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 3gzo_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE 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 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 T N 0.117 114.700 114.554 0.047 0.000 3.000 2 T HA 0.270 4.620 4.350 -0.000 0.000 0.248 2 T C 0.431 175.191 174.700 0.100 0.000 1.034 2 T CA 1.048 63.189 62.100 0.069 0.000 1.060 2 T CB -0.082 68.823 68.868 0.063 0.000 0.983 2 T HN 0.521 nan 8.240 nan 0.000 0.482 3 K N 0.689 121.143 120.400 0.089 0.000 2.422 3 K HA 0.795 5.115 4.320 -0.000 0.000 0.251 3 K C -1.234 175.416 176.600 0.083 0.000 0.933 3 K CA -0.647 55.711 56.287 0.117 0.000 0.798 3 K CB 2.618 35.190 32.500 0.120 0.000 1.238 3 K HN 0.150 nan 8.250 nan 0.000 0.428 4 A N 1.296 124.186 122.820 0.117 0.000 2.569 4 A HA 0.862 5.182 4.320 -0.000 0.000 0.290 4 A C -1.690 175.995 177.584 0.169 0.000 1.136 4 A CA -0.737 51.344 52.037 0.074 0.000 0.710 4 A CB 2.021 20.979 19.000 -0.070 0.000 1.303 4 A HN 0.407 nan 8.150 nan 0.000 0.413 5 V N -0.977 119.008 119.914 0.119 0.000 3.087 5 V HA 0.664 4.784 4.120 -0.000 0.000 0.306 5 V C -1.504 174.657 176.094 0.113 0.000 1.187 5 V CA -0.288 62.079 62.300 0.113 0.000 0.999 5 V CB 1.782 33.612 31.823 0.012 0.000 1.049 5 V HN 1.705 nan 8.190 nan 0.000 0.431 6 C N 5.382 124.756 119.300 0.122 0.000 2.608 6 C HA 0.783 5.243 4.460 -0.000 0.000 0.325 6 C C -0.871 174.143 174.990 0.040 0.000 1.147 6 C CA -0.323 58.755 59.018 0.100 0.000 1.359 6 C CB 0.936 28.804 27.740 0.214 0.000 1.912 6 C HN 0.803 nan 8.230 nan 0.000 0.466 7 V N 7.551 127.476 119.914 0.018 0.000 2.333 7 V HA 0.361 4.481 4.120 -0.000 0.000 0.274 7 V C 0.070 176.168 176.094 0.006 0.000 1.028 7 V CA -0.212 62.090 62.300 0.004 0.000 0.851 7 V CB 1.128 32.948 31.823 -0.005 0.000 1.000 7 V HN 0.742 nan 8.190 nan 0.000 0.456 8 L N 6.311 127.539 121.223 0.009 0.000 2.290 8 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 8 L C 0.197 177.062 176.870 -0.007 0.000 1.078 8 L CA -0.003 54.842 54.840 0.008 0.000 0.815 8 L CB 0.674 42.749 42.059 0.026 0.000 1.162 8 L HN 0.593 nan 8.230 nan 0.000 0.435 9 K N 1.798 122.189 120.400 -0.015 0.000 2.512 9 K HA 0.826 5.146 4.320 -0.000 0.000 0.263 9 K C -0.362 176.222 176.600 -0.027 0.000 0.966 9 K CA -0.815 55.460 56.287 -0.020 0.000 0.851 9 K CB 2.630 35.120 32.500 -0.017 0.000 1.395 9 K HN 0.674 nan 8.250 nan 0.000 0.440 10 G N -0.235 108.549 108.800 -0.027 0.000 2.815 10 G HA2 0.162 4.122 3.960 -0.000 0.000 0.305 10 G HA3 0.162 4.122 3.960 -0.000 0.000 0.305 10 G C -0.677 174.209 174.900 -0.023 0.000 1.277 10 G CA -0.417 44.664 45.100 -0.030 0.000 0.795 10 G HN 0.496 nan 8.290 nan 0.000 0.528 11 D N -0.228 120.159 120.400 -0.022 0.000 2.289 11 D HA 0.121 4.761 4.640 -0.000 0.000 0.207 11 D C 1.635 177.928 176.300 -0.012 0.000 0.966 11 D CA 1.064 55.055 54.000 -0.015 0.000 0.868 11 D CB 0.268 41.060 40.800 -0.013 0.000 0.943 11 D HN 0.415 nan 8.370 nan 0.000 0.514 12 G N 1.064 109.855 108.800 -0.014 0.000 2.630 12 G HA2 0.292 4.252 3.960 -0.000 0.000 0.223 12 G HA3 0.292 4.252 3.960 -0.000 0.000 0.223 12 G C -1.657 173.234 174.900 -0.014 0.000 1.434 12 G CA -0.422 44.671 45.100 -0.011 0.000 1.057 12 G HN -0.029 nan 8.290 nan 0.000 0.570 13 P HA 0.207 nan 4.420 nan 0.000 0.261 13 P C 0.033 177.318 177.300 -0.025 0.000 1.268 13 P CA -0.210 62.880 63.100 -0.017 0.000 0.833 13 P CB 0.380 32.072 31.700 -0.013 0.000 1.231 14 V N 1.655 121.550 119.914 -0.033 0.000 2.479 14 V HA 0.068 4.188 4.120 -0.000 0.000 0.281 14 V C 0.367 176.440 176.094 -0.035 0.000 1.031 14 V CA 0.579 62.852 62.300 -0.046 0.000 1.038 14 V CB -0.314 31.471 31.823 -0.063 0.000 0.981 14 V HN 0.181 nan 8.190 nan 0.000 0.478 15 Q N 2.924 122.704 119.800 -0.034 0.000 2.379 15 Q HA 0.808 5.148 4.340 -0.000 0.000 0.278 15 Q C -0.137 175.848 176.000 -0.025 0.000 1.068 15 Q CA -0.636 55.153 55.803 -0.024 0.000 0.816 15 Q CB 2.911 31.636 28.738 -0.021 0.000 1.387 15 Q HN 0.912 nan 8.270 nan 0.000 0.413 16 G N 0.650 109.439 108.800 -0.018 0.000 2.356 16 G HA2 0.502 4.462 3.960 -0.000 0.000 0.294 16 G HA3 0.502 4.462 3.960 -0.000 0.000 0.294 16 G C -1.812 173.074 174.900 -0.022 0.000 1.423 16 G CA -0.724 44.363 45.100 -0.023 0.000 0.806 16 G HN 0.432 nan 8.290 nan 0.000 0.527 17 I N 0.998 121.542 120.570 -0.043 0.000 2.406 17 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 17 I C -0.657 175.385 176.117 -0.126 0.000 0.999 17 I CA -0.888 60.374 61.300 -0.065 0.000 1.124 17 I CB 1.788 39.747 38.000 -0.067 0.000 1.289 17 I HN 0.149 nan 8.210 nan 0.000 0.441 18 I N 5.365 125.853 120.570 -0.136 0.000 2.433 18 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 18 I C -0.382 175.462 176.117 -0.455 0.000 1.001 18 I CA -0.697 60.430 61.300 -0.287 0.000 1.119 18 I CB 1.467 39.374 38.000 -0.153 0.000 1.289 18 I HN 0.565 nan 8.210 nan 0.000 0.438 19 N N 5.593 123.764 118.700 -0.882 0.000 2.443 19 N HA 0.663 5.403 4.740 -0.000 0.000 0.295 19 N C -1.268 173.585 175.510 -1.094 0.000 1.076 19 N CA -0.303 52.123 53.050 -1.038 0.000 0.919 19 N CB 1.534 38.950 38.487 -1.784 0.000 1.176 19 N HN 0.231 nan 8.380 nan 0.000 0.487 20 F N 0.150 119.881 119.950 -0.366 0.000 2.551 20 F HA 0.478 5.005 4.527 -0.000 0.000 0.316 20 F C 0.121 175.982 175.800 0.102 0.000 1.089 20 F CA -0.748 57.219 58.000 -0.055 0.000 0.915 20 F CB 1.962 40.952 39.000 -0.016 0.000 1.186 20 F HN 0.328 nan 8.300 nan 0.000 0.456 21 E N 2.152 122.616 120.200 0.440 0.000 2.291 21 E HA 0.253 4.603 4.350 -0.000 0.000 0.276 21 E C -1.848 174.903 176.600 0.251 0.000 0.896 21 E CA -0.659 55.953 56.400 0.354 0.000 0.774 21 E CB 1.968 31.934 29.700 0.443 0.000 1.227 21 E HN 0.743 nan 8.360 nan 0.000 0.413 22 Q N 4.324 124.229 119.800 0.176 0.000 2.347 22 Q HA 0.272 4.612 4.340 -0.000 0.000 0.265 22 Q C -0.069 175.986 176.000 0.092 0.000 1.024 22 Q CA -0.313 55.567 55.803 0.127 0.000 0.731 22 Q CB 1.149 29.953 28.738 0.111 0.000 1.245 22 Q HN 0.533 nan 8.270 nan 0.000 0.472 23 K N 1.263 121.709 120.400 0.076 0.000 2.103 23 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 23 K C -0.034 176.592 176.600 0.043 0.000 1.052 23 K CA 0.868 57.187 56.287 0.055 0.000 0.945 23 K CB 0.413 32.937 32.500 0.040 0.000 0.722 23 K HN 0.465 nan 8.250 nan 0.000 0.443 24 E N 0.801 121.027 120.200 0.043 0.000 2.199 24 E HA 0.115 4.465 4.350 -0.000 0.000 0.269 24 E C -0.994 175.626 176.600 0.034 0.000 0.899 24 E CA -0.388 56.032 56.400 0.033 0.000 0.772 24 E CB 1.951 31.667 29.700 0.027 0.000 1.155 24 E HN -0.090 nan 8.360 nan 0.000 0.408 25 S N 2.291 118.007 115.700 0.027 0.000 2.563 25 S HA -0.117 4.353 4.470 -0.000 0.000 0.294 25 S C 0.965 175.577 174.600 0.021 0.000 1.279 25 S CA 0.571 58.785 58.200 0.023 0.000 1.069 25 S CB -0.194 63.016 63.200 0.015 0.000 0.828 25 S HN 0.691 nan 8.310 nan 0.000 0.497 26 N N 1.816 120.530 118.700 0.022 0.000 2.765 26 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 26 N C 0.263 175.791 175.510 0.030 0.000 1.063 26 N CA 1.625 54.687 53.050 0.019 0.000 0.862 26 N CB -1.539 36.947 38.487 -0.001 0.000 1.145 26 N HN 0.821 nan 8.380 nan 0.000 0.581 27 G N -0.799 108.024 108.800 0.038 0.000 2.563 27 G HA2 0.497 4.457 3.960 -0.000 0.000 0.283 27 G HA3 0.497 4.457 3.960 -0.000 0.000 0.283 27 G C -2.487 172.449 174.900 0.060 0.000 1.309 27 G CA -0.750 44.376 45.100 0.043 0.000 1.022 27 G HN 0.184 nan 8.290 nan 0.000 0.501 28 P HA 0.215 nan 4.420 nan 0.000 0.268 28 P C -0.452 176.910 177.300 0.104 0.000 1.204 28 P CA -0.250 62.896 63.100 0.077 0.000 0.768 28 P CB 1.039 32.776 31.700 0.062 0.000 0.842 29 V N 4.593 124.589 119.914 0.136 0.000 2.370 29 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 29 V C 0.566 176.783 176.094 0.205 0.000 1.029 29 V CA -0.478 61.935 62.300 0.189 0.000 0.870 29 V CB 0.823 32.786 31.823 0.232 0.000 0.984 29 V HN 0.420 nan 8.190 nan 0.000 0.451 30 K N 3.510 124.048 120.400 0.230 0.000 2.234 30 K HA 0.619 4.939 4.320 -0.000 0.000 0.282 30 K C -0.972 175.847 176.600 0.365 0.000 1.039 30 K CA -0.372 56.068 56.287 0.254 0.000 0.928 30 K CB 1.637 34.251 32.500 0.190 0.000 1.039 30 K HN 0.477 nan 8.250 nan 0.000 0.470 31 V N 4.111 124.191 119.914 0.275 0.000 2.443 31 V HA 0.504 4.624 4.120 -0.000 0.000 0.293 31 V C -1.126 175.071 176.094 0.170 0.000 1.021 31 V CA -0.831 61.492 62.300 0.038 0.000 0.848 31 V CB 0.422 32.228 31.823 -0.028 0.000 0.998 31 V HN 0.939 nan 8.190 nan 0.000 0.424 32 W N 3.607 124.780 121.300 -0.211 0.000 3.213 32 W HA 0.939 5.598 4.660 -0.000 0.000 0.318 32 W C -0.167 176.273 176.519 -0.131 0.000 1.248 32 W CA -0.131 57.132 57.345 -0.138 0.000 1.187 32 W CB 1.359 30.766 29.460 -0.088 0.000 1.403 32 W HN 1.003 nan 8.180 nan 0.000 0.556 33 G N 0.454 109.235 108.800 -0.032 0.000 2.351 33 G HA2 0.433 4.393 3.960 -0.000 0.000 0.279 33 G HA3 0.433 4.393 3.960 -0.000 0.000 0.279 33 G C -1.722 173.147 174.900 -0.051 0.000 1.297 33 G CA -0.287 44.745 45.100 -0.112 0.000 0.886 33 G HN 1.113 nan 8.290 nan 0.000 0.493 34 S N -0.966 114.696 115.700 -0.062 0.000 2.536 34 S HA 0.795 5.265 4.470 -0.000 0.000 0.287 34 S C -0.923 173.640 174.600 -0.062 0.000 1.101 34 S CA -0.707 57.461 58.200 -0.053 0.000 0.950 34 S CB 1.027 64.211 63.200 -0.025 0.000 1.056 34 S HN 0.727 nan 8.310 nan 0.000 0.481 35 I N 4.723 125.248 120.570 -0.074 0.000 2.447 35 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 35 I C -0.144 175.932 176.117 -0.067 0.000 1.023 35 I CA -0.779 60.480 61.300 -0.069 0.000 1.083 35 I CB 1.934 39.881 38.000 -0.089 0.000 1.245 35 I HN 0.633 nan 8.210 nan 0.000 0.434 36 K N 3.647 124.015 120.400 -0.053 0.000 2.211 36 K HA 0.805 5.125 4.320 -0.000 0.000 0.237 36 K C 0.657 177.226 176.600 -0.052 0.000 1.002 36 K CA -0.242 56.018 56.287 -0.045 0.000 0.885 36 K CB 1.815 34.297 32.500 -0.030 0.000 1.136 36 K HN 0.730 nan 8.250 nan 0.000 0.448 37 G N 0.310 109.085 108.800 -0.042 0.000 2.143 37 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.249 37 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.249 37 G C -0.329 174.537 174.900 -0.058 0.000 0.981 37 G CA 0.154 45.230 45.100 -0.040 0.000 0.665 37 G HN 0.392 nan 8.290 nan 0.000 0.528 38 L N 1.970 123.145 121.223 -0.081 0.000 2.289 38 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 38 L C 1.390 178.277 176.870 0.028 0.000 1.049 38 L CA -0.425 54.334 54.840 -0.136 0.000 0.804 38 L CB 1.446 43.321 42.059 -0.307 0.000 1.195 38 L HN 0.343 nan 8.230 nan 0.000 0.428 39 T N -0.781 113.855 114.554 0.137 0.000 2.940 39 T HA 0.019 4.369 4.350 -0.000 0.000 0.309 39 T C 0.151 174.988 174.700 0.227 0.000 1.056 39 T CA -0.643 61.559 62.100 0.170 0.000 1.137 39 T CB 0.753 69.714 68.868 0.156 0.000 0.976 39 T HN 0.663 nan 8.240 nan 0.000 0.547 40 E N 1.415 121.681 120.200 0.110 0.000 2.529 40 E HA 0.379 4.729 4.350 -0.000 0.000 0.259 40 E C 0.770 177.400 176.600 0.049 0.000 0.966 40 E CA 0.663 57.109 56.400 0.077 0.000 0.937 40 E CB -0.581 29.142 29.700 0.038 0.000 0.923 40 E HN 1.147 nan 8.360 nan 0.000 0.468 41 G N 2.302 111.124 108.800 0.036 0.000 2.331 41 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.479 41 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.479 41 G C -1.499 173.359 174.900 -0.071 0.000 1.262 41 G CA -0.631 44.447 45.100 -0.037 0.000 1.029 41 G HN 0.466 nan 8.290 nan 0.000 0.487 42 L N 1.720 122.857 121.223 -0.143 0.000 2.371 42 L HA 0.610 4.950 4.340 -0.000 0.000 0.272 42 L C 0.357 177.055 176.870 -0.287 0.000 1.124 42 L CA -0.188 54.582 54.840 -0.117 0.000 0.816 42 L CB 0.818 42.839 42.059 -0.063 0.000 1.129 42 L HN 0.607 nan 8.230 nan 0.000 0.448 43 H N 1.470 120.559 119.070 0.033 0.000 2.877 43 H HA 0.331 4.887 4.556 -0.000 0.000 0.347 43 H C 0.041 175.422 175.328 0.089 0.000 1.042 43 H CA -0.685 55.406 56.048 0.072 0.000 1.276 43 H CB 1.878 31.678 29.762 0.063 0.000 1.681 43 H HN 0.728 nan 8.280 nan 0.000 0.521 44 G N 1.763 110.700 108.800 0.228 0.000 2.414 44 G HA2 0.185 4.145 3.960 -0.000 0.000 0.236 44 G HA3 0.185 4.145 3.960 -0.000 0.000 0.236 44 G C -0.946 173.999 174.900 0.074 0.000 1.293 44 G CA 0.149 45.293 45.100 0.074 0.000 0.869 44 G HN 0.367 nan 8.290 nan 0.000 0.556 45 F N 2.379 122.013 119.950 -0.527 0.000 2.745 45 F HA 0.488 5.015 4.527 -0.000 0.000 0.343 45 F C -0.512 175.004 175.800 -0.474 0.000 1.196 45 F CA -0.954 56.873 58.000 -0.290 0.000 1.021 45 F CB 1.213 40.147 39.000 -0.110 0.000 1.297 45 F HN 0.621 nan 8.300 nan 0.000 0.486 46 H N 2.656 121.678 119.070 -0.081 0.000 2.895 46 H HA 0.644 5.200 4.556 -0.000 0.000 0.373 46 H C -1.226 174.047 175.328 -0.093 0.000 1.174 46 H CA -1.308 54.640 56.048 -0.167 0.000 1.144 46 H CB 2.098 31.608 29.762 -0.421 0.000 1.793 46 H HN 0.214 nan 8.280 nan 0.000 0.551 47 V N 3.120 123.060 119.914 0.042 0.000 2.385 47 V HA 0.098 4.218 4.120 -0.000 0.000 0.269 47 V C 0.263 176.426 176.094 0.115 0.000 1.043 47 V CA -0.329 62.012 62.300 0.068 0.000 0.906 47 V CB -0.062 31.777 31.823 0.027 0.000 0.995 47 V HN 0.720 nan 8.190 nan 0.000 0.467 48 H N 2.778 121.875 119.070 0.045 0.000 2.495 48 H HA 0.222 4.778 4.556 -0.000 0.000 0.350 48 H C 0.880 176.156 175.328 -0.086 0.000 1.202 48 H CA -0.401 55.685 56.048 0.064 0.000 1.322 48 H CB 2.118 31.943 29.762 0.106 0.000 1.544 48 H HN 0.713 nan 8.280 nan 0.000 0.565 49 E N 1.473 121.624 120.200 -0.082 0.000 2.047 49 E HA -0.090 4.259 4.350 -0.000 0.000 0.191 49 E C -0.441 175.796 176.600 -0.606 0.000 0.987 49 E CA 0.914 57.032 56.400 -0.469 0.000 0.799 49 E CB 0.265 29.480 29.700 -0.807 0.000 0.752 49 E HN 0.251 nan 8.360 nan 0.000 0.449 50 F N -0.373 119.577 119.950 -0.001 0.000 2.436 50 F HA 0.391 4.918 4.527 -0.000 0.000 0.340 50 F C 0.954 176.727 175.800 -0.045 0.000 1.113 50 F CA -0.751 57.228 58.000 -0.034 0.000 1.022 50 F CB 1.773 40.769 39.000 -0.007 0.000 1.128 50 F HN -0.121 nan 8.300 nan 0.000 0.466 51 G N 1.589 110.454 108.800 0.109 0.000 3.455 51 G HA2 0.070 4.030 3.960 -0.000 0.000 0.250 51 G HA3 0.070 4.030 3.960 -0.000 0.000 0.250 51 G C -0.676 174.252 174.900 0.047 0.000 1.071 51 G CA -0.112 45.008 45.100 0.035 0.000 1.812 51 G HN 0.513 nan 8.290 nan 0.000 0.643 52 D N 0.155 120.602 120.400 0.078 0.000 2.453 52 D HA 0.087 4.726 4.640 -0.000 0.000 0.238 52 D C 0.146 176.456 176.300 0.018 0.000 1.088 52 D CA -0.649 53.372 54.000 0.035 0.000 0.854 52 D CB 0.478 41.290 40.800 0.020 0.000 1.076 52 D HN 0.220 nan 8.370 nan 0.000 0.533 53 N N 2.744 121.443 118.700 -0.002 0.000 2.321 53 N HA -0.049 4.690 4.740 -0.000 0.000 0.242 53 N C 0.923 176.424 175.510 -0.015 0.000 1.141 53 N CA 0.057 53.101 53.050 -0.010 0.000 0.864 53 N CB 0.499 38.977 38.487 -0.014 0.000 1.100 53 N HN 0.414 nan 8.380 nan 0.000 0.510 54 T N -2.909 111.635 114.554 -0.017 0.000 2.995 54 T HA 0.095 4.445 4.350 -0.000 0.000 0.269 54 T C 0.978 175.667 174.700 -0.019 0.000 1.091 54 T CA 0.504 62.592 62.100 -0.020 0.000 1.128 54 T CB 0.070 68.922 68.868 -0.026 0.000 0.891 54 T HN 0.163 nan 8.240 nan 0.000 0.492 55 A N 0.705 123.515 122.820 -0.017 0.000 3.218 55 A HA 0.752 5.071 4.320 -0.000 0.000 0.321 55 A C 1.177 178.751 177.584 -0.016 0.000 1.012 55 A CA -0.184 51.844 52.037 -0.015 0.000 0.948 55 A CB -0.721 18.271 19.000 -0.014 0.000 1.050 55 A HN 1.008 nan 8.150 nan 0.000 0.492 56 G N -0.097 108.691 108.800 -0.020 0.000 2.594 56 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.297 56 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.297 56 G C 1.112 175.991 174.900 -0.035 0.000 1.273 56 G CA 0.440 45.524 45.100 -0.026 0.000 0.974 56 G HN 1.055 nan 8.290 nan 0.000 0.552 57 C N -0.078 119.191 119.300 -0.052 0.000 2.500 57 C HA 0.226 4.686 4.460 -0.000 0.000 0.273 57 C C 3.032 177.979 174.990 -0.071 0.000 1.428 57 C CA 1.392 60.359 59.018 -0.085 0.000 1.766 57 C CB -1.366 26.293 27.740 -0.135 0.000 1.817 57 C HN 0.801 nan 8.230 nan 0.000 0.543 58 T N 1.716 116.249 114.554 -0.034 0.000 2.867 58 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 58 T C 1.912 176.627 174.700 0.025 0.000 1.057 58 T CA 1.921 64.019 62.100 -0.004 0.000 1.136 58 T CB -0.239 68.631 68.868 0.003 0.000 0.874 58 T HN 0.769 nan 8.240 nan 0.000 0.466 59 S N 1.146 116.857 115.700 0.018 0.000 2.607 59 S HA 0.289 4.758 4.470 -0.000 0.000 0.224 59 S C 2.109 176.774 174.600 0.108 0.000 0.969 59 S CA 0.383 58.605 58.200 0.037 0.000 0.927 59 S CB -0.217 62.983 63.200 0.001 0.000 0.772 59 S HN 0.453 nan 8.310 nan 0.000 0.533 60 A N 1.504 124.387 122.820 0.104 0.000 2.168 60 A HA 0.489 4.809 4.320 -0.000 0.000 0.215 60 A C 1.622 179.394 177.584 0.314 0.000 1.152 60 A CA 0.683 52.822 52.037 0.170 0.000 0.716 60 A CB -1.287 17.729 19.000 0.026 0.000 0.794 60 A HN 1.332 nan 8.150 nan 0.000 0.465 61 G N -0.908 108.077 108.800 0.309 0.000 2.598 61 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.244 61 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.244 61 G C -2.655 172.433 174.900 0.314 0.000 1.302 61 G CA -0.182 45.124 45.100 0.344 0.000 0.903 61 G HN 0.480 nan 8.290 nan 0.000 0.575 62 P HA 0.349 nan 4.420 nan 0.000 0.282 62 P C -0.043 177.200 177.300 -0.095 0.000 1.287 62 P CA -0.529 62.578 63.100 0.011 0.000 0.792 62 P CB 0.168 31.802 31.700 -0.110 0.000 1.163 63 H N -1.034 117.774 119.070 -0.436 0.000 2.972 63 H HA -0.003 4.553 4.556 -0.000 0.000 0.343 63 H C 0.008 175.165 175.328 -0.286 0.000 1.054 63 H CA -0.590 55.163 56.048 -0.492 0.000 1.412 63 H CB -0.069 29.480 29.762 -0.354 0.000 1.385 63 H HN 0.290 nan 8.280 nan 0.000 0.600 64 F N 3.579 123.415 119.950 -0.191 0.000 2.557 64 F HA -0.010 4.517 4.527 -0.000 0.000 0.384 64 F C 0.194 175.872 175.800 -0.204 0.000 1.057 64 F CA -0.474 57.398 58.000 -0.212 0.000 1.169 64 F CB -0.097 38.800 39.000 -0.172 0.000 1.070 64 F HN 0.494 nan 8.300 nan 0.000 0.554 65 N N 7.744 126.102 118.700 -0.571 0.000 2.673 65 N HA 0.328 5.068 4.740 -0.000 0.000 0.265 65 N C -2.258 172.969 175.510 -0.472 0.000 1.709 65 N CA -1.463 51.270 53.050 -0.527 0.000 0.792 65 N CB 0.501 38.686 38.487 -0.503 0.000 1.286 65 N HN 0.205 nan 8.380 nan 0.000 0.506 66 P HA -0.011 nan 4.420 nan 0.000 0.223 66 P C 0.975 178.160 177.300 -0.191 0.000 1.151 66 P CA 0.756 63.645 63.100 -0.352 0.000 0.787 66 P CB 0.526 32.012 31.700 -0.356 0.000 0.788 67 L N -1.448 119.648 121.223 -0.212 0.000 2.592 67 L HA 0.155 4.495 4.340 -0.000 0.000 0.227 67 L C 0.824 177.655 176.870 -0.065 0.000 1.127 67 L CA 0.038 54.820 54.840 -0.096 0.000 0.884 67 L CB -0.505 41.508 42.059 -0.077 0.000 1.065 67 L HN -0.096 nan 8.230 nan 0.000 0.457 68 S N 0.721 116.371 115.700 -0.083 0.000 3.628 68 S HA -0.172 4.298 4.470 -0.000 0.000 0.373 68 S C 0.438 175.036 174.600 -0.003 0.000 0.968 68 S CA 0.486 58.659 58.200 -0.045 0.000 1.215 68 S CB -0.699 62.483 63.200 -0.031 0.000 0.912 68 S HN 0.483 nan 8.310 nan 0.000 0.495 69 R N 0.413 120.934 120.500 0.035 0.000 2.875 69 R HA 0.533 4.873 4.340 -0.000 0.000 0.251 69 R C 0.072 176.450 176.300 0.130 0.000 1.123 69 R CA -1.096 55.036 56.100 0.053 0.000 1.064 69 R CB 0.718 31.024 30.300 0.010 0.000 1.205 69 R HN 0.246 nan 8.270 nan 0.000 0.503 70 K N 0.733 121.145 120.400 0.020 0.000 2.168 70 K HA 0.057 4.377 4.320 -0.000 0.000 0.258 70 K C -0.141 176.233 176.600 -0.377 0.000 1.010 70 K CA -0.315 55.952 56.287 -0.034 0.000 0.929 70 K CB 0.407 32.885 32.500 -0.038 0.000 0.998 70 K HN 0.455 nan 8.250 nan 0.000 0.479 71 H N -0.486 118.192 119.070 -0.654 0.000 2.815 71 H HA 0.270 4.826 4.556 -0.000 0.000 0.350 71 H C 0.061 175.174 175.328 -0.358 0.000 1.080 71 H CA 1.078 56.616 56.048 -0.850 0.000 1.433 71 H CB 0.634 30.164 29.762 -0.387 0.000 1.432 71 H HN 0.666 nan 8.280 nan 0.000 0.592 72 G N 1.642 109.877 108.800 -0.942 0.000 2.682 72 G HA2 0.485 4.445 3.960 -0.000 0.000 0.303 72 G HA3 0.485 4.445 3.960 -0.000 0.000 0.303 72 G C -0.402 174.159 174.900 -0.566 0.000 1.341 72 G CA -0.536 44.220 45.100 -0.573 0.000 0.784 72 G HN 0.899 nan 8.290 nan 0.000 0.497 73 G N -0.866 107.782 108.800 -0.253 0.000 2.562 73 G HA2 0.523 4.483 3.960 -0.000 0.000 0.275 73 G HA3 0.523 4.483 3.960 -0.000 0.000 0.275 73 G C -1.130 173.714 174.900 -0.093 0.000 1.196 73 G CA -0.859 44.164 45.100 -0.129 0.000 0.908 73 G HN 0.325 nan 8.290 nan 0.000 0.524 74 P HA -0.050 nan 4.420 nan 0.000 0.219 74 P C 1.243 178.538 177.300 -0.008 0.000 1.146 74 P CA 1.092 64.191 63.100 -0.002 0.000 0.808 74 P CB 0.289 32.011 31.700 0.038 0.000 0.779 75 K N -0.813 119.579 120.400 -0.014 0.000 2.374 75 K HA 0.136 4.456 4.320 -0.000 0.000 0.196 75 K C 0.066 176.652 176.600 -0.024 0.000 1.023 75 K CA 0.049 56.330 56.287 -0.010 0.000 1.103 75 K CB -0.236 32.262 32.500 -0.003 0.000 0.848 75 K HN 0.206 nan 8.250 nan 0.000 0.528 76 D N 1.431 121.804 120.400 -0.046 0.000 2.341 76 D HA -0.012 4.628 4.640 -0.000 0.000 0.245 76 D C 1.234 177.504 176.300 -0.050 0.000 1.106 76 D CA 0.032 53.999 54.000 -0.056 0.000 0.905 76 D CB 1.349 42.095 40.800 -0.091 0.000 1.202 76 D HN 0.091 nan 8.370 nan 0.000 0.426 77 E N 1.392 121.567 120.200 -0.041 0.000 2.051 77 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 77 E C 0.084 176.659 176.600 -0.042 0.000 0.991 77 E CA 0.872 57.253 56.400 -0.032 0.000 0.799 77 E CB 0.293 29.978 29.700 -0.025 0.000 0.748 77 E HN 0.489 nan 8.360 nan 0.000 0.449 78 E N 0.044 120.209 120.200 -0.059 0.000 2.134 78 E HA 0.240 4.589 4.350 -0.000 0.000 0.278 78 E C -0.914 175.610 176.600 -0.128 0.000 0.959 78 E CA -0.601 55.754 56.400 -0.075 0.000 0.783 78 E CB 0.673 30.334 29.700 -0.066 0.000 1.095 78 E HN 0.165 nan 8.360 nan 0.000 0.399 79 R N 1.805 122.224 120.500 -0.135 0.000 2.712 79 R HA 0.329 4.669 4.340 -0.000 0.000 0.272 79 R C -1.305 174.915 176.300 -0.134 0.000 1.032 79 R CA -0.811 55.160 56.100 -0.216 0.000 0.874 79 R CB 0.359 30.548 30.300 -0.185 0.000 1.256 79 R HN 0.444 nan 8.270 nan 0.000 0.468 80 H N 0.075 119.080 119.070 -0.108 0.000 2.732 80 H HA 0.103 4.659 4.556 -0.000 0.000 0.351 80 H C 0.867 176.090 175.328 -0.175 0.000 1.090 80 H CA -0.438 55.532 56.048 -0.130 0.000 1.431 80 H CB 1.458 31.205 29.762 -0.025 0.000 1.447 80 H HN 0.297 nan 8.280 nan 0.000 0.582 81 V N 3.072 122.869 119.914 -0.194 0.000 2.380 81 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 81 V C 2.304 178.379 176.094 -0.033 0.000 1.063 81 V CA 2.354 64.507 62.300 -0.247 0.000 1.055 81 V CB -0.672 30.774 31.823 -0.627 0.000 0.657 81 V HN 1.083 nan 8.190 nan 0.000 0.455 82 G N -0.798 108.019 108.800 0.029 0.000 2.848 82 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.208 82 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.208 82 G C 0.248 175.185 174.900 0.062 0.000 1.152 82 G CA -0.046 45.112 45.100 0.097 0.000 0.789 82 G HN 0.463 nan 8.290 nan 0.000 0.531 83 D N 0.814 121.255 120.400 0.068 0.000 2.367 83 D HA 0.161 4.801 4.640 -0.000 0.000 0.255 83 D C 1.055 177.419 176.300 0.108 0.000 1.300 83 D CA 0.092 54.153 54.000 0.102 0.000 0.959 83 D CB 1.061 41.834 40.800 -0.044 0.000 1.064 83 D HN 0.133 nan 8.370 nan 0.000 0.509 84 L N 1.405 122.717 121.223 0.148 0.000 2.700 84 L HA 0.229 4.569 4.340 -0.000 0.000 0.234 84 L C 1.560 178.524 176.870 0.157 0.000 1.156 84 L CA -0.239 54.687 54.840 0.143 0.000 0.946 84 L CB -0.253 41.905 42.059 0.165 0.000 1.216 84 L HN 0.546 nan 8.230 nan 0.000 0.493 85 G N 0.959 109.839 108.800 0.133 0.000 2.514 85 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.265 85 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.265 85 G C -0.224 174.731 174.900 0.092 0.000 1.150 85 G CA -0.397 44.770 45.100 0.112 0.000 0.959 85 G HN 0.297 nan 8.290 nan 0.000 0.556 86 N N 0.011 118.758 118.700 0.079 0.000 2.240 86 N HA 0.623 5.363 4.740 -0.000 0.000 0.302 86 N C 0.039 175.552 175.510 0.005 0.000 1.106 86 N CA 0.254 53.339 53.050 0.060 0.000 0.778 86 N CB 2.337 40.851 38.487 0.046 0.000 1.431 86 N HN 1.244 nan 8.380 nan 0.000 0.479 87 V N -1.323 118.565 119.914 -0.043 0.000 2.975 87 V HA 0.721 4.841 4.120 -0.000 0.000 0.318 87 V C 0.092 176.173 176.094 -0.022 0.000 1.077 87 V CA -0.390 61.827 62.300 -0.139 0.000 1.000 87 V CB 1.627 33.210 31.823 -0.400 0.000 1.066 87 V HN 0.550 nan 8.190 nan 0.000 0.452 88 T N 2.806 117.341 114.554 -0.032 0.000 2.786 88 T HA 0.749 5.099 4.350 -0.000 0.000 0.283 88 T C 0.007 174.721 174.700 0.024 0.000 0.992 88 T CA 0.120 62.228 62.100 0.013 0.000 0.954 88 T CB 1.118 69.983 68.868 -0.006 0.000 0.934 88 T HN 1.307 nan 8.240 nan 0.000 0.440 89 A N 3.505 126.379 122.820 0.089 0.000 2.309 89 A HA 0.623 4.943 4.320 -0.000 0.000 0.298 89 A C 0.416 178.025 177.584 0.042 0.000 1.165 89 A CA -0.834 51.241 52.037 0.063 0.000 0.821 89 A CB 0.265 19.333 19.000 0.113 0.000 1.102 89 A HN 0.872 nan 8.150 nan 0.000 0.500 90 D N 1.126 121.537 120.400 0.018 0.000 2.425 90 D HA 0.066 4.706 4.640 -0.000 0.000 0.274 90 D C 1.070 177.381 176.300 0.017 0.000 1.242 90 D CA -0.136 53.872 54.000 0.013 0.000 1.060 90 D CB 0.315 41.117 40.800 0.003 0.000 1.112 90 D HN 0.496 nan 8.370 nan 0.000 0.561 91 K N -1.008 119.399 120.400 0.011 0.000 2.365 91 K HA -0.100 4.220 4.320 -0.000 0.000 0.199 91 K C -0.020 176.586 176.600 0.011 0.000 1.045 91 K CA 0.828 57.123 56.287 0.012 0.000 0.962 91 K CB -0.077 32.427 32.500 0.008 0.000 0.759 91 K HN 0.255 nan 8.250 nan 0.000 0.469 92 D N 0.656 121.060 120.400 0.007 0.000 2.358 92 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 92 D C 0.131 176.433 176.300 0.003 0.000 1.123 92 D CA 0.695 54.697 54.000 0.004 0.000 0.833 92 D CB 0.778 41.579 40.800 0.001 0.000 0.946 92 D HN 0.326 nan 8.370 nan 0.000 0.505 93 A N -0.452 122.373 122.820 0.008 0.000 2.905 93 A HA -0.193 4.127 4.320 -0.000 0.000 0.260 93 A C 0.169 177.746 177.584 -0.013 0.000 1.398 93 A CA 0.501 52.541 52.037 0.006 0.000 0.840 93 A CB -2.041 16.961 19.000 0.002 0.000 1.059 93 A HN 0.156 nan 8.150 nan 0.000 0.647 94 V N -0.788 119.119 119.914 -0.012 0.000 2.495 94 V HA 0.767 4.887 4.120 -0.000 0.000 0.298 94 V C 0.481 176.558 176.094 -0.029 0.000 1.031 94 V CA -0.263 62.022 62.300 -0.026 0.000 0.871 94 V CB 1.817 33.628 31.823 -0.020 0.000 0.988 94 V HN 1.488 nan 8.190 nan 0.000 0.432 95 A N 3.022 125.809 122.820 -0.054 0.000 2.256 95 A HA 0.619 4.939 4.320 -0.000 0.000 0.317 95 A C -0.455 177.079 177.584 -0.084 0.000 1.318 95 A CA -0.599 51.395 52.037 -0.071 0.000 0.894 95 A CB 0.184 19.120 19.000 -0.106 0.000 1.165 95 A HN 0.772 nan 8.150 nan 0.000 0.525 96 D N 2.287 122.651 120.400 -0.060 0.000 2.317 96 D HA 0.319 4.959 4.640 -0.000 0.000 0.252 96 D C -0.248 176.009 176.300 -0.072 0.000 1.174 96 D CA 0.298 54.269 54.000 -0.047 0.000 0.866 96 D CB 1.681 42.470 40.800 -0.018 0.000 1.127 96 D HN 0.183 nan 8.370 nan 0.000 0.467 97 V N 1.984 121.847 119.914 -0.085 0.000 2.407 97 V HA 0.378 4.497 4.120 -0.000 0.000 0.278 97 V C 0.372 176.464 176.094 -0.003 0.000 1.037 97 V CA -0.273 61.949 62.300 -0.129 0.000 0.900 97 V CB 1.570 33.236 31.823 -0.262 0.000 0.983 97 V HN 0.486 nan 8.190 nan 0.000 0.459 98 S N 5.950 121.648 115.700 -0.004 0.000 2.673 98 S HA 0.704 5.174 4.470 -0.000 0.000 0.256 98 S C -1.044 173.582 174.600 0.042 0.000 1.141 98 S CA -0.377 57.855 58.200 0.052 0.000 1.109 98 S CB 0.231 63.446 63.200 0.024 0.000 1.101 98 S HN 0.562 nan 8.310 nan 0.000 0.471 99 I N 2.915 123.534 120.570 0.082 0.000 2.769 99 I HA 0.540 4.710 4.170 -0.000 0.000 0.298 99 I C -0.542 175.640 176.117 0.108 0.000 1.128 99 I CA -0.665 60.690 61.300 0.091 0.000 1.031 99 I CB 2.419 40.498 38.000 0.132 0.000 1.235 99 I HN 0.533 nan 8.210 nan 0.000 0.423 100 E N 3.649 123.904 120.200 0.092 0.000 2.256 100 E HA 0.483 4.833 4.350 -0.000 0.000 0.268 100 E C -2.000 174.657 176.600 0.096 0.000 0.877 100 E CA -0.510 55.948 56.400 0.097 0.000 0.757 100 E CB 2.498 32.237 29.700 0.066 0.000 1.183 100 E HN 0.625 nan 8.360 nan 0.000 0.418 101 D N 1.495 121.964 120.400 0.115 0.000 2.947 101 D HA 0.303 4.943 4.640 -0.000 0.000 0.224 101 D C -0.761 175.603 176.300 0.107 0.000 1.230 101 D CA -0.418 53.647 54.000 0.107 0.000 0.871 101 D CB 2.012 42.889 40.800 0.128 0.000 1.671 101 D HN 0.214 nan 8.370 nan 0.000 0.507 102 S N 1.231 116.984 115.700 0.088 0.000 2.578 102 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 102 S C 1.273 175.931 174.600 0.097 0.000 0.994 102 S CA -0.272 57.978 58.200 0.084 0.000 0.956 102 S CB 0.654 63.890 63.200 0.061 0.000 0.870 102 S HN 0.395 nan 8.310 nan 0.000 0.494 103 V N 2.332 122.312 119.914 0.110 0.000 2.426 103 V HA 0.164 4.283 4.120 -0.000 0.000 0.242 103 V C 1.172 177.386 176.094 0.201 0.000 1.036 103 V CA 0.538 62.927 62.300 0.148 0.000 1.044 103 V CB -0.394 31.485 31.823 0.094 0.000 0.688 103 V HN 0.578 nan 8.190 nan 0.000 0.462 104 I N -1.075 119.591 120.570 0.159 0.000 3.194 104 I HA 0.461 4.631 4.170 -0.000 0.000 0.283 104 I C 0.164 176.381 176.117 0.167 0.000 1.199 104 I CA 0.495 61.902 61.300 0.178 0.000 1.328 104 I CB 0.748 38.844 38.000 0.159 0.000 1.404 104 I HN 0.157 nan 8.210 nan 0.000 0.618 105 S N 2.250 118.039 115.700 0.148 0.000 2.588 105 S HA 0.512 4.982 4.470 -0.000 0.000 0.269 105 S C -0.274 174.359 174.600 0.055 0.000 1.157 105 S CA -0.895 57.369 58.200 0.105 0.000 0.824 105 S CB 1.507 64.766 63.200 0.099 0.000 1.126 105 S HN 0.691 nan 8.310 nan 0.000 0.464 106 L N 1.943 123.189 121.223 0.040 0.000 2.791 106 L HA 0.445 4.785 4.340 -0.000 0.000 0.239 106 L C 0.139 177.011 176.870 0.003 0.000 1.203 106 L CA 0.026 54.865 54.840 -0.003 0.000 1.002 106 L CB 0.232 42.299 42.059 0.013 0.000 1.295 106 L HN 0.398 nan 8.230 nan 0.000 0.504 107 S N -1.255 114.457 115.700 0.021 0.000 2.596 107 S HA 0.795 5.265 4.470 -0.000 0.000 0.270 107 S C -0.011 174.608 174.600 0.032 0.000 1.155 107 S CA 0.066 58.277 58.200 0.019 0.000 0.827 107 S CB 2.136 65.346 63.200 0.017 0.000 1.130 107 S HN 0.480 nan 8.310 nan 0.000 0.467 108 G N 1.789 110.604 108.800 0.025 0.000 2.632 108 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.224 108 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.224 108 G C -0.209 174.730 174.900 0.066 0.000 1.341 108 G CA 0.582 45.696 45.100 0.024 0.000 0.880 108 G HN 0.709 nan 8.290 nan 0.000 0.566 109 D N -0.471 119.966 120.400 0.062 0.000 2.277 109 D HA 0.116 4.756 4.640 -0.000 0.000 0.208 109 D C 1.579 178.118 176.300 0.398 0.000 0.962 109 D CA 1.266 55.366 54.000 0.166 0.000 0.865 109 D CB -0.058 40.810 40.800 0.113 0.000 0.939 109 D HN 0.593 nan 8.370 nan 0.000 0.510 110 H N -0.686 118.468 119.070 0.140 0.000 2.507 110 H HA 0.237 4.793 4.556 -0.000 0.000 0.294 110 H C 0.025 175.490 175.328 0.227 0.000 1.064 110 H CA -0.913 55.273 56.048 0.230 0.000 1.138 110 H CB 0.162 29.990 29.762 0.109 0.000 1.515 110 H HN 0.117 nan 8.280 nan 0.000 0.547 111 C N 2.394 121.833 119.300 0.233 0.000 2.634 111 C HA 0.037 4.496 4.460 -0.000 0.000 0.418 111 C C 2.032 176.982 174.990 -0.066 0.000 1.373 111 C CA -0.249 58.807 59.018 0.064 0.000 1.756 111 C CB -1.283 26.463 27.740 0.011 0.000 2.589 111 C HN 0.710 nan 8.230 nan 0.000 0.602 112 I N 5.156 125.648 120.570 -0.129 0.000 3.956 112 I HA 0.311 4.481 4.170 -0.000 0.000 0.333 112 I C 0.424 176.355 176.117 -0.311 0.000 1.302 112 I CA -0.166 60.969 61.300 -0.275 0.000 1.122 112 I CB -0.431 37.429 38.000 -0.233 0.000 1.013 112 I HN 0.391 nan 8.210 nan 0.000 0.405 113 I N 3.798 124.223 120.570 -0.243 0.000 2.683 113 I HA 0.095 4.265 4.170 -0.000 0.000 0.286 113 I C 1.490 177.495 176.117 -0.187 0.000 1.175 113 I CA 1.471 62.643 61.300 -0.213 0.000 1.429 113 I CB -0.057 37.859 38.000 -0.140 0.000 1.371 113 I HN 0.617 nan 8.210 nan 0.000 0.569 114 G N 6.075 114.776 108.800 -0.165 0.000 2.175 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 114 G C 0.500 175.316 174.900 -0.140 0.000 0.982 114 G CA -0.217 44.809 45.100 -0.124 0.000 0.641 114 G HN 0.607 nan 8.290 nan 0.000 0.527 115 R N -0.501 119.876 120.500 -0.205 0.000 2.843 115 R HA 0.719 5.059 4.340 -0.000 0.000 0.232 115 R C -0.576 175.645 176.300 -0.132 0.000 1.305 115 R CA -0.342 55.633 56.100 -0.208 0.000 1.096 115 R CB 0.623 30.694 30.300 -0.381 0.000 1.455 115 R HN 0.107 nan 8.270 nan 0.000 0.520 116 T N 1.700 116.208 114.554 -0.078 0.000 2.779 116 T HA 0.280 4.630 4.350 -0.000 0.000 0.280 116 T C -0.876 173.819 174.700 -0.008 0.000 0.987 116 T CA -0.608 61.472 62.100 -0.033 0.000 0.966 116 T CB 1.088 69.953 68.868 -0.006 0.000 0.933 116 T HN 0.133 nan 8.240 nan 0.000 0.442 117 L N 5.307 126.515 121.223 -0.025 0.000 2.305 117 L HA 0.655 4.995 4.340 -0.000 0.000 0.281 117 L C -0.904 175.941 176.870 -0.042 0.000 1.085 117 L CA -0.088 54.726 54.840 -0.043 0.000 0.813 117 L CB 0.732 42.787 42.059 -0.007 0.000 1.157 117 L HN 0.438 nan 8.230 nan 0.000 0.436 118 V N 5.691 125.586 119.914 -0.031 0.000 2.638 118 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 118 V C -0.623 175.514 176.094 0.070 0.000 1.052 118 V CA -0.823 61.449 62.300 -0.046 0.000 0.885 118 V CB 1.917 33.611 31.823 -0.214 0.000 0.999 118 V HN 0.561 nan 8.190 nan 0.000 0.424 119 V N 4.959 124.916 119.914 0.073 0.000 2.435 119 V HA 0.568 4.688 4.120 -0.000 0.000 0.290 119 V C -0.211 175.932 176.094 0.081 0.000 1.030 119 V CA -0.125 62.300 62.300 0.209 0.000 0.881 119 V CB 1.233 33.171 31.823 0.191 0.000 0.983 119 V HN 0.915 nan 8.190 nan 0.000 0.445 120 H N 3.595 122.784 119.070 0.199 0.000 2.523 120 H HA 0.285 4.841 4.556 -0.000 0.000 0.345 120 H C 0.616 176.113 175.328 0.282 0.000 1.261 120 H CA 0.037 56.215 56.048 0.218 0.000 1.343 120 H CB 1.852 31.774 29.762 0.266 0.000 1.650 120 H HN 0.827 nan 8.280 nan 0.000 0.591 121 E N 0.788 121.205 120.200 0.362 0.000 2.106 121 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 121 E C -0.296 176.467 176.600 0.271 0.000 0.984 121 E CA 1.093 57.675 56.400 0.303 0.000 0.806 121 E CB 0.406 30.219 29.700 0.188 0.000 0.750 121 E HN 0.401 nan 8.360 nan 0.000 0.458 122 K N -0.776 119.743 120.400 0.198 0.000 2.349 122 K HA 0.567 4.887 4.320 -0.000 0.000 0.243 122 K C -1.049 175.568 176.600 0.027 0.000 1.058 122 K CA -0.663 55.649 56.287 0.041 0.000 0.871 122 K CB 1.566 34.099 32.500 0.056 0.000 1.337 122 K HN -0.000 nan 8.250 nan 0.000 0.469 123 A N 1.347 124.154 122.820 -0.023 0.000 2.440 123 A HA 0.043 4.363 4.320 -0.000 0.000 0.251 123 A C -0.309 177.315 177.584 0.066 0.000 1.089 123 A CA 0.038 52.081 52.037 0.008 0.000 0.779 123 A CB -0.011 18.982 19.000 -0.012 0.000 1.022 123 A HN 0.628 nan 8.150 nan 0.000 0.492 124 D N 1.713 122.179 120.400 0.110 0.000 2.383 124 D HA 0.087 4.727 4.640 -0.000 0.000 0.252 124 D C 0.370 176.756 176.300 0.143 0.000 1.166 124 D CA -0.083 54.022 54.000 0.176 0.000 0.879 124 D CB 0.942 41.920 40.800 0.297 0.000 1.164 124 D HN 0.551 nan 8.370 nan 0.000 0.462 125 D N 3.864 124.342 120.400 0.130 0.000 2.336 125 D HA -0.059 4.581 4.640 -0.000 0.000 0.229 125 D C 1.213 177.580 176.300 0.111 0.000 1.061 125 D CA -0.129 53.928 54.000 0.095 0.000 0.875 125 D CB -0.540 40.297 40.800 0.062 0.000 0.904 125 D HN 0.562 nan 8.370 nan 0.000 0.525 126 L N -1.312 120.019 121.223 0.180 0.000 4.232 126 L HA -0.244 4.096 4.340 -0.000 0.000 0.415 126 L C 1.334 178.225 176.870 0.035 0.000 1.168 126 L CA 0.247 55.138 54.840 0.084 0.000 0.966 126 L CB -2.126 39.949 42.059 0.026 0.000 2.052 126 L HN 0.444 nan 8.230 nan 0.000 0.887 127 G N -0.841 108.071 108.800 0.187 0.000 2.148 127 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 127 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 127 G C 0.659 175.588 174.900 0.049 0.000 0.981 127 G CA 0.594 45.780 45.100 0.143 0.000 0.670 127 G HN 0.369 nan 8.290 nan 0.000 0.528 128 K N 0.368 120.794 120.400 0.042 0.000 2.397 128 K HA 0.277 4.597 4.320 -0.000 0.000 0.202 128 K C 2.053 178.666 176.600 0.021 0.000 1.022 128 K CA 0.504 56.803 56.287 0.020 0.000 1.141 128 K CB 0.595 33.102 32.500 0.012 0.000 0.857 128 K HN 0.370 nan 8.250 nan 0.000 0.514 129 G N 0.973 109.791 108.800 0.029 0.000 2.679 129 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.212 129 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.212 129 G C 0.996 175.904 174.900 0.013 0.000 1.137 129 G CA 0.432 45.545 45.100 0.021 0.000 0.787 129 G HN 0.374 nan 8.290 nan 0.000 0.534 130 G N -0.081 108.726 108.800 0.011 0.000 2.198 130 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 130 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 130 G C 0.002 174.905 174.900 0.005 0.000 1.025 130 G CA 0.595 45.699 45.100 0.007 0.000 0.769 130 G HN 1.147 nan 8.290 nan 0.000 0.507 131 N N -2.024 116.679 118.700 0.005 0.000 2.647 131 N HA 0.496 5.236 4.740 -0.000 0.000 0.266 131 N C 0.543 176.053 175.510 -0.001 0.000 1.373 131 N CA -0.333 52.718 53.050 0.002 0.000 0.807 131 N CB 0.698 39.185 38.487 0.001 0.000 1.513 131 N HN 0.052 nan 8.380 nan 0.000 0.505 132 E N -0.345 119.853 120.200 -0.003 0.000 2.085 132 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 132 E C 0.898 177.490 176.600 -0.014 0.000 0.994 132 E CA 1.401 57.798 56.400 -0.006 0.000 0.801 132 E CB 0.083 29.779 29.700 -0.006 0.000 0.743 132 E HN 0.666 nan 8.360 nan 0.000 0.453 133 E N 0.301 120.489 120.200 -0.019 0.000 2.153 133 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 133 E C 1.933 178.501 176.600 -0.053 0.000 0.988 133 E CA 1.271 57.649 56.400 -0.038 0.000 0.811 133 E CB -0.400 29.281 29.700 -0.032 0.000 0.746 133 E HN 0.157 nan 8.360 nan 0.000 0.466 134 S N -0.922 114.764 115.700 -0.023 0.000 2.383 134 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 134 S C 1.936 176.549 174.600 0.022 0.000 1.030 134 S CA 2.056 60.254 58.200 -0.003 0.000 1.002 134 S CB -0.711 62.504 63.200 0.024 0.000 0.829 134 S HN 0.597 nan 8.310 nan 0.000 0.467 135 T N -2.016 112.548 114.554 0.017 0.000 3.148 135 T HA 0.248 4.598 4.350 -0.000 0.000 0.253 135 T C 1.318 176.048 174.700 0.049 0.000 1.134 135 T CA 0.358 62.482 62.100 0.039 0.000 1.051 135 T CB -0.016 68.863 68.868 0.019 0.000 0.959 135 T HN 0.422 nan 8.240 nan 0.000 0.525 136 K N 0.815 121.199 120.400 -0.026 0.000 2.309 136 K HA 0.139 4.459 4.320 -0.000 0.000 0.210 136 K C 2.222 178.656 176.600 -0.278 0.000 1.114 136 K CA 1.037 57.294 56.287 -0.050 0.000 0.912 136 K CB 0.378 32.828 32.500 -0.084 0.000 1.198 136 K HN 0.402 nan 8.250 nan 0.000 0.471 137 T N -3.221 111.077 114.554 -0.427 0.000 3.003 137 T HA 0.238 4.588 4.350 -0.000 0.000 0.261 137 T C 1.256 175.560 174.700 -0.659 0.000 1.003 137 T CA 0.407 62.119 62.100 -0.646 0.000 0.917 137 T CB 1.034 69.684 68.868 -0.362 0.000 1.084 137 T HN 0.334 nan 8.240 nan 0.000 0.522 138 G N 2.660 111.109 108.800 -0.586 0.000 2.148 138 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 138 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 138 G C 0.430 175.293 174.900 -0.062 0.000 0.981 138 G CA 0.107 45.070 45.100 -0.229 0.000 0.670 138 G HN 0.610 nan 8.290 nan 0.000 0.528 139 N N -2.032 116.616 118.700 -0.087 0.000 2.693 139 N HA -0.290 4.450 4.740 -0.000 0.000 0.249 139 N C 1.449 176.966 175.510 0.012 0.000 1.119 139 N CA 1.539 54.574 53.050 -0.024 0.000 0.717 139 N CB -1.337 37.149 38.487 -0.001 0.000 1.071 139 N HN 1.570 nan 8.380 nan 0.000 0.555 140 A N -0.130 122.692 122.820 0.004 0.000 2.206 140 A HA 0.407 4.727 4.320 -0.000 0.000 0.211 140 A C 1.625 179.303 177.584 0.156 0.000 1.158 140 A CA 1.669 53.744 52.037 0.064 0.000 0.761 140 A CB -0.249 18.768 19.000 0.028 0.000 0.801 140 A HN 1.099 nan 8.150 nan 0.000 0.473 141 G N -0.698 108.188 108.800 0.143 0.000 2.539 141 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.256 141 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.256 141 G C 0.311 175.401 174.900 0.316 0.000 1.233 141 G CA -0.083 45.128 45.100 0.185 0.000 0.936 141 G HN 0.864 nan 8.290 nan 0.000 0.571 142 S N 0.714 116.544 115.700 0.217 0.000 2.576 142 S HA 0.392 4.862 4.470 -0.000 0.000 0.272 142 S C 0.886 175.534 174.600 0.080 0.000 1.352 142 S CA 0.013 58.301 58.200 0.147 0.000 1.021 142 S CB 0.376 63.625 63.200 0.083 0.000 0.887 142 S HN 0.621 nan 8.310 nan 0.000 0.542 143 R N 2.254 122.708 120.500 -0.076 0.000 2.210 143 R HA 0.245 4.585 4.340 -0.000 0.000 0.338 143 R C 0.546 176.767 176.300 -0.132 0.000 1.062 143 R CA -0.224 55.712 56.100 -0.272 0.000 0.902 143 R CB 0.190 30.316 30.300 -0.290 0.000 1.050 143 R HN 0.584 nan 8.270 nan 0.000 0.461 144 L N 1.443 122.604 121.223 -0.104 0.000 2.209 144 L HA 0.197 4.537 4.340 -0.000 0.000 0.207 144 L C 0.830 177.662 176.870 -0.063 0.000 1.094 144 L CA 0.557 55.364 54.840 -0.054 0.000 0.790 144 L CB 0.061 42.098 42.059 -0.036 0.000 0.932 144 L HN 0.642 nan 8.230 nan 0.000 0.447 145 A N -1.035 121.738 122.820 -0.078 0.000 2.604 145 A HA 0.618 4.938 4.320 -0.000 0.000 0.295 145 A C -1.161 176.384 177.584 -0.065 0.000 1.067 145 A CA -0.544 51.458 52.037 -0.058 0.000 0.683 145 A CB 1.238 20.216 19.000 -0.036 0.000 1.281 145 A HN 0.232 nan 8.150 nan 0.000 0.407 146 C N -0.952 118.316 119.300 -0.053 0.000 3.320 146 C HA 1.055 5.515 4.460 -0.000 0.000 0.335 146 C C 0.050 175.023 174.990 -0.028 0.000 1.430 146 C CA -0.081 58.907 59.018 -0.051 0.000 1.271 146 C CB 1.213 28.896 27.740 -0.095 0.000 1.609 146 C HN 2.497 nan 8.230 nan 0.000 0.457 147 G N -0.069 108.718 108.800 -0.020 0.000 2.703 147 G HA2 0.608 4.567 3.960 -0.000 0.000 0.294 147 G HA3 0.608 4.567 3.960 -0.000 0.000 0.294 147 G C -1.582 173.307 174.900 -0.018 0.000 1.451 147 G CA -0.471 44.621 45.100 -0.012 0.000 0.869 147 G HN 1.285 nan 8.290 nan 0.000 0.516 148 V N 1.779 121.679 119.914 -0.024 0.000 2.614 148 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 148 V C 0.615 176.677 176.094 -0.053 0.000 1.049 148 V CA -0.225 62.051 62.300 -0.041 0.000 1.038 148 V CB 1.140 32.942 31.823 -0.035 0.000 0.980 148 V HN 0.529 nan 8.190 nan 0.000 0.481 149 I N 4.417 124.925 120.570 -0.102 0.000 2.352 149 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 149 I C 0.900 176.934 176.117 -0.139 0.000 1.036 149 I CA 0.400 61.605 61.300 -0.158 0.000 1.336 149 I CB 0.813 38.606 38.000 -0.346 0.000 1.407 149 I HN 0.735 nan 8.210 nan 0.000 0.497 150 G N 6.704 115.449 108.800 -0.091 0.000 2.453 150 G HA2 0.639 4.599 3.960 -0.000 0.000 0.323 150 G HA3 0.639 4.599 3.960 -0.000 0.000 0.323 150 G C -0.380 174.487 174.900 -0.054 0.000 1.198 150 G CA -0.822 44.239 45.100 -0.065 0.000 0.959 150 G HN 0.477 nan 8.290 nan 0.000 0.482 151 I N 1.110 121.654 120.570 -0.043 0.000 2.683 151 I HA 0.265 4.434 4.170 -0.000 0.000 0.286 151 I C 0.923 177.038 176.117 -0.004 0.000 1.175 151 I CA 0.105 61.391 61.300 -0.024 0.000 1.429 151 I CB 0.871 38.860 38.000 -0.017 0.000 1.371 151 I HN 0.486 nan 8.210 nan 0.000 0.569 152 A N 6.300 129.128 122.820 0.014 0.000 2.330 152 A HA 0.470 4.790 4.320 -0.000 0.000 0.329 152 A C -0.268 177.335 177.584 0.032 0.000 1.135 152 A CA -0.586 51.466 52.037 0.024 0.000 0.817 152 A CB 1.489 20.510 19.000 0.035 0.000 1.269 152 A HN 0.763 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481