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_J 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 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N -0.077 114.503 114.554 0.043 0.000 3.010 2 T HA 0.287 4.638 4.350 0.000 0.000 0.252 2 T C 0.260 175.017 174.700 0.095 0.000 0.963 2 T CA 0.810 62.949 62.100 0.065 0.000 0.952 2 T CB -0.016 68.887 68.868 0.059 0.000 1.182 2 T HN 0.561 nan 8.240 nan 0.000 0.495 3 K N 0.998 121.449 120.400 0.085 0.000 2.371 3 K HA 0.836 5.156 4.320 0.000 0.000 0.251 3 K C -1.101 175.546 176.600 0.077 0.000 0.934 3 K CA -0.702 55.651 56.287 0.109 0.000 0.798 3 K CB 2.615 35.180 32.500 0.109 0.000 1.204 3 K HN 0.171 nan 8.250 nan 0.000 0.427 4 A N 1.319 124.208 122.820 0.115 0.000 2.530 4 A HA 0.876 5.196 4.320 0.000 0.000 0.288 4 A C -1.522 176.168 177.584 0.176 0.000 1.172 4 A CA -0.741 51.343 52.037 0.079 0.000 0.733 4 A CB 2.035 20.988 19.000 -0.080 0.000 1.320 4 A HN 0.417 nan 8.150 nan 0.000 0.419 5 V N -1.444 118.553 119.914 0.139 0.000 3.242 5 V HA 0.682 4.803 4.120 0.000 0.000 0.298 5 V C -1.701 174.464 176.094 0.119 0.000 1.352 5 V CA -0.022 62.349 62.300 0.118 0.000 1.052 5 V CB 1.935 33.765 31.823 0.011 0.000 1.101 5 V HN 1.913 nan 8.190 nan 0.000 0.446 6 C N 4.158 123.516 119.300 0.096 0.000 2.871 6 C HA 0.701 5.161 4.460 0.000 0.000 0.378 6 C C -1.224 173.785 174.990 0.031 0.000 1.052 6 C CA -0.333 58.734 59.018 0.082 0.000 1.250 6 C CB 0.588 28.435 27.740 0.179 0.000 1.689 6 C HN 0.853 nan 8.230 nan 0.000 0.506 7 V N 7.263 127.184 119.914 0.012 0.000 2.364 7 V HA 0.401 4.521 4.120 0.000 0.000 0.272 7 V C 0.091 176.186 176.094 0.001 0.000 1.036 7 V CA -0.164 62.136 62.300 -0.001 0.000 0.880 7 V CB 1.179 32.997 31.823 -0.008 0.000 0.991 7 V HN 0.736 nan 8.190 nan 0.000 0.460 8 L N 6.105 127.330 121.223 0.003 0.000 2.292 8 L HA 0.613 4.953 4.340 0.000 0.000 0.284 8 L C 0.145 177.008 176.870 -0.011 0.000 1.065 8 L CA -0.085 54.756 54.840 0.002 0.000 0.806 8 L CB 0.844 42.915 42.059 0.020 0.000 1.175 8 L HN 0.558 nan 8.230 nan 0.000 0.431 9 K N 1.488 121.877 120.400 -0.018 0.000 2.532 9 K HA 0.823 5.143 4.320 0.000 0.000 0.265 9 K C -0.640 175.943 176.600 -0.027 0.000 0.948 9 K CA -0.823 55.451 56.287 -0.021 0.000 0.842 9 K CB 2.754 35.243 32.500 -0.018 0.000 1.392 9 K HN 0.725 nan 8.250 nan 0.000 0.436 10 G N 0.048 108.832 108.800 -0.026 0.000 2.687 10 G HA2 0.176 4.136 3.960 0.000 0.000 0.291 10 G HA3 0.176 4.136 3.960 0.000 0.000 0.291 10 G C -0.401 174.487 174.900 -0.021 0.000 1.420 10 G CA -0.528 44.555 45.100 -0.028 0.000 0.796 10 G HN 0.497 nan 8.290 nan 0.000 0.485 11 D N -0.081 120.307 120.400 -0.019 0.000 2.116 11 D HA -0.041 4.599 4.640 0.000 0.000 0.193 11 D C 1.900 178.193 176.300 -0.011 0.000 0.998 11 D CA 1.774 55.766 54.000 -0.013 0.000 0.836 11 D CB -0.441 40.353 40.800 -0.010 0.000 0.951 11 D HN 0.505 nan 8.370 nan 0.000 0.449 12 G N 0.408 109.201 108.800 -0.012 0.000 2.504 12 G HA2 0.229 4.189 3.960 0.000 0.000 0.257 12 G HA3 0.229 4.189 3.960 0.000 0.000 0.257 12 G C -1.610 173.282 174.900 -0.013 0.000 1.451 12 G CA -0.379 44.715 45.100 -0.009 0.000 1.059 12 G HN 0.041 nan 8.290 nan 0.000 0.550 13 P HA 0.095 nan 4.420 nan 0.000 0.229 13 P C 0.336 177.621 177.300 -0.025 0.000 1.160 13 P CA 0.011 63.101 63.100 -0.016 0.000 0.777 13 P CB 0.080 31.771 31.700 -0.013 0.000 0.814 14 V N 2.379 122.274 119.914 -0.032 0.000 2.521 14 V HA 0.142 4.262 4.120 0.000 0.000 0.286 14 V C 0.482 176.555 176.094 -0.036 0.000 1.034 14 V CA 0.349 62.622 62.300 -0.045 0.000 1.045 14 V CB -0.231 31.556 31.823 -0.060 0.000 0.974 14 V HN 0.260 nan 8.190 nan 0.000 0.480 15 Q N 3.934 123.713 119.800 -0.035 0.000 2.522 15 Q HA 0.853 5.193 4.340 0.000 0.000 0.285 15 Q C -0.544 175.440 176.000 -0.027 0.000 0.982 15 Q CA -0.794 54.993 55.803 -0.027 0.000 0.805 15 Q CB 2.624 31.349 28.738 -0.022 0.000 1.457 15 Q HN 0.811 nan 8.270 nan 0.000 0.394 16 G N 0.496 109.284 108.800 -0.020 0.000 2.430 16 G HA2 0.516 4.476 3.960 0.000 0.000 0.300 16 G HA3 0.516 4.476 3.960 0.000 0.000 0.300 16 G C -1.872 173.014 174.900 -0.024 0.000 1.330 16 G CA -0.662 44.423 45.100 -0.024 0.000 0.813 16 G HN 0.402 nan 8.290 nan 0.000 0.487 17 I N 0.733 121.278 120.570 -0.043 0.000 2.498 17 I HA 0.543 4.713 4.170 0.000 0.000 0.290 17 I C -0.714 175.330 176.117 -0.121 0.000 1.032 17 I CA -1.267 59.993 61.300 -0.066 0.000 1.073 17 I CB 1.468 39.424 38.000 -0.074 0.000 1.251 17 I HN 0.270 nan 8.210 nan 0.000 0.426 18 I N 5.193 125.677 120.570 -0.142 0.000 2.466 18 I HA 0.349 4.519 4.170 0.000 0.000 0.289 18 I C -0.193 175.637 176.117 -0.478 0.000 1.026 18 I CA -0.648 60.472 61.300 -0.299 0.000 1.078 18 I CB 1.716 39.606 38.000 -0.183 0.000 1.249 18 I HN 0.525 nan 8.210 nan 0.000 0.429 19 N N 5.583 123.762 118.700 -0.867 0.000 2.492 19 N HA 0.675 5.415 4.740 0.000 0.000 0.289 19 N C -1.230 173.660 175.510 -1.035 0.000 1.133 19 N CA -0.269 52.192 53.050 -0.981 0.000 0.961 19 N CB 1.326 38.829 38.487 -1.640 0.000 1.186 19 N HN 0.231 nan 8.380 nan 0.000 0.493 20 F N -0.068 119.670 119.950 -0.354 0.000 2.563 20 F HA 0.476 5.003 4.527 0.000 0.000 0.316 20 F C 0.081 175.923 175.800 0.070 0.000 1.076 20 F CA -0.765 57.192 58.000 -0.071 0.000 0.921 20 F CB 1.981 40.968 39.000 -0.021 0.000 1.209 20 F HN 0.353 nan 8.300 nan 0.000 0.462 21 E N 1.920 122.367 120.200 0.412 0.000 2.304 21 E HA 0.279 4.629 4.350 0.000 0.000 0.277 21 E C -1.835 174.913 176.600 0.248 0.000 0.898 21 E CA -0.666 55.937 56.400 0.338 0.000 0.764 21 E CB 2.006 31.966 29.700 0.434 0.000 1.216 21 E HN 0.733 nan 8.360 nan 0.000 0.419 22 Q N 4.815 124.719 119.800 0.173 0.000 2.490 22 Q HA 0.228 4.568 4.340 0.000 0.000 0.255 22 Q C 0.083 176.138 176.000 0.092 0.000 0.997 22 Q CA -0.606 55.273 55.803 0.127 0.000 0.709 22 Q CB 0.866 29.670 28.738 0.110 0.000 1.255 22 Q HN 0.457 nan 8.270 nan 0.000 0.486 23 K N 1.502 121.950 120.400 0.079 0.000 2.147 23 K HA -0.098 4.222 4.320 0.000 0.000 0.205 23 K C 0.285 176.912 176.600 0.045 0.000 1.049 23 K CA 1.063 57.384 56.287 0.057 0.000 0.936 23 K CB 0.307 32.833 32.500 0.044 0.000 0.722 23 K HN 0.589 nan 8.250 nan 0.000 0.446 24 E N -0.311 119.915 120.200 0.044 0.000 2.266 24 E HA 0.190 4.540 4.350 0.000 0.000 0.268 24 E C 0.104 176.723 176.600 0.031 0.000 0.879 24 E CA -0.277 56.143 56.400 0.032 0.000 0.762 24 E CB 1.573 31.289 29.700 0.026 0.000 1.199 24 E HN -0.144 nan 8.360 nan 0.000 0.422 25 S N 2.985 118.698 115.700 0.023 0.000 2.422 25 S HA -0.275 4.195 4.470 0.000 0.000 0.248 25 S C 1.208 175.818 174.600 0.016 0.000 1.069 25 S CA 2.266 60.476 58.200 0.018 0.000 1.214 25 S CB -0.335 62.871 63.200 0.010 0.000 1.122 25 S HN 0.664 nan 8.310 nan 0.000 0.432 26 N N 1.084 119.790 118.700 0.010 0.000 2.275 26 N HA 0.277 5.017 4.740 0.000 0.000 0.236 26 N C 0.137 175.656 175.510 0.016 0.000 1.154 26 N CA 0.160 53.212 53.050 0.004 0.000 0.866 26 N CB 0.149 38.626 38.487 -0.018 0.000 1.093 26 N HN 0.342 nan 8.380 nan 0.000 0.515 27 G N 0.131 108.948 108.800 0.028 0.000 2.553 27 G HA2 0.327 4.287 3.960 0.000 0.000 0.278 27 G HA3 0.327 4.287 3.960 0.000 0.000 0.278 27 G C -2.458 172.475 174.900 0.054 0.000 1.349 27 G CA -0.818 44.304 45.100 0.036 0.000 1.037 27 G HN 0.130 nan 8.290 nan 0.000 0.508 28 P HA 0.320 nan 4.420 nan 0.000 0.272 28 P C -0.644 176.720 177.300 0.107 0.000 1.230 28 P CA -0.413 62.735 63.100 0.079 0.000 0.788 28 P CB 1.184 32.924 31.700 0.066 0.000 0.949 29 V N 2.771 122.770 119.914 0.140 0.000 2.417 29 V HA 0.265 4.385 4.120 0.000 0.000 0.291 29 V C 0.279 176.500 176.094 0.212 0.000 1.024 29 V CA -0.574 61.843 62.300 0.195 0.000 0.861 29 V CB 1.283 33.251 31.823 0.242 0.000 0.985 29 V HN 0.418 nan 8.190 nan 0.000 0.436 30 K N 3.471 124.020 120.400 0.247 0.000 2.258 30 K HA 0.625 4.946 4.320 0.000 0.000 0.284 30 K C -0.980 175.852 176.600 0.387 0.000 1.051 30 K CA -0.338 56.116 56.287 0.277 0.000 0.923 30 K CB 1.651 34.280 32.500 0.215 0.000 1.046 30 K HN 0.457 nan 8.250 nan 0.000 0.474 31 V N 4.308 124.387 119.914 0.275 0.000 2.444 31 V HA 0.553 4.674 4.120 0.000 0.000 0.294 31 V C -1.039 175.160 176.094 0.175 0.000 1.022 31 V CA -0.744 61.573 62.300 0.027 0.000 0.850 31 V CB 0.313 32.124 31.823 -0.019 0.000 0.992 31 V HN 0.937 nan 8.190 nan 0.000 0.426 32 W N 3.650 124.830 121.300 -0.200 0.000 3.146 32 W HA 0.916 5.576 4.660 -0.000 0.000 0.319 32 W C -0.191 176.252 176.519 -0.127 0.000 1.258 32 W CA -0.065 57.201 57.345 -0.131 0.000 1.189 32 W CB 1.139 30.549 29.460 -0.085 0.000 1.412 32 W HN 1.008 nan 8.180 nan 0.000 0.567 33 G N 0.421 109.199 108.800 -0.037 0.000 2.368 33 G HA2 0.454 4.414 3.960 0.000 0.000 0.269 33 G HA3 0.454 4.414 3.960 0.000 0.000 0.269 33 G C -1.571 173.303 174.900 -0.043 0.000 1.291 33 G CA -0.223 44.801 45.100 -0.127 0.000 0.903 33 G HN 1.243 nan 8.290 nan 0.000 0.483 34 S N -0.871 114.792 115.700 -0.062 0.000 2.546 34 S HA 0.737 5.208 4.470 0.000 0.000 0.272 34 S C -1.237 173.329 174.600 -0.056 0.000 1.140 34 S CA -0.628 57.543 58.200 -0.048 0.000 0.920 34 S CB 0.966 64.154 63.200 -0.020 0.000 1.083 34 S HN 0.759 nan 8.310 nan 0.000 0.476 35 I N 4.840 125.369 120.570 -0.068 0.000 2.466 35 I HA 0.460 4.631 4.170 0.000 0.000 0.289 35 I C -0.175 175.902 176.117 -0.066 0.000 1.026 35 I CA -0.764 60.498 61.300 -0.065 0.000 1.078 35 I CB 2.055 40.006 38.000 -0.080 0.000 1.249 35 I HN 0.623 nan 8.210 nan 0.000 0.429 36 K N 3.469 123.838 120.400 -0.053 0.000 2.258 36 K HA 0.814 5.135 4.320 0.000 0.000 0.236 36 K C 0.615 177.183 176.600 -0.054 0.000 1.008 36 K CA -0.395 55.863 56.287 -0.048 0.000 0.869 36 K CB 1.728 34.209 32.500 -0.032 0.000 1.171 36 K HN 0.721 nan 8.250 nan 0.000 0.447 37 G N 0.416 109.189 108.800 -0.045 0.000 2.147 37 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 37 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 37 G C -0.395 174.469 174.900 -0.060 0.000 1.005 37 G CA 0.162 45.237 45.100 -0.041 0.000 0.713 37 G HN 0.378 nan 8.290 nan 0.000 0.515 38 L N 0.839 122.009 121.223 -0.088 0.000 2.307 38 L HA 0.448 4.788 4.340 0.000 0.000 0.282 38 L C 1.219 178.081 176.870 -0.014 0.000 1.051 38 L CA -0.779 53.971 54.840 -0.150 0.000 0.804 38 L CB 1.436 43.301 42.059 -0.324 0.000 1.197 38 L HN 0.099 nan 8.230 nan 0.000 0.431 39 T N 2.838 117.440 114.554 0.081 0.000 2.849 39 T HA -0.095 4.255 4.350 0.000 0.000 0.289 39 T C 0.341 175.192 174.700 0.251 0.000 1.010 39 T CA 0.347 62.554 62.100 0.180 0.000 1.161 39 T CB -0.046 68.959 68.868 0.228 0.000 0.989 39 T HN 0.510 nan 8.240 nan 0.000 0.523 40 E N 1.961 122.235 120.200 0.124 0.000 2.452 40 E HA 0.315 4.666 4.350 0.000 0.000 0.261 40 E C 0.735 177.385 176.600 0.083 0.000 0.987 40 E CA 0.643 57.099 56.400 0.094 0.000 0.926 40 E CB 0.109 29.837 29.700 0.047 0.000 0.934 40 E HN 0.929 nan 8.360 nan 0.000 0.452 41 G N 2.461 111.303 108.800 0.070 0.000 2.362 41 G HA2 -0.157 3.803 3.960 0.000 0.000 0.517 41 G HA3 -0.157 3.803 3.960 0.000 0.000 0.517 41 G C -0.947 173.947 174.900 -0.010 0.000 1.256 41 G CA -0.557 44.546 45.100 0.005 0.000 1.027 41 G HN 0.546 nan 8.290 nan 0.000 0.491 42 L N 1.254 122.411 121.223 -0.110 0.000 2.371 42 L HA 0.563 4.904 4.340 0.000 0.000 0.272 42 L C 0.099 176.796 176.870 -0.289 0.000 1.124 42 L CA -0.614 54.169 54.840 -0.095 0.000 0.816 42 L CB 1.028 43.055 42.059 -0.054 0.000 1.129 42 L HN 0.572 nan 8.230 nan 0.000 0.448 43 H N 1.721 120.809 119.070 0.030 0.000 2.934 43 H HA 0.173 4.730 4.556 0.001 0.000 0.340 43 H C -0.004 175.372 175.328 0.081 0.000 1.008 43 H CA -0.664 55.425 56.048 0.068 0.000 1.317 43 H CB 1.950 31.747 29.762 0.059 0.000 1.670 43 H HN 0.773 nan 8.280 nan 0.000 0.516 44 G N 1.984 110.903 108.800 0.198 0.000 2.287 44 G HA2 0.079 4.039 3.960 0.000 0.000 0.235 44 G HA3 0.079 4.039 3.960 0.000 0.000 0.235 44 G C -0.826 174.062 174.900 -0.019 0.000 1.258 44 G CA 0.279 45.406 45.100 0.044 0.000 0.884 44 G HN 0.376 nan 8.290 nan 0.000 0.518 45 F N 2.806 122.374 119.950 -0.636 0.000 2.659 45 F HA 0.495 5.022 4.527 0.000 0.000 0.342 45 F C -0.382 175.133 175.800 -0.475 0.000 1.168 45 F CA -1.017 56.776 58.000 -0.345 0.000 1.003 45 F CB 1.256 40.184 39.000 -0.121 0.000 1.267 45 F HN 0.628 nan 8.300 nan 0.000 0.463 46 H N 2.774 121.803 119.070 -0.069 0.000 2.961 46 H HA 0.618 5.175 4.556 0.001 0.000 0.371 46 H C -1.219 174.067 175.328 -0.071 0.000 1.190 46 H CA -1.327 54.637 56.048 -0.140 0.000 1.138 46 H CB 2.076 31.621 29.762 -0.363 0.000 1.816 46 H HN 0.212 nan 8.280 nan 0.000 0.551 47 V N 3.224 123.173 119.914 0.059 0.000 2.408 47 V HA 0.087 4.208 4.120 0.000 0.000 0.267 47 V C 0.247 176.422 176.094 0.135 0.000 1.047 47 V CA -0.269 62.079 62.300 0.079 0.000 0.937 47 V CB -0.056 31.791 31.823 0.040 0.000 0.999 47 V HN 0.728 nan 8.190 nan 0.000 0.472 48 H N 2.841 121.936 119.070 0.041 0.000 2.496 48 H HA 0.203 4.759 4.556 0.000 0.000 0.342 48 H C 0.911 176.189 175.328 -0.083 0.000 1.170 48 H CA -0.388 55.695 56.048 0.059 0.000 1.274 48 H CB 2.134 31.954 29.762 0.098 0.000 1.538 48 H HN 0.744 nan 8.280 nan 0.000 0.542 49 E N 1.788 121.938 120.200 -0.084 0.000 2.085 49 E HA -0.130 4.220 4.350 0.000 0.000 0.194 49 E C -0.508 175.776 176.600 -0.528 0.000 0.994 49 E CA 1.169 57.317 56.400 -0.420 0.000 0.801 49 E CB 0.257 29.448 29.700 -0.847 0.000 0.743 49 E HN 0.245 nan 8.360 nan 0.000 0.453 50 F N -0.748 119.210 119.950 0.013 0.000 2.458 50 F HA 0.408 4.935 4.527 0.000 0.000 0.336 50 F C 0.911 176.688 175.800 -0.039 0.000 1.114 50 F CA -0.870 57.117 58.000 -0.023 0.000 0.987 50 F CB 1.868 40.870 39.000 0.003 0.000 1.130 50 F HN -0.137 nan 8.300 nan 0.000 0.458 51 G N 1.294 110.169 108.800 0.126 0.000 3.471 51 G HA2 0.038 3.998 3.960 0.000 0.000 0.254 51 G HA3 0.038 3.998 3.960 0.000 0.000 0.254 51 G C -0.572 174.356 174.900 0.046 0.000 1.199 51 G CA -0.075 45.051 45.100 0.042 0.000 1.683 51 G HN 0.490 nan 8.290 nan 0.000 0.625 52 D N 0.396 120.842 120.400 0.077 0.000 2.460 52 D HA 0.169 4.809 4.640 0.000 0.000 0.232 52 D C 0.163 176.473 176.300 0.016 0.000 1.079 52 D CA -0.636 53.382 54.000 0.030 0.000 0.864 52 D CB 0.673 41.477 40.800 0.008 0.000 1.048 52 D HN -0.019 nan 8.370 nan 0.000 0.523 53 N N 2.203 120.901 118.700 -0.003 0.000 2.273 53 N HA 0.026 4.766 4.740 0.000 0.000 0.231 53 N C 1.220 176.720 175.510 -0.015 0.000 1.134 53 N CA -0.084 52.959 53.050 -0.011 0.000 0.856 53 N CB 0.762 39.239 38.487 -0.017 0.000 1.068 53 N HN 0.330 nan 8.380 nan 0.000 0.510 54 T N 0.290 114.835 114.554 -0.016 0.000 2.720 54 T HA -0.093 4.257 4.350 0.000 0.000 0.268 54 T C 1.156 175.846 174.700 -0.017 0.000 1.037 54 T CA 1.420 63.508 62.100 -0.020 0.000 1.144 54 T CB 0.060 68.912 68.868 -0.027 0.000 0.864 54 T HN 0.354 nan 8.240 nan 0.000 0.444 55 A N 0.347 123.158 122.820 -0.015 0.000 2.965 55 A HA 0.652 4.972 4.320 0.000 0.000 0.304 55 A C 1.052 178.628 177.584 -0.014 0.000 1.214 55 A CA 0.268 52.297 52.037 -0.013 0.000 0.977 55 A CB -0.729 18.265 19.000 -0.010 0.000 1.127 55 A HN 0.680 nan 8.150 nan 0.000 0.572 56 G N -0.853 107.936 108.800 -0.018 0.000 2.562 56 G HA2 -0.310 3.651 3.960 0.000 0.000 0.250 56 G HA3 -0.310 3.651 3.960 0.000 0.000 0.250 56 G C 0.998 175.878 174.900 -0.033 0.000 1.269 56 G CA -0.125 44.960 45.100 -0.025 0.000 0.919 56 G HN 0.822 nan 8.290 nan 0.000 0.574 57 C N 0.140 119.409 119.300 -0.052 0.000 2.419 57 C HA 0.049 4.510 4.460 0.000 0.000 0.283 57 C C 3.158 178.108 174.990 -0.067 0.000 1.373 57 C CA 1.922 60.888 59.018 -0.087 0.000 1.781 57 C CB -1.689 25.971 27.740 -0.133 0.000 1.886 57 C HN 0.861 nan 8.230 nan 0.000 0.520 58 T N 1.611 116.148 114.554 -0.029 0.000 2.759 58 T HA -0.152 4.198 4.350 0.000 0.000 0.269 58 T C 1.831 176.551 174.700 0.033 0.000 1.042 58 T CA 1.980 64.082 62.100 0.004 0.000 1.140 58 T CB -0.360 68.514 68.868 0.009 0.000 0.864 58 T HN 0.786 nan 8.240 nan 0.000 0.455 59 S N 1.233 116.948 115.700 0.025 0.000 2.607 59 S HA 0.332 4.802 4.470 0.000 0.000 0.224 59 S C 2.104 176.774 174.600 0.118 0.000 0.969 59 S CA 0.346 58.573 58.200 0.046 0.000 0.927 59 S CB -0.272 62.932 63.200 0.006 0.000 0.772 59 S HN 0.493 nan 8.310 nan 0.000 0.533 60 A N 1.456 124.343 122.820 0.111 0.000 2.168 60 A HA 0.503 4.823 4.320 0.000 0.000 0.215 60 A C 1.568 179.352 177.584 0.333 0.000 1.152 60 A CA 0.670 52.814 52.037 0.177 0.000 0.716 60 A CB -1.178 17.837 19.000 0.024 0.000 0.794 60 A HN 1.373 nan 8.150 nan 0.000 0.465 61 G N -1.233 107.771 108.800 0.341 0.000 2.632 61 G HA2 -0.096 3.865 3.960 0.000 0.000 0.224 61 G HA3 -0.096 3.865 3.960 0.000 0.000 0.224 61 G C -2.946 172.144 174.900 0.317 0.000 1.341 61 G CA -0.289 45.028 45.100 0.361 0.000 0.880 61 G HN 0.435 nan 8.290 nan 0.000 0.566 62 P HA 0.388 nan 4.420 nan 0.000 0.284 62 P C -0.090 177.100 177.300 -0.184 0.000 1.292 62 P CA -0.631 62.442 63.100 -0.045 0.000 0.800 62 P CB 0.196 31.803 31.700 -0.154 0.000 1.188 63 H N -1.010 117.752 119.070 -0.513 0.000 3.001 63 H HA -0.016 4.540 4.556 0.001 0.000 0.334 63 H C -0.014 175.121 175.328 -0.322 0.000 1.034 63 H CA -0.568 55.169 56.048 -0.518 0.000 1.420 63 H CB -0.109 29.423 29.762 -0.384 0.000 1.405 63 H HN 0.292 nan 8.280 nan 0.000 0.593 64 F N 3.624 123.453 119.950 -0.201 0.000 2.557 64 F HA -0.017 4.510 4.527 0.001 0.000 0.384 64 F C 0.249 175.929 175.800 -0.200 0.000 1.057 64 F CA -0.468 57.403 58.000 -0.214 0.000 1.169 64 F CB -0.063 38.841 39.000 -0.161 0.000 1.070 64 F HN 0.493 nan 8.300 nan 0.000 0.554 65 N N 7.580 125.935 118.700 -0.575 0.000 2.687 65 N HA 0.350 5.090 4.740 0.000 0.000 0.275 65 N C -2.335 172.895 175.510 -0.467 0.000 1.789 65 N CA -1.582 51.169 53.050 -0.499 0.000 0.806 65 N CB 0.473 38.694 38.487 -0.442 0.000 1.256 65 N HN 0.190 nan 8.380 nan 0.000 0.500 66 P HA 0.023 nan 4.420 nan 0.000 0.223 66 P C 0.709 177.871 177.300 -0.230 0.000 1.151 66 P CA 0.875 63.729 63.100 -0.410 0.000 0.787 66 P CB 0.356 31.776 31.700 -0.467 0.000 0.788 67 L N -1.612 119.471 121.223 -0.234 0.000 2.628 67 L HA 0.192 4.532 4.340 0.000 0.000 0.229 67 L C 0.241 177.064 176.870 -0.078 0.000 1.137 67 L CA -0.129 54.641 54.840 -0.117 0.000 0.909 67 L CB -0.710 41.292 42.059 -0.094 0.000 1.137 67 L HN -0.187 nan 8.230 nan 0.000 0.470 68 S N 0.839 116.485 115.700 -0.090 0.000 3.628 68 S HA -0.154 4.317 4.470 0.000 0.000 0.373 68 S C 0.453 175.051 174.600 -0.003 0.000 0.968 68 S CA 0.541 58.714 58.200 -0.045 0.000 1.215 68 S CB -1.356 61.822 63.200 -0.036 0.000 0.912 68 S HN 0.426 nan 8.310 nan 0.000 0.495 69 R N 0.713 121.233 120.500 0.033 0.000 2.608 69 R HA 0.527 4.867 4.340 0.000 0.000 0.255 69 R C 0.575 176.920 176.300 0.075 0.000 1.086 69 R CA -0.738 55.379 56.100 0.028 0.000 1.125 69 R CB 0.568 30.859 30.300 -0.016 0.000 1.193 69 R HN 0.273 nan 8.270 nan 0.000 0.553 70 K N 0.368 120.751 120.400 -0.028 0.000 2.126 70 K HA 0.103 4.423 4.320 0.000 0.000 0.257 70 K C -0.047 176.315 176.600 -0.396 0.000 1.007 70 K CA -0.405 55.837 56.287 -0.074 0.000 0.928 70 K CB 0.350 32.820 32.500 -0.050 0.000 1.013 70 K HN 0.427 nan 8.250 nan 0.000 0.473 71 H N -0.575 118.141 119.070 -0.591 0.000 2.897 71 H HA 0.296 4.852 4.556 0.000 0.000 0.347 71 H C 0.097 175.225 175.328 -0.333 0.000 1.068 71 H CA 1.205 56.808 56.048 -0.742 0.000 1.426 71 H CB 0.501 30.071 29.762 -0.320 0.000 1.410 71 H HN 0.635 nan 8.280 nan 0.000 0.597 72 G N 1.633 109.880 108.800 -0.921 0.000 2.682 72 G HA2 0.484 4.444 3.960 0.000 0.000 0.303 72 G HA3 0.484 4.444 3.960 0.000 0.000 0.303 72 G C -0.507 174.096 174.900 -0.494 0.000 1.341 72 G CA -0.533 44.254 45.100 -0.521 0.000 0.784 72 G HN 0.887 nan 8.290 nan 0.000 0.497 73 G N -0.770 107.901 108.800 -0.216 0.000 2.504 73 G HA2 0.534 4.494 3.960 0.000 0.000 0.288 73 G HA3 0.534 4.494 3.960 0.000 0.000 0.288 73 G C -1.181 173.674 174.900 -0.076 0.000 1.182 73 G CA -0.978 44.060 45.100 -0.104 0.000 0.894 73 G HN 0.308 nan 8.290 nan 0.000 0.521 74 P HA -0.075 nan 4.420 nan 0.000 0.218 74 P C 1.355 178.656 177.300 0.001 0.000 1.148 74 P CA 1.257 64.362 63.100 0.008 0.000 0.822 74 P CB 0.245 31.975 31.700 0.050 0.000 0.784 75 K N -0.995 119.403 120.400 -0.002 0.000 2.432 75 K HA 0.016 4.337 4.320 0.000 0.000 0.196 75 K C 0.321 176.912 176.600 -0.015 0.000 1.038 75 K CA 0.325 56.611 56.287 -0.002 0.000 0.986 75 K CB -0.252 32.249 32.500 0.002 0.000 0.782 75 K HN 0.250 nan 8.250 nan 0.000 0.485 76 D N 1.135 121.514 120.400 -0.035 0.000 2.339 76 D HA -0.029 4.611 4.640 0.000 0.000 0.245 76 D C 0.909 177.183 176.300 -0.043 0.000 1.115 76 D CA 0.105 54.078 54.000 -0.045 0.000 0.917 76 D CB 1.560 42.315 40.800 -0.074 0.000 1.192 76 D HN 0.095 nan 8.370 nan 0.000 0.428 77 E N 0.865 121.043 120.200 -0.036 0.000 2.046 77 E HA -0.185 4.165 4.350 0.000 0.000 0.190 77 E C 0.128 176.700 176.600 -0.046 0.000 0.982 77 E CA 0.652 57.034 56.400 -0.030 0.000 0.800 77 E CB 0.226 29.914 29.700 -0.021 0.000 0.756 77 E HN 0.288 nan 8.360 nan 0.000 0.449 78 E N 1.029 121.192 120.200 -0.061 0.000 2.003 78 E HA 0.085 4.436 4.350 0.000 0.000 0.279 78 E C -0.994 175.522 176.600 -0.141 0.000 1.132 78 E CA -0.121 56.229 56.400 -0.083 0.000 0.888 78 E CB 0.135 29.791 29.700 -0.073 0.000 1.056 78 E HN 0.257 nan 8.360 nan 0.000 0.399 79 R N 2.111 122.518 120.500 -0.156 0.000 2.690 79 R HA 0.381 4.721 4.340 0.000 0.000 0.269 79 R C -0.933 175.262 176.300 -0.175 0.000 1.037 79 R CA -0.937 55.016 56.100 -0.245 0.000 0.877 79 R CB 0.529 30.718 30.300 -0.184 0.000 1.255 79 R HN 0.394 nan 8.270 nan 0.000 0.467 80 H N 0.130 119.132 119.070 -0.114 0.000 2.771 80 H HA 0.049 4.605 4.556 0.000 0.000 0.364 80 H C 1.133 176.369 175.328 -0.153 0.000 1.133 80 H CA -0.422 55.552 56.048 -0.124 0.000 1.423 80 H CB 1.403 31.144 29.762 -0.035 0.000 1.425 80 H HN 0.290 nan 8.280 nan 0.000 0.606 81 V N 2.517 122.351 119.914 -0.134 0.000 2.392 81 V HA -0.211 3.910 4.120 0.000 0.000 0.249 81 V C 2.266 178.365 176.094 0.008 0.000 1.059 81 V CA 2.314 64.508 62.300 -0.177 0.000 1.051 81 V CB -0.667 30.860 31.823 -0.493 0.000 0.658 81 V HN 1.065 nan 8.190 nan 0.000 0.455 82 G N -0.709 108.129 108.800 0.065 0.000 2.848 82 G HA2 -0.068 3.892 3.960 0.000 0.000 0.208 82 G HA3 -0.068 3.892 3.960 0.000 0.000 0.208 82 G C 0.154 175.103 174.900 0.081 0.000 1.152 82 G CA -0.092 45.077 45.100 0.115 0.000 0.789 82 G HN 0.453 nan 8.290 nan 0.000 0.531 83 D N 0.900 121.348 120.400 0.080 0.000 2.435 83 D HA 0.183 4.824 4.640 0.000 0.000 0.230 83 D C 1.182 177.551 176.300 0.116 0.000 1.215 83 D CA -0.026 54.032 54.000 0.097 0.000 0.947 83 D CB 1.101 41.859 40.800 -0.070 0.000 1.048 83 D HN 0.130 nan 8.370 nan 0.000 0.512 84 L N 1.176 122.500 121.223 0.168 0.000 2.628 84 L HA 0.215 4.555 4.340 0.000 0.000 0.229 84 L C 1.545 178.535 176.870 0.199 0.000 1.137 84 L CA -0.160 54.789 54.840 0.181 0.000 0.909 84 L CB -0.335 41.856 42.059 0.220 0.000 1.137 84 L HN 0.527 nan 8.230 nan 0.000 0.470 85 G N 0.866 109.772 108.800 0.176 0.000 2.509 85 G HA2 -0.253 3.707 3.960 0.000 0.000 0.259 85 G HA3 -0.253 3.707 3.960 0.000 0.000 0.259 85 G C -0.224 174.754 174.900 0.130 0.000 1.169 85 G CA -0.427 44.760 45.100 0.145 0.000 0.953 85 G HN 0.276 nan 8.290 nan 0.000 0.563 86 N N -0.020 118.736 118.700 0.094 0.000 2.362 86 N HA 0.664 5.404 4.740 0.000 0.000 0.299 86 N C 0.081 175.585 175.510 -0.010 0.000 1.170 86 N CA 0.292 53.380 53.050 0.063 0.000 0.825 86 N CB 2.119 40.635 38.487 0.049 0.000 1.299 86 N HN 1.268 nan 8.380 nan 0.000 0.502 87 V N -1.782 118.095 119.914 -0.062 0.000 2.919 87 V HA 0.723 4.843 4.120 0.000 0.000 0.316 87 V C -0.037 176.039 176.094 -0.031 0.000 1.077 87 V CA -0.544 61.660 62.300 -0.161 0.000 0.977 87 V CB 1.677 33.240 31.823 -0.434 0.000 1.039 87 V HN 0.538 nan 8.190 nan 0.000 0.441 88 T N 2.611 117.141 114.554 -0.040 0.000 2.786 88 T HA 0.768 5.118 4.350 0.000 0.000 0.283 88 T C -0.034 174.677 174.700 0.018 0.000 0.992 88 T CA 0.076 62.184 62.100 0.014 0.000 0.954 88 T CB 1.226 70.092 68.868 -0.004 0.000 0.934 88 T HN 1.318 nan 8.240 nan 0.000 0.440 89 A N 3.450 126.316 122.820 0.077 0.000 2.290 89 A HA 0.646 4.966 4.320 0.000 0.000 0.310 89 A C 0.265 177.870 177.584 0.035 0.000 1.202 89 A CA -0.893 51.170 52.037 0.043 0.000 0.837 89 A CB 0.279 19.314 19.000 0.059 0.000 1.139 89 A HN 0.870 nan 8.150 nan 0.000 0.509 90 D N 1.331 121.738 120.400 0.012 0.000 2.447 90 D HA 0.142 4.783 4.640 0.000 0.000 0.265 90 D C 1.147 177.455 176.300 0.014 0.000 1.250 90 D CA -0.149 53.857 54.000 0.010 0.000 1.046 90 D CB 0.425 41.225 40.800 0.001 0.000 1.095 90 D HN 0.536 nan 8.370 nan 0.000 0.555 91 K N -0.809 119.597 120.400 0.010 0.000 2.147 91 K HA -0.193 4.127 4.320 0.000 0.000 0.205 91 K C -0.121 176.485 176.600 0.010 0.000 1.049 91 K CA 1.508 57.802 56.287 0.011 0.000 0.936 91 K CB -0.609 31.896 32.500 0.008 0.000 0.722 91 K HN 0.512 nan 8.250 nan 0.000 0.446 92 D N 0.288 120.691 120.400 0.005 0.000 3.072 92 D HA 0.372 5.012 4.640 0.000 0.000 0.250 92 D C 0.151 176.450 176.300 -0.001 0.000 1.304 92 D CA 0.061 54.062 54.000 0.002 0.000 0.861 92 D CB 0.804 41.604 40.800 -0.000 0.000 1.062 92 D HN 0.318 nan 8.370 nan 0.000 0.481 93 A N -0.903 121.919 122.820 0.003 0.000 2.910 93 A HA -0.187 4.133 4.320 0.000 0.000 0.267 93 A C 0.352 177.923 177.584 -0.023 0.000 1.310 93 A CA 0.937 52.971 52.037 -0.005 0.000 0.934 93 A CB -2.117 16.879 19.000 -0.008 0.000 1.057 93 A HN 0.410 nan 8.150 nan 0.000 0.742 94 V N -0.264 119.639 119.914 -0.019 0.000 2.394 94 V HA 0.660 4.780 4.120 0.000 0.000 0.282 94 V C 0.593 176.665 176.094 -0.035 0.000 1.031 94 V CA -0.018 62.264 62.300 -0.030 0.000 0.881 94 V CB 1.521 33.331 31.823 -0.021 0.000 0.982 94 V HN 1.301 nan 8.190 nan 0.000 0.451 95 A N 3.673 126.458 122.820 -0.059 0.000 2.256 95 A HA 0.549 4.869 4.320 0.000 0.000 0.317 95 A C -0.337 177.199 177.584 -0.079 0.000 1.318 95 A CA -0.595 51.398 52.037 -0.074 0.000 0.894 95 A CB 0.194 19.125 19.000 -0.115 0.000 1.165 95 A HN 0.767 nan 8.150 nan 0.000 0.525 96 D N 2.893 123.258 120.400 -0.059 0.000 2.411 96 D HA 0.271 4.911 4.640 0.000 0.000 0.225 96 D C -0.170 176.094 176.300 -0.060 0.000 1.156 96 D CA 0.264 54.239 54.000 -0.041 0.000 0.874 96 D CB 1.476 42.267 40.800 -0.015 0.000 1.034 96 D HN 0.217 nan 8.370 nan 0.000 0.502 97 V N 1.986 121.849 119.914 -0.084 0.000 2.530 97 V HA 0.271 4.391 4.120 0.000 0.000 0.282 97 V C 0.603 176.696 176.094 -0.002 0.000 1.048 97 V CA 0.039 62.261 62.300 -0.130 0.000 0.997 97 V CB 1.436 33.098 31.823 -0.267 0.000 0.987 97 V HN 0.442 nan 8.190 nan 0.000 0.477 98 S N 5.843 121.540 115.700 -0.006 0.000 2.680 98 S HA 0.698 5.168 4.470 0.000 0.000 0.262 98 S C -1.108 173.518 174.600 0.045 0.000 1.138 98 S CA -0.437 57.799 58.200 0.061 0.000 1.072 98 S CB 0.339 63.560 63.200 0.036 0.000 1.097 98 S HN 0.554 nan 8.310 nan 0.000 0.468 99 I N 2.940 123.563 120.570 0.088 0.000 2.769 99 I HA 0.525 4.695 4.170 0.000 0.000 0.298 99 I C -0.535 175.651 176.117 0.114 0.000 1.128 99 I CA -0.663 60.693 61.300 0.093 0.000 1.031 99 I CB 2.440 40.516 38.000 0.128 0.000 1.235 99 I HN 0.554 nan 8.210 nan 0.000 0.423 100 E N 3.442 123.699 120.200 0.096 0.000 2.234 100 E HA 0.452 4.803 4.350 0.000 0.000 0.266 100 E C -1.915 174.747 176.600 0.103 0.000 0.877 100 E CA -0.529 55.932 56.400 0.101 0.000 0.758 100 E CB 2.230 31.970 29.700 0.067 0.000 1.170 100 E HN 0.581 nan 8.360 nan 0.000 0.415 101 D N 1.434 121.908 120.400 0.124 0.000 2.934 101 D HA 0.180 4.820 4.640 0.000 0.000 0.230 101 D C -0.355 176.013 176.300 0.114 0.000 1.204 101 D CA -0.454 53.616 54.000 0.117 0.000 0.873 101 D CB 1.591 42.475 40.800 0.140 0.000 1.645 101 D HN 0.263 nan 8.370 nan 0.000 0.502 102 S N 1.592 117.348 115.700 0.093 0.000 2.568 102 S HA 0.153 4.623 4.470 0.000 0.000 0.232 102 S C 0.884 175.543 174.600 0.098 0.000 0.975 102 S CA -0.214 58.037 58.200 0.085 0.000 0.949 102 S CB 0.397 63.634 63.200 0.061 0.000 0.829 102 S HN 0.285 nan 8.310 nan 0.000 0.479 103 V N 1.922 121.909 119.914 0.121 0.000 2.788 103 V HA 0.309 4.429 4.120 0.000 0.000 0.241 103 V C 1.236 177.472 176.094 0.237 0.000 1.083 103 V CA 0.402 62.803 62.300 0.168 0.000 1.103 103 V CB -0.279 31.614 31.823 0.117 0.000 0.800 103 V HN 0.713 nan 8.190 nan 0.000 0.476 104 I N -0.690 119.989 120.570 0.182 0.000 2.938 104 I HA 0.443 4.614 4.170 0.000 0.000 0.285 104 I C 0.156 176.382 176.117 0.181 0.000 1.182 104 I CA 0.626 62.044 61.300 0.196 0.000 1.388 104 I CB 0.641 38.744 38.000 0.171 0.000 1.390 104 I HN 0.136 nan 8.210 nan 0.000 0.600 105 S N 3.392 119.191 115.700 0.166 0.000 2.588 105 S HA 0.548 5.018 4.470 0.000 0.000 0.275 105 S C -0.135 174.497 174.600 0.053 0.000 1.130 105 S CA -0.921 57.344 58.200 0.109 0.000 0.855 105 S CB 1.634 64.892 63.200 0.098 0.000 1.116 105 S HN 0.704 nan 8.310 nan 0.000 0.472 106 L N 2.765 124.008 121.223 0.034 0.000 2.728 106 L HA 0.370 4.710 4.340 0.000 0.000 0.235 106 L C -0.090 176.777 176.870 -0.004 0.000 1.197 106 L CA -0.089 54.744 54.840 -0.011 0.000 0.992 106 L CB -0.546 41.515 42.059 0.003 0.000 1.263 106 L HN 0.724 nan 8.230 nan 0.000 0.484 107 S N -2.244 113.465 115.700 0.016 0.000 2.611 107 S HA 0.733 5.203 4.470 0.000 0.000 0.270 107 S C -0.226 174.393 174.600 0.030 0.000 1.131 107 S CA -0.342 57.868 58.200 0.015 0.000 0.826 107 S CB 1.673 64.879 63.200 0.011 0.000 1.095 107 S HN 0.372 nan 8.310 nan 0.000 0.461 108 G N 1.296 110.114 108.800 0.029 0.000 2.681 108 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 108 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 108 G C -0.062 174.887 174.900 0.082 0.000 1.353 108 G CA 0.356 45.475 45.100 0.032 0.000 0.872 108 G HN 0.836 nan 8.290 nan 0.000 0.557 109 D N -0.322 120.131 120.400 0.089 0.000 2.149 109 D HA -0.092 4.548 4.640 0.000 0.000 0.198 109 D C 1.567 178.096 176.300 0.383 0.000 0.990 109 D CA 1.889 56.005 54.000 0.194 0.000 0.839 109 D CB -0.222 40.684 40.800 0.176 0.000 0.948 109 D HN 0.689 nan 8.370 nan 0.000 0.460 110 H N -0.692 118.453 119.070 0.126 0.000 2.538 110 H HA 0.172 4.728 4.556 0.000 0.000 0.286 110 H C 0.530 175.994 175.328 0.226 0.000 1.035 110 H CA -0.882 55.292 56.048 0.210 0.000 1.169 110 H CB 0.221 30.049 29.762 0.110 0.000 1.417 110 H HN 0.040 nan 8.280 nan 0.000 0.567 111 C N 2.309 121.748 119.300 0.232 0.000 2.596 111 C HA -0.015 4.445 4.460 0.000 0.000 0.414 111 C C 2.018 176.964 174.990 -0.073 0.000 1.396 111 C CA -0.047 59.009 59.018 0.062 0.000 1.698 111 C CB -1.179 26.569 27.740 0.014 0.000 2.572 111 C HN 0.691 nan 8.230 nan 0.000 0.604 112 I N 4.073 124.549 120.570 -0.156 0.000 4.082 112 I HA 0.378 4.548 4.170 0.000 0.000 0.337 112 I C 0.407 176.324 176.117 -0.334 0.000 1.352 112 I CA -0.198 60.912 61.300 -0.318 0.000 1.097 112 I CB -0.318 37.518 38.000 -0.274 0.000 1.048 112 I HN 0.456 nan 8.210 nan 0.000 0.393 113 I N 3.616 124.033 120.570 -0.255 0.000 2.683 113 I HA 0.188 4.358 4.170 0.000 0.000 0.286 113 I C 1.491 177.498 176.117 -0.183 0.000 1.175 113 I CA 1.398 62.569 61.300 -0.215 0.000 1.429 113 I CB 0.480 38.392 38.000 -0.147 0.000 1.371 113 I HN 0.549 nan 8.210 nan 0.000 0.569 114 G N 4.898 113.603 108.800 -0.159 0.000 2.175 114 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 114 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 114 G C 0.407 175.229 174.900 -0.128 0.000 0.982 114 G CA -0.321 44.709 45.100 -0.116 0.000 0.641 114 G HN 0.597 nan 8.290 nan 0.000 0.527 115 R N -0.399 119.983 120.500 -0.197 0.000 2.719 115 R HA 0.706 5.047 4.340 0.000 0.000 0.233 115 R C -0.544 175.680 176.300 -0.126 0.000 1.257 115 R CA -0.309 55.672 56.100 -0.198 0.000 1.109 115 R CB 0.602 30.674 30.300 -0.380 0.000 1.447 115 R HN 0.111 nan 8.270 nan 0.000 0.537 116 T N 1.641 116.151 114.554 -0.073 0.000 2.797 116 T HA 0.298 4.648 4.350 0.000 0.000 0.279 116 T C -0.876 173.819 174.700 -0.009 0.000 0.991 116 T CA -0.605 61.476 62.100 -0.032 0.000 0.979 116 T CB 1.106 69.969 68.868 -0.009 0.000 0.943 116 T HN 0.163 nan 8.240 nan 0.000 0.444 117 L N 5.254 126.461 121.223 -0.027 0.000 2.276 117 L HA 0.668 5.008 4.340 0.000 0.000 0.286 117 L C -0.943 175.896 176.870 -0.052 0.000 1.061 117 L CA -0.130 54.684 54.840 -0.045 0.000 0.807 117 L CB 0.739 42.786 42.059 -0.021 0.000 1.177 117 L HN 0.423 nan 8.230 nan 0.000 0.429 118 V N 5.747 125.641 119.914 -0.035 0.000 2.588 118 V HA 0.470 4.590 4.120 0.000 0.000 0.304 118 V C -0.584 175.534 176.094 0.040 0.000 1.042 118 V CA -0.792 61.469 62.300 -0.065 0.000 0.877 118 V CB 1.951 33.640 31.823 -0.223 0.000 0.996 118 V HN 0.567 nan 8.190 nan 0.000 0.425 119 V N 5.081 125.025 119.914 0.050 0.000 2.427 119 V HA 0.558 4.678 4.120 0.000 0.000 0.286 119 V C -0.234 175.900 176.094 0.066 0.000 1.034 119 V CA -0.123 62.287 62.300 0.182 0.000 0.893 119 V CB 1.165 33.096 31.823 0.180 0.000 0.982 119 V HN 0.907 nan 8.190 nan 0.000 0.452 120 H N 3.685 122.869 119.070 0.190 0.000 2.559 120 H HA 0.303 4.860 4.556 0.000 0.000 0.343 120 H C 0.594 176.094 175.328 0.287 0.000 1.209 120 H CA -0.023 56.155 56.048 0.217 0.000 1.287 120 H CB 1.988 31.908 29.762 0.263 0.000 1.650 120 H HN 0.825 nan 8.280 nan 0.000 0.567 121 E N 0.937 121.354 120.200 0.361 0.000 2.107 121 E HA -0.061 4.289 4.350 0.000 0.000 0.191 121 E C -0.282 176.458 176.600 0.234 0.000 0.982 121 E CA 1.021 57.597 56.400 0.293 0.000 0.809 121 E CB 0.427 30.238 29.700 0.186 0.000 0.756 121 E HN 0.404 nan 8.360 nan 0.000 0.459 122 K N -0.583 119.918 120.400 0.169 0.000 2.346 122 K HA 0.554 4.874 4.320 0.000 0.000 0.238 122 K C -0.933 175.665 176.600 -0.004 0.000 1.039 122 K CA -0.651 55.645 56.287 0.016 0.000 0.861 122 K CB 1.672 34.197 32.500 0.042 0.000 1.278 122 K HN 0.011 nan 8.250 nan 0.000 0.460 123 A N 1.257 124.044 122.820 -0.054 0.000 2.477 123 A HA 0.019 4.340 4.320 0.000 0.000 0.246 123 A C -0.295 177.322 177.584 0.055 0.000 1.078 123 A CA 0.073 52.102 52.037 -0.013 0.000 0.770 123 A CB 0.015 18.998 19.000 -0.028 0.000 1.011 123 A HN 0.638 nan 8.150 nan 0.000 0.494 124 D N 1.417 121.879 120.400 0.103 0.000 2.348 124 D HA 0.115 4.755 4.640 0.000 0.000 0.253 124 D C 0.304 176.686 176.300 0.135 0.000 1.161 124 D CA -0.088 54.015 54.000 0.171 0.000 0.876 124 D CB 0.988 41.963 40.800 0.292 0.000 1.160 124 D HN 0.555 nan 8.370 nan 0.000 0.459 125 D N 3.699 124.172 120.400 0.122 0.000 2.328 125 D HA -0.045 4.595 4.640 0.000 0.000 0.226 125 D C 1.199 177.567 176.300 0.113 0.000 1.066 125 D CA -0.134 53.920 54.000 0.091 0.000 0.861 125 D CB -0.568 40.266 40.800 0.056 0.000 0.912 125 D HN 0.551 nan 8.370 nan 0.000 0.521 126 L N -1.301 120.033 121.223 0.186 0.000 4.179 126 L HA -0.246 4.094 4.340 0.000 0.000 0.418 126 L C 1.306 178.213 176.870 0.060 0.000 1.168 126 L CA 0.316 55.217 54.840 0.102 0.000 0.972 126 L CB -2.212 39.870 42.059 0.039 0.000 2.005 126 L HN 0.449 nan 8.230 nan 0.000 0.935 127 G N -0.487 108.419 108.800 0.178 0.000 2.141 127 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 127 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 127 G C 0.518 175.447 174.900 0.049 0.000 0.982 127 G CA 0.516 45.689 45.100 0.121 0.000 0.662 127 G HN 0.512 nan 8.290 nan 0.000 0.527 128 K N -0.037 120.390 120.400 0.045 0.000 2.455 128 K HA 0.351 4.671 4.320 0.000 0.000 0.206 128 K C 2.047 178.659 176.600 0.020 0.000 1.027 128 K CA 0.320 56.621 56.287 0.023 0.000 1.113 128 K CB 0.740 33.250 32.500 0.018 0.000 0.850 128 K HN 0.257 nan 8.250 nan 0.000 0.503 129 G N 0.272 109.086 108.800 0.024 0.000 2.777 129 G HA2 0.067 4.027 3.960 0.000 0.000 0.211 129 G HA3 0.067 4.027 3.960 0.000 0.000 0.211 129 G C 1.052 175.957 174.900 0.009 0.000 1.149 129 G CA 0.461 45.570 45.100 0.016 0.000 0.785 129 G HN 0.371 nan 8.290 nan 0.000 0.536 130 G N 0.231 109.036 108.800 0.008 0.000 2.184 130 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 130 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 130 G C 0.375 175.275 174.900 0.001 0.000 0.975 130 G CA 0.556 45.658 45.100 0.004 0.000 0.642 130 G HN 0.988 nan 8.290 nan 0.000 0.536 131 N N 0.054 118.754 118.700 -0.000 0.000 2.483 131 N HA 0.466 5.206 4.740 0.000 0.000 0.285 131 N C 0.891 176.397 175.510 -0.007 0.000 1.210 131 N CA -0.261 52.787 53.050 -0.004 0.000 0.931 131 N CB 0.736 39.220 38.487 -0.005 0.000 1.220 131 N HN 0.237 nan 8.380 nan 0.000 0.542 132 E N -0.447 119.747 120.200 -0.009 0.000 2.118 132 E HA -0.244 4.106 4.350 0.000 0.000 0.195 132 E C 0.680 177.267 176.600 -0.023 0.000 0.992 132 E CA 1.331 57.724 56.400 -0.013 0.000 0.804 132 E CB 0.028 29.721 29.700 -0.012 0.000 0.741 132 E HN 0.704 nan 8.360 nan 0.000 0.458 133 E N 0.761 120.944 120.200 -0.029 0.000 2.204 133 E HA -0.133 4.217 4.350 0.000 0.000 0.194 133 E C 1.973 178.528 176.600 -0.076 0.000 0.989 133 E CA 0.949 57.318 56.400 -0.052 0.000 0.824 133 E CB -0.159 29.515 29.700 -0.043 0.000 0.756 133 E HN 0.074 nan 8.360 nan 0.000 0.477 134 S N -1.254 114.420 115.700 -0.043 0.000 2.382 134 S HA -0.154 4.316 4.470 0.000 0.000 0.228 134 S C 1.977 176.574 174.600 -0.005 0.000 1.027 134 S CA 1.804 59.988 58.200 -0.028 0.000 0.991 134 S CB -0.580 62.626 63.200 0.011 0.000 0.823 134 S HN 0.416 nan 8.310 nan 0.000 0.469 135 T N -0.297 114.258 114.554 0.001 0.000 3.148 135 T HA 0.227 4.577 4.350 0.000 0.000 0.253 135 T C 1.322 176.045 174.700 0.038 0.000 1.134 135 T CA 0.492 62.611 62.100 0.032 0.000 1.051 135 T CB -0.144 68.731 68.868 0.012 0.000 0.959 135 T HN 0.442 nan 8.240 nan 0.000 0.525 136 K N -0.129 120.242 120.400 -0.048 0.000 2.312 136 K HA 0.135 4.455 4.320 0.000 0.000 0.206 136 K C 1.986 178.390 176.600 -0.327 0.000 1.121 136 K CA 1.032 57.276 56.287 -0.073 0.000 0.923 136 K CB 0.426 32.863 32.500 -0.106 0.000 1.162 136 K HN 0.328 nan 8.250 nan 0.000 0.478 137 T N -3.125 111.136 114.554 -0.488 0.000 3.043 137 T HA 0.222 4.572 4.350 0.000 0.000 0.272 137 T C 1.192 175.475 174.700 -0.695 0.000 0.990 137 T CA 0.422 62.123 62.100 -0.664 0.000 0.897 137 T CB 1.000 69.645 68.868 -0.371 0.000 1.111 137 T HN 0.322 nan 8.240 nan 0.000 0.529 138 G N 2.845 111.220 108.800 -0.709 0.000 2.168 138 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 138 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 138 G C 0.425 175.267 174.900 -0.097 0.000 0.997 138 G CA 0.168 45.089 45.100 -0.299 0.000 0.708 138 G HN 0.657 nan 8.290 nan 0.000 0.520 139 N N -2.338 116.296 118.700 -0.111 0.000 2.714 139 N HA -0.291 4.449 4.740 0.000 0.000 0.250 139 N C 1.459 176.970 175.510 0.002 0.000 1.117 139 N CA 1.467 54.494 53.050 -0.037 0.000 0.719 139 N CB -1.365 37.115 38.487 -0.012 0.000 1.081 139 N HN 1.525 nan 8.380 nan 0.000 0.557 140 A N -0.012 122.803 122.820 -0.008 0.000 2.168 140 A HA 0.381 4.701 4.320 0.000 0.000 0.215 140 A C 1.633 179.309 177.584 0.153 0.000 1.152 140 A CA 1.814 53.886 52.037 0.058 0.000 0.716 140 A CB -0.276 18.734 19.000 0.016 0.000 0.794 140 A HN 1.160 nan 8.150 nan 0.000 0.465 141 G N -0.805 108.079 108.800 0.140 0.000 2.539 141 G HA2 -0.199 3.761 3.960 0.000 0.000 0.256 141 G HA3 -0.199 3.761 3.960 0.000 0.000 0.256 141 G C 0.268 175.361 174.900 0.321 0.000 1.233 141 G CA -0.108 45.102 45.100 0.184 0.000 0.936 141 G HN 0.906 nan 8.290 nan 0.000 0.571 142 S N 0.614 116.446 115.700 0.220 0.000 2.584 142 S HA 0.410 4.880 4.470 0.000 0.000 0.270 142 S C 0.847 175.509 174.600 0.103 0.000 1.346 142 S CA -0.015 58.278 58.200 0.155 0.000 1.018 142 S CB 0.472 63.725 63.200 0.087 0.000 0.899 142 S HN 0.637 nan 8.310 nan 0.000 0.542 143 R N 1.904 122.375 120.500 -0.048 0.000 2.196 143 R HA 0.256 4.597 4.340 0.000 0.000 0.340 143 R C 0.547 176.774 176.300 -0.121 0.000 1.043 143 R CA -0.247 55.704 56.100 -0.248 0.000 0.883 143 R CB 0.199 30.339 30.300 -0.266 0.000 1.078 143 R HN 0.580 nan 8.270 nan 0.000 0.462 144 L N 1.400 122.564 121.223 -0.098 0.000 2.162 144 L HA 0.193 4.533 4.340 0.000 0.000 0.205 144 L C 0.826 177.662 176.870 -0.058 0.000 1.086 144 L CA 0.585 55.398 54.840 -0.046 0.000 0.778 144 L CB 0.022 42.067 42.059 -0.023 0.000 0.928 144 L HN 0.660 nan 8.230 nan 0.000 0.446 145 A N -1.073 121.702 122.820 -0.076 0.000 2.608 145 A HA 0.591 4.912 4.320 0.000 0.000 0.292 145 A C -1.165 176.378 177.584 -0.067 0.000 1.066 145 A CA -0.496 51.505 52.037 -0.058 0.000 0.676 145 A CB 1.138 20.115 19.000 -0.037 0.000 1.277 145 A HN 0.238 nan 8.150 nan 0.000 0.413 146 C N -0.948 118.319 119.300 -0.055 0.000 3.295 146 C HA 1.060 5.521 4.460 0.000 0.000 0.341 146 C C 0.050 175.020 174.990 -0.033 0.000 1.418 146 C CA -0.039 58.945 59.018 -0.057 0.000 1.240 146 C CB 1.183 28.863 27.740 -0.101 0.000 1.562 146 C HN 2.656 nan 8.230 nan 0.000 0.457 147 G N -0.161 108.623 108.800 -0.027 0.000 2.579 147 G HA2 0.601 4.561 3.960 0.000 0.000 0.292 147 G HA3 0.601 4.561 3.960 0.000 0.000 0.292 147 G C -1.669 173.219 174.900 -0.019 0.000 1.484 147 G CA -0.376 44.714 45.100 -0.016 0.000 0.813 147 G HN 1.375 nan 8.290 nan 0.000 0.515 148 V N 1.365 121.265 119.914 -0.023 0.000 2.583 148 V HA 0.315 4.435 4.120 0.000 0.000 0.287 148 V C 0.606 176.671 176.094 -0.048 0.000 1.051 148 V CA -0.324 61.953 62.300 -0.038 0.000 1.010 148 V CB 1.313 33.116 31.823 -0.033 0.000 0.988 148 V HN 0.551 nan 8.190 nan 0.000 0.478 149 I N 4.310 124.824 120.570 -0.094 0.000 2.379 149 I HA 0.428 4.598 4.170 0.000 0.000 0.290 149 I C 0.953 176.992 176.117 -0.130 0.000 1.063 149 I CA 0.543 61.757 61.300 -0.144 0.000 1.351 149 I CB 0.649 38.456 38.000 -0.321 0.000 1.410 149 I HN 0.754 nan 8.210 nan 0.000 0.505 150 G N 6.607 115.359 108.800 -0.079 0.000 2.454 150 G HA2 0.671 4.631 3.960 0.000 0.000 0.329 150 G HA3 0.671 4.631 3.960 0.000 0.000 0.329 150 G C -0.380 174.490 174.900 -0.049 0.000 1.177 150 G CA -0.810 44.255 45.100 -0.059 0.000 0.951 150 G HN 0.459 nan 8.290 nan 0.000 0.485 151 I N 0.901 121.447 120.570 -0.039 0.000 2.692 151 I HA 0.348 4.518 4.170 0.000 0.000 0.284 151 I C 0.851 176.966 176.117 -0.004 0.000 1.159 151 I CA 0.150 61.437 61.300 -0.023 0.000 1.423 151 I CB 1.116 39.105 38.000 -0.019 0.000 1.380 151 I HN 0.504 nan 8.210 nan 0.000 0.580 152 A N 5.247 128.074 122.820 0.011 0.000 2.423 152 A HA 0.599 4.920 4.320 0.000 0.000 0.304 152 A C -0.473 177.128 177.584 0.028 0.000 1.104 152 A CA -0.604 51.446 52.037 0.020 0.000 0.757 152 A CB 1.609 20.626 19.000 0.028 0.000 1.313 152 A HN 0.636 nan 8.150 nan 0.000 0.423 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481