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 1p1v_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADHLGKXX XXXXXKTGNA 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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N -1.431 113.149 114.554 0.044 0.000 3.001 2 T HA 0.392 4.742 4.350 0.000 0.000 0.251 2 T C 0.454 175.214 174.700 0.101 0.000 1.040 2 T CA 0.468 62.608 62.100 0.066 0.000 0.985 2 T CB -0.074 68.831 68.868 0.062 0.000 1.011 2 T HN 0.591 nan 8.240 nan 0.000 0.509 3 K N 0.543 121.000 120.400 0.094 0.000 2.469 3 K HA 0.813 5.133 4.320 0.000 0.000 0.254 3 K C -1.376 175.280 176.600 0.094 0.000 0.939 3 K CA -0.902 55.462 56.287 0.128 0.000 0.812 3 K CB 2.657 35.235 32.500 0.130 0.000 1.301 3 K HN 0.217 nan 8.250 nan 0.000 0.433 4 A N 1.113 124.014 122.820 0.135 0.000 2.569 4 A HA 0.864 5.184 4.320 0.000 0.000 0.290 4 A C -1.686 176.013 177.584 0.192 0.000 1.136 4 A CA -0.740 51.360 52.037 0.105 0.000 0.710 4 A CB 2.075 21.058 19.000 -0.028 0.000 1.303 4 A HN 0.401 nan 8.150 nan 0.000 0.413 5 V N -0.939 119.062 119.914 0.145 0.000 3.120 5 V HA 0.681 4.801 4.120 0.000 0.000 0.303 5 V C -1.536 174.629 176.094 0.119 0.000 1.238 5 V CA -0.238 62.126 62.300 0.106 0.000 1.008 5 V CB 1.827 33.649 31.823 -0.002 0.000 1.064 5 V HN 1.798 nan 8.190 nan 0.000 0.434 6 C N 4.989 124.352 119.300 0.104 0.000 2.608 6 C HA 0.777 5.237 4.460 0.000 0.000 0.325 6 C C -0.909 174.098 174.990 0.029 0.000 1.147 6 C CA -0.323 58.746 59.018 0.086 0.000 1.359 6 C CB 0.951 28.798 27.740 0.179 0.000 1.912 6 C HN 0.826 nan 8.230 nan 0.000 0.466 7 V N 7.086 127.007 119.914 0.012 0.000 2.348 7 V HA 0.387 4.507 4.120 0.000 0.000 0.270 7 V C -0.192 175.903 176.094 0.002 0.000 1.037 7 V CA -0.230 62.068 62.300 -0.003 0.000 0.872 7 V CB 1.004 32.822 31.823 -0.010 0.000 1.002 7 V HN 0.696 nan 8.190 nan 0.000 0.464 8 L N 6.794 128.018 121.223 0.002 0.000 2.276 8 L HA 0.530 4.870 4.340 0.000 0.000 0.286 8 L C 0.290 177.150 176.870 -0.016 0.000 1.061 8 L CA 0.511 55.351 54.840 0.001 0.000 0.807 8 L CB 0.649 42.717 42.059 0.015 0.000 1.177 8 L HN 0.562 nan 8.230 nan 0.000 0.429 9 K N 1.492 121.879 120.400 -0.021 0.000 2.480 9 K HA 0.894 5.214 4.320 0.000 0.000 0.258 9 K C -0.266 176.314 176.600 -0.032 0.000 0.990 9 K CA -0.908 55.363 56.287 -0.026 0.000 0.857 9 K CB 2.629 35.117 32.500 -0.022 0.000 1.384 9 K HN 0.672 nan 8.250 nan 0.000 0.446 10 G N -0.301 108.479 108.800 -0.033 0.000 2.871 10 G HA2 0.139 4.099 3.960 0.000 0.000 0.282 10 G HA3 0.139 4.099 3.960 0.000 0.000 0.282 10 G C -0.804 174.079 174.900 -0.027 0.000 1.212 10 G CA -0.363 44.716 45.100 -0.034 0.000 0.812 10 G HN 0.515 nan 8.290 nan 0.000 0.547 11 D N -0.044 120.341 120.400 -0.025 0.000 2.350 11 D HA 0.202 4.842 4.640 0.000 0.000 0.213 11 D C 1.234 177.524 176.300 -0.017 0.000 1.031 11 D CA 0.778 54.767 54.000 -0.019 0.000 0.861 11 D CB 1.150 41.941 40.800 -0.016 0.000 0.926 11 D HN 0.401 nan 8.370 nan 0.000 0.520 12 G N 1.140 109.928 108.800 -0.021 0.000 3.119 12 G HA2 0.329 4.289 3.960 0.000 0.000 0.206 12 G HA3 0.329 4.289 3.960 0.000 0.000 0.206 12 G C -1.794 173.091 174.900 -0.025 0.000 1.313 12 G CA -0.533 44.555 45.100 -0.020 0.000 1.010 12 G HN -0.146 nan 8.290 nan 0.000 0.578 13 P HA 0.172 nan 4.420 nan 0.000 0.249 13 P C -0.035 177.239 177.300 -0.043 0.000 1.229 13 P CA 0.040 63.122 63.100 -0.031 0.000 0.788 13 P CB 0.369 32.053 31.700 -0.027 0.000 1.072 14 V N 2.224 122.107 119.914 -0.052 0.000 2.461 14 V HA 0.270 4.390 4.120 0.000 0.000 0.275 14 V C 0.174 176.233 176.094 -0.059 0.000 1.047 14 V CA 0.122 62.379 62.300 -0.072 0.000 0.955 14 V CB 0.550 32.316 31.823 -0.094 0.000 0.988 14 V HN 0.279 nan 8.190 nan 0.000 0.471 15 Q N 3.971 123.736 119.800 -0.058 0.000 2.578 15 Q HA 0.874 5.214 4.340 0.000 0.000 0.284 15 Q C -0.616 175.356 176.000 -0.048 0.000 0.960 15 Q CA -0.277 55.499 55.803 -0.045 0.000 0.809 15 Q CB 2.041 30.758 28.738 -0.036 0.000 1.462 15 Q HN 0.897 nan 8.270 nan 0.000 0.392 16 G N 0.181 108.957 108.800 -0.039 0.000 2.340 16 G HA2 0.572 4.532 3.960 0.000 0.000 0.299 16 G HA3 0.572 4.532 3.960 0.000 0.000 0.299 16 G C -1.775 173.100 174.900 -0.042 0.000 1.291 16 G CA -0.788 44.285 45.100 -0.045 0.000 0.841 16 G HN 0.654 nan 8.290 nan 0.000 0.500 17 I N 0.715 121.248 120.570 -0.062 0.000 2.498 17 I HA 0.478 4.648 4.170 0.000 0.000 0.290 17 I C -0.857 175.175 176.117 -0.142 0.000 1.032 17 I CA -0.868 60.382 61.300 -0.083 0.000 1.073 17 I CB 2.069 40.015 38.000 -0.089 0.000 1.251 17 I HN 0.170 nan 8.210 nan 0.000 0.426 18 I N 5.434 125.909 120.570 -0.158 0.000 2.465 18 I HA 0.376 4.547 4.170 0.000 0.000 0.291 18 I C -0.484 175.330 176.117 -0.505 0.000 1.014 18 I CA -0.630 60.478 61.300 -0.319 0.000 1.093 18 I CB 1.731 39.626 38.000 -0.175 0.000 1.267 18 I HN 0.557 nan 8.210 nan 0.000 0.431 19 N N 5.770 123.935 118.700 -0.892 0.000 2.456 19 N HA 0.614 5.354 4.740 0.000 0.000 0.296 19 N C -1.253 173.551 175.510 -1.176 0.000 1.102 19 N CA -0.298 52.109 53.050 -1.071 0.000 0.924 19 N CB 2.243 39.635 38.487 -1.826 0.000 1.186 19 N HN 0.229 nan 8.380 nan 0.000 0.492 20 F N 0.093 119.813 119.950 -0.384 0.000 2.551 20 F HA 0.387 4.914 4.527 0.001 0.000 0.316 20 F C 0.334 176.226 175.800 0.152 0.000 1.089 20 F CA -0.769 57.210 58.000 -0.035 0.000 0.915 20 F CB 2.140 41.138 39.000 -0.003 0.000 1.186 20 F HN 0.356 nan 8.300 nan 0.000 0.456 21 E N 2.008 122.512 120.200 0.507 0.000 2.290 21 E HA 0.315 4.666 4.350 0.000 0.000 0.274 21 E C -1.798 174.960 176.600 0.262 0.000 0.889 21 E CA -0.684 55.950 56.400 0.389 0.000 0.760 21 E CB 1.991 31.960 29.700 0.449 0.000 1.206 21 E HN 0.713 nan 8.360 nan 0.000 0.419 22 Q N 4.970 124.877 119.800 0.178 0.000 2.397 22 Q HA 0.198 4.538 4.340 0.000 0.000 0.260 22 Q C 0.137 176.187 176.000 0.084 0.000 1.002 22 Q CA -0.334 55.543 55.803 0.123 0.000 0.716 22 Q CB 1.277 30.078 28.738 0.105 0.000 1.258 22 Q HN 0.650 nan 8.270 nan 0.000 0.477 23 K N 2.677 123.117 120.400 0.068 0.000 2.057 23 K HA -0.047 4.273 4.320 0.000 0.000 0.207 23 K C -0.329 176.292 176.600 0.034 0.000 1.049 23 K CA 1.223 57.538 56.287 0.046 0.000 0.931 23 K CB 0.466 32.986 32.500 0.033 0.000 0.714 23 K HN 0.536 nan 8.250 nan 0.000 0.440 24 E N 0.241 120.460 120.200 0.032 0.000 2.234 24 E HA 0.050 4.400 4.350 0.000 0.000 0.266 24 E C 0.335 176.944 176.600 0.016 0.000 0.877 24 E CA -0.113 56.299 56.400 0.020 0.000 0.758 24 E CB 2.038 31.747 29.700 0.015 0.000 1.170 24 E HN 0.230 nan 8.360 nan 0.000 0.415 25 S N 2.156 117.860 115.700 0.007 0.000 2.419 25 S HA -0.128 4.342 4.470 0.000 0.000 0.233 25 S C 0.945 175.533 174.600 -0.020 0.000 1.016 25 S CA 0.886 59.084 58.200 -0.004 0.000 0.974 25 S CB -0.053 63.143 63.200 -0.008 0.000 0.786 25 S HN 0.350 nan 8.310 nan 0.000 0.492 26 N N 1.850 120.539 118.700 -0.018 0.000 2.251 26 N HA 0.338 5.078 4.740 0.000 0.000 0.217 26 N C 0.398 175.899 175.510 -0.014 0.000 1.124 26 N CA 0.373 53.404 53.050 -0.030 0.000 0.843 26 N CB 0.720 39.192 38.487 -0.026 0.000 1.024 26 N HN 0.573 nan 8.380 nan 0.000 0.501 27 G N 0.438 109.239 108.800 0.003 0.000 2.932 27 G HA2 0.560 4.520 3.960 0.000 0.000 0.283 27 G HA3 0.560 4.520 3.960 0.000 0.000 0.283 27 G C -2.749 172.173 174.900 0.036 0.000 1.336 27 G CA -1.153 43.958 45.100 0.018 0.000 1.056 27 G HN -0.100 nan 8.290 nan 0.000 0.522 28 P HA 0.344 nan 4.420 nan 0.000 0.272 28 P C -0.609 176.750 177.300 0.098 0.000 1.240 28 P CA -0.393 62.750 63.100 0.072 0.000 0.791 28 P CB 1.193 32.933 31.700 0.066 0.000 0.978 29 V N 2.026 122.021 119.914 0.135 0.000 2.417 29 V HA 0.252 4.372 4.120 0.000 0.000 0.291 29 V C 0.532 176.757 176.094 0.218 0.000 1.024 29 V CA -0.632 61.785 62.300 0.195 0.000 0.861 29 V CB 1.084 33.050 31.823 0.240 0.000 0.985 29 V HN 0.408 nan 8.190 nan 0.000 0.436 30 K N 3.285 123.832 120.400 0.246 0.000 2.249 30 K HA 0.607 4.927 4.320 0.000 0.000 0.280 30 K C -0.976 175.863 176.600 0.399 0.000 1.033 30 K CA -0.370 56.078 56.287 0.269 0.000 0.946 30 K CB 1.617 34.225 32.500 0.179 0.000 1.005 30 K HN 0.460 nan 8.250 nan 0.000 0.469 31 V N 4.009 124.111 119.914 0.313 0.000 2.444 31 V HA 0.506 4.627 4.120 0.000 0.000 0.294 31 V C -1.054 175.175 176.094 0.225 0.000 1.022 31 V CA -0.823 61.532 62.300 0.090 0.000 0.850 31 V CB 0.387 32.232 31.823 0.037 0.000 0.992 31 V HN 0.938 nan 8.190 nan 0.000 0.426 32 W N 3.489 124.674 121.300 -0.192 0.000 3.213 32 W HA 0.940 5.601 4.660 0.000 0.000 0.318 32 W C -0.104 176.341 176.519 -0.123 0.000 1.248 32 W CA -0.076 57.199 57.345 -0.116 0.000 1.187 32 W CB 1.316 30.732 29.460 -0.072 0.000 1.403 32 W HN 0.998 nan 8.180 nan 0.000 0.556 33 G N 0.463 109.248 108.800 -0.026 0.000 2.398 33 G HA2 0.448 4.409 3.960 0.000 0.000 0.251 33 G HA3 0.448 4.409 3.960 0.000 0.000 0.251 33 G C -1.440 173.425 174.900 -0.059 0.000 1.277 33 G CA -0.187 44.839 45.100 -0.124 0.000 0.927 33 G HN 1.266 nan 8.290 nan 0.000 0.477 34 S N -1.026 114.623 115.700 -0.084 0.000 2.535 34 S HA 0.703 5.173 4.470 0.000 0.000 0.272 34 S C -1.440 173.108 174.600 -0.086 0.000 1.149 34 S CA -0.614 57.542 58.200 -0.074 0.000 0.888 34 S CB 1.044 64.219 63.200 -0.041 0.000 1.110 34 S HN 0.822 nan 8.310 nan 0.000 0.463 35 I N 4.243 124.752 120.570 -0.103 0.000 2.465 35 I HA 0.504 4.674 4.170 0.000 0.000 0.291 35 I C -0.201 175.857 176.117 -0.097 0.000 1.014 35 I CA -0.763 60.475 61.300 -0.103 0.000 1.093 35 I CB 2.066 39.986 38.000 -0.133 0.000 1.267 35 I HN 0.670 nan 8.210 nan 0.000 0.431 36 K N 3.018 123.369 120.400 -0.082 0.000 2.316 36 K HA 0.879 5.200 4.320 0.000 0.000 0.234 36 K C 0.613 177.163 176.600 -0.082 0.000 1.054 36 K CA -0.404 55.839 56.287 -0.073 0.000 0.879 36 K CB 1.707 34.177 32.500 -0.050 0.000 1.252 36 K HN 0.687 nan 8.250 nan 0.000 0.471 37 G N -0.267 108.492 108.800 -0.069 0.000 2.157 37 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 37 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 37 G C -0.266 174.581 174.900 -0.088 0.000 0.979 37 G CA 0.292 45.353 45.100 -0.065 0.000 0.650 37 G HN 0.336 nan 8.290 nan 0.000 0.529 38 L N 1.465 122.611 121.223 -0.129 0.000 2.421 38 L HA 0.587 4.927 4.340 0.000 0.000 0.263 38 L C 1.578 178.420 176.870 -0.047 0.000 1.122 38 L CA -0.294 54.422 54.840 -0.208 0.000 0.804 38 L CB 1.025 42.835 42.059 -0.416 0.000 1.150 38 L HN 0.341 nan 8.230 nan 0.000 0.457 39 T N -1.787 112.806 114.554 0.065 0.000 2.900 39 T HA 0.085 4.436 4.350 0.000 0.000 0.307 39 T C 0.010 174.848 174.700 0.228 0.000 1.065 39 T CA -0.745 61.448 62.100 0.154 0.000 1.105 39 T CB 0.834 69.808 68.868 0.176 0.000 0.979 39 T HN 0.630 nan 8.240 nan 0.000 0.544 40 E N 0.864 121.133 120.200 0.115 0.000 2.414 40 E HA 0.410 4.760 4.350 0.000 0.000 0.263 40 E C 0.786 177.432 176.600 0.078 0.000 1.000 40 E CA 0.707 57.159 56.400 0.087 0.000 0.914 40 E CB -0.481 29.244 29.700 0.043 0.000 0.948 40 E HN 1.129 nan 8.360 nan 0.000 0.444 41 G N 2.540 111.378 108.800 0.063 0.000 2.352 41 G HA2 -0.149 3.811 3.960 0.000 0.000 0.324 41 G HA3 -0.149 3.811 3.960 0.000 0.000 0.324 41 G C -0.989 173.883 174.900 -0.047 0.000 1.249 41 G CA -0.566 44.527 45.100 -0.011 0.000 1.053 41 G HN 0.556 nan 8.290 nan 0.000 0.492 42 L N 1.307 122.439 121.223 -0.153 0.000 2.350 42 L HA 0.569 4.909 4.340 0.000 0.000 0.275 42 L C 0.077 176.710 176.870 -0.396 0.000 1.099 42 L CA -0.647 54.106 54.840 -0.145 0.000 0.808 42 L CB 1.066 43.078 42.059 -0.078 0.000 1.149 42 L HN 0.560 nan 8.230 nan 0.000 0.442 43 H N 1.680 120.755 119.070 0.009 0.000 2.782 43 H HA 0.210 4.766 4.556 0.000 0.000 0.347 43 H C -0.028 175.327 175.328 0.045 0.000 1.038 43 H CA -0.638 55.428 56.048 0.029 0.000 1.255 43 H CB 1.998 31.766 29.762 0.011 0.000 1.623 43 H HN 0.762 nan 8.280 nan 0.000 0.525 44 G N 1.686 110.565 108.800 0.133 0.000 2.484 44 G HA2 0.165 4.125 3.960 0.000 0.000 0.235 44 G HA3 0.165 4.125 3.960 0.000 0.000 0.235 44 G C -0.941 174.001 174.900 0.071 0.000 1.282 44 G CA 0.139 45.243 45.100 0.007 0.000 0.857 44 G HN 0.368 nan 8.290 nan 0.000 0.571 45 F N 2.220 122.020 119.950 -0.250 0.000 2.659 45 F HA 0.472 5.000 4.527 0.001 0.000 0.342 45 F C -0.332 175.479 175.800 0.018 0.000 1.168 45 F CA -1.082 56.871 58.000 -0.079 0.000 1.003 45 F CB 1.016 40.032 39.000 0.027 0.000 1.267 45 F HN 0.607 nan 8.300 nan 0.000 0.463 46 H N 3.185 122.248 119.070 -0.011 0.000 2.895 46 H HA 0.652 5.208 4.556 0.000 0.000 0.373 46 H C -1.209 174.065 175.328 -0.089 0.000 1.174 46 H CA -1.494 54.497 56.048 -0.095 0.000 1.144 46 H CB 2.499 32.227 29.762 -0.057 0.000 1.793 46 H HN 0.212 nan 8.280 nan 0.000 0.551 47 V N 3.215 123.148 119.914 0.031 0.000 2.364 47 V HA 0.094 4.214 4.120 0.000 0.000 0.272 47 V C 0.223 176.346 176.094 0.050 0.000 1.036 47 V CA -0.457 61.866 62.300 0.038 0.000 0.880 47 V CB 0.328 32.153 31.823 0.004 0.000 0.991 47 V HN 0.714 nan 8.190 nan 0.000 0.460 48 H N 2.767 121.846 119.070 0.016 0.000 2.482 48 H HA 0.215 4.771 4.556 0.000 0.000 0.344 48 H C 0.882 176.153 175.328 -0.095 0.000 1.151 48 H CA -0.311 55.755 56.048 0.030 0.000 1.300 48 H CB 2.261 32.071 29.762 0.079 0.000 1.494 48 H HN 0.761 nan 8.280 nan 0.000 0.542 49 E N 2.136 122.276 120.200 -0.101 0.000 2.051 49 E HA -0.111 4.240 4.350 0.000 0.000 0.192 49 E C -0.409 175.824 176.600 -0.613 0.000 0.991 49 E CA 1.035 57.171 56.400 -0.440 0.000 0.799 49 E CB 0.263 29.504 29.700 -0.765 0.000 0.748 49 E HN 0.252 nan 8.360 nan 0.000 0.449 50 F N -0.676 119.284 119.950 0.016 0.000 2.422 50 F HA 0.415 4.942 4.527 0.000 0.000 0.333 50 F C 1.018 176.797 175.800 -0.035 0.000 1.095 50 F CA -0.672 57.315 58.000 -0.022 0.000 1.038 50 F CB 1.780 40.782 39.000 0.003 0.000 1.156 50 F HN -0.121 nan 8.300 nan 0.000 0.483 51 G N 1.137 110.016 108.800 0.132 0.000 3.709 51 G HA2 0.082 4.042 3.960 0.000 0.000 0.272 51 G HA3 0.082 4.042 3.960 0.000 0.000 0.272 51 G C -0.755 174.181 174.900 0.059 0.000 1.259 51 G CA -0.137 44.992 45.100 0.048 0.000 1.512 51 G HN 0.491 nan 8.290 nan 0.000 0.625 52 D N 0.169 120.625 120.400 0.093 0.000 2.441 52 D HA 0.155 4.795 4.640 0.000 0.000 0.231 52 D C 0.314 176.631 176.300 0.028 0.000 1.073 52 D CA -0.534 53.492 54.000 0.045 0.000 0.850 52 D CB 0.347 41.161 40.800 0.025 0.000 1.062 52 D HN 0.224 nan 8.370 nan 0.000 0.524 53 N N 1.820 120.524 118.700 0.007 0.000 2.328 53 N HA -0.008 4.732 4.740 0.000 0.000 0.247 53 N C 1.233 176.738 175.510 -0.008 0.000 1.165 53 N CA -0.008 53.041 53.050 -0.002 0.000 0.873 53 N CB 0.759 39.242 38.487 -0.007 0.000 1.125 53 N HN 0.404 nan 8.380 nan 0.000 0.513 54 T N -2.365 112.183 114.554 -0.011 0.000 2.881 54 T HA -0.057 4.293 4.350 0.000 0.000 0.270 54 T C 1.265 175.957 174.700 -0.014 0.000 1.068 54 T CA 0.628 62.719 62.100 -0.015 0.000 1.131 54 T CB 0.032 68.887 68.868 -0.021 0.000 0.871 54 T HN 0.113 nan 8.240 nan 0.000 0.479 55 A N 0.578 123.391 122.820 -0.012 0.000 3.041 55 A HA 0.745 5.066 4.320 0.000 0.000 0.307 55 A C 1.262 178.839 177.584 -0.011 0.000 1.116 55 A CA -0.042 51.989 52.037 -0.010 0.000 1.001 55 A CB -0.865 18.130 19.000 -0.008 0.000 1.112 55 A HN 1.058 nan 8.150 nan 0.000 0.556 56 G N -0.453 108.338 108.800 -0.014 0.000 2.582 56 G HA2 -0.370 3.590 3.960 0.000 0.000 0.288 56 G HA3 -0.370 3.590 3.960 0.000 0.000 0.288 56 G C 1.086 175.970 174.900 -0.027 0.000 1.247 56 G CA 0.296 45.383 45.100 -0.021 0.000 0.972 56 G HN 0.906 nan 8.290 nan 0.000 0.557 57 c N 0.397 118.970 118.600 -0.045 0.000 2.500 57 c HA 0.217 4.787 4.570 0.000 0.000 0.273 57 c C 3.064 177.117 174.090 -0.062 0.000 1.428 57 c CA 1.557 57.842 56.329 -0.074 0.000 1.766 57 c CB -1.440 40.997 42.510 -0.122 0.000 1.817 57 c HN 0.806 nan 8.230 nan 0.000 0.543 58 T N 1.710 116.247 114.554 -0.028 0.000 2.821 58 T HA -0.128 4.222 4.350 0.000 0.000 0.267 58 T C 1.899 176.618 174.700 0.033 0.000 1.046 58 T CA 1.965 64.066 62.100 0.000 0.000 1.139 58 T CB -0.314 68.558 68.868 0.008 0.000 0.871 58 T HN 0.748 nan 8.240 nan 0.000 0.454 59 S N 1.471 117.188 115.700 0.028 0.000 2.603 59 S HA 0.253 4.724 4.470 0.000 0.000 0.229 59 S C 2.080 176.755 174.600 0.125 0.000 0.972 59 S CA 0.414 58.645 58.200 0.051 0.000 0.935 59 S CB -0.372 62.835 63.200 0.012 0.000 0.769 59 S HN 0.479 nan 8.310 nan 0.000 0.536 60 A N 1.450 124.341 122.820 0.118 0.000 2.172 60 A HA 0.478 4.798 4.320 0.000 0.000 0.216 60 A C 1.622 179.402 177.584 0.328 0.000 1.154 60 A CA 0.690 52.842 52.037 0.190 0.000 0.701 60 A CB -1.280 17.755 19.000 0.059 0.000 0.789 60 A HN 1.375 nan 8.150 nan 0.000 0.465 61 G N -0.802 108.190 108.800 0.319 0.000 2.598 61 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 61 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 61 G C -2.463 172.659 174.900 0.369 0.000 1.302 61 G CA -0.151 45.171 45.100 0.370 0.000 0.903 61 G HN 0.519 nan 8.290 nan 0.000 0.575 62 P HA 0.294 nan 4.420 nan 0.000 0.293 62 P C -0.115 177.148 177.300 -0.060 0.000 1.304 62 P CA -0.507 62.641 63.100 0.081 0.000 0.767 62 P CB 0.344 32.010 31.700 -0.056 0.000 1.247 63 H N -1.076 117.724 119.070 -0.451 0.000 2.972 63 H HA -0.000 4.556 4.556 0.000 0.000 0.343 63 H C 0.036 175.162 175.328 -0.338 0.000 1.054 63 H CA -0.552 55.167 56.048 -0.549 0.000 1.412 63 H CB -0.052 29.417 29.762 -0.488 0.000 1.385 63 H HN 0.285 nan 8.280 nan 0.000 0.600 64 F N 3.382 123.182 119.950 -0.250 0.000 2.541 64 F HA 0.014 4.541 4.527 0.000 0.000 0.378 64 F C 0.207 175.879 175.800 -0.214 0.000 1.068 64 F CA -0.566 57.293 58.000 -0.236 0.000 1.199 64 F CB 0.016 38.905 39.000 -0.185 0.000 1.091 64 F HN 0.489 nan 8.300 nan 0.000 0.555 65 N N 7.740 126.085 118.700 -0.593 0.000 2.673 65 N HA 0.306 5.046 4.740 0.000 0.000 0.265 65 N C -2.223 172.993 175.510 -0.491 0.000 1.709 65 N CA -1.346 51.384 53.050 -0.534 0.000 0.792 65 N CB 0.520 38.717 38.487 -0.483 0.000 1.286 65 N HN 0.277 nan 8.380 nan 0.000 0.506 66 P HA 0.004 nan 4.420 nan 0.000 0.229 66 P C 0.638 177.777 177.300 -0.268 0.000 1.160 66 P CA 0.641 63.494 63.100 -0.413 0.000 0.777 66 P CB 0.521 31.957 31.700 -0.440 0.000 0.814 67 L N -1.169 119.877 121.223 -0.295 0.000 2.667 67 L HA 0.204 4.544 4.340 0.000 0.000 0.232 67 L C 0.401 177.198 176.870 -0.122 0.000 1.138 67 L CA -0.139 54.585 54.840 -0.192 0.000 0.921 67 L CB -0.537 41.378 42.059 -0.240 0.000 1.180 67 L HN -0.198 nan 8.230 nan 0.000 0.487 68 S N 1.087 116.717 115.700 -0.116 0.000 3.628 68 S HA -0.125 4.345 4.470 0.000 0.000 0.373 68 S C 0.369 174.956 174.600 -0.022 0.000 0.968 68 S CA 0.528 58.691 58.200 -0.061 0.000 1.215 68 S CB -1.026 62.145 63.200 -0.050 0.000 0.912 68 S HN 0.387 nan 8.310 nan 0.000 0.495 69 R N 0.784 121.292 120.500 0.014 0.000 2.797 69 R HA 0.575 4.915 4.340 0.000 0.000 0.251 69 R C 0.447 176.794 176.300 0.078 0.000 1.107 69 R CA -0.821 55.290 56.100 0.019 0.000 1.084 69 R CB 0.393 30.674 30.300 -0.031 0.000 1.205 69 R HN 0.085 nan 8.270 nan 0.000 0.515 70 K N 0.764 121.140 120.400 -0.040 0.000 2.090 70 K HA 0.176 4.497 4.320 0.000 0.000 0.250 70 K C -0.005 176.313 176.600 -0.470 0.000 1.004 70 K CA -0.654 55.576 56.287 -0.096 0.000 0.919 70 K CB 0.446 32.915 32.500 -0.052 0.000 1.045 70 K HN 0.513 nan 8.250 nan 0.000 0.471 71 H N -0.725 117.963 119.070 -0.636 0.000 2.815 71 H HA 0.336 4.892 4.556 0.000 0.000 0.350 71 H C 0.244 175.395 175.328 -0.295 0.000 1.080 71 H CA 1.304 56.925 56.048 -0.712 0.000 1.433 71 H CB 0.450 30.063 29.762 -0.248 0.000 1.432 71 H HN 0.701 nan 8.280 nan 0.000 0.592 72 G N 1.752 110.006 108.800 -0.910 0.000 2.706 72 G HA2 0.482 4.442 3.960 0.000 0.000 0.307 72 G HA3 0.482 4.442 3.960 0.000 0.000 0.307 72 G C -0.430 174.167 174.900 -0.505 0.000 1.307 72 G CA -0.491 44.303 45.100 -0.511 0.000 0.790 72 G HN 0.885 nan 8.290 nan 0.000 0.503 73 G N -0.702 107.974 108.800 -0.207 0.000 2.504 73 G HA2 0.556 4.516 3.960 0.000 0.000 0.288 73 G HA3 0.556 4.516 3.960 0.000 0.000 0.288 73 G C -0.968 173.892 174.900 -0.067 0.000 1.182 73 G CA -0.882 44.163 45.100 -0.092 0.000 0.894 73 G HN 0.340 nan 8.290 nan 0.000 0.521 74 P HA -0.049 nan 4.420 nan 0.000 0.220 74 P C 0.992 178.298 177.300 0.010 0.000 1.148 74 P CA 1.011 64.121 63.100 0.016 0.000 0.803 74 P CB 0.364 32.105 31.700 0.068 0.000 0.782 75 K N -0.346 120.058 120.400 0.007 0.000 2.372 75 K HA 0.146 4.466 4.320 0.000 0.000 0.200 75 K C 0.130 176.724 176.600 -0.010 0.000 1.022 75 K CA -0.046 56.245 56.287 0.007 0.000 1.125 75 K CB -0.110 32.399 32.500 0.015 0.000 0.855 75 K HN 0.213 nan 8.250 nan 0.000 0.524 76 D N 1.438 121.820 120.400 -0.030 0.000 2.341 76 D HA -0.025 4.615 4.640 0.000 0.000 0.245 76 D C 1.209 177.482 176.300 -0.044 0.000 1.106 76 D CA -0.001 53.974 54.000 -0.043 0.000 0.905 76 D CB 1.465 42.222 40.800 -0.071 0.000 1.202 76 D HN -0.036 nan 8.370 nan 0.000 0.426 77 E N 1.137 121.314 120.200 -0.037 0.000 2.107 77 E HA -0.164 4.187 4.350 0.000 0.000 0.191 77 E C -0.023 176.544 176.600 -0.055 0.000 0.982 77 E CA 0.591 56.970 56.400 -0.035 0.000 0.809 77 E CB 0.297 29.983 29.700 -0.023 0.000 0.756 77 E HN 0.412 nan 8.360 nan 0.000 0.459 78 E N 1.032 121.191 120.200 -0.068 0.000 1.996 78 E HA 0.107 4.457 4.350 0.000 0.000 0.280 78 E C -0.749 175.762 176.600 -0.149 0.000 1.092 78 E CA -0.230 56.115 56.400 -0.092 0.000 0.862 78 E CB 0.067 29.720 29.700 -0.079 0.000 1.066 78 E HN 0.125 nan 8.360 nan 0.000 0.396 79 R N 2.104 122.505 120.500 -0.166 0.000 2.716 79 R HA 0.421 4.761 4.340 0.000 0.000 0.271 79 R C -0.887 175.303 176.300 -0.184 0.000 1.028 79 R CA -0.968 54.982 56.100 -0.250 0.000 0.883 79 R CB 0.637 30.824 30.300 -0.189 0.000 1.250 79 R HN 0.383 nan 8.270 nan 0.000 0.465 80 H N -0.172 118.826 119.070 -0.119 0.000 2.607 80 H HA 0.099 4.655 4.556 0.000 0.000 0.367 80 H C 1.124 176.350 175.328 -0.169 0.000 1.181 80 H CA -0.628 55.339 56.048 -0.135 0.000 1.402 80 H CB 1.548 31.282 29.762 -0.046 0.000 1.474 80 H HN 0.276 nan 8.280 nan 0.000 0.596 81 V N 2.130 121.964 119.914 -0.134 0.000 2.332 81 V HA -0.220 3.900 4.120 0.000 0.000 0.248 81 V C 2.252 178.350 176.094 0.007 0.000 1.055 81 V CA 2.356 64.565 62.300 -0.151 0.000 1.038 81 V CB -0.697 30.903 31.823 -0.371 0.000 0.651 81 V HN 1.065 nan 8.190 nan 0.000 0.450 82 G N -0.738 108.083 108.800 0.036 0.000 2.956 82 G HA2 -0.057 3.904 3.960 0.000 0.000 0.207 82 G HA3 -0.057 3.904 3.960 0.000 0.000 0.207 82 G C 0.115 175.005 174.900 -0.017 0.000 1.162 82 G CA -0.084 45.045 45.100 0.049 0.000 0.796 82 G HN 0.442 nan 8.290 nan 0.000 0.527 83 D N 0.888 121.291 120.400 0.004 0.000 2.517 83 D HA 0.204 4.844 4.640 0.000 0.000 0.220 83 D C 1.147 177.485 176.300 0.063 0.000 1.158 83 D CA -0.072 53.927 54.000 -0.001 0.000 0.992 83 D CB 0.934 41.660 40.800 -0.123 0.000 1.058 83 D HN 0.142 nan 8.370 nan 0.000 0.516 84 L N 0.904 122.207 121.223 0.133 0.000 2.685 84 L HA 0.242 4.582 4.340 0.000 0.000 0.233 84 L C 1.524 178.553 176.870 0.265 0.000 1.173 84 L CA -0.246 54.694 54.840 0.166 0.000 0.961 84 L CB -0.365 41.738 42.059 0.073 0.000 1.217 84 L HN 0.482 nan 8.230 nan 0.000 0.478 85 G N 0.718 109.663 108.800 0.241 0.000 2.498 85 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 85 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 85 G C -0.345 174.690 174.900 0.225 0.000 1.170 85 G CA -0.512 44.711 45.100 0.205 0.000 0.944 85 G HN 0.275 nan 8.290 nan 0.000 0.567 86 N N 0.123 118.925 118.700 0.171 0.000 2.238 86 N HA 0.605 5.345 4.740 0.000 0.000 0.302 86 N C 0.128 175.669 175.510 0.053 0.000 1.072 86 N CA 0.247 53.368 53.050 0.120 0.000 0.792 86 N CB 2.283 40.813 38.487 0.071 0.000 1.425 86 N HN 1.257 nan 8.380 nan 0.000 0.478 87 V N -0.965 118.930 119.914 -0.033 0.000 2.837 87 V HA 0.703 4.823 4.120 0.000 0.000 0.310 87 V C 0.173 176.258 176.094 -0.014 0.000 1.059 87 V CA -0.272 61.948 62.300 -0.134 0.000 1.004 87 V CB 1.517 33.116 31.823 -0.374 0.000 1.045 87 V HN 0.553 nan 8.190 nan 0.000 0.465 88 T N 2.996 117.539 114.554 -0.020 0.000 2.791 88 T HA 0.738 5.088 4.350 0.000 0.000 0.288 88 T C 0.002 174.717 174.700 0.026 0.000 0.999 88 T CA 0.132 62.246 62.100 0.024 0.000 0.952 88 T CB 1.115 69.987 68.868 0.006 0.000 0.938 88 T HN 1.306 nan 8.240 nan 0.000 0.444 89 A N 3.554 126.427 122.820 0.088 0.000 2.331 89 A HA 0.613 4.933 4.320 0.000 0.000 0.283 89 A C 0.423 178.029 177.584 0.037 0.000 1.142 89 A CA -0.818 51.249 52.037 0.050 0.000 0.812 89 A CB 0.232 19.275 19.000 0.072 0.000 1.074 89 A HN 0.865 nan 8.150 nan 0.000 0.497 90 D N 1.238 121.646 120.400 0.012 0.000 2.440 90 D HA 0.104 4.745 4.640 0.000 0.000 0.269 90 D C 1.095 177.403 176.300 0.013 0.000 1.249 90 D CA -0.077 53.929 54.000 0.010 0.000 1.055 90 D CB 0.314 41.115 40.800 0.001 0.000 1.104 90 D HN 0.531 nan 8.370 nan 0.000 0.561 91 K N -1.198 119.208 120.400 0.009 0.000 2.283 91 K HA -0.100 4.220 4.320 0.000 0.000 0.202 91 K C 0.127 176.731 176.600 0.006 0.000 1.048 91 K CA 1.070 57.362 56.287 0.010 0.000 0.948 91 K CB -0.182 32.322 32.500 0.007 0.000 0.742 91 K HN 0.225 nan 8.250 nan 0.000 0.458 92 D N 0.670 121.071 120.400 0.002 0.000 2.328 92 D HA 0.070 4.710 4.640 0.000 0.000 0.221 92 D C 0.766 177.061 176.300 -0.008 0.000 1.072 92 D CA 0.769 54.767 54.000 -0.003 0.000 0.850 92 D CB 0.723 41.520 40.800 -0.006 0.000 0.922 92 D HN 0.528 nan 8.370 nan 0.000 0.516 93 G N 0.626 109.423 108.800 -0.005 0.000 2.143 93 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 93 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 93 G C 0.284 175.161 174.900 -0.039 0.000 0.991 93 G CA 0.113 45.203 45.100 -0.016 0.000 0.689 93 G HN 0.288 nan 8.290 nan 0.000 0.522 94 V N 0.616 120.512 119.914 -0.030 0.000 2.394 94 V HA 0.749 4.869 4.120 0.000 0.000 0.282 94 V C 0.593 176.661 176.094 -0.044 0.000 1.031 94 V CA -0.145 62.130 62.300 -0.042 0.000 0.881 94 V CB 1.640 33.445 31.823 -0.030 0.000 0.982 94 V HN 1.115 nan 8.190 nan 0.000 0.451 95 A N 3.834 126.611 122.820 -0.071 0.000 2.412 95 A HA 0.522 4.842 4.320 0.000 0.000 0.334 95 A C -0.258 177.270 177.584 -0.092 0.000 1.419 95 A CA -0.614 51.373 52.037 -0.084 0.000 0.930 95 A CB -0.089 18.836 19.000 -0.125 0.000 1.149 95 A HN 0.752 nan 8.150 nan 0.000 0.515 96 D N 1.482 121.846 120.400 -0.060 0.000 2.351 96 D HA 0.365 5.006 4.640 0.000 0.000 0.251 96 D C -0.315 175.952 176.300 -0.056 0.000 1.137 96 D CA 0.447 54.420 54.000 -0.044 0.000 0.879 96 D CB 1.770 42.561 40.800 -0.015 0.000 1.181 96 D HN 0.186 nan 8.370 nan 0.000 0.448 97 V N 1.655 121.538 119.914 -0.050 0.000 2.487 97 V HA 0.447 4.567 4.120 0.000 0.000 0.298 97 V C 0.024 176.150 176.094 0.054 0.000 1.028 97 V CA -0.517 61.750 62.300 -0.055 0.000 0.860 97 V CB 1.848 33.580 31.823 -0.152 0.000 0.991 97 V HN 0.515 nan 8.190 nan 0.000 0.427 98 S N 6.039 121.776 115.700 0.061 0.000 2.423 98 S HA 0.652 5.122 4.470 0.000 0.000 0.213 98 S C -0.807 173.843 174.600 0.083 0.000 1.131 98 S CA -0.515 57.748 58.200 0.105 0.000 1.155 98 S CB 0.161 63.398 63.200 0.061 0.000 1.202 98 S HN 0.711 nan 8.310 nan 0.000 0.441 99 I N -0.072 120.570 120.570 0.119 0.000 3.239 99 I HA 0.768 4.938 4.170 0.000 0.000 0.314 99 I C -0.892 175.299 176.117 0.124 0.000 1.126 99 I CA -1.072 60.293 61.300 0.108 0.000 0.973 99 I CB 2.137 40.213 38.000 0.128 0.000 1.252 99 I HN 0.291 nan 8.210 nan 0.000 0.463 100 E N 0.853 121.117 120.200 0.107 0.000 2.266 100 E HA 0.463 4.813 4.350 0.000 0.000 0.268 100 E C -1.843 174.827 176.600 0.116 0.000 0.879 100 E CA -0.589 55.878 56.400 0.112 0.000 0.762 100 E CB 2.791 32.537 29.700 0.076 0.000 1.199 100 E HN 0.640 nan 8.360 nan 0.000 0.422 101 D N -0.012 120.469 120.400 0.134 0.000 2.879 101 D HA 0.262 4.902 4.640 0.000 0.000 0.236 101 D C -0.628 175.742 176.300 0.115 0.000 1.171 101 D CA -0.359 53.716 54.000 0.125 0.000 0.868 101 D CB 1.707 42.598 40.800 0.152 0.000 1.598 101 D HN 0.160 nan 8.370 nan 0.000 0.497 102 S N 1.449 117.207 115.700 0.096 0.000 2.593 102 S HA 0.145 4.615 4.470 0.000 0.000 0.236 102 S C 0.874 175.541 174.600 0.113 0.000 0.991 102 S CA -0.281 57.973 58.200 0.089 0.000 0.963 102 S CB 0.625 63.864 63.200 0.065 0.000 0.865 102 S HN 0.400 nan 8.310 nan 0.000 0.488 103 V N 1.376 121.368 119.914 0.131 0.000 3.013 103 V HA 0.295 4.415 4.120 0.000 0.000 0.238 103 V C 0.904 177.149 176.094 0.251 0.000 1.161 103 V CA -0.019 62.390 62.300 0.181 0.000 1.170 103 V CB -0.165 31.703 31.823 0.075 0.000 0.917 103 V HN 0.568 nan 8.190 nan 0.000 0.478 104 I N -0.498 120.177 120.570 0.176 0.000 2.993 104 I HA 0.440 4.610 4.170 0.000 0.000 0.286 104 I C 0.133 176.352 176.117 0.169 0.000 1.215 104 I CA 0.714 62.123 61.300 0.183 0.000 1.393 104 I CB 0.677 38.764 38.000 0.144 0.000 1.371 104 I HN 0.167 nan 8.210 nan 0.000 0.602 105 S N 3.372 119.156 115.700 0.141 0.000 2.618 105 S HA 0.568 5.039 4.470 0.000 0.000 0.277 105 S C -0.012 174.599 174.600 0.020 0.000 1.138 105 S CA -0.938 57.305 58.200 0.072 0.000 0.844 105 S CB 1.678 64.896 63.200 0.030 0.000 1.127 105 S HN 0.710 nan 8.310 nan 0.000 0.474 106 L N 2.277 123.502 121.223 0.003 0.000 2.700 106 L HA 0.364 4.705 4.340 0.000 0.000 0.234 106 L C 0.298 177.155 176.870 -0.021 0.000 1.156 106 L CA -0.083 54.737 54.840 -0.033 0.000 0.946 106 L CB -0.127 41.925 42.059 -0.013 0.000 1.216 106 L HN 0.680 nan 8.230 nan 0.000 0.493 107 S N -1.899 113.798 115.700 -0.005 0.000 2.643 107 S HA 0.814 5.284 4.470 0.000 0.000 0.270 107 S C -0.077 174.527 174.600 0.007 0.000 1.166 107 S CA -0.199 57.999 58.200 -0.003 0.000 0.815 107 S CB 1.999 65.195 63.200 -0.006 0.000 1.139 107 S HN 0.310 nan 8.310 nan 0.000 0.472 108 G N 1.253 110.061 108.800 0.013 0.000 2.693 108 G HA2 -0.166 3.794 3.960 0.000 0.000 0.226 108 G HA3 -0.166 3.794 3.960 0.000 0.000 0.226 108 G C -0.090 174.859 174.900 0.082 0.000 1.354 108 G CA 0.569 45.682 45.100 0.022 0.000 0.873 108 G HN 0.843 nan 8.290 nan 0.000 0.562 109 D N 0.211 120.679 120.400 0.113 0.000 2.221 109 D HA 0.039 4.680 4.640 0.000 0.000 0.204 109 D C 1.405 177.899 176.300 0.324 0.000 0.982 109 D CA 1.691 55.810 54.000 0.199 0.000 0.857 109 D CB -0.112 40.832 40.800 0.240 0.000 0.934 109 D HN 0.595 nan 8.370 nan 0.000 0.475 113 I N 4.289 124.703 120.570 -0.261 0.000 2.683 113 I HA 0.315 4.485 4.170 0.000 0.000 0.286 113 I C 1.625 177.629 176.117 -0.189 0.000 1.175 113 I CA 1.928 63.100 61.300 -0.212 0.000 1.429 113 I CB 0.591 38.505 38.000 -0.143 0.000 1.371 113 I HN 0.547 nan 8.210 nan 0.000 0.569 114 G N 4.788 113.494 108.800 -0.157 0.000 2.159 114 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 114 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 114 G C 0.360 175.177 174.900 -0.139 0.000 0.977 114 G CA -0.218 44.811 45.100 -0.118 0.000 0.652 114 G HN 0.612 nan 8.290 nan 0.000 0.531 115 R N -0.707 119.668 120.500 -0.208 0.000 2.944 115 R HA 0.706 5.047 4.340 0.000 0.000 0.233 115 R C -0.550 175.673 176.300 -0.128 0.000 1.346 115 R CA -0.430 55.538 56.100 -0.220 0.000 1.082 115 R CB 0.798 30.839 30.300 -0.433 0.000 1.434 115 R HN 0.104 nan 8.270 nan 0.000 0.510 116 T N 1.726 116.238 114.554 -0.070 0.000 2.771 116 T HA 0.287 4.638 4.350 0.000 0.000 0.281 116 T C -0.812 173.895 174.700 0.012 0.000 0.982 116 T CA -0.566 61.526 62.100 -0.014 0.000 0.978 116 T CB 0.955 69.834 68.868 0.019 0.000 0.930 116 T HN 0.134 nan 8.240 nan 0.000 0.447 117 L N 5.419 126.646 121.223 0.007 0.000 2.305 117 L HA 0.643 4.984 4.340 0.000 0.000 0.281 117 L C -0.874 176.013 176.870 0.028 0.000 1.085 117 L CA -0.046 54.805 54.840 0.019 0.000 0.813 117 L CB 0.794 42.893 42.059 0.067 0.000 1.157 117 L HN 0.419 nan 8.230 nan 0.000 0.436 118 V N 5.573 125.513 119.914 0.042 0.000 2.588 118 V HA 0.510 4.630 4.120 0.000 0.000 0.304 118 V C -0.629 175.494 176.094 0.050 0.000 1.042 118 V CA -0.800 61.488 62.300 -0.021 0.000 0.877 118 V CB 1.922 33.661 31.823 -0.141 0.000 0.996 118 V HN 0.550 nan 8.190 nan 0.000 0.425 119 V N 4.465 124.386 119.914 0.013 0.000 2.513 119 V HA 0.609 4.730 4.120 0.000 0.000 0.299 119 V C -0.570 175.479 176.094 -0.075 0.000 1.035 119 V CA -0.199 62.148 62.300 0.079 0.000 0.889 119 V CB 1.573 33.447 31.823 0.085 0.000 0.988 119 V HN 0.915 nan 8.190 nan 0.000 0.440 120 H N 3.338 122.450 119.070 0.069 0.000 2.595 120 H HA 0.321 4.877 4.556 0.000 0.000 0.346 120 H C 0.620 176.069 175.328 0.202 0.000 1.181 120 H CA -0.011 56.089 56.048 0.085 0.000 1.242 120 H CB 2.158 31.945 29.762 0.042 0.000 1.652 120 H HN 0.863 nan 8.280 nan 0.000 0.548 121 E N 1.223 121.604 120.200 0.302 0.000 2.118 121 E HA -0.142 4.208 4.350 0.000 0.000 0.195 121 E C -0.036 176.699 176.600 0.226 0.000 0.992 121 E CA 1.358 57.914 56.400 0.261 0.000 0.804 121 E CB 0.331 30.129 29.700 0.164 0.000 0.741 121 E HN 0.569 nan 8.360 nan 0.000 0.458 122 K N -1.780 118.692 120.400 0.120 0.000 2.175 122 K HA 0.632 4.952 4.320 0.000 0.000 0.257 122 K C -1.126 175.438 176.600 -0.060 0.000 1.026 122 K CA -0.531 55.718 56.287 -0.064 0.000 0.866 122 K CB 0.829 33.315 32.500 -0.024 0.000 1.474 122 K HN -0.051 nan 8.250 nan 0.000 0.442 123 A N 1.089 123.863 122.820 -0.076 0.000 2.425 123 A HA 0.123 4.443 4.320 0.000 0.000 0.249 123 A C -0.380 177.203 177.584 -0.002 0.000 1.084 123 A CA -0.029 51.988 52.037 -0.032 0.000 0.781 123 A CB 0.016 19.006 19.000 -0.017 0.000 1.019 123 A HN 0.658 nan 8.150 nan 0.000 0.490 124 D N 0.822 121.240 120.400 0.031 0.000 2.351 124 D HA 0.093 4.733 4.640 0.000 0.000 0.251 124 D C 1.098 177.466 176.300 0.114 0.000 1.137 124 D CA -0.028 54.009 54.000 0.062 0.000 0.879 124 D CB 0.597 41.527 40.800 0.216 0.000 1.181 124 D HN 0.663 nan 8.370 nan 0.000 0.448 125 H N 4.068 123.214 119.070 0.126 0.000 2.555 125 H HA 0.096 4.653 4.556 0.000 0.000 0.269 125 H C 1.245 176.640 175.328 0.112 0.000 0.988 125 H CA 0.258 56.363 56.048 0.094 0.000 1.178 125 H CB -0.557 29.245 29.762 0.067 0.000 1.373 125 H HN 0.485 nan 8.280 nan 0.000 0.588 126 L N -0.780 120.702 121.223 0.432 0.000 4.351 126 L HA -0.230 4.111 4.340 0.000 0.000 0.410 126 L C 1.369 178.377 176.870 0.230 0.000 1.150 126 L CA 0.512 55.497 54.840 0.241 0.000 0.961 126 L CB -1.947 40.185 42.059 0.121 0.000 2.130 126 L HN 0.771 nan 8.230 nan 0.000 0.787 127 G N -1.136 107.995 108.800 0.552 0.000 2.195 127 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 127 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 127 G C 0.404 175.302 174.900 -0.004 0.000 0.984 127 G CA 0.666 45.925 45.100 0.264 0.000 0.633 127 G HN 0.451 nan 8.290 nan 0.000 0.525 137 T N -2.794 111.507 114.554 -0.423 0.000 3.015 137 T HA 0.308 4.659 4.350 0.000 0.000 0.250 137 T C 1.438 175.704 174.700 -0.722 0.000 1.057 137 T CA 1.133 62.870 62.100 -0.606 0.000 1.066 137 T CB 0.947 69.643 68.868 -0.287 0.000 0.959 137 T HN 0.529 nan 8.240 nan 0.000 0.488 138 G N 1.936 110.244 108.800 -0.820 0.000 2.195 138 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 138 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 138 G C 0.404 174.843 174.900 -0.768 0.000 0.984 138 G CA 0.330 44.791 45.100 -1.065 0.000 0.633 138 G HN 0.889 nan 8.290 nan 0.000 0.525 139 N N -1.287 117.195 118.700 -0.364 0.000 2.740 139 N HA -0.135 4.605 4.740 0.000 0.000 0.248 139 N C 1.095 176.547 175.510 -0.096 0.000 1.062 139 N CA 1.976 54.945 53.050 -0.134 0.000 0.704 139 N CB -1.268 37.224 38.487 0.009 0.000 0.968 139 N HN 1.748 nan 8.380 nan 0.000 0.547 140 A N -0.287 122.447 122.820 -0.144 0.000 2.337 140 A HA 0.572 4.893 4.320 0.000 0.000 0.227 140 A C 1.597 179.196 177.584 0.025 0.000 1.259 140 A CA 1.132 53.093 52.037 -0.125 0.000 0.870 140 A CB -0.415 18.381 19.000 -0.339 0.000 0.927 140 A HN 1.495 nan 8.150 nan 0.000 0.497 141 G N -0.039 108.802 108.800 0.067 0.000 2.645 141 G HA2 -0.084 3.877 3.960 0.000 0.000 0.239 141 G HA3 -0.084 3.877 3.960 0.000 0.000 0.239 141 G C 0.340 175.403 174.900 0.272 0.000 1.331 141 G CA 0.026 45.210 45.100 0.140 0.000 0.890 141 G HN 1.719 nan 8.290 nan 0.000 0.572 142 S N -0.405 115.410 115.700 0.192 0.000 2.589 142 S HA 0.523 4.993 4.470 0.000 0.000 0.265 142 S C 0.533 175.193 174.600 0.099 0.000 1.342 142 S CA 0.232 58.519 58.200 0.145 0.000 1.005 142 S CB 0.917 64.159 63.200 0.071 0.000 0.909 142 S HN 0.804 nan 8.310 nan 0.000 0.555 143 R N 1.491 121.955 120.500 -0.059 0.000 2.220 143 R HA 0.278 4.619 4.340 0.000 0.000 0.340 143 R C 0.484 176.691 176.300 -0.155 0.000 1.076 143 R CA -0.220 55.712 56.100 -0.280 0.000 0.920 143 R CB 0.052 30.184 30.300 -0.280 0.000 1.062 143 R HN 0.646 nan 8.270 nan 0.000 0.469 144 L N 1.423 122.564 121.223 -0.137 0.000 2.209 144 L HA 0.175 4.515 4.340 0.000 0.000 0.207 144 L C 0.864 177.687 176.870 -0.079 0.000 1.094 144 L CA 0.557 55.352 54.840 -0.076 0.000 0.790 144 L CB 0.045 42.070 42.059 -0.058 0.000 0.932 144 L HN 0.591 nan 8.230 nan 0.000 0.447 145 A N -0.976 121.786 122.820 -0.096 0.000 2.604 145 A HA 0.631 4.951 4.320 0.000 0.000 0.295 145 A C -1.144 176.400 177.584 -0.068 0.000 1.067 145 A CA -0.537 51.458 52.037 -0.069 0.000 0.683 145 A CB 1.291 20.260 19.000 -0.052 0.000 1.281 145 A HN 0.235 nan 8.150 nan 0.000 0.407 146 c N -0.926 117.645 118.600 -0.048 0.000 3.306 146 c HA 1.054 5.625 4.570 0.000 0.000 0.335 146 c C 0.063 174.143 174.090 -0.018 0.000 1.382 146 c CA -0.025 56.282 56.329 -0.038 0.000 1.254 146 c CB 1.202 43.668 42.510 -0.074 0.000 1.555 146 c HN 2.549 nan 8.230 nan 0.000 0.463 147 G N -0.218 108.579 108.800 -0.005 0.000 2.601 147 G HA2 0.621 4.581 3.960 0.000 0.000 0.291 147 G HA3 0.621 4.581 3.960 0.000 0.000 0.291 147 G C -1.696 173.202 174.900 -0.004 0.000 1.456 147 G CA -0.448 44.650 45.100 -0.002 0.000 0.804 147 G HN 1.343 nan 8.290 nan 0.000 0.499 148 V N 1.034 120.941 119.914 -0.010 0.000 2.583 148 V HA 0.305 4.425 4.120 0.000 0.000 0.287 148 V C 0.545 176.621 176.094 -0.031 0.000 1.051 148 V CA -0.302 61.983 62.300 -0.025 0.000 1.010 148 V CB 1.230 33.039 31.823 -0.024 0.000 0.988 148 V HN 0.526 nan 8.190 nan 0.000 0.478 149 I N 4.285 124.813 120.570 -0.070 0.000 2.396 149 I HA 0.436 4.606 4.170 0.000 0.000 0.289 149 I C 0.963 177.022 176.117 -0.096 0.000 1.056 149 I CA 0.570 61.811 61.300 -0.099 0.000 1.365 149 I CB 0.686 38.533 38.000 -0.255 0.000 1.407 149 I HN 0.741 nan 8.210 nan 0.000 0.509 150 G N 6.471 115.240 108.800 -0.051 0.000 2.454 150 G HA2 0.676 4.637 3.960 0.000 0.000 0.329 150 G HA3 0.676 4.637 3.960 0.000 0.000 0.329 150 G C -0.453 174.428 174.900 -0.031 0.000 1.177 150 G CA -0.813 44.263 45.100 -0.040 0.000 0.951 150 G HN 0.473 nan 8.290 nan 0.000 0.485 151 I N 1.031 121.585 120.570 -0.027 0.000 2.648 151 I HA 0.350 4.520 4.170 0.000 0.000 0.284 151 I C 0.878 176.999 176.117 0.007 0.000 1.153 151 I CA 0.221 61.514 61.300 -0.011 0.000 1.426 151 I CB 1.108 39.102 38.000 -0.011 0.000 1.381 151 I HN 0.510 nan 8.210 nan 0.000 0.571 152 A N 6.002 128.836 122.820 0.023 0.000 2.384 152 A HA 0.504 4.825 4.320 0.000 0.000 0.312 152 A C -0.453 177.154 177.584 0.038 0.000 1.113 152 A CA -0.610 51.445 52.037 0.030 0.000 0.779 152 A CB 1.489 20.511 19.000 0.037 0.000 1.307 152 A HN 0.716 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.822 119.800 0.037 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481