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 2iyk_1_B DATA FIRST_RESID 8 DATA SEQUENCE LPIHACSYCG IHDPACVVYC NTSKKWFCNG RGNTSGSHIV NHLVRAKCKE DATA SEQUENCE VTLHKDGPLG ETVLECYNCG CRNVFLLGFI PAKADSVVVL LCRQPCASQS DATA SEQUENCE SLKDINWDSS QWQPLIQDRC FLSWLVKIPS EQEQLRARQI TAQQINKLEE DATA SEQUENCE LWKEN 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.714 176.870 -0.260 0.000 1.165 8 L CA 0.000 54.724 54.840 -0.193 0.000 0.813 8 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 9 P HA 0.374 nan 4.420 nan 0.000 0.273 9 P C 1.172 178.223 177.300 -0.415 0.000 1.250 9 P CA -0.423 62.398 63.100 -0.465 0.000 0.793 9 P CB 0.763 31.993 31.700 -0.783 0.000 1.011 10 I N 0.350 120.739 120.570 -0.302 0.000 2.454 10 I HA -0.199 3.977 4.170 0.010 0.000 0.254 10 I C 1.631 177.588 176.117 -0.268 0.000 1.156 10 I CA 0.996 62.199 61.300 -0.163 0.000 1.433 10 I CB -0.128 37.862 38.000 -0.017 0.000 1.082 10 I HN 0.408 nan 8.210 nan 0.000 0.432 11 H N -0.422 118.347 119.070 -0.500 0.000 2.519 11 H HA 0.399 4.961 4.556 0.009 0.000 0.289 11 H C 0.546 175.544 175.328 -0.549 0.000 1.040 11 H CA 0.009 55.370 56.048 -1.146 0.000 1.165 11 H CB -0.620 28.269 29.762 -1.454 0.000 1.462 11 H HN 0.246 nan 8.280 nan 0.000 0.555 12 A N 1.551 124.113 122.820 -0.431 0.000 2.440 12 A HA 0.152 4.478 4.320 0.010 0.000 0.251 12 A C 0.539 178.080 177.584 -0.070 0.000 1.089 12 A CA -0.267 51.667 52.037 -0.171 0.000 0.779 12 A CB -0.238 18.692 19.000 -0.118 0.000 1.022 12 A HN 0.705 nan 8.150 nan 0.000 0.492 13 C N 2.996 122.290 119.300 -0.010 0.000 2.437 13 C HA 0.110 4.575 4.460 0.010 0.000 0.399 13 C C 1.747 176.665 174.990 -0.120 0.000 1.478 13 C CA 0.502 59.496 59.018 -0.039 0.000 1.538 13 C CB -1.303 26.504 27.740 0.112 0.000 2.506 13 C HN 0.849 nan 8.230 nan 0.000 0.603 14 S N 3.600 119.048 115.700 -0.420 0.000 2.547 14 S HA -0.041 4.435 4.470 0.010 0.000 0.235 14 S C 1.053 175.755 174.600 0.170 0.000 0.980 14 S CA 1.111 59.164 58.200 -0.245 0.000 0.941 14 S CB -0.153 62.676 63.200 -0.618 0.000 0.763 14 S HN 0.945 nan 8.310 nan 0.000 0.532 15 Y N -0.434 119.922 120.300 0.094 0.000 2.314 15 Y HA -0.025 4.530 4.550 0.009 0.000 0.294 15 Y C 2.733 178.629 175.900 -0.006 0.000 1.139 15 Y CA 0.614 58.734 58.100 0.033 0.000 1.162 15 Y CB 0.028 38.379 38.460 -0.183 0.000 1.121 15 Y HN 0.517 nan 8.280 nan 0.000 0.529 16 C N -2.519 116.901 119.300 0.200 0.000 3.123 16 C HA 0.709 5.175 4.460 0.010 0.000 0.399 16 C C 1.746 176.804 174.990 0.113 0.000 1.320 16 C CA 0.313 59.427 59.018 0.160 0.000 1.949 16 C CB 0.555 28.442 27.740 0.245 0.000 2.692 16 C HN 0.724 nan 8.230 nan 0.000 0.623 17 G N 1.543 110.402 108.800 0.098 0.000 2.159 17 G HA2 -0.168 3.797 3.960 0.010 0.000 0.227 17 G HA3 -0.168 3.797 3.960 0.010 0.000 0.227 17 G C -0.159 174.767 174.900 0.044 0.000 0.986 17 G CA 0.124 45.264 45.100 0.068 0.000 0.651 17 G HN 0.668 nan 8.290 nan 0.000 0.523 18 I N 2.332 122.913 120.570 0.018 0.000 2.683 18 I HA 0.149 4.325 4.170 0.010 0.000 0.286 18 I C 1.652 177.723 176.117 -0.077 0.000 1.175 18 I CA 0.687 61.933 61.300 -0.089 0.000 1.429 18 I CB 0.415 38.403 38.000 -0.020 0.000 1.371 18 I HN 0.479 nan 8.210 nan 0.000 0.569 19 H N 3.154 122.191 119.070 -0.055 0.000 2.767 19 H HA 0.204 4.766 4.556 0.010 0.000 0.260 19 H C -0.214 175.109 175.328 -0.008 0.000 1.172 19 H CA -0.637 55.353 56.048 -0.097 0.000 1.048 19 H CB 0.009 29.614 29.762 -0.262 0.000 1.697 19 H HN 0.481 nan 8.280 nan 0.000 0.606 20 D N 3.594 123.960 120.400 -0.057 0.000 2.412 20 D HA 0.021 4.667 4.640 0.010 0.000 0.257 20 D C -1.446 174.775 176.300 -0.133 0.000 1.217 20 D CA -1.800 52.165 54.000 -0.057 0.000 0.897 20 D CB 1.788 42.540 40.800 -0.080 0.000 1.132 20 D HN 0.137 nan 8.370 nan 0.000 0.493 21 P HA -0.130 nan 4.420 nan 0.000 0.218 21 P C 0.788 177.883 177.300 -0.341 0.000 1.146 21 P CA 1.247 63.923 63.100 -0.706 0.000 0.813 21 P CB 0.184 31.408 31.700 -0.793 0.000 0.778 22 A N -1.925 120.797 122.820 -0.163 0.000 2.119 22 A HA -0.087 4.239 4.320 0.010 0.000 0.216 22 A C 1.983 179.541 177.584 -0.043 0.000 1.152 22 A CA 1.085 53.080 52.037 -0.070 0.000 0.708 22 A CB -1.312 17.662 19.000 -0.043 0.000 0.805 22 A HN 0.243 nan 8.150 nan 0.000 0.460 23 C N -1.033 118.240 119.300 -0.046 0.000 2.865 23 C HA 0.337 4.803 4.460 0.010 0.000 0.280 23 C C 0.993 176.005 174.990 0.037 0.000 1.255 23 C CA 0.132 59.144 59.018 -0.009 0.000 1.705 23 C CB -0.980 26.752 27.740 -0.014 0.000 2.080 23 C HN 0.477 nan 8.230 nan 0.000 0.591 24 V N -0.514 119.440 119.914 0.067 0.000 2.834 24 V HA 0.868 4.994 4.120 0.010 0.000 0.313 24 V C -0.608 175.685 176.094 0.331 0.000 1.060 24 V CA -0.367 62.062 62.300 0.215 0.000 0.989 24 V CB 1.459 33.421 31.823 0.232 0.000 1.041 24 V HN -0.068 nan 8.190 nan 0.000 0.459 25 V N 2.829 122.966 119.914 0.372 0.000 2.638 25 V HA 0.372 4.498 4.120 0.010 0.000 0.306 25 V C -1.134 174.970 176.094 0.017 0.000 1.052 25 V CA -0.563 61.824 62.300 0.145 0.000 0.885 25 V CB 1.746 33.471 31.823 -0.163 0.000 0.999 25 V HN 0.938 nan 8.190 nan 0.000 0.424 26 Y N 4.271 124.215 120.300 -0.594 0.000 2.313 26 Y HA 0.505 5.061 4.550 0.010 0.000 0.332 26 Y C 0.232 175.841 175.900 -0.486 0.000 1.071 26 Y CA -0.433 57.006 58.100 -1.101 0.000 1.169 26 Y CB 1.215 38.642 38.460 -1.723 0.000 1.192 26 Y HN 0.770 nan 8.280 nan 0.000 0.487 27 C N 8.583 127.334 119.300 -0.914 0.000 2.246 27 C HA 0.281 4.746 4.460 0.010 0.000 0.329 27 C C 1.082 175.628 174.990 -0.739 0.000 1.221 27 C CA -0.796 57.891 59.018 -0.552 0.000 1.697 27 C CB -1.316 26.303 27.740 -0.203 0.000 2.312 27 C HN 1.044 nan 8.230 nan 0.000 0.509 28 N N 2.948 121.420 118.700 -0.380 0.000 2.094 28 N HA -0.118 4.628 4.740 0.010 0.000 0.191 28 N C 1.736 177.161 175.510 -0.142 0.000 1.023 28 N CA 2.114 55.058 53.050 -0.175 0.000 0.857 28 N CB -0.281 38.196 38.487 -0.016 0.000 1.013 28 N HN 0.786 nan 8.380 nan 0.000 0.426 29 T N -0.081 114.407 114.554 -0.110 0.000 2.732 29 T HA -0.060 4.296 4.350 0.010 0.000 0.261 29 T C 1.992 176.652 174.700 -0.067 0.000 1.040 29 T CA 1.623 63.690 62.100 -0.054 0.000 1.145 29 T CB -0.311 68.547 68.868 -0.015 0.000 0.866 29 T HN 0.458 nan 8.240 nan 0.000 0.427 30 S N 0.473 116.127 115.700 -0.078 0.000 2.575 30 S HA 0.200 4.676 4.470 0.010 0.000 0.215 30 S C 0.552 175.033 174.600 -0.198 0.000 0.966 30 S CA -0.233 57.922 58.200 -0.075 0.000 0.911 30 S CB -0.378 62.862 63.200 0.066 0.000 0.780 30 S HN 0.510 nan 8.310 nan 0.000 0.514 31 K N 0.405 120.607 120.400 -0.330 0.000 3.125 31 K HA -0.158 4.168 4.320 0.010 0.000 0.268 31 K C -0.797 175.583 176.600 -0.368 0.000 1.078 31 K CA 0.730 56.799 56.287 -0.364 0.000 0.775 31 K CB -1.752 30.709 32.500 -0.064 0.000 1.253 31 K HN 0.526 nan 8.250 nan 0.000 0.486 32 K N -0.471 119.587 120.400 -0.569 0.000 2.443 32 K HA 0.506 4.832 4.320 0.010 0.000 0.251 32 K C -0.874 175.368 176.600 -0.597 0.000 0.972 32 K CA -0.881 55.115 56.287 -0.486 0.000 0.833 32 K CB 1.162 33.305 32.500 -0.595 0.000 1.317 32 K HN 0.039 nan 8.250 nan 0.000 0.441 33 W N 1.263 122.248 121.300 -0.525 0.000 2.449 33 W HA 0.524 5.190 4.660 0.009 0.000 0.331 33 W C -0.612 175.397 176.519 -0.850 0.000 1.119 33 W CA -0.177 56.946 57.345 -0.370 0.000 1.240 33 W CB 0.720 30.121 29.460 -0.099 0.000 1.251 33 W HN 0.293 nan 8.180 nan 0.000 0.576 34 F N 1.932 121.948 119.950 0.110 0.000 2.596 34 F HA 0.383 4.916 4.527 0.011 0.000 0.311 34 F C 0.298 176.176 175.800 0.129 0.000 1.116 34 F CA -1.418 56.591 58.000 0.016 0.000 0.957 34 F CB 0.653 39.569 39.000 -0.141 0.000 1.250 34 F HN 0.443 nan 8.300 nan 0.000 0.444 35 C N 0.512 120.008 119.300 0.327 0.000 2.403 35 C HA 0.398 4.863 4.460 0.010 0.000 0.361 35 C C 0.957 176.065 174.990 0.197 0.000 1.274 35 C CA -0.564 58.589 59.018 0.225 0.000 2.433 35 C CB 1.054 28.902 27.740 0.180 0.000 2.323 35 C HN 1.013 nan 8.230 nan 0.000 0.614 36 N N -0.139 118.626 118.700 0.109 0.000 2.327 36 N HA 0.232 4.978 4.740 0.010 0.000 0.231 36 N C 0.414 175.939 175.510 0.025 0.000 1.130 36 N CA -0.042 53.063 53.050 0.093 0.000 0.845 36 N CB -0.063 38.469 38.487 0.075 0.000 1.073 36 N HN 0.959 nan 8.380 nan 0.000 0.496 37 G N 0.067 108.842 108.800 -0.042 0.000 2.434 37 G HA2 0.205 4.170 3.960 0.010 0.000 0.330 37 G HA3 0.205 4.170 3.960 0.010 0.000 0.330 37 G C 0.720 175.421 174.900 -0.331 0.000 1.155 37 G CA -0.585 44.436 45.100 -0.132 0.000 0.917 37 G HN 0.403 nan 8.290 nan 0.000 0.493 38 R N 0.579 120.942 120.500 -0.228 0.000 2.308 38 R HA 0.349 4.695 4.340 0.010 0.000 0.202 38 R C 1.429 177.648 176.300 -0.135 0.000 0.898 38 R CA 0.615 56.595 56.100 -0.200 0.000 1.046 38 R CB -0.287 29.985 30.300 -0.048 0.000 1.026 38 R HN 0.998 nan 8.270 nan 0.000 0.512 39 G N 2.542 111.281 108.800 -0.102 0.000 2.672 39 G HA2 -0.428 3.538 3.960 0.010 0.000 0.324 39 G HA3 -0.428 3.538 3.960 0.010 0.000 0.324 39 G C 0.181 175.126 174.900 0.075 0.000 1.286 39 G CA 0.741 45.877 45.100 0.060 0.000 1.004 39 G HN 0.462 nan 8.290 nan 0.000 0.548 40 N N 1.934 120.702 118.700 0.114 0.000 2.383 40 N HA 0.207 4.953 4.740 0.010 0.000 0.192 40 N C 0.953 176.502 175.510 0.064 0.000 1.141 40 N CA 1.328 54.420 53.050 0.069 0.000 0.851 40 N CB 0.201 38.719 38.487 0.052 0.000 0.976 40 N HN 0.990 nan 8.380 nan 0.000 0.465 41 T N -3.267 111.344 114.554 0.095 0.000 2.949 41 T HA 0.399 4.755 4.350 0.010 0.000 0.287 41 T C 1.194 175.932 174.700 0.063 0.000 1.034 41 T CA -0.682 61.468 62.100 0.084 0.000 1.018 41 T CB 1.622 70.574 68.868 0.140 0.000 1.135 41 T HN 0.006 nan 8.240 nan 0.000 0.532 42 S N -0.635 115.097 115.700 0.054 0.000 2.501 42 S HA 0.370 4.846 4.470 0.010 0.000 0.220 42 S C 1.056 175.684 174.600 0.046 0.000 0.997 42 S CA -0.152 58.072 58.200 0.040 0.000 0.919 42 S CB -0.279 62.938 63.200 0.030 0.000 0.778 42 S HN 1.172 nan 8.310 nan 0.000 0.523 43 G N 1.390 110.233 108.800 0.071 0.000 2.568 43 G HA2 0.545 4.511 3.960 0.010 0.000 0.313 43 G HA3 0.545 4.511 3.960 0.010 0.000 0.313 43 G C -0.402 174.556 174.900 0.098 0.000 1.227 43 G CA -0.407 44.741 45.100 0.080 0.000 0.979 43 G HN 0.382 nan 8.290 nan 0.000 0.486 44 S N -1.339 114.416 115.700 0.091 0.000 2.600 44 S HA 0.149 4.625 4.470 0.010 0.000 0.265 44 S C 0.989 175.736 174.600 0.245 0.000 1.325 44 S CA 0.012 58.261 58.200 0.082 0.000 1.002 44 S CB 0.598 63.855 63.200 0.096 0.000 0.921 44 S HN 0.666 nan 8.310 nan 0.000 0.554 45 H N 0.822 120.049 119.070 0.262 0.000 2.326 45 H HA -0.050 4.512 4.556 0.010 0.000 0.301 45 H C 1.837 177.335 175.328 0.283 0.000 1.081 45 H CA 1.668 57.951 56.048 0.391 0.000 1.334 45 H CB -0.317 29.737 29.762 0.487 0.000 1.385 45 H HN 0.608 nan 8.280 nan 0.000 0.504 46 I N 0.340 121.116 120.570 0.342 0.000 2.163 46 I HA -0.236 3.940 4.170 0.010 0.000 0.243 46 I C 2.338 178.565 176.117 0.185 0.000 1.085 46 I CA 0.921 62.327 61.300 0.176 0.000 1.347 46 I CB -0.879 37.279 38.000 0.263 0.000 1.044 46 I HN 0.037 nan 8.210 nan 0.000 0.408 47 V N 1.403 121.458 119.914 0.235 0.000 2.343 47 V HA -0.257 3.869 4.120 0.010 0.000 0.247 47 V C 2.418 178.630 176.094 0.196 0.000 1.051 47 V CA 2.090 64.501 62.300 0.185 0.000 1.036 47 V CB -1.021 30.873 31.823 0.119 0.000 0.654 47 V HN 0.434 nan 8.190 nan 0.000 0.451 48 N N -0.001 118.837 118.700 0.230 0.000 2.043 48 N HA -0.219 4.527 4.740 0.010 0.000 0.193 48 N C 1.837 177.459 175.510 0.187 0.000 1.037 48 N CA 2.131 55.315 53.050 0.223 0.000 0.851 48 N CB -0.666 38.007 38.487 0.310 0.000 1.027 48 N HN 0.739 nan 8.380 nan 0.000 0.422 49 H N 0.888 119.999 119.070 0.068 0.000 2.267 49 H HA 0.026 4.587 4.556 0.009 0.000 0.297 49 H C 2.089 177.365 175.328 -0.086 0.000 1.080 49 H CA 1.687 57.645 56.048 -0.150 0.000 1.278 49 H CB -0.491 28.681 29.762 -0.984 0.000 1.365 49 H HN 0.100 nan 8.280 nan 0.000 0.489 50 L N -0.507 120.679 121.223 -0.062 0.000 2.129 50 L HA -0.192 4.154 4.340 0.010 0.000 0.212 50 L C 2.534 179.443 176.870 0.064 0.000 1.087 50 L CA 1.087 55.950 54.840 0.039 0.000 0.757 50 L CB -0.397 41.813 42.059 0.251 0.000 0.896 50 L HN 0.249 nan 8.230 nan 0.000 0.434 51 V N -0.979 118.977 119.914 0.070 0.000 2.302 51 V HA -0.152 3.974 4.120 0.010 0.000 0.243 51 V C 2.680 178.735 176.094 -0.066 0.000 1.036 51 V CA 1.317 63.606 62.300 -0.019 0.000 1.020 51 V CB -0.482 31.343 31.823 0.003 0.000 0.657 51 V HN 0.353 nan 8.190 nan 0.000 0.453 52 R N 0.378 120.846 120.500 -0.054 0.000 2.070 52 R HA -0.039 4.307 4.340 0.010 0.000 0.233 52 R C 2.212 178.461 176.300 -0.086 0.000 1.137 52 R CA 1.721 57.789 56.100 -0.052 0.000 0.945 52 R CB -0.962 29.336 30.300 -0.004 0.000 0.845 52 R HN 0.503 nan 8.270 nan 0.000 0.430 53 A N 0.702 123.407 122.820 -0.191 0.000 2.206 53 A HA -0.022 4.304 4.320 0.010 0.000 0.211 53 A C 0.244 177.747 177.584 -0.135 0.000 1.158 53 A CA 0.420 52.339 52.037 -0.197 0.000 0.761 53 A CB -0.089 18.637 19.000 -0.457 0.000 0.801 53 A HN 0.376 nan 8.150 nan 0.000 0.473 54 K N -1.563 118.765 120.400 -0.119 0.000 3.239 54 K HA -0.153 4.173 4.320 0.010 0.000 0.270 54 K C -0.705 175.872 176.600 -0.039 0.000 1.083 54 K CA 0.462 56.705 56.287 -0.074 0.000 0.782 54 K CB -2.779 29.686 32.500 -0.058 0.000 1.290 54 K HN 0.540 nan 8.250 nan 0.000 0.474 55 C N -0.428 118.860 119.300 -0.020 0.000 2.486 55 C HA 0.473 4.939 4.460 0.010 0.000 0.348 55 C C 1.419 176.509 174.990 0.166 0.000 1.203 55 C CA -0.676 58.363 59.018 0.034 0.000 1.911 55 C CB 1.839 29.569 27.740 -0.017 0.000 2.340 55 C HN 0.545 nan 8.230 nan 0.000 0.511 56 K N -0.512 119.968 120.400 0.134 0.000 2.585 56 K HA 0.161 4.487 4.320 0.010 0.000 0.210 56 K C -0.223 176.424 176.600 0.079 0.000 1.504 56 K CA 0.319 56.712 56.287 0.177 0.000 1.029 56 K CB 0.419 33.025 32.500 0.176 0.000 1.332 56 K HN 0.672 nan 8.250 nan 0.000 0.569 57 E N 1.212 121.441 120.200 0.047 0.000 2.179 57 E HA 0.436 4.792 4.350 0.010 0.000 0.275 57 E C -0.871 175.726 176.600 -0.004 0.000 0.945 57 E CA -0.960 55.455 56.400 0.025 0.000 0.792 57 E CB 2.401 32.113 29.700 0.020 0.000 1.125 57 E HN -0.025 nan 8.360 nan 0.000 0.397 58 V N -0.729 119.183 119.914 -0.004 0.000 3.160 58 V HA 0.761 4.887 4.120 0.010 0.000 0.310 58 V C -0.638 175.442 176.094 -0.023 0.000 1.181 58 V CA -0.625 61.649 62.300 -0.044 0.000 1.047 58 V CB 2.200 33.975 31.823 -0.080 0.000 1.068 58 V HN 0.642 nan 8.190 nan 0.000 0.441 59 T N 2.649 117.187 114.554 -0.026 0.000 2.912 59 T HA 0.679 5.035 4.350 0.010 0.000 0.299 59 T C -0.548 174.128 174.700 -0.041 0.000 1.052 59 T CA -0.471 61.617 62.100 -0.020 0.000 0.996 59 T CB 1.497 70.362 68.868 -0.004 0.000 1.070 59 T HN 0.754 nan 8.240 nan 0.000 0.465 60 L N 1.550 122.771 121.223 -0.004 0.000 2.399 60 L HA 0.492 4.838 4.340 0.010 0.000 0.265 60 L C 0.505 177.488 176.870 0.188 0.000 1.089 60 L CA -1.078 53.805 54.840 0.071 0.000 0.802 60 L CB 0.598 42.663 42.059 0.009 0.000 1.180 60 L HN 0.703 nan 8.230 nan 0.000 0.454 61 H N 1.065 120.254 119.070 0.199 0.000 2.707 61 H HA -0.013 4.549 4.556 0.010 0.000 0.359 61 H C 0.929 176.270 175.328 0.022 0.000 1.113 61 H CA 0.369 56.508 56.048 0.152 0.000 1.422 61 H CB 0.979 30.714 29.762 -0.046 0.000 1.443 61 H HN 0.500 nan 8.280 nan 0.000 0.591 62 K N 2.197 122.380 120.400 -0.360 0.000 2.074 62 K HA -0.209 4.117 4.320 0.010 0.000 0.209 62 K C 0.342 176.949 176.600 0.011 0.000 1.048 62 K CA 2.203 58.377 56.287 -0.189 0.000 0.926 62 K CB 0.062 32.373 32.500 -0.315 0.000 0.713 62 K HN 0.685 nan 8.250 nan 0.000 0.444 63 D N 0.075 120.622 120.400 0.246 0.000 2.339 63 D HA 0.079 4.725 4.640 0.010 0.000 0.217 63 D C 0.705 177.053 176.300 0.080 0.000 1.050 63 D CA 0.335 54.425 54.000 0.150 0.000 0.856 63 D CB 0.236 41.100 40.800 0.107 0.000 0.922 63 D HN 0.350 nan 8.370 nan 0.000 0.518 64 G N 1.343 110.206 108.800 0.106 0.000 2.611 64 G HA2 0.154 4.120 3.960 0.010 0.000 0.273 64 G HA3 0.154 4.120 3.960 0.010 0.000 0.273 64 G C -1.306 173.619 174.900 0.043 0.000 1.305 64 G CA -0.717 44.414 45.100 0.052 0.000 1.010 64 G HN -0.045 nan 8.290 nan 0.000 0.509 65 P HA -0.073 nan 4.420 nan 0.000 0.215 65 P C 1.491 178.830 177.300 0.065 0.000 1.157 65 P CA 1.106 64.241 63.100 0.058 0.000 0.874 65 P CB 0.093 31.843 31.700 0.083 0.000 0.790 66 L N -2.549 118.712 121.223 0.064 0.000 2.700 66 L HA 0.325 4.671 4.340 0.010 0.000 0.234 66 L C 1.165 178.063 176.870 0.048 0.000 1.156 66 L CA -0.129 54.751 54.840 0.068 0.000 0.946 66 L CB -0.810 41.297 42.059 0.081 0.000 1.216 66 L HN 0.104 nan 8.230 nan 0.000 0.493 67 G N 1.318 110.142 108.800 0.040 0.000 2.752 67 G HA2 -0.339 3.627 3.960 0.010 0.000 0.234 67 G HA3 -0.339 3.627 3.960 0.010 0.000 0.234 67 G C -0.079 174.830 174.900 0.015 0.000 1.367 67 G CA -0.324 44.790 45.100 0.023 0.000 0.879 67 G HN 0.389 nan 8.290 nan 0.000 0.563 68 E N 0.597 120.789 120.200 -0.014 0.000 1.795 68 E HA 0.424 4.779 4.350 0.010 0.000 0.261 68 E C 0.008 176.601 176.600 -0.012 0.000 1.238 68 E CA 0.326 56.709 56.400 -0.028 0.000 1.001 68 E CB -0.341 29.316 29.700 -0.071 0.000 1.065 68 E HN 0.477 nan 8.360 nan 0.000 0.418 69 T N 3.024 117.580 114.554 0.003 0.000 2.807 69 T HA 0.273 4.629 4.350 0.010 0.000 0.279 69 T C -0.390 174.313 174.700 0.004 0.000 0.993 69 T CA -0.701 61.406 62.100 0.012 0.000 0.970 69 T CB 1.506 70.393 68.868 0.031 0.000 0.950 69 T HN 0.104 nan 8.240 nan 0.000 0.441 70 V N 4.847 124.766 119.914 0.007 0.000 2.455 70 V HA 0.230 4.355 4.120 0.010 0.000 0.273 70 V C 0.444 176.553 176.094 0.025 0.000 1.045 70 V CA -0.700 61.606 62.300 0.010 0.000 0.976 70 V CB 0.298 32.127 31.823 0.011 0.000 0.993 70 V HN 0.737 nan 8.190 nan 0.000 0.475 71 L N 6.749 127.987 121.223 0.025 0.000 2.433 71 L HA 0.394 4.740 4.340 0.010 0.000 0.275 71 L C 0.502 177.407 176.870 0.058 0.000 1.128 71 L CA 0.446 55.314 54.840 0.048 0.000 0.875 71 L CB -0.080 42.010 42.059 0.052 0.000 1.171 71 L HN 0.891 nan 8.230 nan 0.000 0.463 72 E N 2.509 122.752 120.200 0.072 0.000 2.412 72 E HA 0.242 4.598 4.350 0.010 0.000 0.279 72 E C -1.439 175.218 176.600 0.095 0.000 0.984 72 E CA -1.064 55.378 56.400 0.070 0.000 0.788 72 E CB 1.491 31.217 29.700 0.044 0.000 1.277 72 E HN 0.421 nan 8.360 nan 0.000 0.455 73 C N 2.935 122.289 119.300 0.089 0.000 2.629 73 C HA 0.150 4.616 4.460 0.010 0.000 0.410 73 C C 1.384 176.438 174.990 0.107 0.000 1.339 73 C CA -0.294 58.791 59.018 0.111 0.000 1.810 73 C CB -1.412 26.383 27.740 0.092 0.000 2.549 73 C HN 0.860 nan 8.230 nan 0.000 0.589 74 Y N 4.636 124.944 120.300 0.014 0.000 2.193 74 Y HA -0.172 4.384 4.550 0.010 0.000 0.285 74 Y C 2.189 178.081 175.900 -0.012 0.000 1.166 74 Y CA 2.673 60.771 58.100 -0.003 0.000 1.181 74 Y CB -0.176 38.267 38.460 -0.029 0.000 0.976 74 Y HN 0.900 nan 8.280 nan 0.000 0.520 75 N N -0.560 118.212 118.700 0.119 0.000 2.132 75 N HA -0.157 4.589 4.740 0.010 0.000 0.187 75 N C 1.689 177.191 175.510 -0.014 0.000 1.038 75 N CA 2.145 55.224 53.050 0.048 0.000 0.846 75 N CB -0.537 37.981 38.487 0.051 0.000 1.012 75 N HN 0.439 nan 8.380 nan 0.000 0.429 76 C N -2.351 116.949 119.300 -0.000 0.000 3.336 76 C HA 0.695 5.161 4.460 0.010 0.000 0.291 76 C C 1.516 176.500 174.990 -0.010 0.000 1.363 76 C CA 0.122 59.135 59.018 -0.008 0.000 1.737 76 C CB -0.307 27.435 27.740 0.004 0.000 2.274 76 C HN 0.543 nan 8.230 nan 0.000 0.663 77 G N 0.701 109.496 108.800 -0.010 0.000 2.189 77 G HA2 -0.330 3.635 3.960 0.010 0.000 0.267 77 G HA3 -0.330 3.635 3.960 0.010 0.000 0.267 77 G C 0.338 175.247 174.900 0.016 0.000 0.975 77 G CA 0.401 45.497 45.100 -0.006 0.000 0.644 77 G HN 1.274 nan 8.290 nan 0.000 0.537 78 C N 0.736 120.053 119.300 0.027 0.000 2.642 78 C HA 0.561 5.027 4.460 0.010 0.000 0.420 78 C C 1.854 176.875 174.990 0.051 0.000 1.349 78 C CA 0.444 59.485 59.018 0.038 0.000 1.821 78 C CB -0.158 27.608 27.740 0.043 0.000 2.637 78 C HN 0.540 nan 8.230 nan 0.000 0.605 79 R N 2.571 123.101 120.500 0.050 0.000 2.437 79 R HA 0.127 4.473 4.340 0.010 0.000 0.257 79 R C 0.285 176.622 176.300 0.063 0.000 0.927 79 R CA -0.349 55.783 56.100 0.053 0.000 1.078 79 R CB -0.194 30.130 30.300 0.040 0.000 1.161 79 R HN 0.701 nan 8.270 nan 0.000 0.529 80 N N 1.753 120.500 118.700 0.078 0.000 2.423 80 N HA -0.047 4.699 4.740 0.010 0.000 0.275 80 N C 0.967 176.530 175.510 0.087 0.000 1.283 80 N CA 0.250 53.365 53.050 0.109 0.000 0.932 80 N CB 1.106 39.673 38.487 0.133 0.000 1.185 80 N HN -0.120 nan 8.380 nan 0.000 0.483 81 V N 4.365 124.279 119.914 0.000 0.000 2.913 81 V HA -0.156 3.970 4.120 0.010 0.000 0.260 81 V C 1.386 177.343 176.094 -0.230 0.000 1.098 81 V CA 1.173 63.397 62.300 -0.127 0.000 1.121 81 V CB -0.895 30.822 31.823 -0.177 0.000 0.714 81 V HN 0.554 nan 8.190 nan 0.000 0.487 82 F N -0.656 119.305 119.950 0.019 0.000 2.661 82 F HA 0.088 4.620 4.527 0.007 0.000 0.298 82 F C 1.775 177.617 175.800 0.071 0.000 1.137 82 F CA 0.749 58.755 58.000 0.009 0.000 1.454 82 F CB 0.034 39.033 39.000 -0.003 0.000 1.103 82 F HN 0.177 nan 8.300 nan 0.000 0.577 83 L N -0.667 120.695 121.223 0.232 0.000 2.537 83 L HA 0.336 4.682 4.340 0.010 0.000 0.224 83 L C 0.438 177.500 176.870 0.319 0.000 1.065 83 L CA 0.657 55.635 54.840 0.230 0.000 0.860 83 L CB -0.021 42.131 42.059 0.155 0.000 1.086 83 L HN -0.181 nan 8.230 nan 0.000 0.482 84 L N 0.549 121.919 121.223 0.244 0.000 2.439 84 L HA 0.540 4.886 4.340 0.010 0.000 0.269 84 L C 0.551 177.568 176.870 0.244 0.000 1.179 84 L CA 0.174 55.176 54.840 0.270 0.000 0.828 84 L CB 0.378 42.527 42.059 0.151 0.000 1.106 84 L HN 0.254 nan 8.230 nan 0.000 0.467 85 G N 1.523 110.453 108.800 0.217 0.000 2.708 85 G HA2 0.626 4.592 3.960 0.010 0.000 0.289 85 G HA3 0.626 4.592 3.960 0.010 0.000 0.289 85 G C -1.685 173.075 174.900 -0.232 0.000 1.416 85 G CA -0.576 44.236 45.100 -0.481 0.000 0.829 85 G HN 0.492 nan 8.290 nan 0.000 0.480 86 F N -0.839 118.839 119.950 -0.453 0.000 2.538 86 F HA 0.873 5.405 4.527 0.008 0.000 0.325 86 F C -0.824 174.930 175.800 -0.078 0.000 1.066 86 F CA -1.545 56.394 58.000 -0.102 0.000 0.946 86 F CB 1.790 40.876 39.000 0.144 0.000 1.199 86 F HN 0.309 nan 8.300 nan 0.000 0.473 87 I N 3.963 124.543 120.570 0.016 0.000 2.447 87 I HA 0.362 4.538 4.170 0.010 0.000 0.287 87 I C -2.492 173.805 176.117 0.299 0.000 1.023 87 I CA -2.304 59.012 61.300 0.027 0.000 1.083 87 I CB 2.249 40.346 38.000 0.161 0.000 1.245 87 I HN 0.406 nan 8.210 nan 0.000 0.434 88 P HA 0.239 nan 4.420 nan 0.000 0.278 88 P C -0.485 176.955 177.300 0.234 0.000 1.238 88 P CA -0.228 63.028 63.100 0.260 0.000 0.794 88 P CB 1.306 33.104 31.700 0.163 0.000 0.955 89 A N 3.473 126.346 122.820 0.089 0.000 2.296 89 A HA 0.261 4.587 4.320 0.010 0.000 0.264 89 A C 0.228 177.667 177.584 -0.242 0.000 1.097 89 A CA -0.503 51.329 52.037 -0.342 0.000 0.811 89 A CB -0.035 18.632 19.000 -0.555 0.000 1.072 89 A HN 0.460 nan 8.150 nan 0.000 0.495 90 K N 0.826 121.023 120.400 -0.339 0.000 2.349 90 K HA 0.400 4.726 4.320 0.010 0.000 0.288 90 K C 0.498 176.998 176.600 -0.167 0.000 1.058 90 K CA 0.743 56.910 56.287 -0.201 0.000 0.953 90 K CB 0.688 33.073 32.500 -0.191 0.000 0.997 90 K HN 1.355 nan 8.250 nan 0.000 0.477 91 A N 3.580 126.335 122.820 -0.108 0.000 2.415 91 A HA -0.205 4.121 4.320 0.010 0.000 0.292 91 A C -0.352 177.178 177.584 -0.090 0.000 1.452 91 A CA 1.223 53.209 52.037 -0.085 0.000 0.750 91 A CB -1.199 17.758 19.000 -0.073 0.000 1.099 91 A HN 0.818 nan 8.150 nan 0.000 0.391 92 D N -0.579 119.766 120.400 -0.092 0.000 2.726 92 D HA 0.243 4.889 4.640 0.010 0.000 0.203 92 D C 0.145 176.405 176.300 -0.067 0.000 1.297 92 D CA 0.309 54.256 54.000 -0.088 0.000 0.863 92 D CB 1.288 42.010 40.800 -0.130 0.000 1.669 92 D HN 0.488 nan 8.370 nan 0.000 0.561 93 S N 0.989 116.657 115.700 -0.053 0.000 3.544 93 S HA 0.328 4.803 4.470 0.010 0.000 0.227 93 S C 0.254 174.831 174.600 -0.037 0.000 1.387 93 S CA -0.485 57.683 58.200 -0.052 0.000 1.182 93 S CB -0.003 63.163 63.200 -0.056 0.000 1.243 93 S HN 0.219 nan 8.310 nan 0.000 0.467 94 V N 1.388 121.296 119.914 -0.010 0.000 2.577 94 V HA 0.420 4.545 4.120 0.010 0.000 0.303 94 V C -0.213 175.952 176.094 0.120 0.000 1.042 94 V CA -0.716 61.608 62.300 0.039 0.000 0.872 94 V CB 1.926 33.779 31.823 0.050 0.000 0.998 94 V HN 0.385 nan 8.190 nan 0.000 0.423 95 V N 5.220 125.203 119.914 0.115 0.000 2.630 95 V HA 0.623 4.749 4.120 0.010 0.000 0.305 95 V C -0.344 175.862 176.094 0.187 0.000 1.046 95 V CA -0.501 61.917 62.300 0.197 0.000 0.934 95 V CB 2.197 34.087 31.823 0.112 0.000 1.003 95 V HN 0.596 nan 8.190 nan 0.000 0.451 96 V N 6.038 126.055 119.914 0.171 0.000 2.735 96 V HA 0.592 4.718 4.120 0.010 0.000 0.310 96 V C -0.802 175.335 176.094 0.072 0.000 1.061 96 V CA -0.578 61.706 62.300 -0.027 0.000 0.913 96 V CB 2.075 33.631 31.823 -0.445 0.000 1.005 96 V HN 0.713 nan 8.190 nan 0.000 0.428 97 L N 7.011 128.301 121.223 0.111 0.000 2.282 97 L HA 0.668 5.014 4.340 0.010 0.000 0.288 97 L C -0.792 176.175 176.870 0.161 0.000 1.033 97 L CA -0.345 54.599 54.840 0.172 0.000 0.807 97 L CB 1.352 43.521 42.059 0.184 0.000 1.209 97 L HN 0.419 nan 8.230 nan 0.000 0.423 98 L N 1.554 122.909 121.223 0.221 0.000 2.424 98 L HA 0.472 4.817 4.340 0.010 0.000 0.258 98 L C -0.579 176.488 176.870 0.327 0.000 0.995 98 L CA -0.662 54.308 54.840 0.217 0.000 0.821 98 L CB 2.623 44.761 42.059 0.132 0.000 1.383 98 L HN 0.598 nan 8.230 nan 0.000 0.410 99 C N 1.219 120.625 119.300 0.177 0.000 2.611 99 C HA 0.015 4.481 4.460 0.010 0.000 0.416 99 C C 2.104 177.077 174.990 -0.029 0.000 1.366 99 C CA 0.019 59.111 59.018 0.125 0.000 1.761 99 C CB 0.087 27.852 27.740 0.040 0.000 2.619 99 C HN 0.888 nan 8.230 nan 0.000 0.606 100 R N 1.214 121.618 120.500 -0.161 0.000 2.103 100 R HA -0.133 4.213 4.340 0.010 0.000 0.242 100 R C 0.361 176.363 176.300 -0.497 0.000 1.142 100 R CA 1.602 57.214 56.100 -0.814 0.000 0.960 100 R CB 0.102 29.942 30.300 -0.768 0.000 0.858 100 R HN 0.763 nan 8.270 nan 0.000 0.439 101 Q N -1.372 118.280 119.800 -0.247 0.000 2.315 101 Q HA 0.236 4.582 4.340 0.010 0.000 0.273 101 Q C -2.226 173.722 176.000 -0.086 0.000 1.053 101 Q CA -1.671 54.035 55.803 -0.163 0.000 0.817 101 Q CB 2.476 31.130 28.738 -0.141 0.000 1.326 101 Q HN 0.158 nan 8.270 nan 0.000 0.423 102 P HA 0.145 nan 4.420 nan 0.000 0.261 102 P C 0.639 177.892 177.300 -0.078 0.000 1.268 102 P CA 0.145 63.199 63.100 -0.076 0.000 0.833 102 P CB 0.262 31.933 31.700 -0.048 0.000 1.231 103 C N 0.122 119.381 119.300 -0.068 0.000 2.446 103 C HA 0.222 4.688 4.460 0.010 0.000 0.279 103 C C 2.349 177.295 174.990 -0.073 0.000 1.366 103 C CA 0.935 59.924 59.018 -0.048 0.000 1.763 103 C CB -1.630 26.103 27.740 -0.010 0.000 1.929 103 C HN 0.284 nan 8.230 nan 0.000 0.509 104 A N 0.129 122.871 122.820 -0.129 0.000 2.507 104 A HA 0.379 4.705 4.320 0.010 0.000 0.270 104 A C 0.827 178.314 177.584 -0.161 0.000 1.318 104 A CA 0.174 52.121 52.037 -0.150 0.000 0.924 104 A CB -0.238 18.597 19.000 -0.275 0.000 1.061 104 A HN 0.409 nan 8.150 nan 0.000 0.516 105 S N -0.619 115.008 115.700 -0.122 0.000 2.565 105 S HA 0.165 4.641 4.470 0.010 0.000 0.274 105 S C 1.078 175.658 174.600 -0.034 0.000 1.309 105 S CA -0.432 57.715 58.200 -0.088 0.000 1.043 105 S CB 0.621 63.774 63.200 -0.078 0.000 0.939 105 S HN 0.448 nan 8.310 nan 0.000 0.504 106 Q N 2.481 122.272 119.800 -0.015 0.000 2.297 106 Q HA -0.083 4.263 4.340 0.010 0.000 0.208 106 Q C 2.079 178.090 176.000 0.018 0.000 0.981 106 Q CA 1.180 56.994 55.803 0.018 0.000 0.876 106 Q CB -0.628 28.122 28.738 0.019 0.000 0.921 106 Q HN 0.741 nan 8.270 nan 0.000 0.446 107 S N -0.311 115.389 115.700 0.000 0.000 2.402 107 S HA -0.041 4.435 4.470 0.010 0.000 0.229 107 S C 1.773 176.378 174.600 0.007 0.000 1.021 107 S CA 0.912 59.113 58.200 0.002 0.000 0.974 107 S CB 0.126 63.320 63.200 -0.010 0.000 0.800 107 S HN 0.271 nan 8.310 nan 0.000 0.484 108 S N 0.288 115.987 115.700 -0.001 0.000 2.556 108 S HA 0.397 4.873 4.470 0.010 0.000 0.216 108 S C 0.094 174.702 174.600 0.014 0.000 0.970 108 S CA -0.103 58.097 58.200 0.000 0.000 0.912 108 S CB 0.147 63.335 63.200 -0.021 0.000 0.790 108 S HN 0.275 nan 8.310 nan 0.000 0.504 109 L N 1.310 122.556 121.223 0.038 0.000 2.319 109 L HA 0.473 4.819 4.340 0.010 0.000 0.267 109 L C -0.187 176.772 176.870 0.148 0.000 1.011 109 L CA -0.896 53.998 54.840 0.090 0.000 0.818 109 L CB 1.339 43.464 42.059 0.109 0.000 1.316 109 L HN -0.206 nan 8.230 nan 0.000 0.432 110 K N 1.509 122.057 120.400 0.246 0.000 2.316 110 K HA 0.084 4.410 4.320 0.010 0.000 0.289 110 K C 0.026 176.724 176.600 0.165 0.000 1.070 110 K CA -0.388 56.013 56.287 0.190 0.000 0.928 110 K CB 1.128 33.742 32.500 0.190 0.000 1.039 110 K HN 0.558 nan 8.250 nan 0.000 0.480 111 D N 2.586 123.044 120.400 0.096 0.000 2.149 111 D HA -0.226 4.420 4.640 0.010 0.000 0.194 111 D C 1.586 177.902 176.300 0.025 0.000 1.001 111 D CA 1.387 55.427 54.000 0.066 0.000 0.849 111 D CB 0.187 41.011 40.800 0.040 0.000 0.939 111 D HN 0.597 nan 8.370 nan 0.000 0.449 112 I N 0.232 120.803 120.570 0.001 0.000 2.454 112 I HA -0.276 3.900 4.170 0.010 0.000 0.254 112 I C 1.640 177.682 176.117 -0.124 0.000 1.156 112 I CA 1.380 62.653 61.300 -0.045 0.000 1.433 112 I CB 0.183 38.163 38.000 -0.034 0.000 1.082 112 I HN -0.115 nan 8.210 nan 0.000 0.432 113 N N -1.072 117.506 118.700 -0.204 0.000 2.382 113 N HA 0.068 4.813 4.740 0.010 0.000 0.200 113 N C -0.985 174.123 175.510 -0.669 0.000 1.122 113 N CA 0.059 52.803 53.050 -0.510 0.000 0.870 113 N CB 0.349 38.405 38.487 -0.718 0.000 1.176 113 N HN 0.233 nan 8.380 nan 0.000 0.474 114 W N 1.186 122.487 121.300 0.002 0.000 2.411 114 W HA 0.357 5.022 4.660 0.009 0.000 0.317 114 W C -0.793 175.732 176.519 0.010 0.000 1.030 114 W CA -0.955 56.394 57.345 0.007 0.000 1.239 114 W CB 1.073 30.541 29.460 0.013 0.000 1.304 114 W HN -0.107 nan 8.180 nan 0.000 0.437 115 D N 1.573 122.107 120.400 0.222 0.000 2.359 115 D HA 0.082 4.728 4.640 0.010 0.000 0.230 115 D C 1.224 177.616 176.300 0.154 0.000 1.118 115 D CA 0.107 54.191 54.000 0.139 0.000 0.844 115 D CB 1.841 42.687 40.800 0.077 0.000 1.059 115 D HN 0.239 nan 8.370 nan 0.000 0.493 116 S N 2.389 118.165 115.700 0.126 0.000 2.419 116 S HA -0.148 4.328 4.470 0.010 0.000 0.233 116 S C 1.794 176.459 174.600 0.107 0.000 1.016 116 S CA 1.383 59.645 58.200 0.104 0.000 0.974 116 S CB 0.043 63.271 63.200 0.046 0.000 0.786 116 S HN 0.457 nan 8.310 nan 0.000 0.492 117 S N 0.648 116.399 115.700 0.085 0.000 2.419 117 S HA -0.046 4.430 4.470 0.010 0.000 0.233 117 S C 1.753 176.408 174.600 0.092 0.000 1.016 117 S CA 1.012 59.260 58.200 0.079 0.000 0.974 117 S CB -0.317 62.915 63.200 0.053 0.000 0.786 117 S HN 0.538 nan 8.310 nan 0.000 0.492 118 Q N -0.500 119.349 119.800 0.082 0.000 2.482 118 Q HA 0.097 4.443 4.340 0.010 0.000 0.209 118 Q C 0.039 176.006 176.000 -0.054 0.000 0.961 118 Q CA -0.068 55.745 55.803 0.018 0.000 0.945 118 Q CB -0.042 28.708 28.738 0.020 0.000 1.012 118 Q HN 0.608 nan 8.270 nan 0.000 0.515 119 W N 1.213 122.429 121.300 -0.140 0.000 2.193 119 W HA 0.112 4.776 4.660 0.006 0.000 0.338 119 W C -0.422 175.972 176.519 -0.209 0.000 1.310 119 W CA 0.544 57.775 57.345 -0.190 0.000 1.243 119 W CB 0.455 29.859 29.460 -0.094 0.000 1.165 119 W HN 0.010 nan 8.180 nan 0.000 0.566 120 Q N 6.064 125.249 119.800 -1.025 0.000 2.320 120 Q HA 0.241 4.587 4.340 0.010 0.000 0.272 120 Q C -2.353 172.944 176.000 -1.172 0.000 1.023 120 Q CA -2.131 53.184 55.803 -0.813 0.000 0.855 120 Q CB 2.508 30.952 28.738 -0.491 0.000 1.367 120 Q HN 0.154 nan 8.270 nan 0.000 0.406 121 P HA 0.010 nan 4.420 nan 0.000 0.269 121 P C 0.229 177.372 177.300 -0.261 0.000 1.215 121 P CA 0.167 62.930 63.100 -0.562 0.000 0.780 121 P CB 0.695 32.311 31.700 -0.140 0.000 0.898 122 L N 1.131 122.236 121.223 -0.196 0.000 2.217 122 L HA 0.041 4.387 4.340 0.010 0.000 0.211 122 L C 0.997 177.688 176.870 -0.297 0.000 1.107 122 L CA 1.011 55.749 54.840 -0.170 0.000 0.783 122 L CB -0.309 41.683 42.059 -0.112 0.000 0.919 122 L HN 0.338 nan 8.230 nan 0.000 0.442 123 I N 0.069 120.436 120.570 -0.339 0.000 2.330 123 I HA 0.229 4.405 4.170 0.010 0.000 0.289 123 I C -0.449 175.565 176.117 -0.172 0.000 1.001 123 I CA -0.091 60.972 61.300 -0.394 0.000 1.193 123 I CB 1.382 39.070 38.000 -0.520 0.000 1.345 123 I HN 0.104 nan 8.210 nan 0.000 0.461 124 Q N 3.907 123.630 119.800 -0.128 0.000 2.397 124 Q HA 0.264 4.610 4.340 0.010 0.000 0.275 124 Q C -0.608 175.372 176.000 -0.033 0.000 1.090 124 Q CA -0.793 54.981 55.803 -0.048 0.000 0.809 124 Q CB 2.209 30.936 28.738 -0.019 0.000 1.362 124 Q HN 0.569 nan 8.270 nan 0.000 0.431 125 D N 1.527 121.924 120.400 -0.005 0.000 2.837 125 D HA -0.217 4.429 4.640 0.010 0.000 0.230 125 D C -0.862 175.440 176.300 0.004 0.000 1.152 125 D CA 1.199 55.202 54.000 0.005 0.000 0.736 125 D CB -0.515 40.290 40.800 0.008 0.000 1.084 125 D HN 0.786 nan 8.370 nan 0.000 0.429 126 R N -2.665 117.836 120.500 0.000 0.000 3.422 126 R HA -0.202 4.144 4.340 0.010 0.000 0.267 126 R C 0.146 176.444 176.300 -0.003 0.000 1.074 126 R CA 1.148 57.255 56.100 0.011 0.000 0.718 126 R CB -2.872 27.451 30.300 0.039 0.000 1.157 126 R HN 0.652 nan 8.270 nan 0.000 0.440 127 C N -4.254 115.010 119.300 -0.060 0.000 3.259 127 C HA 0.707 5.173 4.460 0.010 0.000 0.344 127 C C -0.329 174.569 174.990 -0.154 0.000 1.401 127 C CA -1.693 57.300 59.018 -0.043 0.000 1.219 127 C CB 1.001 28.766 27.740 0.041 0.000 1.521 127 C HN 0.110 nan 8.230 nan 0.000 0.455 128 F N 1.566 121.458 119.950 -0.098 0.000 2.382 128 F HA 0.596 5.131 4.527 0.013 0.000 0.331 128 F C 0.815 176.489 175.800 -0.210 0.000 1.121 128 F CA -0.389 57.509 58.000 -0.170 0.000 1.183 128 F CB 0.613 39.504 39.000 -0.183 0.000 1.207 128 F HN 0.491 nan 8.300 nan 0.000 0.555 129 L N 2.245 123.376 121.223 -0.154 0.000 2.499 129 L HA -0.008 4.338 4.340 0.010 0.000 0.273 129 L C 1.400 178.059 176.870 -0.351 0.000 1.195 129 L CA -0.019 54.637 54.840 -0.306 0.000 0.882 129 L CB 0.533 42.250 42.059 -0.570 0.000 1.133 129 L HN 0.824 nan 8.230 nan 0.000 0.483 130 S N 2.460 118.065 115.700 -0.159 0.000 2.420 130 S HA -0.185 4.290 4.470 0.010 0.000 0.237 130 S C 1.422 175.995 174.600 -0.044 0.000 1.023 130 S CA 1.278 59.441 58.200 -0.062 0.000 0.991 130 S CB -0.376 62.838 63.200 0.024 0.000 0.792 130 S HN 0.905 nan 8.310 nan 0.000 0.488 131 W N 1.407 122.675 121.300 -0.053 0.000 2.678 131 W HA 0.267 4.932 4.660 0.008 0.000 0.256 131 W C 1.103 177.577 176.519 -0.074 0.000 1.280 131 W CA -0.177 57.124 57.345 -0.073 0.000 1.345 131 W CB -0.776 28.616 29.460 -0.112 0.000 1.118 131 W HN 0.269 nan 8.180 nan 0.000 0.629 132 L N 1.080 121.962 121.223 -0.569 0.000 2.130 132 L HA 0.062 4.408 4.340 0.010 0.000 0.200 132 L C 0.504 177.251 176.870 -0.206 0.000 1.075 132 L CA 0.849 55.426 54.840 -0.439 0.000 0.768 132 L CB -0.648 41.041 42.059 -0.617 0.000 0.933 132 L HN -0.314 nan 8.230 nan 0.000 0.451 133 V N 0.018 119.818 119.914 -0.191 0.000 2.524 133 V HA 0.245 4.371 4.120 0.010 0.000 0.297 133 V C -0.386 175.673 176.094 -0.059 0.000 1.035 133 V CA -1.216 61.015 62.300 -0.114 0.000 0.867 133 V CB 1.377 33.101 31.823 -0.165 0.000 1.004 133 V HN 0.083 nan 8.190 nan 0.000 0.426 134 K N 3.719 124.101 120.400 -0.030 0.000 2.414 134 K HA 0.421 4.747 4.320 0.010 0.000 0.272 134 K C -0.451 176.145 176.600 -0.006 0.000 0.993 134 K CA -0.089 56.192 56.287 -0.009 0.000 0.964 134 K CB 0.911 33.409 32.500 -0.003 0.000 0.925 134 K HN 0.545 nan 8.250 nan 0.000 0.487 135 I N 5.060 125.630 120.570 0.000 0.000 2.352 135 I HA 0.117 4.293 4.170 0.010 0.000 0.290 135 I C -1.930 174.184 176.117 -0.006 0.000 1.036 135 I CA -2.226 59.074 61.300 0.000 0.000 1.336 135 I CB 0.628 38.631 38.000 0.004 0.000 1.407 135 I HN 0.327 nan 8.210 nan 0.000 0.497 136 P HA -0.007 nan 4.420 nan 0.000 0.266 136 P C -0.172 177.119 177.300 -0.015 0.000 1.193 136 P CA -0.140 62.949 63.100 -0.018 0.000 0.770 136 P CB 0.378 32.067 31.700 -0.019 0.000 0.836 137 S N 1.306 116.996 115.700 -0.017 0.000 2.589 137 S HA 0.047 4.523 4.470 0.010 0.000 0.265 137 S C 1.246 175.840 174.600 -0.010 0.000 1.342 137 S CA -0.405 57.788 58.200 -0.012 0.000 1.005 137 S CB 0.486 63.678 63.200 -0.013 0.000 0.909 137 S HN 0.469 nan 8.310 nan 0.000 0.555 138 E N 1.372 121.569 120.200 -0.005 0.000 2.095 138 E HA -0.304 4.052 4.350 0.010 0.000 0.212 138 E C 2.227 178.826 176.600 -0.003 0.000 1.044 138 E CA 2.430 58.828 56.400 -0.002 0.000 0.857 138 E CB -0.307 29.392 29.700 -0.000 0.000 0.764 138 E HN 0.951 nan 8.360 nan 0.000 0.462 139 Q N -0.164 119.633 119.800 -0.005 0.000 2.331 139 Q HA -0.025 4.321 4.340 0.010 0.000 0.203 139 Q C 1.830 177.823 176.000 -0.012 0.000 0.944 139 Q CA 0.772 56.571 55.803 -0.006 0.000 0.892 139 Q CB -0.097 28.638 28.738 -0.006 0.000 0.983 139 Q HN 0.260 nan 8.270 nan 0.000 0.482 140 E N 1.131 121.319 120.200 -0.020 0.000 2.152 140 E HA -0.124 4.232 4.350 0.010 0.000 0.192 140 E C 2.001 178.587 176.600 -0.023 0.000 0.983 140 E CA 0.582 56.961 56.400 -0.035 0.000 0.818 140 E CB 0.225 29.893 29.700 -0.053 0.000 0.758 140 E HN 0.458 nan 8.360 nan 0.000 0.467 141 Q N -0.125 119.670 119.800 -0.007 0.000 2.230 141 Q HA -0.077 4.269 4.340 0.010 0.000 0.202 141 Q C 2.179 178.193 176.000 0.023 0.000 0.963 141 Q CA 0.568 56.378 55.803 0.012 0.000 0.866 141 Q CB 0.205 28.947 28.738 0.007 0.000 0.931 141 Q HN 0.318 nan 8.270 nan 0.000 0.452 142 L N -0.137 121.093 121.223 0.013 0.000 2.179 142 L HA -0.098 4.248 4.340 0.010 0.000 0.208 142 L C 2.178 179.057 176.870 0.015 0.000 1.096 142 L CA 0.883 55.732 54.840 0.016 0.000 0.779 142 L CB -0.005 42.059 42.059 0.010 0.000 0.922 142 L HN 0.049 nan 8.230 nan 0.000 0.443 143 R N -0.112 120.392 120.500 0.007 0.000 2.235 143 R HA 0.092 4.437 4.340 0.010 0.000 0.213 143 R C 0.991 177.299 176.300 0.013 0.000 1.059 143 R CA 0.399 56.502 56.100 0.005 0.000 0.997 143 R CB -0.194 30.101 30.300 -0.009 0.000 0.884 143 R HN 0.254 nan 8.270 nan 0.000 0.462 144 A N 1.268 124.102 122.820 0.023 0.000 2.280 144 A HA 0.231 4.557 4.320 0.010 0.000 0.268 144 A C -0.129 177.487 177.584 0.054 0.000 1.111 144 A CA -0.450 51.613 52.037 0.043 0.000 0.814 144 A CB 0.283 19.324 19.000 0.069 0.000 1.093 144 A HN 0.187 nan 8.150 nan 0.000 0.498 145 R N 0.915 121.453 120.500 0.064 0.000 2.446 145 R HA 0.024 4.370 4.340 0.010 0.000 0.314 145 R C -0.492 175.845 176.300 0.062 0.000 1.003 145 R CA 0.059 56.192 56.100 0.056 0.000 1.018 145 R CB 0.241 30.574 30.300 0.055 0.000 0.945 145 R HN 0.540 nan 8.270 nan 0.000 0.419 146 Q N 3.626 123.452 119.800 0.044 0.000 2.641 146 Q HA 0.086 4.432 4.340 0.010 0.000 0.225 146 Q C 0.088 176.102 176.000 0.024 0.000 1.309 146 Q CA 0.192 56.021 55.803 0.043 0.000 0.935 146 Q CB -0.043 28.713 28.738 0.031 0.000 1.557 146 Q HN 0.533 nan 8.270 nan 0.000 0.563 147 I N 1.363 121.947 120.570 0.023 0.000 2.440 147 I HA 0.156 4.332 4.170 0.010 0.000 0.294 147 I C 0.543 176.641 176.117 -0.031 0.000 0.995 147 I CA -0.131 61.150 61.300 -0.032 0.000 1.306 147 I CB 1.186 39.130 38.000 -0.095 0.000 1.407 147 I HN 0.387 nan 8.210 nan 0.000 0.501 148 T N 3.272 117.792 114.554 -0.058 0.000 2.884 148 T HA 0.494 4.850 4.350 0.010 0.000 0.277 148 T C 1.000 175.647 174.700 -0.088 0.000 0.976 148 T CA -0.183 61.889 62.100 -0.047 0.000 0.956 148 T CB 1.478 70.323 68.868 -0.039 0.000 1.113 148 T HN 0.637 nan 8.240 nan 0.000 0.554 149 A N -0.338 122.446 122.820 -0.060 0.000 2.015 149 A HA -0.046 4.280 4.320 0.010 0.000 0.219 149 A C 2.347 179.876 177.584 -0.092 0.000 1.163 149 A CA 1.287 53.281 52.037 -0.072 0.000 0.646 149 A CB -0.956 18.025 19.000 -0.032 0.000 0.806 149 A HN 0.878 nan 8.150 nan 0.000 0.448 150 Q N -0.885 118.867 119.800 -0.079 0.000 2.137 150 Q HA -0.122 4.224 4.340 0.010 0.000 0.198 150 Q C 2.221 178.156 176.000 -0.107 0.000 0.960 150 Q CA 1.331 57.087 55.803 -0.079 0.000 0.847 150 Q CB -0.083 28.622 28.738 -0.056 0.000 0.915 150 Q HN 0.776 nan 8.270 nan 0.000 0.448 151 Q N -0.015 119.711 119.800 -0.124 0.000 2.119 151 Q HA -0.148 4.198 4.340 0.010 0.000 0.201 151 Q C 1.934 177.795 176.000 -0.231 0.000 0.972 151 Q CA 0.763 56.475 55.803 -0.152 0.000 0.847 151 Q CB 0.055 28.712 28.738 -0.134 0.000 0.903 151 Q HN 0.330 nan 8.270 nan 0.000 0.433 152 I N 1.543 121.935 120.570 -0.298 0.000 2.091 152 I HA -0.325 3.851 4.170 0.010 0.000 0.239 152 I C 1.741 177.706 176.117 -0.254 0.000 1.061 152 I CA 1.690 62.734 61.300 -0.426 0.000 1.317 152 I CB -1.459 36.243 38.000 -0.497 0.000 1.031 152 I HN 0.329 nan 8.210 nan 0.000 0.401 153 N N 0.263 118.863 118.700 -0.167 0.000 2.149 153 N HA -0.232 4.514 4.740 0.010 0.000 0.188 153 N C 1.928 177.372 175.510 -0.109 0.000 1.019 153 N CA 1.025 54.013 53.050 -0.104 0.000 0.857 153 N CB -0.041 38.401 38.487 -0.075 0.000 0.997 153 N HN 0.391 nan 8.380 nan 0.000 0.426 154 K N 0.912 121.231 120.400 -0.135 0.000 2.076 154 K HA -0.058 4.268 4.320 0.010 0.000 0.204 154 K C 2.024 178.502 176.600 -0.203 0.000 1.051 154 K CA 0.518 56.725 56.287 -0.133 0.000 0.949 154 K CB -0.034 32.397 32.500 -0.114 0.000 0.726 154 K HN 0.030 nan 8.250 nan 0.000 0.443 155 L N 1.914 122.953 121.223 -0.307 0.000 2.083 155 L HA -0.159 4.187 4.340 0.010 0.000 0.209 155 L C 2.104 178.527 176.870 -0.745 0.000 1.083 155 L CA 1.773 56.274 54.840 -0.566 0.000 0.752 155 L CB -0.362 41.320 42.059 -0.628 0.000 0.899 155 L HN 0.170 nan 8.230 nan 0.000 0.433 156 E N -0.316 119.661 120.200 -0.372 0.000 2.077 156 E HA -0.263 4.093 4.350 0.010 0.000 0.193 156 E C 2.184 178.814 176.600 0.049 0.000 0.989 156 E CA 1.598 57.978 56.400 -0.032 0.000 0.800 156 E CB -0.076 29.675 29.700 0.085 0.000 0.746 156 E HN 0.564 nan 8.360 nan 0.000 0.452 157 E N -0.360 119.822 120.200 -0.029 0.000 2.072 157 E HA -0.132 4.224 4.350 0.010 0.000 0.190 157 E C 2.116 178.731 176.600 0.025 0.000 0.982 157 E CA 0.671 57.078 56.400 0.011 0.000 0.803 157 E CB -0.135 29.555 29.700 -0.017 0.000 0.755 157 E HN 0.282 nan 8.360 nan 0.000 0.453 158 L N 0.134 121.329 121.223 -0.047 0.000 2.187 158 L HA -0.190 4.156 4.340 0.010 0.000 0.213 158 L C 1.771 178.718 176.870 0.129 0.000 1.100 158 L CA 0.984 55.812 54.840 -0.020 0.000 0.765 158 L CB -0.099 41.886 42.059 -0.123 0.000 0.904 158 L HN 0.332 nan 8.230 nan 0.000 0.437 159 W N 0.141 121.485 121.300 0.073 0.000 2.443 159 W HA -0.048 4.618 4.660 0.009 0.000 0.296 159 W C 2.395 178.952 176.519 0.063 0.000 1.202 159 W CA 0.444 57.837 57.345 0.081 0.000 1.312 159 W CB -0.648 28.886 29.460 0.123 0.000 1.120 159 W HN 0.076 nan 8.180 nan 0.000 0.536 160 K N 0.424 120.992 120.400 0.280 0.000 2.362 160 K HA -0.180 4.146 4.320 0.010 0.000 0.202 160 K C 1.021 177.693 176.600 0.120 0.000 1.045 160 K CA 1.204 57.591 56.287 0.166 0.000 0.936 160 K CB -0.195 32.375 32.500 0.116 0.000 0.747 160 K HN 0.296 nan 8.250 nan 0.000 0.467 161 E N 0.626 120.901 120.200 0.126 0.000 2.476 161 E HA 0.032 4.388 4.350 0.010 0.000 0.196 161 E C 0.023 176.677 176.600 0.090 0.000 1.029 161 E CA -0.158 56.295 56.400 0.089 0.000 0.896 161 E CB 0.167 29.910 29.700 0.071 0.000 1.012 161 E HN 0.396 nan 8.360 nan 0.000 0.475 162 N N 0.000 118.767 118.700 0.112 0.000 1.763 162 N HA 0.000 4.746 4.740 0.010 0.000 0.220 162 N CA 0.000 53.104 53.050 0.090 0.000 0.885 162 N CB 0.000 38.547 38.487 0.100 0.000 1.341 162 N HN 0.000 nan 8.380 nan 0.000 0.667