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 3ecu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH 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 0.000 177.626 177.584 0.070 0.000 1.274 1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 T N 1.240 115.834 114.554 0.065 0.000 2.900 2 T HA 0.464 4.810 4.350 -0.006 0.000 0.307 2 T C 0.062 174.817 174.700 0.092 0.000 1.065 2 T CA 0.596 62.734 62.100 0.063 0.000 1.105 2 T CB 0.194 69.088 68.868 0.043 0.000 0.979 2 T HN 0.618 nan 8.240 nan 0.000 0.544 3 K N 1.054 121.505 120.400 0.085 0.000 2.477 3 K HA 0.748 5.065 4.320 -0.006 0.000 0.255 3 K C -1.313 175.337 176.600 0.082 0.000 0.952 3 K CA -0.937 55.419 56.287 0.115 0.000 0.826 3 K CB 2.190 34.761 32.500 0.119 0.000 1.331 3 K HN 0.741 nan 8.250 nan 0.000 0.437 4 A N 0.917 123.810 122.820 0.121 0.000 2.602 4 A HA 0.826 5.142 4.320 -0.006 0.000 0.290 4 A C -1.812 175.900 177.584 0.213 0.000 1.114 4 A CA -0.655 51.439 52.037 0.094 0.000 0.683 4 A CB 2.022 20.981 19.000 -0.067 0.000 1.281 4 A HN 0.381 nan 8.150 nan 0.000 0.416 5 V N -0.869 119.150 119.914 0.175 0.000 3.077 5 V HA 0.604 4.720 4.120 -0.006 0.000 0.299 5 V C -1.495 174.688 176.094 0.148 0.000 1.276 5 V CA -0.332 62.050 62.300 0.136 0.000 0.993 5 V CB 1.693 33.524 31.823 0.015 0.000 1.076 5 V HN 1.648 nan 8.190 nan 0.000 0.434 6 C N 5.340 124.734 119.300 0.158 0.000 2.547 6 C HA 0.827 5.283 4.460 -0.006 0.000 0.313 6 C C -0.675 174.338 174.990 0.038 0.000 1.191 6 C CA -0.308 58.772 59.018 0.103 0.000 1.474 6 C CB 1.241 29.083 27.740 0.170 0.000 2.081 6 C HN 0.786 nan 8.230 nan 0.000 0.476 7 V N 6.905 126.828 119.914 0.014 0.000 2.370 7 V HA 0.439 4.555 4.120 -0.006 0.000 0.283 7 V C -0.428 175.664 176.094 -0.003 0.000 1.023 7 V CA -0.477 61.822 62.300 -0.002 0.000 0.857 7 V CB 1.232 33.050 31.823 -0.008 0.000 0.985 7 V HN 0.630 nan 8.190 nan 0.000 0.443 8 L N 6.158 127.379 121.223 -0.003 0.000 2.307 8 L HA 0.673 5.009 4.340 -0.006 0.000 0.282 8 L C 0.070 176.927 176.870 -0.021 0.000 1.051 8 L CA -0.003 54.831 54.840 -0.010 0.000 0.804 8 L CB 1.215 43.277 42.059 0.005 0.000 1.197 8 L HN 0.652 nan 8.230 nan 0.000 0.431 9 K N 1.194 121.575 120.400 -0.031 0.000 2.579 9 K HA 0.809 5.126 4.320 -0.006 0.000 0.284 9 K C -0.705 175.870 176.600 -0.041 0.000 0.990 9 K CA -0.919 55.349 56.287 -0.032 0.000 0.880 9 K CB 2.822 35.307 32.500 -0.026 0.000 1.488 9 K HN 0.742 nan 8.250 nan 0.000 0.425 10 G N -0.240 108.537 108.800 -0.038 0.000 2.619 10 G HA2 0.158 4.115 3.960 -0.006 0.000 0.305 10 G HA3 0.158 4.115 3.960 -0.006 0.000 0.305 10 G C -0.746 174.135 174.900 -0.032 0.000 1.330 10 G CA -0.549 44.526 45.100 -0.042 0.000 0.789 10 G HN 0.494 nan 8.290 nan 0.000 0.487 11 D N -0.236 120.147 120.400 -0.029 0.000 2.403 11 D HA 0.109 4.745 4.640 -0.006 0.000 0.227 11 D C 1.322 177.611 176.300 -0.019 0.000 0.995 11 D CA 1.379 55.366 54.000 -0.021 0.000 0.928 11 D CB 0.282 41.072 40.800 -0.018 0.000 0.887 11 D HN 0.523 nan 8.370 nan 0.000 0.529 12 G N 0.442 109.228 108.800 -0.023 0.000 3.251 12 G HA2 0.377 4.333 3.960 -0.006 0.000 0.248 12 G HA3 0.377 4.333 3.960 -0.006 0.000 0.248 12 G C -1.944 172.942 174.900 -0.023 0.000 1.320 12 G CA -0.677 44.411 45.100 -0.021 0.000 0.982 12 G HN -0.146 nan 8.290 nan 0.000 0.575 13 P HA 0.153 nan 4.420 nan 0.000 0.249 13 P C 0.119 177.399 177.300 -0.033 0.000 1.229 13 P CA -0.021 63.064 63.100 -0.024 0.000 0.788 13 P CB 0.308 31.997 31.700 -0.020 0.000 1.072 14 V N 1.689 121.577 119.914 -0.043 0.000 2.415 14 V HA 0.072 4.188 4.120 -0.006 0.000 0.267 14 V C 0.291 176.359 176.094 -0.043 0.000 1.042 14 V CA 0.406 62.673 62.300 -0.056 0.000 1.000 14 V CB -0.180 31.596 31.823 -0.078 0.000 1.015 14 V HN 0.175 nan 8.190 nan 0.000 0.478 15 Q N 3.082 122.860 119.800 -0.037 0.000 2.372 15 Q HA 0.821 5.157 4.340 -0.006 0.000 0.273 15 Q C -0.075 175.910 176.000 -0.024 0.000 1.078 15 Q CA -0.571 55.215 55.803 -0.028 0.000 0.806 15 Q CB 2.713 31.437 28.738 -0.023 0.000 1.332 15 Q HN 0.855 nan 8.270 nan 0.000 0.435 16 G N 1.025 109.815 108.800 -0.017 0.000 2.718 16 G HA2 0.683 4.640 3.960 -0.006 0.000 0.295 16 G HA3 0.683 4.640 3.960 -0.006 0.000 0.295 16 G C -1.477 173.413 174.900 -0.017 0.000 1.421 16 G CA -0.605 44.486 45.100 -0.014 0.000 0.902 16 G HN 0.488 nan 8.290 nan 0.000 0.501 17 I N 2.012 122.561 120.570 -0.035 0.000 2.382 17 I HA 0.386 4.553 4.170 -0.006 0.000 0.286 17 I C -0.681 175.365 176.117 -0.118 0.000 1.002 17 I CA -0.789 60.474 61.300 -0.061 0.000 1.135 17 I CB 1.771 39.733 38.000 -0.065 0.000 1.288 17 I HN 0.101 nan 8.210 nan 0.000 0.448 18 I N 5.365 125.857 120.570 -0.130 0.000 2.404 18 I HA 0.379 4.546 4.170 -0.006 0.000 0.293 18 I C -0.397 175.426 176.117 -0.491 0.000 0.992 18 I CA -0.594 60.536 61.300 -0.283 0.000 1.149 18 I CB 1.613 39.530 38.000 -0.138 0.000 1.315 18 I HN 0.592 nan 8.210 nan 0.000 0.446 19 N N 5.114 123.275 118.700 -0.898 0.000 2.319 19 N HA 0.682 5.418 4.740 -0.006 0.000 0.305 19 N C -1.378 173.424 175.510 -1.179 0.000 1.103 19 N CA -0.374 52.070 53.050 -1.009 0.000 0.815 19 N CB 1.966 39.426 38.487 -1.711 0.000 1.288 19 N HN 0.215 nan 8.380 nan 0.000 0.493 20 F N 0.184 119.902 119.950 -0.386 0.000 2.532 20 F HA 0.523 5.046 4.527 -0.008 0.000 0.321 20 F C 0.087 175.928 175.800 0.068 0.000 1.089 20 F CA -0.784 57.159 58.000 -0.095 0.000 0.926 20 F CB 1.936 40.920 39.000 -0.026 0.000 1.168 20 F HN 0.323 nan 8.300 nan 0.000 0.459 21 E N 1.837 122.293 120.200 0.426 0.000 2.304 21 E HA 0.319 4.665 4.350 -0.006 0.000 0.277 21 E C -1.850 174.911 176.600 0.268 0.000 0.898 21 E CA -0.655 55.967 56.400 0.370 0.000 0.764 21 E CB 1.947 31.937 29.700 0.484 0.000 1.216 21 E HN 0.737 nan 8.360 nan 0.000 0.419 22 Q N 4.309 124.222 119.800 0.188 0.000 2.533 22 Q HA 0.237 4.574 4.340 -0.006 0.000 0.251 22 Q C -0.281 175.781 176.000 0.104 0.000 0.966 22 Q CA -0.313 55.573 55.803 0.138 0.000 0.714 22 Q CB 0.967 29.778 28.738 0.122 0.000 1.284 22 Q HN 0.572 nan 8.270 nan 0.000 0.478 23 K N 1.221 121.673 120.400 0.087 0.000 2.217 23 K HA -0.028 4.288 4.320 -0.006 0.000 0.202 23 K C -0.371 176.260 176.600 0.051 0.000 1.051 23 K CA 0.898 57.224 56.287 0.065 0.000 0.952 23 K CB 0.256 32.786 32.500 0.050 0.000 0.736 23 K HN 0.374 nan 8.250 nan 0.000 0.453 24 E N 0.205 120.436 120.200 0.051 0.000 2.238 24 E HA 0.085 4.431 4.350 -0.006 0.000 0.267 24 E C 0.297 176.923 176.600 0.044 0.000 0.887 24 E CA -0.385 56.040 56.400 0.041 0.000 0.769 24 E CB 1.900 31.621 29.700 0.035 0.000 1.187 24 E HN 0.000 nan 8.360 nan 0.000 0.416 25 S N 2.700 118.422 115.700 0.036 0.000 2.423 25 S HA -0.258 4.208 4.470 -0.006 0.000 0.238 25 S C 1.131 175.753 174.600 0.036 0.000 1.028 25 S CA 1.926 60.146 58.200 0.034 0.000 1.000 25 S CB -0.338 62.876 63.200 0.023 0.000 0.797 25 S HN 0.679 nan 8.310 nan 0.000 0.487 26 N N 1.083 119.804 118.700 0.035 0.000 2.197 26 N HA 0.200 4.936 4.740 -0.006 0.000 0.201 26 N C 0.865 176.401 175.510 0.044 0.000 1.148 26 N CA 0.398 53.469 53.050 0.035 0.000 0.883 26 N CB -0.793 37.709 38.487 0.025 0.000 1.012 26 N HN 0.418 nan 8.380 nan 0.000 0.507 27 G N 1.634 110.463 108.800 0.049 0.000 2.750 27 G HA2 0.292 4.248 3.960 -0.006 0.000 0.250 27 G HA3 0.292 4.248 3.960 -0.006 0.000 0.250 27 G C -2.612 172.329 174.900 0.070 0.000 1.230 27 G CA -0.520 44.613 45.100 0.054 0.000 0.883 27 G HN 0.154 nan 8.290 nan 0.000 0.573 28 P HA 0.277 nan 4.420 nan 0.000 0.274 28 P C -0.435 176.935 177.300 0.117 0.000 1.231 28 P CA -0.511 62.642 63.100 0.088 0.000 0.790 28 P CB 1.204 32.948 31.700 0.074 0.000 0.951 29 V N 2.771 122.773 119.914 0.146 0.000 2.385 29 V HA 0.243 4.359 4.120 -0.006 0.000 0.269 29 V C 0.511 176.738 176.094 0.222 0.000 1.043 29 V CA -0.349 62.072 62.300 0.202 0.000 0.906 29 V CB 0.483 32.447 31.823 0.236 0.000 0.995 29 V HN 0.422 nan 8.190 nan 0.000 0.467 30 K N 4.590 125.140 120.400 0.251 0.000 2.227 30 K HA 0.563 4.879 4.320 -0.006 0.000 0.280 30 K C -0.870 175.956 176.600 0.378 0.000 1.041 30 K CA -0.338 56.114 56.287 0.274 0.000 0.905 30 K CB 1.533 34.164 32.500 0.218 0.000 1.068 30 K HN 0.551 nan 8.250 nan 0.000 0.470 31 V N 6.395 126.475 119.914 0.277 0.000 2.409 31 V HA 0.820 4.936 4.120 -0.006 0.000 0.290 31 V C -1.960 174.201 176.094 0.111 0.000 1.017 31 V CA -0.374 61.938 62.300 0.018 0.000 0.841 31 V CB 0.168 31.907 31.823 -0.140 0.000 1.003 31 V HN 0.867 nan 8.190 nan 0.000 0.426 32 W N 4.976 126.167 121.300 -0.181 0.000 2.950 32 W HA 1.031 5.686 4.660 -0.008 0.000 0.340 32 W C -0.186 176.258 176.519 -0.125 0.000 1.139 32 W CA -0.247 57.025 57.345 -0.122 0.000 1.188 32 W CB 1.422 30.836 29.460 -0.076 0.000 1.426 32 W HN 1.106 nan 8.180 nan 0.000 0.531 33 G N 0.354 109.116 108.800 -0.064 0.000 2.404 33 G HA2 0.415 4.371 3.960 -0.006 0.000 0.253 33 G HA3 0.415 4.371 3.960 -0.006 0.000 0.253 33 G C -1.645 173.230 174.900 -0.041 0.000 1.253 33 G CA -0.261 44.770 45.100 -0.114 0.000 0.917 33 G HN 0.921 nan 8.290 nan 0.000 0.480 34 S N -1.096 114.573 115.700 -0.052 0.000 2.569 34 S HA 0.829 5.295 4.470 -0.006 0.000 0.280 34 S C -1.212 173.362 174.600 -0.043 0.000 1.111 34 S CA -0.705 57.471 58.200 -0.042 0.000 0.887 34 S CB 1.155 64.342 63.200 -0.020 0.000 1.095 34 S HN 0.785 nan 8.310 nan 0.000 0.476 35 I N 3.357 123.897 120.570 -0.048 0.000 2.569 35 I HA 0.471 4.637 4.170 -0.006 0.000 0.290 35 I C -0.477 175.611 176.117 -0.049 0.000 1.088 35 I CA -0.878 60.395 61.300 -0.045 0.000 1.047 35 I CB 2.210 40.181 38.000 -0.049 0.000 1.237 35 I HN 0.649 nan 8.210 nan 0.000 0.421 36 K N 2.818 123.192 120.400 -0.044 0.000 2.313 36 K HA 0.816 5.132 4.320 -0.006 0.000 0.235 36 K C 0.607 177.177 176.600 -0.050 0.000 1.035 36 K CA -0.197 56.066 56.287 -0.040 0.000 0.868 36 K CB 1.961 34.445 32.500 -0.026 0.000 1.232 36 K HN 0.785 nan 8.250 nan 0.000 0.459 37 G N -0.122 108.653 108.800 -0.041 0.000 2.143 37 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.248 37 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.248 37 G C -0.634 174.228 174.900 -0.064 0.000 0.991 37 G CA 0.101 45.175 45.100 -0.043 0.000 0.689 37 G HN 0.268 nan 8.290 nan 0.000 0.522 38 L N 1.672 122.849 121.223 -0.078 0.000 2.322 38 L HA 0.666 5.003 4.340 -0.006 0.000 0.279 38 L C 1.455 178.341 176.870 0.026 0.000 1.036 38 L CA -0.224 54.542 54.840 -0.124 0.000 0.807 38 L CB 1.170 43.093 42.059 -0.227 0.000 1.226 38 L HN 0.440 nan 8.230 nan 0.000 0.433 39 T N -0.087 114.542 114.554 0.125 0.000 2.940 39 T HA 0.118 4.465 4.350 -0.006 0.000 0.309 39 T C 0.373 175.199 174.700 0.211 0.000 1.056 39 T CA -0.579 61.620 62.100 0.165 0.000 1.137 39 T CB 0.284 69.248 68.868 0.160 0.000 0.976 39 T HN 0.591 nan 8.240 nan 0.000 0.547 40 E N 1.152 121.414 120.200 0.103 0.000 2.534 40 E HA 0.364 4.710 4.350 -0.006 0.000 0.264 40 E C 0.867 177.495 176.600 0.046 0.000 0.981 40 E CA 1.193 57.636 56.400 0.071 0.000 0.948 40 E CB -0.424 29.296 29.700 0.034 0.000 0.934 40 E HN 1.156 nan 8.360 nan 0.000 0.459 41 G N 1.843 110.660 108.800 0.028 0.000 2.362 41 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.517 41 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.517 41 G C -1.586 173.268 174.900 -0.076 0.000 1.256 41 G CA -0.767 44.306 45.100 -0.045 0.000 1.027 41 G HN 0.420 nan 8.290 nan 0.000 0.491 42 L N 1.820 122.948 121.223 -0.157 0.000 2.326 42 L HA 0.633 4.969 4.340 -0.006 0.000 0.278 42 L C 0.556 177.223 176.870 -0.338 0.000 1.092 42 L CA -0.405 54.355 54.840 -0.134 0.000 0.810 42 L CB 0.877 42.888 42.059 -0.080 0.000 1.153 42 L HN 0.647 nan 8.230 nan 0.000 0.439 43 H N 1.075 120.156 119.070 0.020 0.000 2.768 43 H HA 0.448 5.000 4.556 -0.007 0.000 0.371 43 H C -0.089 175.271 175.328 0.054 0.000 1.151 43 H CA -0.763 55.314 56.048 0.048 0.000 1.165 43 H CB 1.998 31.792 29.762 0.053 0.000 1.722 43 H HN 0.707 nan 8.280 nan 0.000 0.543 44 G N 0.847 109.736 108.800 0.148 0.000 2.467 44 G HA2 0.289 4.245 3.960 -0.006 0.000 0.257 44 G HA3 0.289 4.245 3.960 -0.006 0.000 0.257 44 G C -1.192 173.664 174.900 -0.073 0.000 1.227 44 G CA -0.071 44.990 45.100 -0.065 0.000 0.835 44 G HN 0.356 nan 8.290 nan 0.000 0.556 45 F N 2.130 121.847 119.950 -0.387 0.000 2.610 45 F HA 0.478 5.000 4.527 -0.008 0.000 0.355 45 F C -0.283 175.468 175.800 -0.081 0.000 1.140 45 F CA -0.926 57.001 58.000 -0.123 0.000 1.037 45 F CB 0.955 39.952 39.000 -0.004 0.000 1.287 45 F HN 0.569 nan 8.300 nan 0.000 0.457 46 H N 3.277 122.353 119.070 0.011 0.000 2.768 46 H HA 0.620 5.173 4.556 -0.004 0.000 0.371 46 H C -1.117 174.187 175.328 -0.040 0.000 1.151 46 H CA -1.470 54.528 56.048 -0.082 0.000 1.165 46 H CB 2.401 32.036 29.762 -0.213 0.000 1.722 46 H HN 0.217 nan 8.280 nan 0.000 0.543 47 V N 3.588 123.539 119.914 0.062 0.000 2.432 47 V HA 0.109 4.225 4.120 -0.006 0.000 0.275 47 V C 0.250 176.403 176.094 0.098 0.000 1.043 47 V CA -0.323 62.020 62.300 0.072 0.000 0.925 47 V CB 0.479 32.338 31.823 0.060 0.000 0.985 47 V HN 0.747 nan 8.190 nan 0.000 0.466 48 H N 2.381 121.457 119.070 0.010 0.000 2.615 48 H HA 0.302 4.856 4.556 -0.004 0.000 0.346 48 H C 0.708 175.982 175.328 -0.091 0.000 1.200 48 H CA -0.579 55.491 56.048 0.038 0.000 1.264 48 H CB 2.409 32.223 29.762 0.086 0.000 1.699 48 H HN 0.707 nan 8.280 nan 0.000 0.567 49 E N 1.030 121.159 120.200 -0.120 0.000 2.072 49 E HA -0.051 4.295 4.350 -0.006 0.000 0.190 49 E C -0.425 175.751 176.600 -0.706 0.000 0.982 49 E CA 0.800 56.885 56.400 -0.525 0.000 0.803 49 E CB 0.306 29.472 29.700 -0.890 0.000 0.755 49 E HN 0.226 nan 8.360 nan 0.000 0.453 50 F N -0.617 119.336 119.950 0.006 0.000 2.425 50 F HA 0.414 4.938 4.527 -0.004 0.000 0.331 50 F C 1.068 176.841 175.800 -0.045 0.000 1.085 50 F CA -0.798 57.181 58.000 -0.033 0.000 1.028 50 F CB 1.478 40.472 39.000 -0.010 0.000 1.177 50 F HN -0.153 nan 8.300 nan 0.000 0.487 51 G N 1.036 109.907 108.800 0.119 0.000 3.455 51 G HA2 0.064 4.021 3.960 -0.006 0.000 0.250 51 G HA3 0.064 4.021 3.960 -0.006 0.000 0.250 51 G C -0.720 174.213 174.900 0.055 0.000 1.071 51 G CA -0.100 45.026 45.100 0.045 0.000 1.812 51 G HN 0.509 nan 8.290 nan 0.000 0.643 52 D N 0.251 120.704 120.400 0.088 0.000 2.381 52 D HA 0.165 4.801 4.640 -0.006 0.000 0.235 52 D C -0.116 176.197 176.300 0.021 0.000 1.068 52 D CA -0.669 53.355 54.000 0.038 0.000 0.832 52 D CB 1.262 42.076 40.800 0.022 0.000 1.101 52 D HN 0.031 nan 8.370 nan 0.000 0.515 53 N N 1.730 120.429 118.700 -0.001 0.000 2.338 53 N HA 0.005 4.741 4.740 -0.006 0.000 0.251 53 N C 1.142 176.644 175.510 -0.014 0.000 1.199 53 N CA 0.060 53.104 53.050 -0.010 0.000 0.879 53 N CB 0.392 38.869 38.487 -0.017 0.000 1.159 53 N HN 0.400 nan 8.380 nan 0.000 0.514 54 T N -3.397 111.147 114.554 -0.017 0.000 2.929 54 T HA -0.020 4.326 4.350 -0.006 0.000 0.271 54 T C 1.105 175.795 174.700 -0.018 0.000 1.085 54 T CA 1.016 63.103 62.100 -0.020 0.000 1.125 54 T CB 0.022 68.873 68.868 -0.027 0.000 0.874 54 T HN 0.143 nan 8.240 nan 0.000 0.494 55 A N 0.309 123.120 122.820 -0.015 0.000 2.705 55 A HA 0.740 5.056 4.320 -0.006 0.000 0.294 55 A C 1.079 178.655 177.584 -0.013 0.000 1.039 55 A CA 0.004 52.034 52.037 -0.013 0.000 1.005 55 A CB -0.501 18.493 19.000 -0.009 0.000 1.192 55 A HN 1.169 nan 8.150 nan 0.000 0.513 56 G N -1.049 107.740 108.800 -0.018 0.000 2.593 56 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.237 56 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.237 56 G C 0.915 175.797 174.900 -0.031 0.000 1.312 56 G CA -0.167 44.918 45.100 -0.025 0.000 0.896 56 G HN 0.771 nan 8.290 nan 0.000 0.574 57 c N -0.080 118.490 118.600 -0.051 0.000 2.464 57 c HA 0.124 4.690 4.570 -0.006 0.000 0.278 57 c C 3.153 177.206 174.090 -0.061 0.000 1.375 57 c CA 1.790 58.070 56.329 -0.081 0.000 1.761 57 c CB -1.528 40.901 42.510 -0.135 0.000 1.944 57 c HN 0.895 nan 8.230 nan 0.000 0.509 58 T N 2.023 116.561 114.554 -0.027 0.000 2.649 58 T HA -0.207 4.139 4.350 -0.006 0.000 0.268 58 T C 1.829 176.555 174.700 0.043 0.000 1.036 58 T CA 2.375 64.482 62.100 0.012 0.000 1.157 58 T CB -0.397 68.480 68.868 0.015 0.000 0.861 58 T HN 0.744 nan 8.240 nan 0.000 0.445 59 S N 1.587 117.306 115.700 0.031 0.000 2.507 59 S HA 0.154 4.620 4.470 -0.006 0.000 0.235 59 S C 2.333 177.008 174.600 0.126 0.000 0.988 59 S CA 0.589 58.821 58.200 0.053 0.000 0.944 59 S CB -0.411 62.796 63.200 0.012 0.000 0.762 59 S HN 0.578 nan 8.310 nan 0.000 0.526 60 A N 1.715 124.602 122.820 0.112 0.000 2.070 60 A HA 0.395 4.712 4.320 -0.006 0.000 0.220 60 A C 1.697 179.474 177.584 0.322 0.000 1.159 60 A CA 1.080 53.224 52.037 0.179 0.000 0.656 60 A CB -1.293 17.738 19.000 0.051 0.000 0.800 60 A HN 1.177 nan 8.150 nan 0.000 0.453 61 G N -1.138 107.842 108.800 0.301 0.000 2.553 61 G HA2 -0.171 3.785 3.960 -0.006 0.000 0.242 61 G HA3 -0.171 3.785 3.960 -0.006 0.000 0.242 61 G C -2.525 172.593 174.900 0.365 0.000 1.277 61 G CA -0.048 45.256 45.100 0.341 0.000 0.910 61 G HN 0.601 nan 8.290 nan 0.000 0.576 62 P HA 0.348 nan 4.420 nan 0.000 0.301 62 P C -0.149 177.138 177.300 -0.022 0.000 1.309 62 P CA -0.602 62.568 63.100 0.117 0.000 0.782 62 P CB 0.488 32.179 31.700 -0.014 0.000 1.282 63 H N -1.304 117.526 119.070 -0.400 0.000 2.836 63 H HA 0.045 4.596 4.556 -0.008 0.000 0.368 63 H C -0.215 174.944 175.328 -0.282 0.000 1.164 63 H CA -0.411 55.344 56.048 -0.489 0.000 1.425 63 H CB 0.107 29.633 29.762 -0.393 0.000 1.414 63 H HN 0.290 nan 8.280 nan 0.000 0.614 64 F N 3.093 122.916 119.950 -0.212 0.000 2.438 64 F HA 0.125 4.653 4.527 0.002 0.000 0.360 64 F C -0.250 175.420 175.800 -0.216 0.000 1.118 64 F CA -1.054 56.813 58.000 -0.221 0.000 1.164 64 F CB -0.081 38.811 39.000 -0.181 0.000 1.131 64 F HN 0.399 nan 8.300 nan 0.000 0.527 65 N N 8.202 126.633 118.700 -0.449 0.000 2.750 65 N HA 0.382 5.118 4.740 -0.006 0.000 0.253 65 N C -2.279 172.975 175.510 -0.427 0.000 1.408 65 N CA -1.856 50.883 53.050 -0.519 0.000 0.780 65 N CB 0.879 39.009 38.487 -0.594 0.000 1.191 65 N HN 0.242 nan 8.380 nan 0.000 0.511 66 P HA 0.016 nan 4.420 nan 0.000 0.229 66 P C 0.633 177.850 177.300 -0.138 0.000 1.160 66 P CA 0.715 63.658 63.100 -0.260 0.000 0.777 66 P CB 0.428 32.014 31.700 -0.189 0.000 0.814 67 L N -0.684 120.443 121.223 -0.160 0.000 2.653 67 L HA 0.168 4.504 4.340 -0.006 0.000 0.232 67 L C 0.476 177.313 176.870 -0.056 0.000 1.169 67 L CA -0.139 54.661 54.840 -0.067 0.000 0.951 67 L CB -0.877 41.160 42.059 -0.037 0.000 1.181 67 L HN -0.168 nan 8.230 nan 0.000 0.460 68 S N -0.111 115.542 115.700 -0.078 0.000 3.405 68 S HA -0.219 4.247 4.470 -0.006 0.000 0.378 68 S C 0.820 175.412 174.600 -0.014 0.000 1.012 68 S CA 0.580 58.746 58.200 -0.056 0.000 1.144 68 S CB -1.270 61.907 63.200 -0.038 0.000 0.903 68 S HN 0.424 nan 8.310 nan 0.000 0.470 69 R N 1.872 122.381 120.500 0.014 0.000 2.747 69 R HA 0.429 4.765 4.340 -0.006 0.000 0.278 69 R C 0.828 177.202 176.300 0.124 0.000 1.153 69 R CA -0.072 56.060 56.100 0.054 0.000 1.206 69 R CB 0.290 30.612 30.300 0.037 0.000 1.161 69 R HN 0.191 nan 8.270 nan 0.000 0.589 70 K N 0.834 121.266 120.400 0.054 0.000 2.118 70 K HA 0.110 4.426 4.320 -0.006 0.000 0.267 70 K C -0.329 176.207 176.600 -0.107 0.000 0.991 70 K CA -0.696 55.617 56.287 0.043 0.000 0.916 70 K CB 0.976 33.472 32.500 -0.007 0.000 1.041 70 K HN 0.548 nan 8.250 nan 0.000 0.455 71 H N 0.199 119.108 119.070 -0.268 0.000 3.115 71 H HA 0.117 4.672 4.556 -0.003 0.000 0.324 71 H C 0.246 175.384 175.328 -0.316 0.000 1.007 71 H CA 1.569 57.261 56.048 -0.594 0.000 1.385 71 H CB 0.309 29.864 29.762 -0.345 0.000 1.351 71 H HN 0.765 nan 8.280 nan 0.000 0.592 72 G N 1.944 110.131 108.800 -1.022 0.000 2.815 72 G HA2 0.529 4.486 3.960 -0.006 0.000 0.305 72 G HA3 0.529 4.486 3.960 -0.006 0.000 0.305 72 G C -0.399 174.112 174.900 -0.649 0.000 1.277 72 G CA -0.445 44.262 45.100 -0.656 0.000 0.795 72 G HN 0.891 nan 8.290 nan 0.000 0.528 73 G N -0.898 107.721 108.800 -0.301 0.000 2.491 73 G HA2 0.606 4.562 3.960 -0.006 0.000 0.327 73 G HA3 0.606 4.562 3.960 -0.006 0.000 0.327 73 G C -1.173 173.671 174.900 -0.093 0.000 1.189 73 G CA -1.049 43.962 45.100 -0.149 0.000 0.956 73 G HN 0.320 nan 8.290 nan 0.000 0.491 74 P HA -0.087 nan 4.420 nan 0.000 0.219 74 P C 1.082 178.382 177.300 0.000 0.000 1.146 74 P CA 1.180 64.286 63.100 0.011 0.000 0.808 74 P CB 0.371 32.108 31.700 0.061 0.000 0.779 75 K N -0.882 119.513 120.400 -0.008 0.000 2.444 75 K HA 0.051 4.367 4.320 -0.006 0.000 0.193 75 K C 0.078 176.664 176.600 -0.023 0.000 1.024 75 K CA 0.018 56.300 56.287 -0.008 0.000 1.077 75 K CB 0.057 32.554 32.500 -0.004 0.000 0.833 75 K HN 0.180 nan 8.250 nan 0.000 0.517 76 D N 0.683 121.055 120.400 -0.046 0.000 2.264 76 D HA -0.012 4.624 4.640 -0.006 0.000 0.249 76 D C 0.832 177.101 176.300 -0.052 0.000 1.070 76 D CA -0.006 53.959 54.000 -0.058 0.000 0.912 76 D CB 1.791 42.534 40.800 -0.096 0.000 1.193 76 D HN -0.079 nan 8.370 nan 0.000 0.427 77 E N 0.791 120.966 120.200 -0.042 0.000 2.107 77 E HA -0.162 4.184 4.350 -0.006 0.000 0.191 77 E C 0.057 176.629 176.600 -0.047 0.000 0.982 77 E CA 0.903 57.283 56.400 -0.034 0.000 0.809 77 E CB 0.192 29.878 29.700 -0.023 0.000 0.756 77 E HN 0.323 nan 8.360 nan 0.000 0.459 78 E N 0.701 120.864 120.200 -0.062 0.000 2.001 78 E HA 0.204 4.550 4.350 -0.006 0.000 0.279 78 E C -0.892 175.632 176.600 -0.126 0.000 1.045 78 E CA -0.292 56.064 56.400 -0.074 0.000 0.833 78 E CB 0.089 29.751 29.700 -0.064 0.000 1.077 78 E HN 0.214 nan 8.360 nan 0.000 0.397 79 R N 2.010 122.433 120.500 -0.129 0.000 2.690 79 R HA 0.371 4.707 4.340 -0.006 0.000 0.269 79 R C -0.887 175.348 176.300 -0.107 0.000 1.037 79 R CA -0.922 55.050 56.100 -0.214 0.000 0.877 79 R CB 0.532 30.717 30.300 -0.192 0.000 1.255 79 R HN 0.411 nan 8.270 nan 0.000 0.467 80 H N 0.064 119.070 119.070 -0.108 0.000 2.757 80 H HA 0.050 4.601 4.556 -0.009 0.000 0.370 80 H C 1.135 176.339 175.328 -0.208 0.000 1.172 80 H CA -0.495 55.460 56.048 -0.156 0.000 1.426 80 H CB 1.210 30.925 29.762 -0.078 0.000 1.438 80 H HN 0.276 nan 8.280 nan 0.000 0.612 81 V N 2.095 121.873 119.914 -0.227 0.000 2.287 81 V HA -0.228 3.888 4.120 -0.006 0.000 0.248 81 V C 2.418 178.455 176.094 -0.094 0.000 1.053 81 V CA 2.332 64.438 62.300 -0.324 0.000 1.027 81 V CB -0.860 30.524 31.823 -0.733 0.000 0.646 81 V HN 1.082 nan 8.190 nan 0.000 0.447 82 G N -0.575 108.202 108.800 -0.037 0.000 2.625 82 G HA2 -0.130 3.827 3.960 -0.006 0.000 0.214 82 G HA3 -0.130 3.827 3.960 -0.006 0.000 0.214 82 G C 0.313 175.228 174.900 0.025 0.000 1.132 82 G CA 0.175 45.302 45.100 0.044 0.000 0.782 82 G HN 0.463 nan 8.290 nan 0.000 0.538 83 D N 0.553 120.973 120.400 0.033 0.000 2.402 83 D HA 0.238 4.874 4.640 -0.006 0.000 0.235 83 D C 1.042 177.417 176.300 0.125 0.000 1.226 83 D CA -0.015 54.016 54.000 0.050 0.000 0.918 83 D CB 1.102 41.856 40.800 -0.077 0.000 1.043 83 D HN 0.089 nan 8.370 nan 0.000 0.506 84 L N 1.275 122.647 121.223 0.248 0.000 2.728 84 L HA 0.238 4.574 4.340 -0.006 0.000 0.238 84 L C 1.509 178.558 176.870 0.299 0.000 1.143 84 L CA -0.100 54.898 54.840 0.263 0.000 0.937 84 L CB 0.014 42.259 42.059 0.311 0.000 1.225 84 L HN 0.576 nan 8.230 nan 0.000 0.507 85 G N 1.137 110.115 108.800 0.297 0.000 2.650 85 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.264 85 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.264 85 G C -0.211 174.815 174.900 0.210 0.000 1.263 85 G CA -0.324 44.910 45.100 0.224 0.000 0.960 85 G HN 0.281 nan 8.290 nan 0.000 0.548 86 N N -0.329 118.451 118.700 0.134 0.000 2.331 86 N HA 0.596 5.332 4.740 -0.006 0.000 0.280 86 N C -0.407 175.099 175.510 -0.006 0.000 1.155 86 N CA 0.300 53.402 53.050 0.086 0.000 0.822 86 N CB 2.531 41.049 38.487 0.052 0.000 1.619 86 N HN 1.358 nan 8.380 nan 0.000 0.476 87 V N -1.492 118.391 119.914 -0.052 0.000 2.881 87 V HA 0.782 4.898 4.120 -0.006 0.000 0.316 87 V C -0.005 176.077 176.094 -0.021 0.000 1.070 87 V CA -0.416 61.791 62.300 -0.155 0.000 0.976 87 V CB 1.713 33.311 31.823 -0.376 0.000 1.038 87 V HN 0.589 nan 8.190 nan 0.000 0.446 88 T N 2.852 117.387 114.554 -0.032 0.000 2.791 88 T HA 0.733 5.079 4.350 -0.006 0.000 0.288 88 T C 0.041 174.756 174.700 0.025 0.000 0.999 88 T CA 0.108 62.214 62.100 0.009 0.000 0.952 88 T CB 1.142 70.003 68.868 -0.012 0.000 0.938 88 T HN 1.306 nan 8.240 nan 0.000 0.444 89 A N 3.843 126.713 122.820 0.083 0.000 2.309 89 A HA 0.537 4.853 4.320 -0.006 0.000 0.290 89 A C 0.574 178.182 177.584 0.039 0.000 1.206 89 A CA -0.895 51.182 52.037 0.066 0.000 0.850 89 A CB -0.040 19.039 19.000 0.131 0.000 1.118 89 A HN 0.890 nan 8.150 nan 0.000 0.523 90 D N 2.645 123.056 120.400 0.017 0.000 2.278 90 D HA -0.064 4.572 4.640 -0.006 0.000 0.240 90 D C 1.193 177.505 176.300 0.019 0.000 1.347 90 D CA 0.030 54.037 54.000 0.012 0.000 0.945 90 D CB 0.557 41.360 40.800 0.004 0.000 1.175 90 D HN 0.452 nan 8.370 nan 0.000 0.519 91 K N -0.260 120.148 120.400 0.013 0.000 2.365 91 K HA -0.116 4.201 4.320 -0.006 0.000 0.199 91 K C 0.028 176.636 176.600 0.013 0.000 1.045 91 K CA 0.876 57.171 56.287 0.014 0.000 0.962 91 K CB -0.274 32.232 32.500 0.010 0.000 0.759 91 K HN 0.342 nan 8.250 nan 0.000 0.469 92 D N 1.180 121.586 120.400 0.009 0.000 2.336 92 D HA 0.073 4.709 4.640 -0.006 0.000 0.229 92 D C 0.967 177.270 176.300 0.005 0.000 1.061 92 D CA 0.896 54.900 54.000 0.006 0.000 0.875 92 D CB 0.232 41.033 40.800 0.002 0.000 0.904 92 D HN 0.519 nan 8.370 nan 0.000 0.525 93 G N 0.239 109.046 108.800 0.011 0.000 2.179 93 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.260 93 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.260 93 G C 0.437 175.332 174.900 -0.008 0.000 0.977 93 G CA 0.253 45.358 45.100 0.009 0.000 0.641 93 G HN 0.324 nan 8.290 nan 0.000 0.533 94 V N 1.065 120.975 119.914 -0.007 0.000 2.461 94 V HA 0.682 4.798 4.120 -0.006 0.000 0.275 94 V C 0.642 176.725 176.094 -0.019 0.000 1.047 94 V CA 0.149 62.439 62.300 -0.017 0.000 0.955 94 V CB 1.484 33.300 31.823 -0.012 0.000 0.988 94 V HN 1.196 nan 8.190 nan 0.000 0.471 95 A N 3.632 126.430 122.820 -0.036 0.000 2.328 95 A HA 0.563 4.879 4.320 -0.006 0.000 0.318 95 A C -0.508 177.035 177.584 -0.068 0.000 1.347 95 A CA -0.594 51.413 52.037 -0.051 0.000 0.842 95 A CB 0.141 19.100 19.000 -0.069 0.000 1.148 95 A HN 0.844 nan 8.150 nan 0.000 0.499 96 D N 1.573 121.943 120.400 -0.051 0.000 2.325 96 D HA 0.387 5.024 4.640 -0.006 0.000 0.251 96 D C -0.147 176.112 176.300 -0.069 0.000 1.196 96 D CA 0.528 54.502 54.000 -0.044 0.000 0.866 96 D CB 1.225 42.016 40.800 -0.015 0.000 1.101 96 D HN 0.248 nan 8.370 nan 0.000 0.476 97 V N 2.427 122.285 119.914 -0.092 0.000 2.465 97 V HA 0.474 4.590 4.120 -0.006 0.000 0.279 97 V C 0.233 176.312 176.094 -0.026 0.000 1.045 97 V CA -0.276 61.935 62.300 -0.148 0.000 0.938 97 V CB 1.598 33.243 31.823 -0.298 0.000 0.986 97 V HN 0.515 nan 8.190 nan 0.000 0.467 98 S N 5.538 121.229 115.700 -0.015 0.000 2.413 98 S HA 0.548 5.014 4.470 -0.006 0.000 0.170 98 S C -0.830 173.799 174.600 0.049 0.000 1.294 98 S CA -0.429 57.808 58.200 0.062 0.000 1.201 98 S CB -0.056 63.171 63.200 0.045 0.000 1.328 98 S HN 0.533 nan 8.310 nan 0.000 0.418 99 I N 2.247 122.863 120.570 0.077 0.000 2.676 99 I HA 0.562 4.728 4.170 -0.006 0.000 0.309 99 I C 0.112 176.298 176.117 0.116 0.000 0.990 99 I CA -0.698 60.655 61.300 0.089 0.000 1.168 99 I CB 1.920 40.001 38.000 0.135 0.000 1.343 99 I HN 0.482 nan 8.210 nan 0.000 0.482 100 E N 2.800 123.062 120.200 0.104 0.000 2.265 100 E HA 0.330 4.676 4.350 -0.006 0.000 0.262 100 E C -1.850 174.817 176.600 0.111 0.000 0.889 100 E CA -0.529 55.938 56.400 0.111 0.000 0.789 100 E CB 1.746 31.493 29.700 0.079 0.000 1.221 100 E HN 0.525 nan 8.360 nan 0.000 0.414 101 D N 1.542 122.023 120.400 0.135 0.000 2.498 101 D HA 0.353 4.989 4.640 -0.006 0.000 0.247 101 D C -0.501 175.868 176.300 0.114 0.000 1.070 101 D CA -0.445 53.629 54.000 0.123 0.000 0.842 101 D CB 1.797 42.685 40.800 0.147 0.000 1.361 101 D HN 0.213 nan 8.370 nan 0.000 0.484 102 S N 1.323 117.077 115.700 0.091 0.000 2.593 102 S HA 0.130 4.596 4.470 -0.006 0.000 0.236 102 S C 0.923 175.577 174.600 0.090 0.000 0.991 102 S CA -0.306 57.945 58.200 0.085 0.000 0.963 102 S CB 0.622 63.861 63.200 0.066 0.000 0.865 102 S HN 0.390 nan 8.310 nan 0.000 0.488 103 V N 1.452 121.420 119.914 0.089 0.000 3.048 103 V HA 0.284 4.400 4.120 -0.006 0.000 0.241 103 V C 0.938 177.094 176.094 0.104 0.000 1.129 103 V CA 0.112 62.462 62.300 0.084 0.000 1.128 103 V CB -0.227 31.608 31.823 0.019 0.000 0.849 103 V HN 0.526 nan 8.190 nan 0.000 0.475 104 I N -0.990 119.644 120.570 0.105 0.000 3.004 104 I HA 0.528 4.694 4.170 -0.006 0.000 0.287 104 I C 0.149 176.357 176.117 0.152 0.000 1.144 104 I CA 0.476 61.857 61.300 0.134 0.000 1.353 104 I CB 0.820 38.904 38.000 0.140 0.000 1.417 104 I HN 0.105 nan 8.210 nan 0.000 0.602 105 S N 1.917 117.705 115.700 0.146 0.000 2.570 105 S HA 0.536 5.002 4.470 -0.006 0.000 0.270 105 S C 0.114 174.745 174.600 0.051 0.000 1.149 105 S CA -0.883 57.383 58.200 0.111 0.000 0.837 105 S CB 1.659 64.934 63.200 0.124 0.000 1.124 105 S HN 0.683 nan 8.310 nan 0.000 0.465 106 L N 2.014 123.259 121.223 0.037 0.000 2.592 106 L HA 0.289 4.625 4.340 -0.006 0.000 0.227 106 L C 0.491 177.362 176.870 0.002 0.000 1.127 106 L CA 0.020 54.856 54.840 -0.006 0.000 0.884 106 L CB -0.196 41.868 42.059 0.009 0.000 1.065 106 L HN 0.575 nan 8.230 nan 0.000 0.457 107 S N -1.266 114.449 115.700 0.025 0.000 2.632 107 S HA 0.858 5.325 4.470 -0.006 0.000 0.289 107 S C 0.091 174.708 174.600 0.029 0.000 1.115 107 S CA -0.225 57.987 58.200 0.020 0.000 0.889 107 S CB 2.398 65.611 63.200 0.020 0.000 1.116 107 S HN 0.291 nan 8.310 nan 0.000 0.486 108 G N 1.256 110.067 108.800 0.018 0.000 2.693 108 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.226 108 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.226 108 G C -0.127 174.794 174.900 0.034 0.000 1.354 108 G CA 0.350 45.457 45.100 0.012 0.000 0.873 108 G HN 0.703 nan 8.290 nan 0.000 0.562 109 D N -0.358 120.039 120.400 -0.004 0.000 2.182 109 D HA -0.040 4.597 4.640 -0.006 0.000 0.201 109 D C 1.746 178.208 176.300 0.270 0.000 0.986 109 D CA 1.711 55.738 54.000 0.045 0.000 0.847 109 D CB -0.172 40.571 40.800 -0.095 0.000 0.942 109 D HN 0.637 nan 8.370 nan 0.000 0.467 110 H N -1.348 117.809 119.070 0.144 0.000 2.505 110 H HA 0.221 4.770 4.556 -0.011 0.000 0.286 110 H C 0.258 175.718 175.328 0.220 0.000 1.072 110 H CA -0.876 55.310 56.048 0.229 0.000 1.141 110 H CB 0.401 30.224 29.762 0.102 0.000 1.550 110 H HN 0.008 nan 8.280 nan 0.000 0.547 111 C N 2.616 122.043 119.300 0.212 0.000 2.517 111 C HA -0.040 4.417 4.460 -0.006 0.000 0.403 111 C C 1.911 176.856 174.990 -0.075 0.000 1.467 111 C CA 0.042 59.093 59.018 0.055 0.000 1.542 111 C CB -1.563 26.176 27.740 -0.000 0.000 2.482 111 C HN 0.682 nan 8.230 nan 0.000 0.610 112 I N 4.940 125.435 120.570 -0.126 0.000 3.941 112 I HA 0.366 4.532 4.170 -0.006 0.000 0.335 112 I C 0.111 176.047 176.117 -0.301 0.000 1.402 112 I CA -0.346 60.791 61.300 -0.273 0.000 1.112 112 I CB -0.457 37.409 38.000 -0.224 0.000 1.043 112 I HN 0.300 nan 8.210 nan 0.000 0.395 113 I N 3.235 123.664 120.570 -0.235 0.000 2.529 113 I HA 0.310 4.476 4.170 -0.006 0.000 0.284 113 I C 1.516 177.525 176.117 -0.180 0.000 1.082 113 I CA 0.394 61.568 61.300 -0.211 0.000 1.406 113 I CB 0.279 38.194 38.000 -0.141 0.000 1.405 113 I HN 0.559 nan 8.210 nan 0.000 0.548 114 G N 6.017 114.723 108.800 -0.156 0.000 2.179 114 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.260 114 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.260 114 G C 0.668 175.488 174.900 -0.133 0.000 0.977 114 G CA 0.129 45.158 45.100 -0.117 0.000 0.641 114 G HN 0.585 nan 8.290 nan 0.000 0.533 115 R N -0.932 119.450 120.500 -0.196 0.000 2.917 115 R HA 0.796 5.133 4.340 -0.006 0.000 0.220 115 R C -0.567 175.655 176.300 -0.130 0.000 1.485 115 R CA -0.325 55.656 56.100 -0.198 0.000 1.037 115 R CB 0.552 30.634 30.300 -0.364 0.000 1.929 115 R HN 0.084 nan 8.270 nan 0.000 0.526 116 T N 1.335 115.835 114.554 -0.090 0.000 2.937 116 T HA 0.309 4.655 4.350 -0.006 0.000 0.297 116 T C -1.404 173.278 174.700 -0.030 0.000 0.991 116 T CA -0.591 61.481 62.100 -0.045 0.000 0.990 116 T CB 1.258 70.120 68.868 -0.009 0.000 0.991 116 T HN 0.173 nan 8.240 nan 0.000 0.440 117 L N 5.389 126.582 121.223 -0.050 0.000 2.326 117 L HA 0.771 5.108 4.340 -0.006 0.000 0.278 117 L C -0.917 175.897 176.870 -0.093 0.000 1.092 117 L CA -0.024 54.771 54.840 -0.074 0.000 0.810 117 L CB 0.870 42.892 42.059 -0.062 0.000 1.153 117 L HN 0.427 nan 8.230 nan 0.000 0.439 118 V N 5.318 125.175 119.914 -0.096 0.000 2.709 118 V HA 0.498 4.614 4.120 -0.006 0.000 0.308 118 V C -0.730 175.314 176.094 -0.084 0.000 1.062 118 V CA -0.806 61.404 62.300 -0.150 0.000 0.901 118 V CB 1.994 33.625 31.823 -0.319 0.000 1.003 118 V HN 0.562 nan 8.190 nan 0.000 0.425 119 V N 4.519 124.390 119.914 -0.071 0.000 2.459 119 V HA 0.566 4.682 4.120 -0.006 0.000 0.295 119 V C -0.253 175.823 176.094 -0.029 0.000 1.029 119 V CA -0.166 62.177 62.300 0.073 0.000 0.874 119 V CB 1.260 33.152 31.823 0.115 0.000 0.985 119 V HN 0.924 nan 8.190 nan 0.000 0.438 120 H N 3.330 122.437 119.070 0.062 0.000 2.523 120 H HA 0.292 4.845 4.556 -0.005 0.000 0.345 120 H C 0.698 176.137 175.328 0.186 0.000 1.261 120 H CA 0.018 56.123 56.048 0.096 0.000 1.343 120 H CB 1.733 31.560 29.762 0.108 0.000 1.650 120 H HN 0.814 nan 8.280 nan 0.000 0.591 121 E N 0.924 121.305 120.200 0.301 0.000 2.033 121 E HA -0.144 4.202 4.350 -0.006 0.000 0.199 121 E C -0.324 176.462 176.600 0.310 0.000 1.011 121 E CA 1.404 57.960 56.400 0.261 0.000 0.815 121 E CB 0.272 30.076 29.700 0.173 0.000 0.755 121 E HN 0.421 nan 8.360 nan 0.000 0.451 122 K N -0.577 119.938 120.400 0.190 0.000 2.306 122 K HA 0.561 4.877 4.320 -0.006 0.000 0.236 122 K C -0.672 175.929 176.600 0.002 0.000 1.013 122 K CA -0.551 55.758 56.287 0.036 0.000 0.857 122 K CB 1.588 34.113 32.500 0.042 0.000 1.214 122 K HN 0.098 nan 8.250 nan 0.000 0.449 123 A N 1.261 124.037 122.820 -0.075 0.000 2.561 123 A HA -0.061 4.255 4.320 -0.006 0.000 0.234 123 A C -0.166 177.440 177.584 0.037 0.000 1.055 123 A CA 0.221 52.239 52.037 -0.031 0.000 0.756 123 A CB -0.165 18.811 19.000 -0.040 0.000 0.986 123 A HN 0.717 nan 8.150 nan 0.000 0.505 124 D N 0.957 121.406 120.400 0.082 0.000 2.317 124 D HA 0.203 4.840 4.640 -0.006 0.000 0.252 124 D C 0.602 176.980 176.300 0.131 0.000 1.174 124 D CA -0.084 54.010 54.000 0.157 0.000 0.866 124 D CB 0.926 41.906 40.800 0.300 0.000 1.127 124 D HN 0.515 nan 8.370 nan 0.000 0.467 125 D N 3.757 124.227 120.400 0.117 0.000 2.363 125 D HA -0.073 4.564 4.640 -0.006 0.000 0.226 125 D C 1.051 177.410 176.300 0.097 0.000 1.020 125 D CA 0.006 54.057 54.000 0.085 0.000 0.892 125 D CB -0.586 40.249 40.800 0.059 0.000 0.900 125 D HN 0.570 nan 8.370 nan 0.000 0.531 126 L N -1.718 119.605 121.223 0.167 0.000 4.089 126 L HA -0.212 4.125 4.340 -0.006 0.000 0.408 126 L C 1.430 178.266 176.870 -0.057 0.000 1.184 126 L CA 0.071 54.935 54.840 0.040 0.000 0.947 126 L CB -2.257 39.797 42.059 -0.008 0.000 2.066 126 L HN 0.365 nan 8.230 nan 0.000 0.851 127 G N -0.647 108.202 108.800 0.082 0.000 2.189 127 G HA2 -0.376 3.580 3.960 -0.006 0.000 0.267 127 G HA3 -0.376 3.580 3.960 -0.006 0.000 0.267 127 G C 0.420 175.326 174.900 0.010 0.000 0.975 127 G CA 0.845 45.964 45.100 0.032 0.000 0.644 127 G HN 0.421 nan 8.290 nan 0.000 0.537 128 K N 0.634 121.041 120.400 0.013 0.000 3.101 128 K HA 0.519 4.836 4.320 -0.006 0.000 0.229 128 K C 1.620 178.229 176.600 0.016 0.000 1.232 128 K CA 0.586 56.878 56.287 0.007 0.000 1.210 128 K CB 0.086 32.586 32.500 -0.000 0.000 1.284 128 K HN 0.296 nan 8.250 nan 0.000 0.448 129 G N -1.287 107.526 108.800 0.022 0.000 2.781 129 G HA2 0.253 4.210 3.960 -0.006 0.000 0.208 129 G HA3 0.253 4.210 3.960 -0.006 0.000 0.208 129 G C 0.868 175.776 174.900 0.013 0.000 1.099 129 G CA 0.227 45.340 45.100 0.021 0.000 0.776 129 G HN 0.446 nan 8.290 nan 0.000 0.532 130 G N -0.033 108.774 108.800 0.011 0.000 2.179 130 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.220 130 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.220 130 G C -0.000 174.904 174.900 0.006 0.000 0.990 130 G CA 0.322 45.426 45.100 0.007 0.000 0.646 130 G HN 1.038 nan 8.290 nan 0.000 0.517 131 N N -0.933 117.772 118.700 0.008 0.000 2.761 131 N HA 0.554 5.290 4.740 -0.006 0.000 0.283 131 N C 0.627 176.140 175.510 0.005 0.000 1.377 131 N CA -0.258 52.795 53.050 0.006 0.000 0.791 131 N CB 0.650 39.141 38.487 0.006 0.000 1.540 131 N HN 0.026 nan 8.380 nan 0.000 0.539 132 E N -0.473 119.729 120.200 0.002 0.000 2.077 132 E HA -0.272 4.074 4.350 -0.006 0.000 0.193 132 E C 0.813 177.412 176.600 -0.002 0.000 0.989 132 E CA 1.270 57.670 56.400 0.000 0.000 0.800 132 E CB 0.041 29.741 29.700 -0.001 0.000 0.746 132 E HN 0.616 nan 8.360 nan 0.000 0.452 133 E N 0.297 120.493 120.200 -0.006 0.000 2.204 133 E HA -0.134 4.212 4.350 -0.006 0.000 0.195 133 E C 1.857 178.446 176.600 -0.019 0.000 0.990 133 E CA 1.009 57.398 56.400 -0.018 0.000 0.821 133 E CB -0.352 29.338 29.700 -0.015 0.000 0.750 133 E HN 0.162 nan 8.360 nan 0.000 0.477 134 S N -1.632 114.071 115.700 0.006 0.000 2.442 134 S HA -0.103 4.363 4.470 -0.006 0.000 0.236 134 S C 1.752 176.402 174.600 0.083 0.000 1.007 134 S CA 1.664 59.885 58.200 0.036 0.000 0.965 134 S CB -0.179 63.044 63.200 0.038 0.000 0.773 134 S HN 0.297 nan 8.310 nan 0.000 0.504 135 T N -0.020 114.563 114.554 0.048 0.000 3.044 135 T HA 0.335 4.681 4.350 -0.006 0.000 0.260 135 T C 1.334 176.070 174.700 0.060 0.000 1.019 135 T CA -0.141 61.995 62.100 0.060 0.000 0.921 135 T CB 0.111 68.993 68.868 0.023 0.000 1.053 135 T HN 0.345 nan 8.240 nan 0.000 0.533 136 K N 0.447 120.850 120.400 0.005 0.000 2.161 136 K HA 0.093 4.409 4.320 -0.006 0.000 0.205 136 K C 2.162 178.657 176.600 -0.175 0.000 1.035 136 K CA 1.372 57.636 56.287 -0.039 0.000 0.970 136 K CB 0.186 32.648 32.500 -0.064 0.000 0.866 136 K HN 0.283 nan 8.250 nan 0.000 0.461 137 T N -4.281 110.094 114.554 -0.299 0.000 2.954 137 T HA 0.241 4.587 4.350 -0.006 0.000 0.252 137 T C 1.233 175.494 174.700 -0.731 0.000 0.983 137 T CA 0.458 62.213 62.100 -0.575 0.000 0.941 137 T CB 1.131 69.791 68.868 -0.346 0.000 1.141 137 T HN 0.316 nan 8.240 nan 0.000 0.500 138 G N 2.542 111.103 108.800 -0.398 0.000 2.131 138 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.223 138 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.223 138 G C 0.183 175.066 174.900 -0.028 0.000 0.990 138 G CA -0.137 44.877 45.100 -0.144 0.000 0.671 138 G HN 0.605 nan 8.290 nan 0.000 0.521 139 N N -1.681 116.989 118.700 -0.049 0.000 2.714 139 N HA -0.251 4.485 4.740 -0.006 0.000 0.252 139 N C 1.253 176.773 175.510 0.017 0.000 1.014 139 N CA 1.420 54.466 53.050 -0.006 0.000 0.735 139 N CB -1.245 37.249 38.487 0.012 0.000 0.924 139 N HN 1.548 nan 8.380 nan 0.000 0.540 140 A N -0.532 122.288 122.820 0.001 0.000 2.267 140 A HA 0.507 4.823 4.320 -0.006 0.000 0.213 140 A C 1.504 179.160 177.584 0.119 0.000 1.192 140 A CA 1.370 53.423 52.037 0.028 0.000 0.851 140 A CB 0.170 19.122 19.000 -0.079 0.000 0.881 140 A HN 1.161 nan 8.150 nan 0.000 0.494 141 G N -0.514 108.359 108.800 0.122 0.000 2.553 141 G HA2 -0.156 3.800 3.960 -0.006 0.000 0.242 141 G HA3 -0.156 3.800 3.960 -0.006 0.000 0.242 141 G C 0.227 175.315 174.900 0.314 0.000 1.277 141 G CA -0.250 44.956 45.100 0.176 0.000 0.910 141 G HN 0.872 nan 8.290 nan 0.000 0.576 142 S N 0.764 116.593 115.700 0.215 0.000 2.560 142 S HA 0.317 4.784 4.470 -0.006 0.000 0.276 142 S C 0.928 175.581 174.600 0.088 0.000 1.350 142 S CA 0.285 58.575 58.200 0.149 0.000 1.024 142 S CB 0.226 63.473 63.200 0.077 0.000 0.864 142 S HN 0.650 nan 8.310 nan 0.000 0.536 143 R N 2.179 122.626 120.500 -0.089 0.000 2.205 143 R HA 0.231 4.567 4.340 -0.006 0.000 0.342 143 R C 0.645 176.846 176.300 -0.166 0.000 1.058 143 R CA -0.322 55.587 56.100 -0.318 0.000 0.904 143 R CB 0.094 30.191 30.300 -0.339 0.000 1.089 143 R HN 0.590 nan 8.270 nan 0.000 0.471 144 L N 1.366 122.506 121.223 -0.139 0.000 2.141 144 L HA -0.004 4.332 4.340 -0.006 0.000 0.209 144 L C 0.801 177.617 176.870 -0.090 0.000 1.094 144 L CA 0.979 55.768 54.840 -0.085 0.000 0.763 144 L CB -0.133 41.880 42.059 -0.075 0.000 0.908 144 L HN 0.727 nan 8.230 nan 0.000 0.437 145 A N -1.058 121.693 122.820 -0.115 0.000 2.580 145 A HA 0.496 4.812 4.320 -0.006 0.000 0.301 145 A C -0.951 176.570 177.584 -0.105 0.000 1.054 145 A CA -0.777 51.207 52.037 -0.088 0.000 0.751 145 A CB 0.381 19.342 19.000 -0.064 0.000 1.275 145 A HN 0.210 nan 8.150 nan 0.000 0.403 146 c N -0.091 118.456 118.600 -0.088 0.000 3.291 146 c HA 1.075 5.641 4.570 -0.006 0.000 0.316 146 c C 0.242 174.301 174.090 -0.053 0.000 1.391 146 c CA -0.157 56.119 56.329 -0.089 0.000 1.394 146 c CB 1.279 43.712 42.510 -0.129 0.000 1.744 146 c HN 2.365 nan 8.230 nan 0.000 0.461 147 G N 0.089 108.865 108.800 -0.040 0.000 2.733 147 G HA2 0.602 4.559 3.960 -0.006 0.000 0.297 147 G HA3 0.602 4.559 3.960 -0.006 0.000 0.297 147 G C -1.245 173.638 174.900 -0.028 0.000 1.422 147 G CA -0.540 44.545 45.100 -0.025 0.000 0.942 147 G HN 1.178 nan 8.290 nan 0.000 0.510 148 V N 2.068 121.964 119.914 -0.030 0.000 2.540 148 V HA 0.079 4.196 4.120 -0.006 0.000 0.297 148 V C 0.719 176.781 176.094 -0.052 0.000 1.024 148 V CA 0.108 62.381 62.300 -0.044 0.000 1.105 148 V CB 0.543 32.344 31.823 -0.036 0.000 0.938 148 V HN 0.511 nan 8.190 nan 0.000 0.482 149 I N 4.927 125.437 120.570 -0.101 0.000 2.505 149 I HA 0.395 4.561 4.170 -0.006 0.000 0.287 149 I C 1.029 177.067 176.117 -0.131 0.000 1.104 149 I CA 0.745 61.953 61.300 -0.154 0.000 1.387 149 I CB 0.295 38.081 38.000 -0.356 0.000 1.404 149 I HN 0.728 nan 8.210 nan 0.000 0.528 150 G N 6.627 115.380 108.800 -0.078 0.000 2.453 150 G HA2 0.657 4.613 3.960 -0.006 0.000 0.323 150 G HA3 0.657 4.613 3.960 -0.006 0.000 0.323 150 G C -0.329 174.546 174.900 -0.042 0.000 1.198 150 G CA -0.874 44.193 45.100 -0.054 0.000 0.959 150 G HN 0.470 nan 8.290 nan 0.000 0.482 151 I N 1.006 121.556 120.570 -0.034 0.000 2.710 151 I HA 0.292 4.458 4.170 -0.006 0.000 0.286 151 I C 0.852 176.972 176.117 0.004 0.000 1.181 151 I CA 0.245 61.535 61.300 -0.015 0.000 1.430 151 I CB 0.868 38.860 38.000 -0.013 0.000 1.367 151 I HN 0.509 nan 8.210 nan 0.000 0.577 152 A N 6.292 129.125 122.820 0.021 0.000 2.430 152 A HA 0.563 4.880 4.320 -0.006 0.000 0.300 152 A C -0.584 177.023 177.584 0.038 0.000 1.124 152 A CA -0.598 51.457 52.037 0.030 0.000 0.766 152 A CB 1.811 20.834 19.000 0.038 0.000 1.328 152 A HN 0.724 nan 8.150 nan 0.000 0.424 153 Q N 0.000 119.823 119.800 0.038 0.000 2.315 153 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 153 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481