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 3gtv_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG 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 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 T N 1.380 115.972 114.554 0.064 0.000 2.946 2 T HA 0.281 4.631 4.350 -0.000 0.000 0.312 2 T C 0.180 174.937 174.700 0.096 0.000 1.066 2 T CA 0.633 62.772 62.100 0.066 0.000 1.138 2 T CB 0.524 69.424 68.868 0.053 0.000 1.014 2 T HN 0.557 nan 8.240 nan 0.000 0.544 3 K N 0.710 121.164 120.400 0.090 0.000 2.318 3 K HA 0.766 5.086 4.320 -0.000 0.000 0.249 3 K C -0.590 176.061 176.600 0.084 0.000 0.942 3 K CA -0.778 55.579 56.287 0.117 0.000 0.808 3 K CB 2.276 34.847 32.500 0.119 0.000 1.189 3 K HN 0.733 nan 8.250 nan 0.000 0.428 4 A N 0.995 123.883 122.820 0.114 0.000 2.564 4 A HA 0.855 5.175 4.320 -0.000 0.000 0.288 4 A C -1.708 175.970 177.584 0.157 0.000 1.164 4 A CA -0.712 51.360 52.037 0.058 0.000 0.712 4 A CB 1.926 20.872 19.000 -0.091 0.000 1.303 4 A HN 0.420 nan 8.150 nan 0.000 0.418 5 V N -1.195 118.783 119.914 0.106 0.000 3.120 5 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 5 V C -1.566 174.608 176.094 0.132 0.000 1.238 5 V CA -0.362 62.028 62.300 0.151 0.000 1.008 5 V CB 1.801 33.640 31.823 0.027 0.000 1.064 5 V HN 1.611 nan 8.190 nan 0.000 0.434 6 C N 4.799 124.209 119.300 0.183 0.000 2.535 6 C HA 0.797 5.257 4.460 -0.000 0.000 0.319 6 C C -0.742 174.287 174.990 0.065 0.000 1.171 6 C CA -0.338 58.758 59.018 0.130 0.000 1.394 6 C CB 0.978 28.861 27.740 0.239 0.000 1.990 6 C HN 0.804 nan 8.230 nan 0.000 0.466 7 V N 7.287 127.219 119.914 0.031 0.000 2.370 7 V HA 0.410 4.530 4.120 -0.000 0.000 0.279 7 V C -0.087 176.016 176.094 0.016 0.000 1.029 7 V CA -0.269 62.040 62.300 0.014 0.000 0.870 7 V CB 1.339 33.163 31.823 0.001 0.000 0.984 7 V HN 0.714 nan 8.190 nan 0.000 0.451 8 L N 6.311 127.545 121.223 0.019 0.000 2.264 8 L HA 0.584 4.924 4.340 -0.000 0.000 0.289 8 L C 0.063 176.932 176.870 -0.002 0.000 1.044 8 L CA -0.116 54.734 54.840 0.017 0.000 0.807 8 L CB 0.867 42.950 42.059 0.040 0.000 1.192 8 L HN 0.585 nan 8.230 nan 0.000 0.425 9 K N 1.794 122.189 120.400 -0.009 0.000 2.508 9 K HA 0.815 5.135 4.320 -0.000 0.000 0.260 9 K C -0.314 176.274 176.600 -0.021 0.000 0.949 9 K CA -0.770 55.509 56.287 -0.014 0.000 0.834 9 K CB 2.645 35.137 32.500 -0.013 0.000 1.365 9 K HN 0.652 nan 8.250 nan 0.000 0.437 10 G N -0.133 108.655 108.800 -0.021 0.000 3.058 10 G HA2 0.154 4.114 3.960 -0.000 0.000 0.282 10 G HA3 0.154 4.114 3.960 -0.000 0.000 0.282 10 G C -0.575 174.315 174.900 -0.016 0.000 1.248 10 G CA -0.392 44.694 45.100 -0.023 0.000 0.822 10 G HN 0.500 nan 8.290 nan 0.000 0.579 11 D N -0.122 120.270 120.400 -0.014 0.000 2.277 11 D HA 0.119 4.759 4.640 -0.000 0.000 0.208 11 D C 1.612 177.908 176.300 -0.006 0.000 0.962 11 D CA 1.020 55.015 54.000 -0.009 0.000 0.865 11 D CB 0.150 40.947 40.800 -0.006 0.000 0.939 11 D HN 0.392 nan 8.370 nan 0.000 0.510 12 G N 0.902 109.698 108.800 -0.007 0.000 2.574 12 G HA2 0.302 4.262 3.960 -0.000 0.000 0.248 12 G HA3 0.302 4.262 3.960 -0.000 0.000 0.248 12 G C -1.664 173.231 174.900 -0.008 0.000 1.422 12 G CA -0.499 44.598 45.100 -0.004 0.000 1.051 12 G HN -0.038 nan 8.290 nan 0.000 0.560 13 P HA 0.194 nan 4.420 nan 0.000 0.255 13 P C 0.073 177.360 177.300 -0.022 0.000 1.248 13 P CA -0.166 62.926 63.100 -0.013 0.000 0.807 13 P CB 0.325 32.019 31.700 -0.011 0.000 1.150 14 V N 2.581 122.479 119.914 -0.026 0.000 2.555 14 V HA 0.240 4.360 4.120 -0.000 0.000 0.286 14 V C 0.389 176.464 176.094 -0.032 0.000 1.044 14 V CA 0.235 62.511 62.300 -0.040 0.000 1.026 14 V CB 0.154 31.948 31.823 -0.049 0.000 0.981 14 V HN 0.285 nan 8.190 nan 0.000 0.480 15 Q N 3.715 123.494 119.800 -0.036 0.000 2.545 15 Q HA 0.758 5.098 4.340 -0.000 0.000 0.273 15 Q C -0.681 175.301 176.000 -0.030 0.000 0.975 15 Q CA -0.764 55.024 55.803 -0.025 0.000 0.876 15 Q CB 2.299 31.025 28.738 -0.021 0.000 1.472 15 Q HN 0.857 nan 8.270 nan 0.000 0.389 16 G N 0.817 109.604 108.800 -0.021 0.000 2.495 16 G HA2 0.564 4.524 3.960 -0.000 0.000 0.294 16 G HA3 0.564 4.524 3.960 -0.000 0.000 0.294 16 G C -1.816 173.070 174.900 -0.024 0.000 1.397 16 G CA -0.882 44.200 45.100 -0.029 0.000 0.790 16 G HN 0.557 nan 8.290 nan 0.000 0.486 17 I N 1.161 121.702 120.570 -0.047 0.000 2.410 17 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 17 I C -0.689 175.352 176.117 -0.128 0.000 1.009 17 I CA -0.754 60.507 61.300 -0.065 0.000 1.111 17 I CB 1.795 39.752 38.000 -0.072 0.000 1.262 17 I HN 0.152 nan 8.210 nan 0.000 0.443 18 I N 5.890 126.391 120.570 -0.114 0.000 2.362 18 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 18 I C -0.298 175.561 176.117 -0.430 0.000 0.994 18 I CA -0.544 60.599 61.300 -0.262 0.000 1.158 18 I CB 1.207 39.154 38.000 -0.088 0.000 1.315 18 I HN 0.532 nan 8.210 nan 0.000 0.451 19 N N 6.107 124.298 118.700 -0.849 0.000 2.456 19 N HA 0.583 5.323 4.740 -0.000 0.000 0.296 19 N C -1.177 173.700 175.510 -1.054 0.000 1.102 19 N CA -0.275 52.190 53.050 -0.974 0.000 0.924 19 N CB 2.153 39.644 38.487 -1.660 0.000 1.186 19 N HN 0.227 nan 8.380 nan 0.000 0.492 20 F N 0.136 119.879 119.950 -0.344 0.000 2.529 20 F HA 0.395 4.922 4.527 -0.000 0.000 0.320 20 F C 0.449 176.301 175.800 0.087 0.000 1.118 20 F CA -0.720 57.248 58.000 -0.053 0.000 0.915 20 F CB 2.006 40.997 39.000 -0.014 0.000 1.161 20 F HN 0.291 nan 8.300 nan 0.000 0.445 21 E N 1.937 122.378 120.200 0.401 0.000 2.331 21 E HA 0.352 4.702 4.350 -0.000 0.000 0.275 21 E C -1.758 174.988 176.600 0.244 0.000 0.895 21 E CA -0.755 55.849 56.400 0.341 0.000 0.753 21 E CB 2.349 32.311 29.700 0.437 0.000 1.216 21 E HN 0.728 nan 8.360 nan 0.000 0.434 22 Q N 4.198 124.103 119.800 0.175 0.000 2.589 22 Q HA 0.192 4.532 4.340 -0.000 0.000 0.245 22 Q C 0.035 176.092 176.000 0.094 0.000 0.931 22 Q CA -0.582 55.299 55.803 0.129 0.000 0.730 22 Q CB 0.782 29.592 28.738 0.119 0.000 1.315 22 Q HN 0.419 nan 8.270 nan 0.000 0.469 23 K N 0.995 121.443 120.400 0.079 0.000 2.063 23 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 23 K C 0.102 176.730 176.600 0.047 0.000 1.048 23 K CA 1.260 57.582 56.287 0.057 0.000 0.928 23 K CB 0.249 32.775 32.500 0.042 0.000 0.713 23 K HN 0.538 nan 8.250 nan 0.000 0.442 24 E N 0.125 120.353 120.200 0.047 0.000 2.221 24 E HA 0.108 4.458 4.350 -0.000 0.000 0.268 24 E C 0.730 177.354 176.600 0.040 0.000 0.933 24 E CA -0.289 56.133 56.400 0.037 0.000 0.809 24 E CB 1.917 31.636 29.700 0.032 0.000 1.190 24 E HN -0.066 nan 8.360 nan 0.000 0.406 25 S N 2.424 118.143 115.700 0.032 0.000 2.452 25 S HA -0.254 4.216 4.470 -0.000 0.000 0.253 25 S C 0.876 175.497 174.600 0.035 0.000 1.061 25 S CA 1.868 60.086 58.200 0.029 0.000 1.273 25 S CB -0.119 63.093 63.200 0.020 0.000 1.191 25 S HN 0.493 nan 8.310 nan 0.000 0.430 26 N N 1.421 120.140 118.700 0.031 0.000 2.610 26 N HA 0.386 5.126 4.740 -0.000 0.000 0.309 26 N C -0.070 175.466 175.510 0.043 0.000 1.536 26 N CA 0.408 53.480 53.050 0.036 0.000 0.954 26 N CB 0.581 39.081 38.487 0.020 0.000 1.310 26 N HN 0.495 nan 8.380 nan 0.000 0.502 27 G N 0.392 109.222 108.800 0.049 0.000 2.583 27 G HA2 0.452 4.412 3.960 -0.000 0.000 0.280 27 G HA3 0.452 4.412 3.960 -0.000 0.000 0.280 27 G C -2.630 172.310 174.900 0.066 0.000 1.376 27 G CA -1.002 44.128 45.100 0.051 0.000 1.043 27 G HN 0.008 nan 8.290 nan 0.000 0.538 28 P HA 0.277 nan 4.420 nan 0.000 0.269 28 P C -0.606 176.756 177.300 0.102 0.000 1.209 28 P CA -0.259 62.888 63.100 0.078 0.000 0.776 28 P CB 1.176 32.913 31.700 0.061 0.000 0.876 29 V N 3.696 123.687 119.914 0.128 0.000 2.370 29 V HA 0.252 4.372 4.120 -0.000 0.000 0.283 29 V C 0.489 176.694 176.094 0.184 0.000 1.023 29 V CA -0.621 61.784 62.300 0.175 0.000 0.857 29 V CB 1.184 33.135 31.823 0.213 0.000 0.985 29 V HN 0.441 nan 8.190 nan 0.000 0.443 30 K N 4.097 124.623 120.400 0.211 0.000 2.258 30 K HA 0.534 4.854 4.320 -0.000 0.000 0.284 30 K C -1.195 175.591 176.600 0.310 0.000 1.051 30 K CA -0.300 56.130 56.287 0.237 0.000 0.923 30 K CB 1.252 33.876 32.500 0.207 0.000 1.046 30 K HN 0.502 nan 8.250 nan 0.000 0.474 31 V N 6.362 126.396 119.914 0.201 0.000 2.350 31 V HA 0.441 4.561 4.120 -0.000 0.000 0.285 31 V C -0.875 175.268 176.094 0.081 0.000 1.014 31 V CA -0.680 61.590 62.300 -0.049 0.000 0.831 31 V CB 0.175 31.951 31.823 -0.078 0.000 1.000 31 V HN 0.901 nan 8.190 nan 0.000 0.433 32 W N 3.962 125.126 121.300 -0.227 0.000 3.062 32 W HA 0.966 5.626 4.660 -0.000 0.000 0.336 32 W C 0.019 176.446 176.519 -0.153 0.000 1.224 32 W CA -0.113 57.140 57.345 -0.153 0.000 1.159 32 W CB 1.473 30.875 29.460 -0.097 0.000 1.454 32 W HN 0.964 nan 8.180 nan 0.000 0.569 33 G N 0.470 109.239 108.800 -0.051 0.000 2.334 33 G HA2 0.436 4.396 3.960 -0.000 0.000 0.249 33 G HA3 0.436 4.396 3.960 -0.000 0.000 0.249 33 G C -1.348 173.511 174.900 -0.068 0.000 1.327 33 G CA -0.215 44.795 45.100 -0.150 0.000 0.979 33 G HN 1.419 nan 8.290 nan 0.000 0.471 34 S N -1.105 114.539 115.700 -0.094 0.000 2.537 34 S HA 0.754 5.224 4.470 -0.000 0.000 0.270 34 S C -1.399 173.146 174.600 -0.092 0.000 1.142 34 S CA -0.634 57.517 58.200 -0.081 0.000 0.870 34 S CB 1.197 64.372 63.200 -0.042 0.000 1.112 34 S HN 0.940 nan 8.310 nan 0.000 0.466 35 I N 3.907 124.413 120.570 -0.107 0.000 2.545 35 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 35 I C -0.315 175.747 176.117 -0.091 0.000 1.040 35 I CA -0.823 60.417 61.300 -0.099 0.000 1.068 35 I CB 2.297 40.218 38.000 -0.132 0.000 1.251 35 I HN 0.727 nan 8.210 nan 0.000 0.424 36 K N 2.702 123.059 120.400 -0.073 0.000 2.346 36 K HA 0.829 5.149 4.320 -0.000 0.000 0.238 36 K C 0.534 177.094 176.600 -0.068 0.000 1.039 36 K CA -0.330 55.918 56.287 -0.065 0.000 0.861 36 K CB 2.006 34.480 32.500 -0.043 0.000 1.278 36 K HN 0.746 nan 8.250 nan 0.000 0.460 37 G N -0.051 108.715 108.800 -0.056 0.000 2.176 37 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 37 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 37 G C -0.228 174.637 174.900 -0.060 0.000 0.979 37 G CA 0.215 45.287 45.100 -0.047 0.000 0.641 37 G HN 0.357 nan 8.290 nan 0.000 0.530 38 L N 1.866 123.028 121.223 -0.101 0.000 2.375 38 L HA 0.535 4.875 4.340 -0.000 0.000 0.271 38 L C 1.478 178.331 176.870 -0.028 0.000 1.107 38 L CA -0.257 54.484 54.840 -0.165 0.000 0.806 38 L CB 1.159 42.981 42.059 -0.396 0.000 1.146 38 L HN 0.339 nan 8.230 nan 0.000 0.447 39 T N -1.221 113.388 114.554 0.092 0.000 2.930 39 T HA 0.079 4.429 4.350 -0.000 0.000 0.306 39 T C 0.057 174.892 174.700 0.224 0.000 1.045 39 T CA -0.735 61.461 62.100 0.160 0.000 1.134 39 T CB 0.917 69.893 68.868 0.180 0.000 0.961 39 T HN 0.615 nan 8.240 nan 0.000 0.545 40 E N 1.243 121.514 120.200 0.119 0.000 2.442 40 E HA 0.386 4.736 4.350 -0.000 0.000 0.262 40 E C 0.860 177.526 176.600 0.111 0.000 1.004 40 E CA 0.872 57.331 56.400 0.098 0.000 0.928 40 E CB -0.321 29.409 29.700 0.050 0.000 0.937 40 E HN 1.083 nan 8.360 nan 0.000 0.446 41 G N 2.611 111.475 108.800 0.106 0.000 2.295 41 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.195 41 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.195 41 G C -1.183 173.773 174.900 0.093 0.000 1.269 41 G CA -0.466 44.668 45.100 0.057 0.000 1.170 41 G HN 0.530 nan 8.290 nan 0.000 0.511 42 L N 1.163 122.374 121.223 -0.020 0.000 2.325 42 L HA 0.717 5.057 4.340 -0.000 0.000 0.278 42 L C -0.215 176.564 176.870 -0.152 0.000 1.023 42 L CA -0.929 53.914 54.840 0.005 0.000 0.811 42 L CB 1.878 43.936 42.059 -0.002 0.000 1.249 42 L HN 0.614 nan 8.230 nan 0.000 0.431 43 H N 1.100 120.196 119.070 0.042 0.000 2.856 43 H HA 0.213 4.769 4.556 0.000 0.000 0.355 43 H C -0.209 175.178 175.328 0.099 0.000 1.079 43 H CA -0.729 55.367 56.048 0.081 0.000 1.240 43 H CB 2.235 32.039 29.762 0.070 0.000 1.701 43 H HN 0.787 nan 8.280 nan 0.000 0.527 44 G N 1.791 110.728 108.800 0.229 0.000 2.353 44 G HA2 0.185 4.145 3.960 -0.000 0.000 0.239 44 G HA3 0.185 4.145 3.960 -0.000 0.000 0.239 44 G C -0.951 173.937 174.900 -0.020 0.000 1.295 44 G CA 0.181 45.332 45.100 0.084 0.000 0.884 44 G HN 0.372 nan 8.290 nan 0.000 0.537 45 F N 2.912 122.446 119.950 -0.694 0.000 2.659 45 F HA 0.500 5.027 4.527 -0.000 0.000 0.342 45 F C -0.534 174.967 175.800 -0.498 0.000 1.168 45 F CA -0.956 56.813 58.000 -0.386 0.000 1.003 45 F CB 1.214 40.133 39.000 -0.134 0.000 1.267 45 F HN 0.625 nan 8.300 nan 0.000 0.463 46 H N 2.929 121.889 119.070 -0.183 0.000 2.930 46 H HA 0.581 5.137 4.556 -0.000 0.000 0.371 46 H C -1.236 174.022 175.328 -0.116 0.000 1.169 46 H CA -1.302 54.615 56.048 -0.217 0.000 1.157 46 H CB 2.018 31.502 29.762 -0.464 0.000 1.789 46 H HN 0.218 nan 8.280 nan 0.000 0.547 47 V N 3.384 123.312 119.914 0.024 0.000 2.432 47 V HA 0.080 4.200 4.120 -0.000 0.000 0.271 47 V C 0.347 176.513 176.094 0.121 0.000 1.046 47 V CA -0.248 62.092 62.300 0.065 0.000 0.945 47 V CB -0.139 31.715 31.823 0.052 0.000 0.992 47 V HN 0.733 nan 8.190 nan 0.000 0.471 48 H N 2.850 121.940 119.070 0.033 0.000 2.488 48 H HA 0.210 4.766 4.556 -0.000 0.000 0.347 48 H C 0.899 176.152 175.328 -0.124 0.000 1.174 48 H CA -0.406 55.663 56.048 0.035 0.000 1.307 48 H CB 2.144 31.948 29.762 0.069 0.000 1.517 48 H HN 0.734 nan 8.280 nan 0.000 0.554 49 E N 1.721 121.826 120.200 -0.158 0.000 2.077 49 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 49 E C -0.431 175.851 176.600 -0.531 0.000 0.989 49 E CA 1.037 57.153 56.400 -0.474 0.000 0.800 49 E CB 0.249 29.460 29.700 -0.814 0.000 0.746 49 E HN 0.246 nan 8.360 nan 0.000 0.452 50 F N -0.583 119.360 119.950 -0.011 0.000 2.421 50 F HA 0.419 4.946 4.527 0.000 0.000 0.337 50 F C 0.980 176.749 175.800 -0.051 0.000 1.105 50 F CA -0.894 57.081 58.000 -0.042 0.000 1.049 50 F CB 1.645 40.637 39.000 -0.013 0.000 1.139 50 F HN -0.139 nan 8.300 nan 0.000 0.479 51 G N 1.278 110.147 108.800 0.115 0.000 3.581 51 G HA2 0.091 4.051 3.960 -0.000 0.000 0.255 51 G HA3 0.091 4.051 3.960 -0.000 0.000 0.255 51 G C -0.732 174.195 174.900 0.045 0.000 1.121 51 G CA -0.127 44.995 45.100 0.035 0.000 1.739 51 G HN 0.507 nan 8.290 nan 0.000 0.646 52 D N 0.431 120.880 120.400 0.082 0.000 2.453 52 D HA 0.115 4.755 4.640 -0.000 0.000 0.238 52 D C -0.082 176.235 176.300 0.029 0.000 1.088 52 D CA -0.520 53.505 54.000 0.041 0.000 0.854 52 D CB 0.717 41.536 40.800 0.032 0.000 1.076 52 D HN 0.220 nan 8.370 nan 0.000 0.533 53 N N 2.734 121.437 118.700 0.004 0.000 2.328 53 N HA -0.041 4.699 4.740 -0.000 0.000 0.247 53 N C 0.934 176.438 175.510 -0.009 0.000 1.165 53 N CA -0.006 53.041 53.050 -0.005 0.000 0.873 53 N CB 0.577 39.057 38.487 -0.012 0.000 1.125 53 N HN 0.377 nan 8.380 nan 0.000 0.513 54 T N -2.690 111.857 114.554 -0.011 0.000 2.915 54 T HA 0.043 4.393 4.350 -0.000 0.000 0.269 54 T C 1.203 175.895 174.700 -0.013 0.000 1.071 54 T CA 0.879 62.969 62.100 -0.015 0.000 1.132 54 T CB 0.031 68.885 68.868 -0.023 0.000 0.878 54 T HN 0.185 nan 8.240 nan 0.000 0.479 55 A N 0.341 123.156 122.820 -0.009 0.000 2.812 55 A HA 0.756 5.076 4.320 -0.000 0.000 0.294 55 A C 1.115 178.695 177.584 -0.006 0.000 1.014 55 A CA 0.016 52.049 52.037 -0.007 0.000 1.024 55 A CB -0.588 18.410 19.000 -0.004 0.000 1.162 55 A HN 1.164 nan 8.150 nan 0.000 0.511 56 G N -0.882 107.912 108.800 -0.011 0.000 2.498 56 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.245 56 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.245 56 G C 0.968 175.853 174.900 -0.024 0.000 1.204 56 G CA -0.037 45.053 45.100 -0.017 0.000 0.933 56 G HN 0.758 nan 8.290 nan 0.000 0.574 57 C N 0.513 119.790 119.300 -0.040 0.000 2.495 57 C HA 0.206 4.666 4.460 -0.000 0.000 0.275 57 C C 3.125 178.081 174.990 -0.056 0.000 1.392 57 C CA 1.805 60.780 59.018 -0.073 0.000 1.766 57 C CB -1.387 26.283 27.740 -0.116 0.000 1.933 57 C HN 0.852 nan 8.230 nan 0.000 0.519 58 T N 1.653 116.196 114.554 -0.018 0.000 2.737 58 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 58 T C 1.842 176.572 174.700 0.050 0.000 1.040 58 T CA 2.150 64.260 62.100 0.017 0.000 1.142 58 T CB -0.313 68.567 68.868 0.020 0.000 0.861 58 T HN 0.647 nan 8.240 nan 0.000 0.456 59 S N 1.527 117.253 115.700 0.044 0.000 2.507 59 S HA 0.105 4.575 4.470 -0.000 0.000 0.235 59 S C 2.392 177.092 174.600 0.167 0.000 0.988 59 S CA 0.571 58.816 58.200 0.074 0.000 0.944 59 S CB -0.366 62.852 63.200 0.032 0.000 0.762 59 S HN 0.598 nan 8.310 nan 0.000 0.526 60 A N 1.386 124.285 122.820 0.131 0.000 2.121 60 A HA 0.415 4.735 4.320 -0.000 0.000 0.218 60 A C 1.544 179.283 177.584 0.259 0.000 1.154 60 A CA 0.934 53.072 52.037 0.169 0.000 0.679 60 A CB -1.145 17.861 19.000 0.010 0.000 0.795 60 A HN 0.909 nan 8.150 nan 0.000 0.458 61 G N -1.056 107.917 108.800 0.288 0.000 2.593 61 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.237 61 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.237 61 G C -2.701 172.326 174.900 0.213 0.000 1.312 61 G CA -0.162 45.084 45.100 0.242 0.000 0.896 61 G HN 0.540 nan 8.290 nan 0.000 0.574 62 P HA 0.361 nan 4.420 nan 0.000 0.281 62 P C -0.089 177.078 177.300 -0.221 0.000 1.281 62 P CA -0.558 62.486 63.100 -0.093 0.000 0.811 62 P CB 0.324 31.916 31.700 -0.181 0.000 1.154 63 H N -0.813 117.951 119.070 -0.510 0.000 3.038 63 H HA -0.054 4.502 4.556 -0.000 0.000 0.338 63 H C 0.098 175.246 175.328 -0.300 0.000 1.041 63 H CA -0.529 55.210 56.048 -0.515 0.000 1.394 63 H CB -0.110 29.454 29.762 -0.330 0.000 1.357 63 H HN 0.296 nan 8.280 nan 0.000 0.600 64 F N 3.104 122.936 119.950 -0.196 0.000 2.541 64 F HA 0.019 4.546 4.527 0.000 0.000 0.378 64 F C 0.145 175.822 175.800 -0.205 0.000 1.068 64 F CA -0.583 57.293 58.000 -0.206 0.000 1.199 64 F CB -0.043 38.868 39.000 -0.148 0.000 1.091 64 F HN 0.481 nan 8.300 nan 0.000 0.555 65 N N 7.538 125.928 118.700 -0.517 0.000 2.711 65 N HA 0.360 5.100 4.740 -0.000 0.000 0.263 65 N C -2.296 172.945 175.510 -0.449 0.000 1.667 65 N CA -1.475 51.274 53.050 -0.502 0.000 0.785 65 N CB 0.610 38.821 38.487 -0.461 0.000 1.231 65 N HN 0.188 nan 8.380 nan 0.000 0.503 66 P HA 0.046 nan 4.420 nan 0.000 0.223 66 P C 0.786 177.984 177.300 -0.169 0.000 1.151 66 P CA 0.824 63.709 63.100 -0.358 0.000 0.787 66 P CB 0.495 31.945 31.700 -0.416 0.000 0.788 67 L N -1.799 119.308 121.223 -0.194 0.000 2.640 67 L HA 0.183 4.523 4.340 -0.000 0.000 0.230 67 L C 0.272 177.107 176.870 -0.058 0.000 1.123 67 L CA -0.081 54.709 54.840 -0.084 0.000 0.900 67 L CB -0.456 41.558 42.059 -0.076 0.000 1.146 67 L HN -0.199 nan 8.230 nan 0.000 0.484 68 S N 1.087 116.742 115.700 -0.076 0.000 3.524 68 S HA -0.186 4.284 4.470 -0.000 0.000 0.377 68 S C 0.449 175.048 174.600 -0.002 0.000 0.949 68 S CA 0.687 58.863 58.200 -0.041 0.000 1.264 68 S CB -1.016 62.166 63.200 -0.029 0.000 0.918 68 S HN 0.477 nan 8.310 nan 0.000 0.517 69 R N 0.375 120.895 120.500 0.034 0.000 2.810 69 R HA 0.564 4.904 4.340 -0.000 0.000 0.245 69 R C 0.134 176.506 176.300 0.120 0.000 1.168 69 R CA -0.994 55.135 56.100 0.048 0.000 1.096 69 R CB 0.894 31.198 30.300 0.007 0.000 1.259 69 R HN 0.133 nan 8.270 nan 0.000 0.518 70 K N 0.686 121.093 120.400 0.012 0.000 2.098 70 K HA 0.120 4.440 4.320 -0.000 0.000 0.261 70 K C -0.404 176.011 176.600 -0.308 0.000 0.987 70 K CA -0.565 55.707 56.287 -0.024 0.000 0.916 70 K CB 0.918 33.402 32.500 -0.026 0.000 1.039 70 K HN 0.455 nan 8.250 nan 0.000 0.455 71 H N -0.076 118.666 119.070 -0.547 0.000 3.038 71 H HA 0.161 4.717 4.556 -0.000 0.000 0.338 71 H C 0.067 175.181 175.328 -0.358 0.000 1.041 71 H CA 1.395 56.985 56.048 -0.764 0.000 1.394 71 H CB 0.458 30.010 29.762 -0.350 0.000 1.357 71 H HN 0.696 nan 8.280 nan 0.000 0.600 72 G N 1.864 110.105 108.800 -0.931 0.000 2.749 72 G HA2 0.505 4.465 3.960 -0.000 0.000 0.300 72 G HA3 0.505 4.465 3.960 -0.000 0.000 0.300 72 G C -0.383 174.193 174.900 -0.540 0.000 1.352 72 G CA -0.510 44.255 45.100 -0.558 0.000 0.789 72 G HN 0.899 nan 8.290 nan 0.000 0.509 73 G N -1.108 107.543 108.800 -0.248 0.000 2.522 73 G HA2 0.545 4.505 3.960 -0.000 0.000 0.304 73 G HA3 0.545 4.505 3.960 -0.000 0.000 0.304 73 G C -1.520 173.322 174.900 -0.096 0.000 1.210 73 G CA -1.021 44.000 45.100 -0.130 0.000 0.960 73 G HN 0.322 nan 8.290 nan 0.000 0.497 74 P HA 0.009 nan 4.420 nan 0.000 0.221 74 P C 1.446 178.738 177.300 -0.013 0.000 1.150 74 P CA 0.866 63.960 63.100 -0.011 0.000 0.800 74 P CB 0.298 32.016 31.700 0.031 0.000 0.787 75 K N -0.649 119.741 120.400 -0.016 0.000 2.418 75 K HA 0.093 4.413 4.320 -0.000 0.000 0.195 75 K C 0.216 176.801 176.600 -0.026 0.000 1.035 75 K CA 0.465 56.745 56.287 -0.013 0.000 1.003 75 K CB -0.533 31.963 32.500 -0.007 0.000 0.793 75 K HN 0.278 nan 8.250 nan 0.000 0.494 76 D N 1.319 121.691 120.400 -0.046 0.000 2.304 76 D HA 0.059 4.699 4.640 -0.000 0.000 0.247 76 D C 0.934 177.200 176.300 -0.056 0.000 1.089 76 D CA -0.034 53.932 54.000 -0.057 0.000 0.910 76 D CB 1.285 42.032 40.800 -0.087 0.000 1.199 76 D HN 0.032 nan 8.370 nan 0.000 0.426 77 E N 0.325 120.497 120.200 -0.046 0.000 2.170 77 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 77 E C -0.004 176.564 176.600 -0.053 0.000 0.981 77 E CA 0.415 56.791 56.400 -0.039 0.000 0.830 77 E CB 0.386 30.072 29.700 -0.025 0.000 0.775 77 E HN 0.311 nan 8.360 nan 0.000 0.470 78 E N 2.017 122.178 120.200 -0.065 0.000 2.003 78 E HA 0.100 4.450 4.350 -0.000 0.000 0.279 78 E C -0.189 176.326 176.600 -0.143 0.000 1.132 78 E CA 0.161 56.510 56.400 -0.085 0.000 0.888 78 E CB 0.269 29.925 29.700 -0.074 0.000 1.056 78 E HN 0.239 nan 8.360 nan 0.000 0.399 79 R N 1.287 121.692 120.500 -0.157 0.000 2.716 79 R HA 0.424 4.764 4.340 -0.000 0.000 0.271 79 R C -0.653 175.544 176.300 -0.171 0.000 1.028 79 R CA -0.863 55.088 56.100 -0.249 0.000 0.883 79 R CB 0.923 31.108 30.300 -0.191 0.000 1.250 79 R HN 0.306 nan 8.270 nan 0.000 0.465 80 H N -0.220 118.776 119.070 -0.124 0.000 2.615 80 H HA 0.115 4.671 4.556 0.000 0.000 0.363 80 H C 1.059 176.285 175.328 -0.171 0.000 1.148 80 H CA -0.707 55.258 56.048 -0.138 0.000 1.401 80 H CB 1.676 31.405 29.762 -0.055 0.000 1.461 80 H HN 0.259 nan 8.280 nan 0.000 0.588 81 V N 2.470 122.290 119.914 -0.156 0.000 2.324 81 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 81 V C 2.315 178.391 176.094 -0.030 0.000 1.060 81 V CA 2.427 64.599 62.300 -0.213 0.000 1.042 81 V CB -0.753 30.737 31.823 -0.555 0.000 0.650 81 V HN 1.088 nan 8.190 nan 0.000 0.450 82 G N -0.839 107.980 108.800 0.032 0.000 2.679 82 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.212 82 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.212 82 G C 0.306 175.244 174.900 0.063 0.000 1.137 82 G CA 0.021 45.179 45.100 0.098 0.000 0.787 82 G HN 0.470 nan 8.290 nan 0.000 0.534 83 D N 0.686 121.121 120.400 0.060 0.000 2.367 83 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 83 D C 1.059 177.410 176.300 0.084 0.000 1.300 83 D CA 0.119 54.162 54.000 0.071 0.000 0.959 83 D CB 1.087 41.833 40.800 -0.090 0.000 1.064 83 D HN 0.126 nan 8.370 nan 0.000 0.509 84 L N 1.455 122.756 121.223 0.130 0.000 2.667 84 L HA 0.232 4.572 4.340 -0.000 0.000 0.232 84 L C 1.505 178.472 176.870 0.162 0.000 1.138 84 L CA -0.183 54.742 54.840 0.143 0.000 0.921 84 L CB -0.188 41.986 42.059 0.192 0.000 1.180 84 L HN 0.558 nan 8.230 nan 0.000 0.487 85 G N 0.814 109.699 108.800 0.141 0.000 2.512 85 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 85 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 85 G C -0.283 174.684 174.900 0.112 0.000 1.199 85 G CA -0.520 44.653 45.100 0.122 0.000 0.941 85 G HN 0.253 nan 8.290 nan 0.000 0.569 86 N N 0.277 119.031 118.700 0.091 0.000 2.417 86 N HA 0.600 5.340 4.740 -0.000 0.000 0.300 86 N C 0.288 175.814 175.510 0.027 0.000 1.102 86 N CA 0.290 53.385 53.050 0.075 0.000 0.886 86 N CB 1.924 40.450 38.487 0.064 0.000 1.203 86 N HN 1.153 nan 8.380 nan 0.000 0.496 87 V N -1.242 118.669 119.914 -0.005 0.000 2.850 87 V HA 0.678 4.798 4.120 -0.000 0.000 0.315 87 V C 0.158 176.249 176.094 -0.005 0.000 1.064 87 V CA -0.591 61.648 62.300 -0.102 0.000 0.979 87 V CB 1.608 33.243 31.823 -0.314 0.000 1.039 87 V HN 0.524 nan 8.190 nan 0.000 0.452 88 T N 2.844 117.383 114.554 -0.026 0.000 2.786 88 T HA 0.750 5.100 4.350 -0.000 0.000 0.283 88 T C -0.004 174.700 174.700 0.006 0.000 0.992 88 T CA 0.029 62.140 62.100 0.018 0.000 0.954 88 T CB 1.204 70.074 68.868 0.003 0.000 0.934 88 T HN 1.283 nan 8.240 nan 0.000 0.440 89 A N 2.884 125.735 122.820 0.051 0.000 2.301 89 A HA 0.830 5.150 4.320 -0.000 0.000 0.312 89 A C 0.813 178.412 177.584 0.025 0.000 1.182 89 A CA -0.592 51.455 52.037 0.016 0.000 0.826 89 A CB 0.585 19.590 19.000 0.008 0.000 1.134 89 A HN 0.908 nan 8.150 nan 0.000 0.501 90 G N 0.360 109.163 108.800 0.005 0.000 2.508 90 G HA2 0.343 4.303 3.960 -0.000 0.000 0.278 90 G HA3 0.343 4.303 3.960 -0.000 0.000 0.278 90 G C 0.637 175.543 174.900 0.011 0.000 1.389 90 G CA -0.476 44.629 45.100 0.007 0.000 1.050 90 G HN 0.741 nan 8.290 nan 0.000 0.522 91 K N -0.107 120.298 120.400 0.009 0.000 2.147 91 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 91 K C 2.135 178.738 176.600 0.004 0.000 1.049 91 K CA 1.586 57.879 56.287 0.009 0.000 0.936 91 K CB -0.154 32.350 32.500 0.007 0.000 0.722 91 K HN 0.623 nan 8.250 nan 0.000 0.446 92 D N -0.002 120.398 120.400 -0.001 0.000 2.172 92 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 92 D C 1.419 177.713 176.300 -0.009 0.000 0.999 92 D CA 1.771 55.768 54.000 -0.006 0.000 0.856 92 D CB -0.526 40.268 40.800 -0.010 0.000 0.934 92 D HN 0.359 nan 8.370 nan 0.000 0.453 93 G N -1.411 107.383 108.800 -0.010 0.000 2.194 93 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.236 93 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.236 93 G C 0.088 174.962 174.900 -0.044 0.000 0.987 93 G CA 0.161 45.249 45.100 -0.020 0.000 0.635 93 G HN 0.507 nan 8.290 nan 0.000 0.520 94 V N 1.300 121.191 119.914 -0.039 0.000 2.394 94 V HA 0.754 4.874 4.120 -0.000 0.000 0.282 94 V C 0.604 176.662 176.094 -0.058 0.000 1.031 94 V CA -0.093 62.176 62.300 -0.051 0.000 0.881 94 V CB 1.554 33.355 31.823 -0.037 0.000 0.982 94 V HN 1.146 nan 8.190 nan 0.000 0.451 95 A N 4.970 127.738 122.820 -0.088 0.000 2.273 95 A HA 0.509 4.829 4.320 -0.000 0.000 0.320 95 A C 0.155 177.676 177.584 -0.105 0.000 1.358 95 A CA -0.671 51.306 52.037 -0.100 0.000 0.910 95 A CB -0.101 18.811 19.000 -0.145 0.000 1.159 95 A HN 0.783 nan 8.150 nan 0.000 0.526 96 N N 1.173 119.829 118.700 -0.073 0.000 2.492 96 N HA 0.282 5.022 4.740 -0.000 0.000 0.262 96 N C -0.547 174.910 175.510 -0.088 0.000 1.202 96 N CA 0.271 53.285 53.050 -0.060 0.000 0.926 96 N CB 1.516 39.986 38.487 -0.029 0.000 1.078 96 N HN 0.313 nan 8.380 nan 0.000 0.454 97 V N 0.858 120.721 119.914 -0.084 0.000 2.540 97 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 97 V C -0.032 176.061 176.094 -0.002 0.000 1.035 97 V CA -0.600 61.629 62.300 -0.119 0.000 0.873 97 V CB 1.782 33.452 31.823 -0.255 0.000 0.992 97 V HN 0.686 nan 8.190 nan 0.000 0.428 98 S N 5.027 120.730 115.700 0.004 0.000 2.614 98 S HA 0.703 5.173 4.470 -0.000 0.000 0.259 98 S C -1.278 173.348 174.600 0.044 0.000 1.118 98 S CA -0.292 57.945 58.200 0.062 0.000 1.065 98 S CB 0.434 63.656 63.200 0.037 0.000 1.121 98 S HN 0.567 nan 8.310 nan 0.000 0.458 99 I N 2.997 123.612 120.570 0.075 0.000 2.647 99 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 99 I C -0.419 175.753 176.117 0.093 0.000 1.078 99 I CA -0.572 60.775 61.300 0.078 0.000 1.048 99 I CB 2.325 40.389 38.000 0.108 0.000 1.239 99 I HN 0.540 nan 8.210 nan 0.000 0.421 100 E N 3.940 124.186 120.200 0.076 0.000 2.165 100 E HA 0.399 4.749 4.350 -0.000 0.000 0.266 100 E C -1.750 174.899 176.600 0.082 0.000 0.889 100 E CA -0.533 55.916 56.400 0.080 0.000 0.756 100 E CB 1.593 31.325 29.700 0.055 0.000 1.131 100 E HN 0.493 nan 8.360 nan 0.000 0.411 101 D N 2.491 122.952 120.400 0.101 0.000 2.649 101 D HA 0.298 4.938 4.640 -0.000 0.000 0.249 101 D C 0.148 176.504 176.300 0.093 0.000 1.112 101 D CA -0.469 53.589 54.000 0.096 0.000 0.850 101 D CB 1.112 41.981 40.800 0.115 0.000 1.399 101 D HN 0.386 nan 8.370 nan 0.000 0.503 102 R N 2.153 122.698 120.500 0.075 0.000 2.312 102 R HA 0.149 4.489 4.340 -0.000 0.000 0.205 102 R C 1.138 177.489 176.300 0.085 0.000 0.904 102 R CA 0.100 56.244 56.100 0.074 0.000 1.052 102 R CB 0.541 30.874 30.300 0.055 0.000 1.014 102 R HN 0.277 nan 8.270 nan 0.000 0.503 103 V N 1.964 121.928 119.914 0.083 0.000 2.500 103 V HA 0.015 4.135 4.120 -0.000 0.000 0.243 103 V C 1.421 177.587 176.094 0.121 0.000 1.039 103 V CA 0.660 63.012 62.300 0.087 0.000 1.053 103 V CB -0.141 31.701 31.823 0.032 0.000 0.695 103 V HN 0.231 nan 8.190 nan 0.000 0.463 104 I N -1.489 119.153 120.570 0.120 0.000 3.138 104 I HA 0.512 4.682 4.170 -0.000 0.000 0.288 104 I C 0.160 176.377 176.117 0.166 0.000 1.148 104 I CA 0.376 61.770 61.300 0.156 0.000 1.315 104 I CB 0.950 39.046 38.000 0.161 0.000 1.426 104 I HN 0.116 nan 8.210 nan 0.000 0.615 105 S N 1.555 117.353 115.700 0.164 0.000 2.615 105 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 105 S C -0.203 174.448 174.600 0.085 0.000 1.161 105 S CA -0.848 57.430 58.200 0.130 0.000 0.817 105 S CB 1.562 64.842 63.200 0.134 0.000 1.131 105 S HN 0.700 nan 8.310 nan 0.000 0.467 106 L N 2.063 123.325 121.223 0.064 0.000 2.808 106 L HA 0.386 4.726 4.340 -0.000 0.000 0.246 106 L C 0.345 177.226 176.870 0.019 0.000 1.153 106 L CA -0.008 54.846 54.840 0.023 0.000 0.956 106 L CB 0.497 42.579 42.059 0.038 0.000 1.270 106 L HN 0.658 nan 8.230 nan 0.000 0.528 107 S N -1.318 114.404 115.700 0.035 0.000 2.596 107 S HA 0.834 5.304 4.470 -0.000 0.000 0.270 107 S C -0.103 174.518 174.600 0.035 0.000 1.155 107 S CA -0.033 58.183 58.200 0.027 0.000 0.827 107 S CB 2.340 65.554 63.200 0.023 0.000 1.130 107 S HN 0.329 nan 8.310 nan 0.000 0.467 108 G N 1.986 110.800 108.800 0.024 0.000 2.681 108 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 108 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 108 G C 0.287 175.213 174.900 0.042 0.000 1.353 108 G CA 0.484 45.593 45.100 0.014 0.000 0.872 108 G HN 1.447 nan 8.290 nan 0.000 0.557 109 E N -1.272 118.936 120.200 0.013 0.000 2.274 109 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 109 E C 1.446 178.228 176.600 0.305 0.000 0.996 109 E CA 1.597 58.051 56.400 0.090 0.000 0.840 109 E CB -0.146 29.565 29.700 0.018 0.000 0.772 109 E HN 0.788 nan 8.360 nan 0.000 0.491 110 H N 0.427 119.582 119.070 0.142 0.000 2.507 110 H HA 0.249 4.805 4.556 0.000 0.000 0.294 110 H C -0.085 175.384 175.328 0.235 0.000 1.064 110 H CA -0.642 55.544 56.048 0.230 0.000 1.138 110 H CB 0.627 30.456 29.762 0.111 0.000 1.515 110 H HN -0.005 nan 8.280 nan 0.000 0.547 111 S N 1.584 117.426 115.700 0.236 0.000 2.549 111 S HA 0.047 4.517 4.470 -0.000 0.000 0.283 111 S C 1.317 175.902 174.600 -0.025 0.000 1.320 111 S CA -0.578 57.674 58.200 0.085 0.000 1.058 111 S CB 0.226 63.441 63.200 0.025 0.000 0.882 111 S HN 0.559 nan 8.310 nan 0.000 0.498 112 I N 3.272 123.788 120.570 -0.091 0.000 3.928 112 I HA 0.406 4.576 4.170 -0.000 0.000 0.335 112 I C -0.108 175.845 176.117 -0.273 0.000 1.325 112 I CA -0.491 60.673 61.300 -0.226 0.000 1.107 112 I CB 0.032 37.928 38.000 -0.174 0.000 1.014 112 I HN 0.388 nan 8.210 nan 0.000 0.400 113 I N 3.601 124.045 120.570 -0.209 0.000 2.618 113 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 113 I C 1.474 177.495 176.117 -0.161 0.000 1.146 113 I CA 1.139 62.327 61.300 -0.188 0.000 1.425 113 I CB 0.095 38.021 38.000 -0.123 0.000 1.383 113 I HN 0.595 nan 8.210 nan 0.000 0.562 114 G N 5.894 114.607 108.800 -0.145 0.000 2.159 114 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.256 114 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.256 114 G C 0.490 175.318 174.900 -0.120 0.000 0.977 114 G CA -0.101 44.935 45.100 -0.107 0.000 0.652 114 G HN 0.632 nan 8.290 nan 0.000 0.531 115 R N -0.767 119.625 120.500 -0.180 0.000 2.867 115 R HA 0.737 5.077 4.340 -0.000 0.000 0.227 115 R C -0.535 175.690 176.300 -0.124 0.000 1.372 115 R CA -0.357 55.631 56.100 -0.187 0.000 1.083 115 R CB 0.722 30.811 30.300 -0.352 0.000 1.596 115 R HN 0.116 nan 8.270 nan 0.000 0.522 116 T N 1.545 116.053 114.554 -0.076 0.000 2.792 116 T HA 0.335 4.685 4.350 -0.000 0.000 0.280 116 T C -0.317 174.374 174.700 -0.014 0.000 0.990 116 T CA -0.699 61.380 62.100 -0.035 0.000 0.960 116 T CB 1.142 70.004 68.868 -0.011 0.000 0.939 116 T HN 0.132 nan 8.240 nan 0.000 0.439 117 M N 3.531 123.112 119.600 -0.031 0.000 2.211 117 M HA 0.469 4.949 4.480 -0.000 0.000 0.356 117 M C -0.053 176.216 176.300 -0.051 0.000 1.216 117 M CA -0.687 54.578 55.300 -0.059 0.000 1.134 117 M CB 0.888 33.480 32.600 -0.013 0.000 1.564 117 M HN 0.530 nan 8.290 nan 0.000 0.463 118 V N 4.424 124.306 119.914 -0.053 0.000 2.925 118 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 118 V C -1.830 174.287 176.094 0.039 0.000 1.104 118 V CA -0.784 61.469 62.300 -0.078 0.000 0.954 118 V CB 2.447 34.087 31.823 -0.306 0.000 1.022 118 V HN 0.620 nan 8.190 nan 0.000 0.427 119 V N 6.281 126.231 119.914 0.059 0.000 2.459 119 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 119 V C -0.314 175.826 176.094 0.076 0.000 1.029 119 V CA -0.227 62.200 62.300 0.212 0.000 0.874 119 V CB 1.322 33.265 31.823 0.200 0.000 0.985 119 V HN 1.074 nan 8.190 nan 0.000 0.438 120 H N 3.578 122.780 119.070 0.219 0.000 2.544 120 H HA 0.298 4.854 4.556 0.000 0.000 0.342 120 H C 0.641 176.140 175.328 0.285 0.000 1.185 120 H CA -0.082 56.103 56.048 0.228 0.000 1.264 120 H CB 2.001 31.920 29.762 0.262 0.000 1.607 120 H HN 0.813 nan 8.280 nan 0.000 0.550 121 E N 1.156 121.552 120.200 0.327 0.000 2.085 121 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 121 E C -0.291 176.385 176.600 0.128 0.000 0.994 121 E CA 1.308 57.856 56.400 0.245 0.000 0.801 121 E CB 0.381 30.177 29.700 0.159 0.000 0.743 121 E HN 0.402 nan 8.360 nan 0.000 0.453 122 K N -0.141 120.316 120.400 0.095 0.000 2.346 122 K HA 0.207 4.527 4.320 -0.000 0.000 0.238 122 K C -0.746 175.835 176.600 -0.032 0.000 1.039 122 K CA -0.756 55.509 56.287 -0.035 0.000 0.861 122 K CB 1.612 34.123 32.500 0.019 0.000 1.278 122 K HN -0.082 nan 8.250 nan 0.000 0.460 123 Q N 1.524 121.285 119.800 -0.065 0.000 2.337 123 Q HA -0.038 4.302 4.340 -0.000 0.000 0.270 123 Q C -0.848 175.184 176.000 0.054 0.000 1.002 123 Q CA -0.006 55.790 55.803 -0.012 0.000 0.888 123 Q CB 0.772 29.495 28.738 -0.025 0.000 1.222 123 Q HN 0.393 nan 8.270 nan 0.000 0.400 124 D N 2.965 123.428 120.400 0.105 0.000 2.325 124 D HA -0.022 4.618 4.640 -0.000 0.000 0.251 124 D C -0.023 176.361 176.300 0.141 0.000 1.196 124 D CA -0.362 53.740 54.000 0.171 0.000 0.866 124 D CB 0.952 41.935 40.800 0.305 0.000 1.101 124 D HN 0.667 nan 8.370 nan 0.000 0.476 125 D N 4.019 124.489 120.400 0.117 0.000 2.352 125 D HA -0.090 4.550 4.640 -0.000 0.000 0.232 125 D C 1.173 177.535 176.300 0.104 0.000 1.055 125 D CA -0.125 53.926 54.000 0.085 0.000 0.891 125 D CB -0.598 40.232 40.800 0.051 0.000 0.897 125 D HN 0.579 nan 8.370 nan 0.000 0.529 126 L N -1.188 120.137 121.223 0.171 0.000 3.843 126 L HA -0.259 4.081 4.340 -0.000 0.000 0.411 126 L C 1.412 178.309 176.870 0.043 0.000 1.205 126 L CA 0.279 55.168 54.840 0.083 0.000 0.945 126 L CB -2.034 40.040 42.059 0.025 0.000 1.929 126 L HN 0.452 nan 8.230 nan 0.000 0.934 127 G N -0.793 108.117 108.800 0.182 0.000 2.199 127 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 127 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 127 G C 0.550 175.479 174.900 0.049 0.000 0.982 127 G CA 0.493 45.667 45.100 0.123 0.000 0.632 127 G HN 0.491 nan 8.290 nan 0.000 0.529 128 K N 0.771 121.195 120.400 0.039 0.000 2.684 128 K HA 0.410 4.730 4.320 -0.000 0.000 0.215 128 K C 1.828 178.439 176.600 0.018 0.000 1.073 128 K CA 0.285 56.584 56.287 0.019 0.000 1.197 128 K CB 0.576 33.083 32.500 0.013 0.000 0.955 128 K HN 0.283 nan 8.250 nan 0.000 0.473 129 G N 0.202 109.015 108.800 0.020 0.000 2.838 129 G HA2 0.091 4.051 3.960 -0.000 0.000 0.210 129 G HA3 0.091 4.051 3.960 -0.000 0.000 0.210 129 G C 0.986 175.890 174.900 0.006 0.000 1.153 129 G CA 0.282 45.390 45.100 0.012 0.000 0.778 129 G HN 0.430 nan 8.290 nan 0.000 0.539 130 G N 0.167 108.970 108.800 0.005 0.000 2.143 130 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 130 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 130 G C 0.091 174.990 174.900 -0.001 0.000 0.991 130 G CA 0.574 45.674 45.100 0.001 0.000 0.689 130 G HN 1.124 nan 8.290 nan 0.000 0.522 131 N N -1.462 117.236 118.700 -0.003 0.000 2.774 131 N HA 0.454 5.194 4.740 -0.000 0.000 0.264 131 N C 0.550 176.054 175.510 -0.010 0.000 1.415 131 N CA -0.388 52.659 53.050 -0.006 0.000 0.815 131 N CB 0.592 39.074 38.487 -0.008 0.000 1.514 131 N HN 0.063 nan 8.380 nan 0.000 0.523 132 E N -0.514 119.679 120.200 -0.012 0.000 2.110 132 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 132 E C 0.653 177.236 176.600 -0.029 0.000 0.988 132 E CA 1.002 57.393 56.400 -0.016 0.000 0.804 132 E CB 0.104 29.795 29.700 -0.014 0.000 0.745 132 E HN 0.522 nan 8.360 nan 0.000 0.458 133 E N 0.360 120.539 120.200 -0.035 0.000 2.097 133 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 133 E C 2.069 178.619 176.600 -0.084 0.000 1.000 133 E CA 1.115 57.479 56.400 -0.059 0.000 0.804 133 E CB -0.461 29.211 29.700 -0.047 0.000 0.740 133 E HN 0.140 nan 8.360 nan 0.000 0.454 134 S N 0.018 115.687 115.700 -0.051 0.000 2.368 134 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 134 S C 2.088 176.675 174.600 -0.021 0.000 1.030 134 S CA 2.153 60.330 58.200 -0.039 0.000 0.999 134 S CB -0.340 62.862 63.200 0.004 0.000 0.844 134 S HN 0.505 nan 8.310 nan 0.000 0.459 135 T N -1.821 112.730 114.554 -0.005 0.000 3.072 135 T HA 0.147 4.497 4.350 -0.000 0.000 0.266 135 T C 1.489 176.218 174.700 0.049 0.000 1.127 135 T CA 0.876 62.993 62.100 0.028 0.000 1.107 135 T CB -0.104 68.773 68.868 0.014 0.000 0.910 135 T HN 0.383 nan 8.240 nan 0.000 0.513 136 K N 0.476 120.853 120.400 -0.039 0.000 2.286 136 K HA 0.152 4.472 4.320 -0.000 0.000 0.203 136 K C 2.228 178.646 176.600 -0.304 0.000 1.078 136 K CA 1.062 57.308 56.287 -0.068 0.000 0.957 136 K CB 0.598 33.031 32.500 -0.111 0.000 1.018 136 K HN 0.462 nan 8.250 nan 0.000 0.484 137 T N -4.155 110.109 114.554 -0.483 0.000 3.016 137 T HA 0.234 4.584 4.350 -0.000 0.000 0.271 137 T C 1.198 175.474 174.700 -0.706 0.000 0.968 137 T CA 0.378 62.085 62.100 -0.655 0.000 0.891 137 T CB 1.117 69.756 68.868 -0.382 0.000 1.149 137 T HN 0.256 nan 8.240 nan 0.000 0.524 138 G N 2.611 110.958 108.800 -0.755 0.000 2.148 138 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 138 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 138 G C 0.295 175.137 174.900 -0.098 0.000 0.981 138 G CA 0.038 44.942 45.100 -0.327 0.000 0.670 138 G HN 0.688 nan 8.290 nan 0.000 0.528 139 N N -1.895 116.733 118.700 -0.120 0.000 2.725 139 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 139 N C 1.261 176.765 175.510 -0.010 0.000 1.031 139 N CA 1.400 54.422 53.050 -0.048 0.000 0.720 139 N CB -1.247 37.228 38.487 -0.019 0.000 0.930 139 N HN 1.525 nan 8.380 nan 0.000 0.543 140 A N -0.394 122.412 122.820 -0.023 0.000 2.238 140 A HA 0.497 4.817 4.320 -0.000 0.000 0.210 140 A C 1.463 179.130 177.584 0.137 0.000 1.179 140 A CA 1.430 53.492 52.037 0.041 0.000 0.827 140 A CB 0.151 19.150 19.000 -0.001 0.000 0.856 140 A HN 1.206 nan 8.150 nan 0.000 0.488 141 G N -0.324 108.553 108.800 0.128 0.000 2.632 141 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.224 141 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.224 141 G C 0.244 175.316 174.900 0.287 0.000 1.341 141 G CA -0.017 45.183 45.100 0.167 0.000 0.880 141 G HN 1.624 nan 8.290 nan 0.000 0.566 142 S N -0.501 115.319 115.700 0.201 0.000 2.614 142 S HA 0.615 5.085 4.470 -0.000 0.000 0.265 142 S C 0.455 175.123 174.600 0.114 0.000 1.303 142 S CA 0.037 58.331 58.200 0.158 0.000 1.000 142 S CB 1.070 64.321 63.200 0.084 0.000 0.935 142 S HN 0.819 nan 8.310 nan 0.000 0.551 143 R N 1.232 121.721 120.500 -0.019 0.000 2.216 143 R HA 0.330 4.670 4.340 -0.000 0.000 0.332 143 R C 0.524 176.760 176.300 -0.108 0.000 1.056 143 R CA -0.298 55.675 56.100 -0.212 0.000 0.901 143 R CB 0.282 30.433 30.300 -0.248 0.000 1.039 143 R HN 0.629 nan 8.270 nan 0.000 0.456 144 L N 1.507 122.674 121.223 -0.093 0.000 2.127 144 L HA 0.211 4.551 4.340 -0.000 0.000 0.203 144 L C 0.772 177.614 176.870 -0.046 0.000 1.080 144 L CA 0.615 55.436 54.840 -0.032 0.000 0.768 144 L CB 0.087 42.149 42.059 0.005 0.000 0.924 144 L HN 0.674 nan 8.230 nan 0.000 0.444 145 A N -1.098 121.683 122.820 -0.066 0.000 2.605 145 A HA 0.587 4.907 4.320 -0.000 0.000 0.294 145 A C -1.316 176.235 177.584 -0.055 0.000 1.062 145 A CA -0.546 51.463 52.037 -0.048 0.000 0.682 145 A CB 1.220 20.205 19.000 -0.026 0.000 1.278 145 A HN 0.263 nan 8.150 nan 0.000 0.410 146 C N -0.569 118.706 119.300 -0.043 0.000 3.307 146 C HA 1.020 5.480 4.460 -0.000 0.000 0.333 146 C C 0.033 175.011 174.990 -0.021 0.000 1.291 146 C CA 0.077 59.069 59.018 -0.043 0.000 1.273 146 C CB 1.212 28.897 27.740 -0.092 0.000 1.580 146 C HN 2.391 nan 8.230 nan 0.000 0.481 147 G N 0.430 109.224 108.800 -0.010 0.000 2.690 147 G HA2 0.668 4.628 3.960 -0.000 0.000 0.293 147 G HA3 0.668 4.628 3.960 -0.000 0.000 0.293 147 G C -1.359 173.531 174.900 -0.017 0.000 1.399 147 G CA -0.602 44.494 45.100 -0.007 0.000 0.890 147 G HN 1.305 nan 8.290 nan 0.000 0.485 148 V N 1.264 121.163 119.914 -0.025 0.000 2.614 148 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 148 V C 0.490 176.546 176.094 -0.064 0.000 1.049 148 V CA -0.243 62.030 62.300 -0.044 0.000 1.038 148 V CB 1.187 32.987 31.823 -0.037 0.000 0.980 148 V HN 0.520 nan 8.190 nan 0.000 0.481 149 I N 4.438 124.936 120.570 -0.121 0.000 2.363 149 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 149 I C 0.972 176.992 176.117 -0.161 0.000 1.075 149 I CA 0.548 61.729 61.300 -0.199 0.000 1.333 149 I CB 0.492 38.248 38.000 -0.407 0.000 1.415 149 I HN 0.748 nan 8.210 nan 0.000 0.502 150 G N 6.428 115.163 108.800 -0.109 0.000 2.537 150 G HA2 0.709 4.669 3.960 -0.000 0.000 0.323 150 G HA3 0.709 4.669 3.960 -0.000 0.000 0.323 150 G C -0.471 174.393 174.900 -0.060 0.000 1.207 150 G CA -0.853 44.203 45.100 -0.073 0.000 0.976 150 G HN 0.457 nan 8.290 nan 0.000 0.487 151 I N 1.014 121.560 120.570 -0.040 0.000 2.496 151 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 151 I C 0.800 176.916 176.117 -0.002 0.000 1.080 151 I CA -0.101 61.187 61.300 -0.020 0.000 1.404 151 I CB 1.284 39.275 38.000 -0.014 0.000 1.403 151 I HN 0.500 nan 8.210 nan 0.000 0.539 152 A N 6.031 128.860 122.820 0.015 0.000 2.350 152 A HA 0.650 4.970 4.320 -0.000 0.000 0.318 152 A C -0.488 177.116 177.584 0.033 0.000 1.132 152 A CA -0.702 51.350 52.037 0.025 0.000 0.811 152 A CB 1.339 20.360 19.000 0.034 0.000 1.313 152 A HN 0.751 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.821 119.800 0.035 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481