 1.274 nan 8.290 nan 0.000 0.528 148 V N 2.104 121.993 119.914 -0.042 0.000 2.614 148 V HA 0.207 4.327 4.120 0.001 0.000 0.291 148 V C 0.720 176.768 176.094 -0.076 0.000 1.049 148 V CA -0.176 62.088 62.300 -0.059 0.000 1.038 148 V CB 1.175 32.969 31.823 -0.048 0.000 0.980 148 V HN 0.553 nan 8.190 nan 0.000 0.481 149 I N 4.882 125.375 120.570 -0.127 0.000 2.406 149 I HA 0.356 4.526 4.170 0.001 0.000 0.293 149 I C 0.995 177.021 176.117 -0.151 0.000 1.101 149 I CA 0.592 61.782 61.300 -0.184 0.000 1.334 149 I CB 0.224 38.018 38.000 -0.344 0.000 1.421 149 I HN 0.745 nan 8.210 nan 0.000 0.513 150 G N 6.522 115.262 108.800 -0.101 0.000 2.489 150 G HA2 0.666 4.626 3.960 0.001 0.000 0.327 150 G HA3 0.666 4.626 3.960 0.001 0.000 0.327 150 G C -0.360 174.503 174.900 -0.061 0.000 1.189 150 G CA -0.867 44.187 45.100 -0.075 0.000 0.962 150 G HN 0.448 nan 8.290 nan 0.000 0.486 151 I N 1.105 121.646 120.570 -0.047 0.000 2.598 151 I HA 0.156 4.326 4.170 0.001 0.000 0.284 151 I C 1.287 177.395 176.117 -0.014 0.000 1.140 151 I CA 0.108 61.390 61.300 -0.029 0.000 1.420 151 I CB 1.500 39.487 38.000 -0.022 0.000 1.387 151 I HN 0.561 nan 8.210 nan 0.000 0.553 152 A N 5.687 128.506 122.820 -0.002 0.000 2.382 152 A HA 0.208 4.528 4.320 0.001 0.000 0.228 152 A C 0.476 178.071 177.584 0.018 0.000 1.217 152 A CA 0.173 52.214 52.037 0.007 0.000 0.923 152 A CB 0.402 19.406 19.000 0.008 0.000 0.979 152 A HN 0.799 nan 8.150 nan 0.000 0.515 153 Q N 0.000 119.813 119.800 0.021 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 153 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481