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 1pu0_1_J DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.054 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.035 19.000 0.058 0.000 0.831 2 T N 1.526 116.116 114.554 0.060 0.000 2.909 2 T HA 0.657 5.007 4.350 -0.000 0.000 0.286 2 T C -0.198 174.554 174.700 0.087 0.000 1.002 2 T CA -0.484 61.650 62.100 0.058 0.000 1.074 2 T CB 1.148 70.041 68.868 0.042 0.000 0.984 2 T HN 0.585 nan 8.240 nan 0.000 0.495 3 K N 0.617 121.064 120.400 0.080 0.000 2.371 3 K HA 0.759 5.079 4.320 -0.000 0.000 0.251 3 K C -0.862 175.779 176.600 0.070 0.000 0.934 3 K CA -0.911 55.439 56.287 0.105 0.000 0.798 3 K CB 2.573 35.135 32.500 0.103 0.000 1.204 3 K HN 0.768 nan 8.250 nan 0.000 0.427 4 A N 1.340 124.221 122.820 0.101 0.000 2.532 4 A HA 0.876 5.196 4.320 -0.000 0.000 0.290 4 A C -1.586 176.090 177.584 0.153 0.000 1.143 4 A CA -0.760 51.308 52.037 0.052 0.000 0.728 4 A CB 2.102 21.027 19.000 -0.125 0.000 1.317 4 A HN 0.422 nan 8.150 nan 0.000 0.414 5 V N -1.067 118.916 119.914 0.114 0.000 3.147 5 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 5 V C -1.688 174.468 176.094 0.103 0.000 1.302 5 V CA -0.229 62.138 62.300 0.112 0.000 1.015 5 V CB 1.667 33.494 31.823 0.007 0.000 1.086 5 V HN 1.817 nan 8.190 nan 0.000 0.437 6 C N 5.521 124.887 119.300 0.110 0.000 2.551 6 C HA 0.787 5.247 4.460 -0.000 0.000 0.332 6 C C -0.920 174.088 174.990 0.031 0.000 1.139 6 C CA -0.287 58.783 59.018 0.087 0.000 1.328 6 C CB 0.903 28.752 27.740 0.183 0.000 1.903 6 C HN 0.857 nan 8.230 nan 0.000 0.459 7 V N 7.493 127.414 119.914 0.011 0.000 2.350 7 V HA 0.389 4.509 4.120 -0.000 0.000 0.276 7 V C 0.023 176.117 176.094 0.000 0.000 1.028 7 V CA -0.167 62.131 62.300 -0.003 0.000 0.860 7 V CB 1.200 33.017 31.823 -0.010 0.000 0.990 7 V HN 0.743 nan 8.190 nan 0.000 0.453 8 L N 6.690 127.915 121.223 0.002 0.000 2.292 8 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 8 L C 0.111 176.974 176.870 -0.013 0.000 1.065 8 L CA -0.274 54.567 54.840 0.000 0.000 0.806 8 L CB 0.840 42.910 42.059 0.019 0.000 1.175 8 L HN 0.484 nan 8.230 nan 0.000 0.431 9 K N 2.198 122.586 120.400 -0.020 0.000 2.508 9 K HA 0.801 5.121 4.320 -0.000 0.000 0.260 9 K C -0.373 176.209 176.600 -0.029 0.000 0.949 9 K CA -0.669 55.605 56.287 -0.023 0.000 0.834 9 K CB 2.690 35.178 32.500 -0.020 0.000 1.365 9 K HN 0.729 nan 8.250 nan 0.000 0.437 10 G N 0.252 109.036 108.800 -0.028 0.000 2.911 10 G HA2 0.218 4.178 3.960 -0.000 0.000 0.299 10 G HA3 0.218 4.178 3.960 -0.000 0.000 0.299 10 G C -0.203 174.683 174.900 -0.022 0.000 1.283 10 G CA -0.343 44.739 45.100 -0.030 0.000 0.805 10 G HN 0.367 nan 8.290 nan 0.000 0.548 11 D N 0.091 120.479 120.400 -0.020 0.000 2.120 11 D HA 0.016 4.656 4.640 -0.000 0.000 0.191 11 D C 2.012 178.305 176.300 -0.012 0.000 0.994 11 D CA 1.818 55.810 54.000 -0.014 0.000 0.838 11 D CB -0.746 40.048 40.800 -0.010 0.000 0.976 11 D HN 0.486 nan 8.370 nan 0.000 0.447 12 G N 0.075 108.867 108.800 -0.013 0.000 2.481 12 G HA2 0.171 4.131 3.960 -0.000 0.000 0.251 12 G HA3 0.171 4.131 3.960 -0.000 0.000 0.251 12 G C -1.550 173.341 174.900 -0.015 0.000 1.492 12 G CA 0.041 45.134 45.100 -0.011 0.000 1.060 12 G HN 0.140 nan 8.290 nan 0.000 0.553 13 P HA 0.101 nan 4.420 nan 0.000 0.245 13 P C 0.246 177.529 177.300 -0.029 0.000 1.212 13 P CA -0.024 63.065 63.100 -0.019 0.000 0.774 13 P CB 0.115 31.805 31.700 -0.017 0.000 0.999 14 V N 2.659 122.551 119.914 -0.036 0.000 2.521 14 V HA 0.135 4.255 4.120 -0.000 0.000 0.286 14 V C 0.599 176.668 176.094 -0.041 0.000 1.034 14 V CA 0.418 62.687 62.300 -0.051 0.000 1.045 14 V CB 0.064 31.847 31.823 -0.068 0.000 0.974 14 V HN 0.315 nan 8.190 nan 0.000 0.480 15 Q N 4.300 124.075 119.800 -0.041 0.000 2.575 15 Q HA 0.822 5.162 4.340 -0.000 0.000 0.290 15 Q C -0.573 175.409 176.000 -0.031 0.000 0.963 15 Q CA -0.537 55.247 55.803 -0.031 0.000 0.783 15 Q CB 2.589 31.312 28.738 -0.025 0.000 1.467 15 Q HN 0.843 nan 8.270 nan 0.000 0.402 16 G N 0.262 109.048 108.800 -0.024 0.000 2.320 16 G HA2 0.470 4.430 3.960 -0.000 0.000 0.296 16 G HA3 0.470 4.430 3.960 -0.000 0.000 0.296 16 G C -1.881 173.003 174.900 -0.026 0.000 1.306 16 G CA -0.792 44.291 45.100 -0.028 0.000 0.836 16 G HN 0.589 nan 8.290 nan 0.000 0.517 17 I N 0.596 121.139 120.570 -0.045 0.000 2.533 17 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 17 I C -0.883 175.162 176.117 -0.119 0.000 1.056 17 I CA -0.870 60.392 61.300 -0.065 0.000 1.057 17 I CB 2.138 40.096 38.000 -0.070 0.000 1.240 17 I HN 0.204 nan 8.210 nan 0.000 0.423 18 I N 5.342 125.833 120.570 -0.130 0.000 2.466 18 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 18 I C -0.619 175.257 176.117 -0.402 0.000 1.026 18 I CA -0.615 60.526 61.300 -0.265 0.000 1.078 18 I CB 1.797 39.717 38.000 -0.133 0.000 1.249 18 I HN 0.561 nan 8.210 nan 0.000 0.429 19 N N 5.946 124.177 118.700 -0.783 0.000 2.466 19 N HA 0.631 5.371 4.740 -0.000 0.000 0.294 19 N C -1.246 173.728 175.510 -0.893 0.000 1.129 19 N CA -0.299 52.221 53.050 -0.883 0.000 0.931 19 N CB 2.258 39.797 38.487 -1.579 0.000 1.193 19 N HN 0.270 nan 8.380 nan 0.000 0.500 20 F N -0.032 119.735 119.950 -0.305 0.000 2.540 20 F HA 0.370 4.897 4.527 -0.000 0.000 0.317 20 F C 0.341 176.215 175.800 0.124 0.000 1.104 20 F CA -0.772 57.218 58.000 -0.017 0.000 0.913 20 F CB 2.372 41.372 39.000 0.001 0.000 1.170 20 F HN 0.297 nan 8.300 nan 0.000 0.450 21 E N 2.390 122.854 120.200 0.440 0.000 2.275 21 E HA 0.277 4.627 4.350 -0.000 0.000 0.270 21 E C -1.767 174.978 176.600 0.241 0.000 0.882 21 E CA -0.719 55.886 56.400 0.341 0.000 0.758 21 E CB 2.183 32.130 29.700 0.412 0.000 1.195 21 E HN 0.720 nan 8.360 nan 0.000 0.419 22 Q N 4.097 123.998 119.800 0.169 0.000 2.303 22 Q HA 0.248 4.588 4.340 -0.000 0.000 0.267 22 Q C -0.385 175.667 176.000 0.087 0.000 1.011 22 Q CA -0.350 55.526 55.803 0.122 0.000 0.740 22 Q CB 1.254 30.058 28.738 0.110 0.000 1.250 22 Q HN 0.469 nan 8.270 nan 0.000 0.458 23 K N 1.483 121.926 120.400 0.072 0.000 2.062 23 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 23 K C -0.387 176.237 176.600 0.040 0.000 1.051 23 K CA 1.093 57.411 56.287 0.052 0.000 0.941 23 K CB 0.380 32.904 32.500 0.040 0.000 0.719 23 K HN 0.525 nan 8.250 nan 0.000 0.440 24 E N -0.511 119.712 120.200 0.038 0.000 2.179 24 E HA 0.216 4.566 4.350 -0.000 0.000 0.275 24 E C 0.255 176.872 176.600 0.028 0.000 0.945 24 E CA -0.344 56.073 56.400 0.028 0.000 0.792 24 E CB 1.893 31.607 29.700 0.024 0.000 1.125 24 E HN -0.113 nan 8.360 nan 0.000 0.397 25 S N 2.160 117.872 115.700 0.020 0.000 2.378 25 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 25 S C 1.160 175.766 174.600 0.011 0.000 1.052 25 S CA 1.682 59.891 58.200 0.015 0.000 1.084 25 S CB -0.246 62.959 63.200 0.008 0.000 0.950 25 S HN 0.491 nan 8.310 nan 0.000 0.440 26 N N 1.033 119.737 118.700 0.007 0.000 2.273 26 N HA 0.305 5.045 4.740 -0.000 0.000 0.231 26 N C 0.205 175.722 175.510 0.013 0.000 1.134 26 N CA 0.001 53.050 53.050 -0.001 0.000 0.856 26 N CB 0.421 38.899 38.487 -0.016 0.000 1.068 26 N HN 0.379 nan 8.380 nan 0.000 0.510 27 G N 0.476 109.292 108.800 0.027 0.000 2.588 27 G HA2 0.313 4.273 3.960 -0.000 0.000 0.281 27 G HA3 0.313 4.273 3.960 -0.000 0.000 0.281 27 G C -2.411 172.521 174.900 0.054 0.000 1.236 27 G CA -0.885 44.237 45.100 0.036 0.000 0.969 27 G HN 0.007 nan 8.290 nan 0.000 0.504 28 P HA 0.167 nan 4.420 nan 0.000 0.270 28 P C -0.614 176.746 177.300 0.101 0.000 1.223 28 P CA -0.128 63.017 63.100 0.076 0.000 0.785 28 P CB 1.121 32.858 31.700 0.062 0.000 0.923 29 V N 2.659 122.653 119.914 0.133 0.000 2.448 29 V HA 0.258 4.377 4.120 -0.000 0.000 0.295 29 V C 0.528 176.740 176.094 0.196 0.000 1.025 29 V CA -0.658 61.753 62.300 0.185 0.000 0.859 29 V CB 1.420 33.384 31.823 0.235 0.000 0.988 29 V HN 0.431 nan 8.190 nan 0.000 0.431 30 K N 3.376 123.909 120.400 0.222 0.000 2.205 30 K HA 0.675 4.995 4.320 -0.000 0.000 0.279 30 K C -1.055 175.748 176.600 0.337 0.000 1.027 30 K CA -0.498 55.934 56.287 0.241 0.000 0.932 30 K CB 1.784 34.391 32.500 0.178 0.000 1.032 30 K HN 0.429 nan 8.250 nan 0.000 0.466 31 V N 3.837 123.900 119.914 0.247 0.000 2.443 31 V HA 0.504 4.624 4.120 -0.000 0.000 0.293 31 V C -1.102 175.090 176.094 0.163 0.000 1.021 31 V CA -0.772 61.530 62.300 0.003 0.000 0.848 31 V CB 0.207 31.991 31.823 -0.065 0.000 0.998 31 V HN 0.952 nan 8.190 nan 0.000 0.424 32 W N 3.769 124.949 121.300 -0.200 0.000 3.137 32 W HA 0.935 5.595 4.660 -0.000 0.000 0.324 32 W C -0.114 176.336 176.519 -0.114 0.000 1.253 32 W CA -0.037 57.234 57.345 -0.123 0.000 1.183 32 W CB 1.267 30.680 29.460 -0.078 0.000 1.424 32 W HN 0.984 nan 8.180 nan 0.000 0.566 33 G N 0.467 109.243 108.800 -0.041 0.000 2.441 33 G HA2 0.439 4.399 3.960 -0.000 0.000 0.222 33 G HA3 0.439 4.399 3.960 -0.000 0.000 0.222 33 G C -1.493 173.382 174.900 -0.041 0.000 1.254 33 G CA -0.172 44.855 45.100 -0.122 0.000 0.959 33 G HN 1.192 nan 8.290 nan 0.000 0.474 34 S N -1.075 114.586 115.700 -0.064 0.000 2.541 34 S HA 0.776 5.246 4.470 -0.000 0.000 0.271 34 S C -1.352 173.210 174.600 -0.063 0.000 1.133 34 S CA -0.635 57.533 58.200 -0.054 0.000 0.876 34 S CB 1.185 64.370 63.200 -0.026 0.000 1.105 34 S HN 0.789 nan 8.310 nan 0.000 0.470 35 I N 3.483 124.008 120.570 -0.074 0.000 2.545 35 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 35 I C -0.534 175.542 176.117 -0.070 0.000 1.040 35 I CA -0.845 60.412 61.300 -0.071 0.000 1.068 35 I CB 2.284 40.230 38.000 -0.091 0.000 1.251 35 I HN 0.661 nan 8.210 nan 0.000 0.424 36 K N 2.544 122.908 120.400 -0.059 0.000 2.352 36 K HA 0.868 5.188 4.320 -0.000 0.000 0.240 36 K C 0.505 177.069 176.600 -0.060 0.000 1.017 36 K CA -0.530 55.725 56.287 -0.053 0.000 0.851 36 K CB 1.844 34.323 32.500 -0.035 0.000 1.261 36 K HN 0.734 nan 8.250 nan 0.000 0.451 37 G N 0.049 108.819 108.800 -0.051 0.000 2.143 37 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.249 37 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.249 37 G C -0.256 174.604 174.900 -0.066 0.000 0.981 37 G CA 0.228 45.300 45.100 -0.047 0.000 0.665 37 G HN 0.351 nan 8.290 nan 0.000 0.528 38 L N 1.298 122.460 121.223 -0.102 0.000 2.421 38 L HA 0.570 4.910 4.340 -0.000 0.000 0.263 38 L C 1.583 178.435 176.870 -0.030 0.000 1.122 38 L CA -0.188 54.552 54.840 -0.167 0.000 0.804 38 L CB 0.930 42.790 42.059 -0.332 0.000 1.150 38 L HN 0.362 nan 8.230 nan 0.000 0.457 39 T N -1.813 112.788 114.554 0.078 0.000 2.899 39 T HA 0.127 4.477 4.350 -0.000 0.000 0.295 39 T C -0.011 174.827 174.700 0.229 0.000 1.033 39 T CA -0.807 61.386 62.100 0.154 0.000 1.084 39 T CB 1.035 70.001 68.868 0.164 0.000 0.979 39 T HN 0.618 nan 8.240 nan 0.000 0.532 40 E N 0.787 121.059 120.200 0.120 0.000 2.452 40 E HA 0.397 4.747 4.350 -0.000 0.000 0.261 40 E C 0.752 177.404 176.600 0.087 0.000 0.987 40 E CA 0.832 57.288 56.400 0.092 0.000 0.926 40 E CB -0.492 29.235 29.700 0.046 0.000 0.934 40 E HN 1.133 nan 8.360 nan 0.000 0.452 41 G N 2.498 111.342 108.800 0.073 0.000 2.362 41 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.517 41 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.517 41 G C -0.994 173.893 174.900 -0.022 0.000 1.256 41 G CA -0.615 44.484 45.100 -0.001 0.000 1.027 41 G HN 0.552 nan 8.290 nan 0.000 0.491 42 L N 1.402 122.550 121.223 -0.125 0.000 2.371 42 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 42 L C 0.189 176.852 176.870 -0.346 0.000 1.124 42 L CA -0.543 54.227 54.840 -0.117 0.000 0.816 42 L CB 0.880 42.895 42.059 -0.072 0.000 1.129 42 L HN 0.543 nan 8.230 nan 0.000 0.448 43 H N 1.753 120.839 119.070 0.027 0.000 2.759 43 H HA 0.235 4.791 4.556 -0.000 0.000 0.354 43 H C 0.005 175.387 175.328 0.090 0.000 1.074 43 H CA -0.657 55.432 56.048 0.069 0.000 1.226 43 H CB 1.993 31.792 29.762 0.062 0.000 1.648 43 H HN 0.759 nan 8.280 nan 0.000 0.529 44 G N 1.406 110.334 108.800 0.213 0.000 2.554 44 G HA2 0.222 4.182 3.960 -0.000 0.000 0.238 44 G HA3 0.222 4.182 3.960 -0.000 0.000 0.238 44 G C -1.048 173.914 174.900 0.103 0.000 1.259 44 G CA 0.123 45.285 45.100 0.103 0.000 0.843 44 G HN 0.393 nan 8.290 nan 0.000 0.582 45 F N 1.812 121.457 119.950 -0.509 0.000 2.730 45 F HA 0.492 5.019 4.527 -0.000 0.000 0.335 45 F C -0.753 174.763 175.800 -0.473 0.000 1.212 45 F CA -0.899 56.906 58.000 -0.326 0.000 1.016 45 F CB 1.182 40.118 39.000 -0.107 0.000 1.290 45 F HN 0.650 nan 8.300 nan 0.000 0.495 46 H N 2.666 121.689 119.070 -0.078 0.000 3.016 46 H HA 0.649 5.205 4.556 -0.000 0.000 0.362 46 H C -1.296 173.977 175.328 -0.091 0.000 1.233 46 H CA -1.304 54.658 56.048 -0.144 0.000 1.124 46 H CB 1.831 31.366 29.762 -0.378 0.000 1.850 46 H HN 0.235 nan 8.280 nan 0.000 0.549 47 V N 2.732 122.678 119.914 0.054 0.000 2.461 47 V HA 0.117 4.237 4.120 -0.000 0.000 0.275 47 V C 0.224 176.380 176.094 0.105 0.000 1.047 47 V CA -0.245 62.098 62.300 0.070 0.000 0.955 47 V CB 0.073 31.922 31.823 0.044 0.000 0.988 47 V HN 0.705 nan 8.190 nan 0.000 0.471 48 H N 2.675 121.749 119.070 0.007 0.000 2.525 48 H HA 0.251 4.807 4.556 -0.000 0.000 0.340 48 H C 0.814 176.076 175.328 -0.110 0.000 1.168 48 H CA -0.510 55.551 56.048 0.022 0.000 1.247 48 H CB 2.269 32.069 29.762 0.062 0.000 1.568 48 H HN 0.730 nan 8.280 nan 0.000 0.536 49 E N 1.585 121.712 120.200 -0.122 0.000 2.077 49 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 49 E C -0.466 175.823 176.600 -0.519 0.000 0.989 49 E CA 1.067 57.201 56.400 -0.442 0.000 0.800 49 E CB 0.279 29.440 29.700 -0.899 0.000 0.746 49 E HN 0.228 nan 8.360 nan 0.000 0.452 50 F N -0.689 119.271 119.950 0.018 0.000 2.458 50 F HA 0.398 4.925 4.527 -0.000 0.000 0.336 50 F C 0.941 176.718 175.800 -0.037 0.000 1.114 50 F CA -0.885 57.103 58.000 -0.019 0.000 0.987 50 F CB 1.815 40.818 39.000 0.004 0.000 1.130 50 F HN -0.155 nan 8.300 nan 0.000 0.458 51 G N 1.401 110.276 108.800 0.124 0.000 3.471 51 G HA2 0.045 4.005 3.960 -0.000 0.000 0.254 51 G HA3 0.045 4.005 3.960 -0.000 0.000 0.254 51 G C -0.602 174.324 174.900 0.044 0.000 1.199 51 G CA -0.112 45.012 45.100 0.040 0.000 1.683 51 G HN 0.495 nan 8.290 nan 0.000 0.625 52 D N 0.280 120.726 120.400 0.076 0.000 2.441 52 D HA 0.099 4.739 4.640 -0.000 0.000 0.231 52 D C 0.129 176.440 176.300 0.019 0.000 1.073 52 D CA -0.522 53.499 54.000 0.034 0.000 0.850 52 D CB 0.539 41.351 40.800 0.020 0.000 1.062 52 D HN 0.228 nan 8.370 nan 0.000 0.524 53 N N 2.619 121.318 118.700 -0.001 0.000 2.273 53 N HA -0.052 4.688 4.740 -0.000 0.000 0.231 53 N C 1.024 176.527 175.510 -0.013 0.000 1.134 53 N CA 0.037 53.081 53.050 -0.009 0.000 0.856 53 N CB 0.532 39.010 38.487 -0.014 0.000 1.068 53 N HN 0.393 nan 8.380 nan 0.000 0.510 54 T N -2.598 111.947 114.554 -0.015 0.000 2.881 54 T HA -0.035 4.315 4.350 -0.000 0.000 0.270 54 T C 1.394 176.085 174.700 -0.016 0.000 1.068 54 T CA 1.060 63.150 62.100 -0.018 0.000 1.131 54 T CB -0.063 68.790 68.868 -0.025 0.000 0.871 54 T HN 0.183 nan 8.240 nan 0.000 0.479 55 A N 0.583 123.395 122.820 -0.013 0.000 2.574 55 A HA 0.722 5.042 4.320 -0.000 0.000 0.283 55 A C 1.229 178.806 177.584 -0.011 0.000 1.270 55 A CA 0.138 52.168 52.037 -0.010 0.000 0.945 55 A CB -0.742 18.253 19.000 -0.007 0.000 1.127 55 A HN 1.241 nan 8.150 nan 0.000 0.522 56 G N -1.351 107.441 108.800 -0.014 0.000 2.632 56 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.224 56 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.224 56 G C 0.813 175.697 174.900 -0.027 0.000 1.341 56 G CA -0.328 44.760 45.100 -0.020 0.000 0.880 56 G HN 0.725 nan 8.290 nan 0.000 0.566 57 C N 0.040 119.314 119.300 -0.044 0.000 2.422 57 C HA 0.063 4.523 4.460 -0.000 0.000 0.286 57 C C 3.097 178.053 174.990 -0.056 0.000 1.412 57 C CA 1.762 60.736 59.018 -0.073 0.000 1.786 57 C CB -1.731 25.938 27.740 -0.119 0.000 1.835 57 C HN 0.876 nan 8.230 nan 0.000 0.533 58 T N 1.810 116.351 114.554 -0.021 0.000 2.759 58 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 58 T C 1.785 176.508 174.700 0.039 0.000 1.042 58 T CA 2.053 64.160 62.100 0.011 0.000 1.140 58 T CB -0.329 68.548 68.868 0.015 0.000 0.864 58 T HN 0.760 nan 8.240 nan 0.000 0.455 59 S N 1.321 117.039 115.700 0.030 0.000 2.607 59 S HA 0.327 4.797 4.470 -0.000 0.000 0.224 59 S C 2.071 176.746 174.600 0.125 0.000 0.969 59 S CA 0.332 58.563 58.200 0.053 0.000 0.927 59 S CB -0.209 62.998 63.200 0.012 0.000 0.772 59 S HN 0.524 nan 8.310 nan 0.000 0.533 60 A N 1.430 124.318 122.820 0.114 0.000 2.209 60 A HA 0.512 4.832 4.320 -0.000 0.000 0.212 60 A C 1.473 179.245 177.584 0.313 0.000 1.158 60 A CA 0.510 52.654 52.037 0.178 0.000 0.742 60 A CB -1.113 17.904 19.000 0.028 0.000 0.790 60 A HN 1.098 nan 8.150 nan 0.000 0.472 61 G N -0.750 108.255 108.800 0.341 0.000 2.741 61 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.222 61 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.222 61 G C -2.591 172.484 174.900 0.291 0.000 1.364 61 G CA -0.284 45.032 45.100 0.361 0.000 0.866 61 G HN 0.435 nan 8.290 nan 0.000 0.555 62 P HA 0.269 nan 4.420 nan 0.000 0.289 62 P C 0.030 177.244 177.300 -0.144 0.000 1.299 62 P CA -0.439 62.656 63.100 -0.009 0.000 0.766 62 P CB 0.293 31.917 31.700 -0.126 0.000 1.226 63 H N -1.075 117.681 119.070 -0.523 0.000 2.972 63 H HA 0.008 4.564 4.556 -0.000 0.000 0.343 63 H C 0.110 175.228 175.328 -0.351 0.000 1.054 63 H CA -0.457 55.235 56.048 -0.593 0.000 1.412 63 H CB -0.055 29.396 29.762 -0.518 0.000 1.385 63 H HN 0.349 nan 8.280 nan 0.000 0.600 64 F N 3.224 123.037 119.950 -0.229 0.000 2.571 64 F HA -0.060 4.467 4.527 -0.000 0.000 0.384 64 F C 0.411 176.098 175.800 -0.187 0.000 1.058 64 F CA -0.134 57.740 58.000 -0.211 0.000 1.200 64 F CB 0.187 39.095 39.000 -0.153 0.000 1.077 64 F HN 0.534 nan 8.300 nan 0.000 0.558 65 N N 8.058 126.445 118.700 -0.521 0.000 2.673 65 N HA 0.251 4.991 4.740 -0.000 0.000 0.265 65 N C -2.135 173.116 175.510 -0.431 0.000 1.709 65 N CA -1.509 51.270 53.050 -0.453 0.000 0.792 65 N CB 0.491 38.769 38.487 -0.349 0.000 1.286 65 N HN 0.251 nan 8.380 nan 0.000 0.506 66 P HA -0.033 nan 4.420 nan 0.000 0.226 66 P C 0.802 177.970 177.300 -0.219 0.000 1.153 66 P CA 0.684 63.565 63.100 -0.365 0.000 0.777 66 P CB 0.476 31.931 31.700 -0.408 0.000 0.794 67 L N -0.996 120.084 121.223 -0.238 0.000 2.592 67 L HA 0.136 4.476 4.340 -0.000 0.000 0.227 67 L C 0.339 177.159 176.870 -0.082 0.000 1.127 67 L CA 0.082 54.846 54.840 -0.128 0.000 0.884 67 L CB -0.818 41.165 42.059 -0.126 0.000 1.065 67 L HN -0.117 nan 8.230 nan 0.000 0.457 68 S N 0.709 116.357 115.700 -0.088 0.000 3.697 68 S HA -0.162 4.308 4.470 -0.000 0.000 0.388 68 S C 0.350 174.945 174.600 -0.008 0.000 0.941 68 S CA 0.623 58.798 58.200 -0.042 0.000 1.247 68 S CB -1.211 61.969 63.200 -0.034 0.000 0.904 68 S HN 0.523 nan 8.310 nan 0.000 0.518 69 R N 0.384 120.899 120.500 0.025 0.000 2.797 69 R HA 0.553 4.893 4.340 -0.000 0.000 0.251 69 R C 0.309 176.637 176.300 0.047 0.000 1.107 69 R CA -1.010 55.098 56.100 0.013 0.000 1.084 69 R CB 0.951 31.229 30.300 -0.037 0.000 1.205 69 R HN 0.195 nan 8.270 nan 0.000 0.515 70 K N 0.358 120.721 120.400 -0.062 0.000 2.098 70 K HA 0.114 4.434 4.320 -0.000 0.000 0.244 70 K C -0.326 175.987 176.600 -0.478 0.000 1.014 70 K CA -0.518 55.700 56.287 -0.115 0.000 0.917 70 K CB 0.606 33.065 32.500 -0.068 0.000 1.072 70 K HN 0.445 nan 8.250 nan 0.000 0.477 71 H N -0.700 117.988 119.070 -0.636 0.000 2.732 71 H HA 0.293 4.849 4.556 -0.000 0.000 0.351 71 H C -0.077 175.059 175.328 -0.319 0.000 1.090 71 H CA 0.849 56.459 56.048 -0.729 0.000 1.431 71 H CB 0.661 30.255 29.762 -0.279 0.000 1.447 71 H HN 0.650 nan 8.280 nan 0.000 0.582 72 G N 1.845 110.122 108.800 -0.871 0.000 2.827 72 G HA2 0.490 4.450 3.960 -0.000 0.000 0.296 72 G HA3 0.490 4.450 3.960 -0.000 0.000 0.296 72 G C -0.417 174.201 174.900 -0.470 0.000 1.362 72 G CA -0.559 44.245 45.100 -0.493 0.000 0.809 72 G HN 0.889 nan 8.290 nan 0.000 0.522 73 G N -0.762 107.917 108.800 -0.203 0.000 2.537 73 G HA2 0.522 4.482 3.960 -0.000 0.000 0.273 73 G HA3 0.522 4.482 3.960 -0.000 0.000 0.273 73 G C -0.949 173.908 174.900 -0.073 0.000 1.189 73 G CA -0.879 44.162 45.100 -0.098 0.000 0.881 73 G HN 0.325 nan 8.290 nan 0.000 0.535 74 P HA -0.085 nan 4.420 nan 0.000 0.219 74 P C 1.056 178.356 177.300 0.001 0.000 1.146 74 P CA 1.259 64.365 63.100 0.009 0.000 0.808 74 P CB 0.234 31.964 31.700 0.050 0.000 0.779 75 K N -0.961 119.436 120.400 -0.005 0.000 2.426 75 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 75 K C 0.446 177.035 176.600 -0.018 0.000 1.028 75 K CA 0.117 56.401 56.287 -0.004 0.000 1.047 75 K CB -0.132 32.369 32.500 0.000 0.000 0.821 75 K HN 0.184 nan 8.250 nan 0.000 0.513 76 D N 1.273 121.649 120.400 -0.039 0.000 2.341 76 D HA -0.043 4.597 4.640 -0.000 0.000 0.245 76 D C 0.998 177.269 176.300 -0.048 0.000 1.106 76 D CA 0.119 54.089 54.000 -0.050 0.000 0.905 76 D CB 1.607 42.359 40.800 -0.079 0.000 1.202 76 D HN 0.080 nan 8.370 nan 0.000 0.426 77 E N 1.156 121.333 120.200 -0.039 0.000 2.158 77 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 77 E C 0.212 176.780 176.600 -0.053 0.000 0.982 77 E CA 0.817 57.196 56.400 -0.034 0.000 0.823 77 E CB 0.174 29.861 29.700 -0.022 0.000 0.766 77 E HN 0.276 nan 8.360 nan 0.000 0.468 78 E N 1.110 121.269 120.200 -0.068 0.000 1.996 78 E HA 0.168 4.518 4.350 -0.000 0.000 0.280 78 E C -0.891 175.620 176.600 -0.148 0.000 1.092 78 E CA -0.280 56.065 56.400 -0.091 0.000 0.862 78 E CB 0.068 29.721 29.700 -0.079 0.000 1.066 78 E HN 0.311 nan 8.360 nan 0.000 0.396 79 R N 2.009 122.408 120.500 -0.169 0.000 2.716 79 R HA 0.435 4.775 4.340 -0.000 0.000 0.271 79 R C -0.865 175.314 176.300 -0.203 0.000 1.028 79 R CA -0.956 54.992 56.100 -0.254 0.000 0.883 79 R CB 0.625 30.814 30.300 -0.185 0.000 1.250 79 R HN 0.376 nan 8.270 nan 0.000 0.465 80 H N -0.053 118.952 119.070 -0.108 0.000 2.690 80 H HA 0.069 4.625 4.556 -0.000 0.000 0.365 80 H C 1.128 176.365 175.328 -0.153 0.000 1.142 80 H CA -0.503 55.475 56.048 -0.117 0.000 1.417 80 H CB 1.470 31.220 29.762 -0.020 0.000 1.446 80 H HN 0.285 nan 8.280 nan 0.000 0.599 81 V N 2.514 122.344 119.914 -0.141 0.000 2.453 81 V HA -0.227 3.893 4.120 -0.000 0.000 0.252 81 V C 2.223 178.322 176.094 0.008 0.000 1.068 81 V CA 2.363 64.553 62.300 -0.182 0.000 1.070 81 V CB -0.666 30.861 31.823 -0.493 0.000 0.664 81 V HN 1.070 nan 8.190 nan 0.000 0.461 82 G N -0.954 107.886 108.800 0.067 0.000 2.920 82 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.208 82 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.208 82 G C 0.118 175.078 174.900 0.100 0.000 1.159 82 G CA -0.153 45.022 45.100 0.126 0.000 0.784 82 G HN 0.435 nan 8.290 nan 0.000 0.535 83 D N 0.848 121.309 120.400 0.102 0.000 2.359 83 D HA 0.189 4.829 4.640 -0.000 0.000 0.250 83 D C 1.077 177.458 176.300 0.135 0.000 1.264 83 D CA 0.040 54.122 54.000 0.135 0.000 0.911 83 D CB 1.230 42.013 40.800 -0.028 0.000 1.056 83 D HN 0.111 nan 8.370 nan 0.000 0.499 84 L N 1.497 122.829 121.223 0.181 0.000 2.700 84 L HA 0.243 4.583 4.340 -0.000 0.000 0.234 84 L C 1.529 178.522 176.870 0.205 0.000 1.156 84 L CA -0.223 54.725 54.840 0.179 0.000 0.946 84 L CB -0.220 41.953 42.059 0.190 0.000 1.216 84 L HN 0.563 nan 8.230 nan 0.000 0.493 85 G N 1.031 109.942 108.800 0.185 0.000 2.509 85 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 85 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 85 G C -0.232 174.754 174.900 0.143 0.000 1.152 85 G CA -0.384 44.808 45.100 0.154 0.000 0.951 85 G HN 0.291 nan 8.290 nan 0.000 0.559 86 N N -0.041 118.721 118.700 0.103 0.000 2.292 86 N HA 0.633 5.373 4.740 -0.000 0.000 0.303 86 N C -0.018 175.482 175.510 -0.017 0.000 1.140 86 N CA 0.241 53.331 53.050 0.067 0.000 0.788 86 N CB 2.350 40.865 38.487 0.047 0.000 1.361 86 N HN 1.255 nan 8.380 nan 0.000 0.489 87 V N -1.605 118.262 119.914 -0.078 0.000 2.850 87 V HA 0.718 4.838 4.120 -0.000 0.000 0.315 87 V C 0.016 176.089 176.094 -0.034 0.000 1.064 87 V CA -0.419 61.774 62.300 -0.178 0.000 0.979 87 V CB 1.609 33.177 31.823 -0.425 0.000 1.039 87 V HN 0.559 nan 8.190 nan 0.000 0.452 88 T N 2.998 117.527 114.554 -0.041 0.000 2.786 88 T HA 0.756 5.106 4.350 -0.000 0.000 0.283 88 T C -0.004 174.707 174.700 0.019 0.000 0.992 88 T CA 0.095 62.202 62.100 0.011 0.000 0.954 88 T CB 1.165 70.029 68.868 -0.007 0.000 0.934 88 T HN 1.315 nan 8.240 nan 0.000 0.440 89 A N 3.474 126.340 122.820 0.078 0.000 2.290 89 A HA 0.626 4.946 4.320 -0.000 0.000 0.310 89 A C 0.331 177.937 177.584 0.036 0.000 1.202 89 A CA -0.911 51.154 52.037 0.047 0.000 0.837 89 A CB 0.217 19.258 19.000 0.069 0.000 1.139 89 A HN 0.884 nan 8.150 nan 0.000 0.509 90 D N 1.467 121.876 120.400 0.014 0.000 2.414 90 D HA 0.104 4.744 4.640 -0.000 0.000 0.259 90 D C 1.147 177.456 176.300 0.015 0.000 1.269 90 D CA -0.067 53.939 54.000 0.011 0.000 1.028 90 D CB 0.443 41.244 40.800 0.002 0.000 1.093 90 D HN 0.540 nan 8.370 nan 0.000 0.545 91 K N -0.934 119.473 120.400 0.011 0.000 2.211 91 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 91 K C 0.191 176.797 176.600 0.010 0.000 1.047 91 K CA 1.188 57.483 56.287 0.012 0.000 0.935 91 K CB -0.286 32.219 32.500 0.008 0.000 0.728 91 K HN 0.273 nan 8.250 nan 0.000 0.452 92 D N 0.558 120.960 120.400 0.005 0.000 2.325 92 D HA 0.082 4.722 4.640 -0.000 0.000 0.234 92 D C 0.791 177.090 176.300 -0.002 0.000 1.122 92 D CA 0.724 54.724 54.000 0.001 0.000 0.850 92 D CB 0.569 41.368 40.800 -0.002 0.000 0.921 92 D HN 0.536 nan 8.370 nan 0.000 0.513 93 G N 0.239 109.040 108.800 0.001 0.000 2.162 93 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 93 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 93 G C 0.375 175.259 174.900 -0.027 0.000 0.976 93 G CA 0.182 45.278 45.100 -0.007 0.000 0.655 93 G HN 0.311 nan 8.290 nan 0.000 0.533 94 V N 0.840 120.741 119.914 -0.022 0.000 2.394 94 V HA 0.734 4.854 4.120 -0.000 0.000 0.282 94 V C 0.611 176.683 176.094 -0.037 0.000 1.031 94 V CA -0.100 62.181 62.300 -0.032 0.000 0.881 94 V CB 1.564 33.374 31.823 -0.022 0.000 0.982 94 V HN 1.083 nan 8.190 nan 0.000 0.451 95 A N 4.180 126.964 122.820 -0.060 0.000 2.256 95 A HA 0.502 4.822 4.320 -0.000 0.000 0.317 95 A C -0.170 177.369 177.584 -0.075 0.000 1.318 95 A CA -0.667 51.326 52.037 -0.072 0.000 0.894 95 A CB 0.078 19.011 19.000 -0.111 0.000 1.165 95 A HN 0.786 nan 8.150 nan 0.000 0.525 96 D N 1.879 122.248 120.400 -0.051 0.000 2.390 96 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 96 D C -0.287 175.975 176.300 -0.064 0.000 1.144 96 D CA 0.521 54.499 54.000 -0.037 0.000 0.880 96 D CB 1.728 42.520 40.800 -0.012 0.000 1.182 96 D HN 0.193 nan 8.370 nan 0.000 0.451 97 V N 1.637 121.515 119.914 -0.061 0.000 2.555 97 V HA 0.468 4.588 4.120 -0.000 0.000 0.302 97 V C 0.111 176.216 176.094 0.017 0.000 1.038 97 V CA -0.446 61.794 62.300 -0.100 0.000 0.887 97 V CB 1.874 33.565 31.823 -0.220 0.000 0.991 97 V HN 0.534 nan 8.190 nan 0.000 0.434 98 S N 5.266 120.974 115.700 0.013 0.000 2.614 98 S HA 0.672 5.142 4.470 -0.000 0.000 0.259 98 S C -1.253 173.377 174.600 0.050 0.000 1.118 98 S CA -0.342 57.901 58.200 0.072 0.000 1.065 98 S CB 0.306 63.532 63.200 0.043 0.000 1.121 98 S HN 0.557 nan 8.310 nan 0.000 0.458 99 I N 2.946 123.568 120.570 0.085 0.000 2.730 99 I HA 0.554 4.724 4.170 -0.000 0.000 0.298 99 I C -0.397 175.781 176.117 0.102 0.000 1.089 99 I CA -0.650 60.702 61.300 0.088 0.000 1.041 99 I CB 2.327 40.400 38.000 0.123 0.000 1.235 99 I HN 0.555 nan 8.210 nan 0.000 0.423 100 E N 3.468 123.719 120.200 0.086 0.000 2.234 100 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 100 E C -1.942 174.715 176.600 0.095 0.000 0.877 100 E CA -0.541 55.914 56.400 0.092 0.000 0.758 100 E CB 2.332 32.069 29.700 0.062 0.000 1.170 100 E HN 0.583 nan 8.360 nan 0.000 0.415 101 D N 1.193 121.662 120.400 0.115 0.000 2.934 101 D HA 0.197 4.837 4.640 -0.000 0.000 0.230 101 D C -0.432 175.934 176.300 0.110 0.000 1.204 101 D CA -0.443 53.624 54.000 0.112 0.000 0.873 101 D CB 1.662 42.545 40.800 0.137 0.000 1.645 101 D HN 0.265 nan 8.370 nan 0.000 0.502 102 S N 1.265 117.021 115.700 0.092 0.000 2.593 102 S HA 0.167 4.637 4.470 -0.000 0.000 0.236 102 S C 0.855 175.518 174.600 0.105 0.000 0.991 102 S CA -0.261 57.991 58.200 0.087 0.000 0.963 102 S CB 0.403 63.641 63.200 0.062 0.000 0.865 102 S HN 0.276 nan 8.310 nan 0.000 0.488 103 V N 1.907 121.896 119.914 0.126 0.000 2.788 103 V HA 0.323 4.443 4.120 -0.000 0.000 0.241 103 V C 1.198 177.437 176.094 0.242 0.000 1.083 103 V CA 0.256 62.660 62.300 0.173 0.000 1.103 103 V CB -0.275 31.609 31.823 0.102 0.000 0.800 103 V HN 0.710 nan 8.190 nan 0.000 0.476 104 I N -0.800 119.881 120.570 0.186 0.000 2.779 104 I HA 0.515 4.685 4.170 -0.000 0.000 0.285 104 I C 0.110 176.343 176.117 0.192 0.000 1.134 104 I CA 0.538 61.962 61.300 0.207 0.000 1.398 104 I CB 0.935 39.048 38.000 0.188 0.000 1.404 104 I HN 0.129 nan 8.210 nan 0.000 0.587 105 S N 3.501 119.308 115.700 0.179 0.000 2.618 105 S HA 0.575 5.045 4.470 -0.000 0.000 0.277 105 S C -0.025 174.609 174.600 0.057 0.000 1.138 105 S CA -0.930 57.337 58.200 0.113 0.000 0.844 105 S CB 1.729 64.981 63.200 0.087 0.000 1.127 105 S HN 0.719 nan 8.310 nan 0.000 0.474 106 L N 1.947 123.191 121.223 0.034 0.000 2.700 106 L HA 0.422 4.762 4.340 -0.000 0.000 0.234 106 L C -0.148 176.720 176.870 -0.003 0.000 1.156 106 L CA 0.008 54.841 54.840 -0.011 0.000 0.946 106 L CB 0.127 42.186 42.059 -0.001 0.000 1.216 106 L HN 0.453 nan 8.230 nan 0.000 0.493 107 S N -1.512 114.198 115.700 0.016 0.000 2.611 107 S HA 0.771 5.241 4.470 -0.000 0.000 0.268 107 S C 0.024 174.637 174.600 0.022 0.000 1.156 107 S CA -0.119 58.089 58.200 0.013 0.000 0.817 107 S CB 1.997 65.203 63.200 0.009 0.000 1.122 107 S HN 0.383 nan 8.310 nan 0.000 0.466 108 G N 1.601 110.411 108.800 0.018 0.000 2.498 108 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.245 108 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.245 108 G C -0.413 174.520 174.900 0.056 0.000 1.204 108 G CA 0.628 45.737 45.100 0.015 0.000 0.933 108 G HN 0.685 nan 8.290 nan 0.000 0.574 109 D N -0.217 120.222 120.400 0.064 0.000 2.301 109 D HA 0.100 4.739 4.640 -0.000 0.000 0.206 109 D C 1.540 178.048 176.300 0.348 0.000 0.979 109 D CA 1.214 55.310 54.000 0.161 0.000 0.874 109 D CB -0.239 40.641 40.800 0.133 0.000 0.968 109 D HN 0.703 nan 8.370 nan 0.000 0.510 110 H N -0.194 118.950 119.070 0.124 0.000 2.567 110 H HA 0.215 4.771 4.556 -0.000 0.000 0.294 110 H C 0.295 175.783 175.328 0.267 0.000 1.050 110 H CA -0.721 55.451 56.048 0.206 0.000 1.168 110 H CB 0.197 30.022 29.762 0.105 0.000 1.422 110 H HN 0.041 nan 8.280 nan 0.000 0.562 111 C N 2.162 121.627 119.300 0.275 0.000 2.653 111 C HA 0.086 4.546 4.460 -0.000 0.000 0.421 111 C C 1.936 176.899 174.990 -0.046 0.000 1.334 111 C CA -0.339 58.734 59.018 0.093 0.000 1.885 111 C CB -1.131 26.629 27.740 0.033 0.000 2.645 111 C HN 0.723 nan 8.230 nan 0.000 0.601 112 I N 4.616 125.106 120.570 -0.132 0.000 4.018 112 I HA 0.355 4.524 4.170 -0.000 0.000 0.337 112 I C 0.084 176.009 176.117 -0.320 0.000 1.327 112 I CA -0.280 60.839 61.300 -0.303 0.000 1.100 112 I CB -0.437 37.412 38.000 -0.251 0.000 1.025 112 I HN 0.344 nan 8.210 nan 0.000 0.396 113 I N 3.399 123.825 120.570 -0.240 0.000 2.648 113 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 113 I C 1.598 177.605 176.117 -0.183 0.000 1.153 113 I CA 1.092 62.265 61.300 -0.211 0.000 1.426 113 I CB -0.038 37.876 38.000 -0.144 0.000 1.381 113 I HN 0.573 nan 8.210 nan 0.000 0.571 114 G N 5.891 114.597 108.800 -0.157 0.000 2.179 114 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 114 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 114 G C 0.665 175.487 174.900 -0.130 0.000 0.977 114 G CA 0.001 45.031 45.100 -0.116 0.000 0.641 114 G HN 0.600 nan 8.290 nan 0.000 0.533 115 R N -0.640 119.739 120.500 -0.201 0.000 2.740 115 R HA 0.725 5.065 4.340 -0.000 0.000 0.223 115 R C -0.485 175.734 176.300 -0.135 0.000 1.362 115 R CA -0.250 55.725 56.100 -0.208 0.000 1.069 115 R CB 0.541 30.601 30.300 -0.401 0.000 1.739 115 R HN 0.114 nan 8.270 nan 0.000 0.533 116 T N 1.368 115.869 114.554 -0.087 0.000 2.824 116 T HA 0.319 4.669 4.350 -0.000 0.000 0.282 116 T C -1.169 173.520 174.700 -0.018 0.000 0.993 116 T CA -0.614 61.462 62.100 -0.040 0.000 0.967 116 T CB 1.344 70.207 68.868 -0.009 0.000 0.960 116 T HN 0.143 nan 8.240 nan 0.000 0.441 117 L N 5.022 126.225 121.223 -0.034 0.000 2.292 117 L HA 0.705 5.045 4.340 -0.000 0.000 0.284 117 L C -0.924 175.903 176.870 -0.072 0.000 1.065 117 L CA -0.144 54.662 54.840 -0.058 0.000 0.806 117 L CB 0.845 42.884 42.059 -0.034 0.000 1.175 117 L HN 0.426 nan 8.230 nan 0.000 0.431 118 V N 5.588 125.458 119.914 -0.074 0.000 2.604 118 V HA 0.549 4.669 4.120 -0.000 0.000 0.305 118 V C -0.642 175.445 176.094 -0.012 0.000 1.043 118 V CA -0.777 61.456 62.300 -0.111 0.000 0.888 118 V CB 2.027 33.676 31.823 -0.289 0.000 0.995 118 V HN 0.556 nan 8.190 nan 0.000 0.429 119 V N 4.584 124.502 119.914 0.008 0.000 2.555 119 V HA 0.605 4.725 4.120 -0.000 0.000 0.302 119 V C -0.508 175.601 176.094 0.025 0.000 1.038 119 V CA -0.208 62.188 62.300 0.161 0.000 0.887 119 V CB 1.543 33.482 31.823 0.194 0.000 0.991 119 V HN 0.928 nan 8.190 nan 0.000 0.434 120 H N 3.289 122.468 119.070 0.182 0.000 2.615 120 H HA 0.333 4.889 4.556 -0.000 0.000 0.346 120 H C 0.588 176.082 175.328 0.276 0.000 1.200 120 H CA -0.059 56.108 56.048 0.198 0.000 1.264 120 H CB 2.088 31.987 29.762 0.229 0.000 1.699 120 H HN 0.832 nan 8.280 nan 0.000 0.567 121 E N 1.017 121.435 120.200 0.364 0.000 2.058 121 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 121 E C -0.291 176.461 176.600 0.254 0.000 0.997 121 E CA 1.291 57.863 56.400 0.287 0.000 0.801 121 E CB 0.353 30.167 29.700 0.191 0.000 0.746 121 E HN 0.413 nan 8.360 nan 0.000 0.450 122 K N -0.736 119.770 120.400 0.178 0.000 2.346 122 K HA 0.555 4.875 4.320 -0.000 0.000 0.238 122 K C -0.773 175.826 176.600 -0.002 0.000 1.039 122 K CA -0.594 55.708 56.287 0.025 0.000 0.861 122 K CB 1.531 34.051 32.500 0.033 0.000 1.278 122 K HN 0.051 nan 8.250 nan 0.000 0.460 123 A N 1.231 124.015 122.820 -0.061 0.000 2.498 123 A HA -0.008 4.312 4.320 -0.000 0.000 0.239 123 A C -0.199 177.409 177.584 0.039 0.000 1.068 123 A CA 0.151 52.174 52.037 -0.024 0.000 0.766 123 A CB -0.036 18.943 19.000 -0.034 0.000 1.003 123 A HN 0.658 nan 8.150 nan 0.000 0.497 124 D N 1.101 121.553 120.400 0.087 0.000 2.312 124 D HA 0.165 4.805 4.640 -0.000 0.000 0.252 124 D C 0.209 176.588 176.300 0.131 0.000 1.150 124 D CA -0.210 53.883 54.000 0.155 0.000 0.870 124 D CB 1.054 42.028 40.800 0.290 0.000 1.153 124 D HN 0.526 nan 8.370 nan 0.000 0.457 125 D N 3.616 124.088 120.400 0.119 0.000 2.328 125 D HA -0.031 4.609 4.640 -0.000 0.000 0.226 125 D C 1.130 177.495 176.300 0.108 0.000 1.066 125 D CA -0.154 53.898 54.000 0.086 0.000 0.861 125 D CB -0.591 40.241 40.800 0.054 0.000 0.912 125 D HN 0.548 nan 8.370 nan 0.000 0.521 126 L N -1.104 120.227 121.223 0.180 0.000 4.001 126 L HA -0.233 4.107 4.340 -0.000 0.000 0.413 126 L C 1.327 178.235 176.870 0.063 0.000 1.185 126 L CA 0.230 55.134 54.840 0.107 0.000 0.963 126 L CB -2.242 39.843 42.059 0.044 0.000 1.976 126 L HN 0.428 nan 8.230 nan 0.000 0.939 127 G N -0.622 108.277 108.800 0.165 0.000 2.159 127 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.256 127 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.256 127 G C 0.593 175.520 174.900 0.044 0.000 0.977 127 G CA 0.591 45.754 45.100 0.105 0.000 0.652 127 G HN 0.529 nan 8.290 nan 0.000 0.531 128 K N 0.251 120.675 120.400 0.041 0.000 2.437 128 K HA 0.364 4.684 4.320 -0.000 0.000 0.205 128 K C 2.039 178.650 176.600 0.019 0.000 1.026 128 K CA 0.320 56.620 56.287 0.021 0.000 1.153 128 K CB 0.661 33.171 32.500 0.017 0.000 0.863 128 K HN 0.264 nan 8.250 nan 0.000 0.502 129 G N 0.379 109.193 108.800 0.023 0.000 2.777 129 G HA2 0.070 4.030 3.960 -0.000 0.000 0.211 129 G HA3 0.070 4.030 3.960 -0.000 0.000 0.211 129 G C 1.038 175.943 174.900 0.008 0.000 1.149 129 G CA 0.403 45.512 45.100 0.015 0.000 0.785 129 G HN 0.384 nan 8.290 nan 0.000 0.536 130 G N 0.134 108.938 108.800 0.007 0.000 2.179 130 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 130 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 130 G C 0.334 175.234 174.900 0.001 0.000 0.977 130 G CA 0.553 45.654 45.100 0.003 0.000 0.641 130 G HN 0.986 nan 8.290 nan 0.000 0.533 131 N N -0.326 118.374 118.700 -0.000 0.000 2.531 131 N HA 0.482 5.222 4.740 -0.000 0.000 0.290 131 N C 0.828 176.334 175.510 -0.007 0.000 1.257 131 N CA -0.349 52.699 53.050 -0.004 0.000 0.863 131 N CB 0.584 39.068 38.487 -0.004 0.000 1.320 131 N HN 0.166 nan 8.380 nan 0.000 0.538 132 E N -0.445 119.749 120.200 -0.009 0.000 2.110 132 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 132 E C 0.753 177.340 176.600 -0.022 0.000 0.988 132 E CA 1.319 57.711 56.400 -0.013 0.000 0.804 132 E CB 0.031 29.723 29.700 -0.012 0.000 0.745 132 E HN 0.720 nan 8.360 nan 0.000 0.458 133 E N 0.788 120.972 120.200 -0.028 0.000 2.204 133 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 133 E C 1.974 178.535 176.600 -0.065 0.000 0.989 133 E CA 0.952 57.323 56.400 -0.049 0.000 0.824 133 E CB -0.148 29.527 29.700 -0.042 0.000 0.756 133 E HN 0.043 nan 8.360 nan 0.000 0.477 134 S N -0.879 114.801 115.700 -0.033 0.000 2.383 134 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 134 S C 1.951 176.559 174.600 0.013 0.000 1.030 134 S CA 1.955 60.147 58.200 -0.014 0.000 1.002 134 S CB -0.689 62.520 63.200 0.016 0.000 0.829 134 S HN 0.605 nan 8.310 nan 0.000 0.467 135 T N -1.658 112.900 114.554 0.007 0.000 3.160 135 T HA 0.199 4.549 4.350 -0.000 0.000 0.257 135 T C 1.314 176.032 174.700 0.030 0.000 1.147 135 T CA 0.444 62.560 62.100 0.026 0.000 1.064 135 T CB -0.082 68.789 68.868 0.005 0.000 0.949 135 T HN 0.476 nan 8.240 nan 0.000 0.526 136 K N 0.875 121.245 120.400 -0.050 0.000 2.273 136 K HA 0.143 4.462 4.320 -0.000 0.000 0.206 136 K C 2.040 178.432 176.600 -0.348 0.000 1.072 136 K CA 1.037 57.268 56.287 -0.093 0.000 0.953 136 K CB 0.406 32.833 32.500 -0.122 0.000 1.043 136 K HN 0.440 nan 8.250 nan 0.000 0.477 137 T N -3.275 110.992 114.554 -0.480 0.000 3.058 137 T HA 0.243 4.593 4.350 -0.000 0.000 0.278 137 T C 1.202 175.478 174.700 -0.708 0.000 0.974 137 T CA 0.292 61.980 62.100 -0.686 0.000 0.893 137 T CB 1.030 69.682 68.868 -0.360 0.000 1.138 137 T HN 0.314 nan 8.240 nan 0.000 0.529 138 G N 2.856 111.299 108.800 -0.594 0.000 2.168 138 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 138 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 138 G C 0.396 175.250 174.900 -0.075 0.000 0.997 138 G CA 0.134 45.120 45.100 -0.190 0.000 0.708 138 G HN 0.651 nan 8.290 nan 0.000 0.520 139 N N -2.270 116.371 118.700 -0.100 0.000 2.725 139 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 139 N C 1.453 176.950 175.510 -0.022 0.000 1.103 139 N CA 1.417 54.441 53.050 -0.043 0.000 0.707 139 N CB -1.305 37.174 38.487 -0.014 0.000 1.043 139 N HN 1.504 nan 8.380 nan 0.000 0.553 140 A N -0.073 122.713 122.820 -0.057 0.000 2.167 140 A HA 0.404 4.724 4.320 -0.000 0.000 0.214 140 A C 1.579 179.208 177.584 0.075 0.000 1.151 140 A CA 1.781 53.798 52.037 -0.034 0.000 0.735 140 A CB -0.160 18.711 19.000 -0.214 0.000 0.802 140 A HN 1.156 nan 8.150 nan 0.000 0.467 141 G N -0.479 108.375 108.800 0.090 0.000 2.553 141 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.242 141 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.242 141 G C 0.409 175.495 174.900 0.309 0.000 1.277 141 G CA 0.400 45.596 45.100 0.160 0.000 0.910 141 G HN 1.747 nan 8.290 nan 0.000 0.576 142 S N -0.292 115.543 115.700 0.224 0.000 2.608 142 S HA 0.587 5.057 4.470 -0.000 0.000 0.261 142 S C 0.453 175.145 174.600 0.152 0.000 1.314 142 S CA 0.335 58.641 58.200 0.177 0.000 0.992 142 S CB 0.945 64.203 63.200 0.097 0.000 0.935 142 S HN 0.833 nan 8.310 nan 0.000 0.564 143 R N 1.218 121.718 120.500 0.000 0.000 2.198 143 R HA 0.366 4.706 4.340 -0.000 0.000 0.339 143 R C 0.470 176.709 176.300 -0.103 0.000 1.020 143 R CA -0.344 55.641 56.100 -0.192 0.000 0.864 143 R CB 0.501 30.663 30.300 -0.231 0.000 1.105 143 R HN 0.629 nan 8.270 nan 0.000 0.463 144 L N 1.340 122.509 121.223 -0.090 0.000 2.209 144 L HA 0.229 4.569 4.340 -0.000 0.000 0.207 144 L C 0.806 177.640 176.870 -0.060 0.000 1.094 144 L CA 0.521 55.333 54.840 -0.046 0.000 0.790 144 L CB 0.034 42.077 42.059 -0.027 0.000 0.932 144 L HN 0.652 nan 8.230 nan 0.000 0.447 145 A N -0.975 121.798 122.820 -0.080 0.000 2.597 145 A HA 0.592 4.912 4.320 -0.000 0.000 0.292 145 A C -1.294 176.248 177.584 -0.071 0.000 1.057 145 A CA -0.460 51.541 52.037 -0.061 0.000 0.674 145 A CB 1.204 20.180 19.000 -0.040 0.000 1.278 145 A HN 0.225 nan 8.150 nan 0.000 0.416 146 C N -0.798 118.468 119.300 -0.056 0.000 3.312 146 C HA 1.036 5.496 4.460 -0.000 0.000 0.332 146 C C -0.024 174.944 174.990 -0.036 0.000 1.340 146 C CA 0.147 59.128 59.018 -0.062 0.000 1.265 146 C CB 1.169 28.845 27.740 -0.106 0.000 1.563 146 C HN 2.677 nan 8.230 nan 0.000 0.471 147 G N 0.216 108.998 108.800 -0.029 0.000 2.632 147 G HA2 0.629 4.589 3.960 -0.000 0.000 0.292 147 G HA3 0.629 4.589 3.960 -0.000 0.000 0.292 147 G C -1.593 173.293 174.900 -0.023 0.000 1.465 147 G CA -0.389 44.699 45.100 -0.020 0.000 0.824 147 G HN 1.450 nan 8.290 nan 0.000 0.509 148 V N 1.180 121.078 119.914 -0.026 0.000 2.583 148 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 148 V C 0.602 176.664 176.094 -0.053 0.000 1.051 148 V CA -0.296 61.979 62.300 -0.042 0.000 1.010 148 V CB 1.197 32.998 31.823 -0.036 0.000 0.988 148 V HN 0.535 nan 8.190 nan 0.000 0.478 149 I N 4.243 124.754 120.570 -0.099 0.000 2.396 149 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 149 I C 0.926 176.960 176.117 -0.138 0.000 1.056 149 I CA 0.624 61.834 61.300 -0.150 0.000 1.365 149 I CB 0.663 38.469 38.000 -0.324 0.000 1.407 149 I HN 0.760 nan 8.210 nan 0.000 0.509 150 G N 6.194 114.939 108.800 -0.092 0.000 2.569 150 G HA2 0.677 4.637 3.960 -0.000 0.000 0.300 150 G HA3 0.677 4.637 3.960 -0.000 0.000 0.300 150 G C -0.552 174.312 174.900 -0.060 0.000 1.269 150 G CA -0.887 44.170 45.100 -0.072 0.000 0.959 150 G HN 0.457 nan 8.290 nan 0.000 0.478 151 I N 1.031 121.571 120.570 -0.049 0.000 2.710 151 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 151 I C 0.976 177.086 176.117 -0.010 0.000 1.181 151 I CA 0.380 61.663 61.300 -0.029 0.000 1.430 151 I CB 0.901 38.886 38.000 -0.024 0.000 1.367 151 I HN 0.516 nan 8.210 nan 0.000 0.577 152 A N 5.927 128.750 122.820 0.006 0.000 2.350 152 A HA 0.518 4.838 4.320 -0.000 0.000 0.318 152 A C -0.327 177.272 177.584 0.025 0.000 1.132 152 A CA -0.615 51.432 52.037 0.017 0.000 0.811 152 A CB 1.301 20.317 19.000 0.027 0.000 1.313 152 A HN 0.722 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.816 119.800 0.026 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481