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 1swx_1_A DATA FIRST_RESID 8 DATA SEQUENCE LLKPLPADKQ IETGPFLEAV SHLPPFFDCL GSPVFTPIKA DISGNITKIK DATA SEQUENCE AVYDTNPAKF RTLQNILEVE KEMYGAEWPK VGATLALMWL KRGLRFIQVF DATA SEQUENCE LQSICDGERD ENHPNLIRVN ATKAYEMALK KYHGWIVQKI FQAALYAAPY DATA SEQUENCE KSDFLKALSK XXXXTEEECL EKIRLFLVNY TATIDVIYEM YTQMNAELNY DATA SEQUENCE KV 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 0.000 176.992 176.870 0.204 0.000 1.165 8 L CA 0.000 54.975 54.840 0.224 0.000 0.813 8 L CB 0.000 42.170 42.059 0.185 0.000 0.961 9 L N 1.517 122.848 121.223 0.181 0.000 2.436 9 L HA 0.409 4.744 4.340 -0.009 0.000 0.265 9 L C 1.105 178.048 176.870 0.122 0.000 1.168 9 L CA 0.525 55.464 54.840 0.165 0.000 0.815 9 L CB 0.387 42.548 42.059 0.170 0.000 1.109 9 L HN 0.126 nan 8.230 nan 0.000 0.462 10 K N 3.450 123.927 120.400 0.129 0.000 2.469 10 K HA 0.070 4.385 4.320 -0.009 0.000 0.274 10 K C -2.121 174.528 176.600 0.081 0.000 0.983 10 K CA -1.214 55.133 56.287 0.101 0.000 0.974 10 K CB 0.020 32.585 32.500 0.107 0.000 0.913 10 K HN 0.389 nan 8.250 nan 0.000 0.493 11 P HA -0.033 nan 4.420 nan 0.000 0.269 11 P C -0.074 177.253 177.300 0.045 0.000 1.209 11 P CA -0.020 63.107 63.100 0.045 0.000 0.776 11 P CB 0.499 32.222 31.700 0.037 0.000 0.876 12 L N 4.439 125.682 121.223 0.034 0.000 2.540 12 L HA 0.032 4.367 4.340 -0.009 0.000 0.276 12 L C -1.623 175.263 176.870 0.026 0.000 1.212 12 L CA -1.022 53.835 54.840 0.028 0.000 0.893 12 L CB -0.143 41.925 42.059 0.015 0.000 1.138 12 L HN 0.311 nan 8.230 nan 0.000 0.491 13 P HA 0.099 nan 4.420 nan 0.000 0.274 13 P C 0.219 177.530 177.300 0.018 0.000 1.246 13 P CA -0.340 62.775 63.100 0.025 0.000 0.795 13 P CB 0.698 32.414 31.700 0.027 0.000 1.006 14 A N 1.665 124.496 122.820 0.017 0.000 1.917 14 A HA -0.217 4.098 4.320 -0.009 0.000 0.219 14 A C 1.435 179.026 177.584 0.010 0.000 1.182 14 A CA 2.333 54.378 52.037 0.013 0.000 0.633 14 A CB -1.330 17.678 19.000 0.013 0.000 0.819 14 A HN 0.707 nan 8.150 nan 0.000 0.448 15 D N -2.056 118.351 120.400 0.011 0.000 2.340 15 D HA 0.101 4.735 4.640 -0.009 0.000 0.217 15 D C 0.442 176.746 176.300 0.006 0.000 1.081 15 D CA 0.265 54.270 54.000 0.008 0.000 0.842 15 D CB -0.385 40.420 40.800 0.008 0.000 0.934 15 D HN 0.479 nan 8.370 nan 0.000 0.511 16 K N -0.870 119.534 120.400 0.007 0.000 3.193 16 K HA -0.178 4.136 4.320 -0.009 0.000 0.294 16 K C -0.479 176.120 176.600 -0.001 0.000 1.185 16 K CA 0.750 57.039 56.287 0.003 0.000 0.866 16 K CB -1.251 31.249 32.500 0.001 0.000 1.227 16 K HN 0.243 nan 8.250 nan 0.000 0.467 17 Q N 0.773 120.575 119.800 0.004 0.000 2.377 17 Q HA 0.291 4.626 4.340 -0.009 0.000 0.249 17 Q C 0.141 176.143 176.000 0.004 0.000 1.005 17 Q CA 0.107 55.912 55.803 0.003 0.000 0.912 17 Q CB 0.481 29.225 28.738 0.011 0.000 1.223 17 Q HN 0.309 nan 8.270 nan 0.000 0.459 18 I N 2.412 122.970 120.570 -0.020 0.000 2.396 18 I HA 0.022 4.187 4.170 -0.009 0.000 0.289 18 I C 0.701 176.815 176.117 -0.004 0.000 1.056 18 I CA -0.056 61.227 61.300 -0.029 0.000 1.365 18 I CB 0.565 38.489 38.000 -0.127 0.000 1.407 18 I HN 0.297 nan 8.210 nan 0.000 0.509 19 E N 4.585 124.813 120.200 0.046 0.000 2.290 19 E HA 0.059 4.404 4.350 -0.009 0.000 0.277 19 E C 0.730 177.374 176.600 0.072 0.000 1.035 19 E CA -0.166 56.278 56.400 0.072 0.000 0.873 19 E CB 0.973 30.728 29.700 0.092 0.000 1.029 19 E HN 0.594 nan 8.360 nan 0.000 0.419 20 T N 2.572 117.147 114.554 0.034 0.000 2.652 20 T HA -0.172 4.173 4.350 -0.009 0.000 0.267 20 T C 1.766 176.329 174.700 -0.229 0.000 1.039 20 T CA 1.395 63.452 62.100 -0.072 0.000 1.153 20 T CB -0.293 68.493 68.868 -0.136 0.000 0.863 20 T HN 0.734 nan 8.240 nan 0.000 0.428 21 G N 2.345 110.919 108.800 -0.377 0.000 2.433 21 G HA2 -0.129 3.826 3.960 -0.009 0.000 0.216 21 G HA3 -0.129 3.826 3.960 -0.009 0.000 0.216 21 G C -0.666 174.205 174.900 -0.049 0.000 1.186 21 G CA 0.601 45.503 45.100 -0.330 0.000 0.779 21 G HN 0.411 nan 8.290 nan 0.000 0.543 22 P HA -0.093 nan 4.420 nan 0.000 0.216 22 P C 1.571 178.944 177.300 0.121 0.000 1.150 22 P CA 0.563 63.720 63.100 0.094 0.000 0.837 22 P CB -0.113 31.658 31.700 0.117 0.000 0.786 23 F N 0.563 120.516 119.950 0.005 0.000 2.046 23 F HA -0.209 4.310 4.527 -0.012 0.000 0.297 23 F C 1.984 177.801 175.800 0.028 0.000 1.123 23 F CA 1.634 59.653 58.000 0.031 0.000 1.199 23 F CB -1.088 37.920 39.000 0.013 0.000 0.972 23 F HN -0.263 nan 8.300 nan 0.000 0.474 24 L N -0.089 121.060 121.223 -0.123 0.000 2.083 24 L HA -0.205 4.129 4.340 -0.009 0.000 0.209 24 L C 2.457 179.214 176.870 -0.188 0.000 1.083 24 L CA 1.696 56.407 54.840 -0.215 0.000 0.752 24 L CB -0.798 41.200 42.059 -0.100 0.000 0.899 24 L HN 0.185 nan 8.230 nan 0.000 0.433 25 E N 0.443 120.579 120.200 -0.107 0.000 2.077 25 E HA -0.209 4.136 4.350 -0.009 0.000 0.193 25 E C 2.122 178.661 176.600 -0.100 0.000 0.989 25 E CA 1.624 57.970 56.400 -0.089 0.000 0.800 25 E CB -0.105 29.600 29.700 0.008 0.000 0.746 25 E HN 0.391 nan 8.360 nan 0.000 0.452 26 A N 0.098 122.914 122.820 -0.008 0.000 1.873 26 A HA -0.110 4.205 4.320 -0.009 0.000 0.215 26 A C 2.420 180.053 177.584 0.081 0.000 1.186 26 A CA 1.886 54.007 52.037 0.139 0.000 0.616 26 A CB -0.929 18.164 19.000 0.155 0.000 0.823 26 A HN 0.339 nan 8.150 nan 0.000 0.442 27 V N -0.938 118.899 119.914 -0.127 0.000 2.970 27 V HA -0.095 4.020 4.120 -0.009 0.000 0.260 27 V C 2.200 178.274 176.094 -0.033 0.000 1.100 27 V CA 2.055 64.310 62.300 -0.074 0.000 1.122 27 V CB -1.127 30.524 31.823 -0.287 0.000 0.721 27 V HN 0.678 nan 8.190 nan 0.000 0.483 28 S N -0.170 115.447 115.700 -0.139 0.000 2.474 28 S HA -0.190 4.275 4.470 -0.009 0.000 0.235 28 S C 1.746 176.258 174.600 -0.147 0.000 0.997 28 S CA 1.150 59.254 58.200 -0.160 0.000 0.949 28 S CB -0.993 62.062 63.200 -0.241 0.000 0.766 28 S HN 0.776 nan 8.310 nan 0.000 0.517 29 H N 0.841 119.951 119.070 0.068 0.000 2.555 29 H HA 0.294 4.844 4.556 -0.010 0.000 0.269 29 H C 1.681 177.130 175.328 0.201 0.000 0.988 29 H CA 0.635 56.735 56.048 0.087 0.000 1.178 29 H CB -0.028 29.800 29.762 0.111 0.000 1.373 29 H HN 0.438 nan 8.280 nan 0.000 0.588 30 L N 0.222 121.649 121.223 0.340 0.000 2.168 30 L HA 0.017 4.352 4.340 -0.009 0.000 0.203 30 L C -0.421 176.777 176.870 0.546 0.000 1.078 30 L CA 0.328 55.456 54.840 0.480 0.000 0.780 30 L CB -1.183 41.111 42.059 0.392 0.000 0.939 30 L HN 0.115 nan 8.230 nan 0.000 0.451 31 P HA -0.139 nan 4.420 nan 0.000 0.216 31 P C -1.418 176.061 177.300 0.299 0.000 1.150 31 P CA 1.562 64.803 63.100 0.235 0.000 0.843 31 P CB -1.035 30.675 31.700 0.017 0.000 0.787 32 P HA -0.144 nan 4.420 nan 0.000 0.219 32 P C 1.059 178.360 177.300 0.001 0.000 1.146 32 P CA 1.159 64.267 63.100 0.013 0.000 0.808 32 P CB -0.602 31.012 31.700 -0.143 0.000 0.779 33 F N -2.383 117.664 119.950 0.162 0.000 2.365 33 F HA -0.038 4.486 4.527 -0.005 0.000 0.300 33 F C 1.784 177.635 175.800 0.085 0.000 1.090 33 F CA 1.030 59.066 58.000 0.060 0.000 1.408 33 F CB -1.172 37.812 39.000 -0.027 0.000 1.060 33 F HN -0.114 nan 8.300 nan 0.000 0.534 34 F N -0.091 119.997 119.950 0.229 0.000 2.699 34 F HA -0.104 4.416 4.527 -0.012 0.000 0.298 34 F C 1.345 177.184 175.800 0.065 0.000 1.154 34 F CA 0.547 58.640 58.000 0.155 0.000 1.457 34 F CB -0.228 38.846 39.000 0.124 0.000 1.106 34 F HN -0.070 nan 8.300 nan 0.000 0.585 35 D N -1.018 119.501 120.400 0.199 0.000 2.363 35 D HA 0.032 4.667 4.640 -0.009 0.000 0.214 35 D C 1.909 178.231 176.300 0.037 0.000 1.093 35 D CA 0.339 54.390 54.000 0.085 0.000 0.837 35 D CB -0.437 40.390 40.800 0.044 0.000 0.948 35 D HN 0.373 nan 8.370 nan 0.000 0.507 36 C N -0.745 118.583 119.300 0.047 0.000 2.472 36 C HA 0.174 4.629 4.460 -0.009 0.000 0.278 36 C C 1.994 176.986 174.990 0.003 0.000 1.447 36 C CA -0.189 58.832 59.018 0.005 0.000 1.773 36 C CB -1.504 26.241 27.740 0.009 0.000 1.793 36 C HN 0.161 nan 8.230 nan 0.000 0.544 37 L N 0.947 122.183 121.223 0.022 0.000 2.607 37 L HA 0.410 4.744 4.340 -0.009 0.000 0.228 37 L C 1.977 178.852 176.870 0.007 0.000 1.123 37 L CA 0.790 55.641 54.840 0.017 0.000 0.890 37 L CB -0.253 41.823 42.059 0.029 0.000 1.103 37 L HN 0.658 nan 8.230 nan 0.000 0.468 38 G N -0.495 108.307 108.800 0.004 0.000 4.257 38 G HA2 -0.314 3.640 3.960 -0.009 0.000 0.270 38 G HA3 -0.314 3.640 3.960 -0.009 0.000 0.270 38 G C 0.308 175.207 174.900 -0.001 0.000 1.717 38 G CA 0.057 45.156 45.100 -0.002 0.000 1.170 38 G HN 0.195 nan 8.290 nan 0.000 0.642 39 S N 3.916 119.612 115.700 -0.005 0.000 2.537 39 S HA 0.514 4.979 4.470 -0.009 0.000 0.286 39 S C -1.915 172.681 174.600 -0.007 0.000 1.299 39 S CA -0.190 58.003 58.200 -0.010 0.000 1.067 39 S CB 0.688 63.878 63.200 -0.017 0.000 0.864 39 S HN 0.431 nan 8.310 nan 0.000 0.494 40 P HA 0.118 nan 4.420 nan 0.000 0.267 40 P C -0.733 176.563 177.300 -0.005 0.000 1.200 40 P CA -0.403 62.712 63.100 0.024 0.000 0.772 40 P CB 0.365 32.077 31.700 0.021 0.000 0.855 41 V N -0.217 119.700 119.914 0.005 0.000 2.732 41 V HA 0.526 4.641 4.120 -0.009 0.000 0.310 41 V C -0.275 175.846 176.094 0.046 0.000 1.053 41 V CA -0.940 61.268 62.300 -0.154 0.000 0.957 41 V CB 0.430 31.998 31.823 -0.425 0.000 1.018 41 V HN 0.403 nan 8.190 nan 0.000 0.452 42 F N 1.118 121.100 119.950 0.053 0.000 2.970 42 F HA -0.213 4.316 4.527 0.004 0.000 0.251 42 F C 1.473 177.243 175.800 -0.050 0.000 0.993 42 F CA 1.062 59.069 58.000 0.013 0.000 0.869 42 F CB -2.842 36.235 39.000 0.128 0.000 0.762 42 F HN 0.810 nan 8.300 nan 0.000 0.817 43 T N -0.472 114.092 114.554 0.016 0.000 2.720 43 T HA -0.143 4.202 4.350 -0.009 0.000 0.268 43 T C -0.071 174.475 174.700 -0.257 0.000 1.037 43 T CA 2.031 64.066 62.100 -0.108 0.000 1.144 43 T CB -0.571 68.232 68.868 -0.110 0.000 0.864 43 T HN 0.280 nan 8.240 nan 0.000 0.444 44 P HA 0.070 nan 4.420 nan 0.000 0.218 44 P C 1.424 178.412 177.300 -0.519 0.000 1.149 44 P CA 0.849 63.554 63.100 -0.657 0.000 0.817 44 P CB -0.208 30.670 31.700 -1.369 0.000 0.785 45 I N -0.124 120.202 120.570 -0.406 0.000 2.233 45 I HA -0.194 3.971 4.170 -0.009 0.000 0.243 45 I C 2.645 178.570 176.117 -0.320 0.000 1.093 45 I CA 1.318 62.526 61.300 -0.153 0.000 1.380 45 I CB -0.487 37.412 38.000 -0.167 0.000 1.067 45 I HN -0.078 nan 8.210 nan 0.000 0.413 46 K N 1.500 121.516 120.400 -0.639 0.000 2.032 46 K HA -0.238 4.077 4.320 -0.009 0.000 0.209 46 K C 2.188 178.549 176.600 -0.398 0.000 1.048 46 K CA 1.812 57.565 56.287 -0.889 0.000 0.927 46 K CB -0.142 31.883 32.500 -0.792 0.000 0.712 46 K HN 0.302 nan 8.250 nan 0.000 0.441 47 A N 1.368 124.023 122.820 -0.276 0.000 1.898 47 A HA -0.212 4.103 4.320 -0.009 0.000 0.216 47 A C 2.008 179.520 177.584 -0.120 0.000 1.181 47 A CA 1.863 53.795 52.037 -0.175 0.000 0.620 47 A CB -0.696 18.205 19.000 -0.165 0.000 0.819 47 A HN 0.538 nan 8.150 nan 0.000 0.442 48 D N -0.092 120.255 120.400 -0.089 0.000 2.104 48 D HA -0.144 4.491 4.640 -0.009 0.000 0.194 48 D C 1.929 178.229 176.300 -0.001 0.000 0.994 48 D CA 1.566 55.558 54.000 -0.013 0.000 0.830 48 D CB -0.071 40.793 40.800 0.108 0.000 0.959 48 D HN 0.483 nan 8.370 nan 0.000 0.452 49 I N 0.323 120.883 120.570 -0.016 0.000 2.179 49 I HA -0.247 3.918 4.170 -0.009 0.000 0.242 49 I C 2.750 178.864 176.117 -0.006 0.000 1.088 49 I CA 0.685 61.998 61.300 0.022 0.000 1.357 49 I CB -0.284 37.729 38.000 0.022 0.000 1.051 49 I HN -0.033 nan 8.210 nan 0.000 0.409 50 S N 0.480 116.145 115.700 -0.059 0.000 2.356 50 S HA -0.144 4.321 4.470 -0.009 0.000 0.223 50 S C 2.113 176.693 174.600 -0.033 0.000 1.032 50 S CA 1.642 59.811 58.200 -0.051 0.000 1.005 50 S CB -0.650 62.502 63.200 -0.080 0.000 0.867 50 S HN 0.589 nan 8.310 nan 0.000 0.449 51 G N 1.703 110.479 108.800 -0.039 0.000 2.422 51 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.218 51 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.218 51 G C 1.489 176.383 174.900 -0.010 0.000 1.146 51 G CA 0.756 45.836 45.100 -0.032 0.000 0.769 51 G HN 0.491 nan 8.290 nan 0.000 0.547 52 N N 0.501 119.207 118.700 0.010 0.000 2.216 52 N HA 0.014 4.749 4.740 -0.009 0.000 0.183 52 N C 2.273 177.813 175.510 0.050 0.000 1.017 52 N CA 0.526 53.602 53.050 0.043 0.000 0.861 52 N CB -0.113 38.423 38.487 0.083 0.000 0.986 52 N HN 0.325 nan 8.380 nan 0.000 0.428 53 I N 0.970 121.563 120.570 0.038 0.000 2.163 53 I HA -0.258 3.907 4.170 -0.009 0.000 0.243 53 I C 2.023 178.154 176.117 0.023 0.000 1.085 53 I CA 1.106 62.423 61.300 0.028 0.000 1.347 53 I CB -0.505 37.491 38.000 -0.007 0.000 1.044 53 I HN 0.090 nan 8.210 nan 0.000 0.408 54 T N 0.613 115.173 114.554 0.011 0.000 2.720 54 T HA -0.205 4.140 4.350 -0.009 0.000 0.268 54 T C 1.899 176.613 174.700 0.023 0.000 1.037 54 T CA 1.434 63.541 62.100 0.011 0.000 1.144 54 T CB -0.143 68.724 68.868 -0.002 0.000 0.864 54 T HN 0.314 nan 8.240 nan 0.000 0.444 55 K N 0.403 120.816 120.400 0.022 0.000 2.057 55 K HA 0.062 4.377 4.320 -0.009 0.000 0.206 55 K C 2.200 178.819 176.600 0.031 0.000 1.050 55 K CA 1.056 57.357 56.287 0.024 0.000 0.935 55 K CB -0.252 32.261 32.500 0.020 0.000 0.715 55 K HN 0.337 nan 8.250 nan 0.000 0.439 56 I N 1.128 121.726 120.570 0.045 0.000 2.202 56 I HA -0.279 3.886 4.170 -0.009 0.000 0.242 56 I C 2.471 178.629 176.117 0.069 0.000 1.091 56 I CA 1.174 62.504 61.300 0.050 0.000 1.368 56 I CB -0.216 37.838 38.000 0.089 0.000 1.058 56 I HN 0.092 nan 8.210 nan 0.000 0.410 57 K N 1.414 121.862 120.400 0.080 0.000 2.103 57 K HA -0.194 4.121 4.320 -0.009 0.000 0.207 57 K C 2.140 178.827 176.600 0.146 0.000 1.048 57 K CA 1.525 57.891 56.287 0.131 0.000 0.930 57 K CB -0.130 32.422 32.500 0.086 0.000 0.716 57 K HN 0.323 nan 8.250 nan 0.000 0.444 58 A N 0.174 123.042 122.820 0.080 0.000 1.930 58 A HA -0.083 4.231 4.320 -0.009 0.000 0.217 58 A C 2.183 179.795 177.584 0.047 0.000 1.175 58 A CA 1.542 53.615 52.037 0.060 0.000 0.627 58 A CB -0.448 18.575 19.000 0.039 0.000 0.815 58 A HN 0.160 nan 8.150 nan 0.000 0.443 59 V N -1.471 118.445 119.914 0.003 0.000 2.323 59 V HA -0.238 3.877 4.120 -0.009 0.000 0.244 59 V C 2.340 178.370 176.094 -0.106 0.000 1.041 59 V CA 1.921 64.153 62.300 -0.113 0.000 1.025 59 V CB -1.081 30.578 31.823 -0.272 0.000 0.656 59 V HN 0.705 nan 8.190 nan 0.000 0.451 60 Y N 1.707 121.921 120.300 -0.143 0.000 2.151 60 Y HA -0.282 4.263 4.550 -0.007 0.000 0.284 60 Y C 2.252 178.244 175.900 0.153 0.000 1.166 60 Y CA 2.102 60.231 58.100 0.048 0.000 1.163 60 Y CB -0.444 38.056 38.460 0.066 0.000 0.974 60 Y HN 0.312 nan 8.280 nan 0.000 0.511 61 D N -0.761 119.671 120.400 0.053 0.000 2.264 61 D HA -0.140 4.495 4.640 -0.009 0.000 0.208 61 D C 2.299 178.576 176.300 -0.039 0.000 0.966 61 D CA 1.744 55.720 54.000 -0.040 0.000 0.864 61 D CB -0.454 40.388 40.800 0.071 0.000 0.933 61 D HN 0.617 nan 8.370 nan 0.000 0.499 62 T N -2.247 112.330 114.554 0.037 0.000 2.915 62 T HA -0.119 4.226 4.350 -0.009 0.000 0.269 62 T C 0.959 175.694 174.700 0.059 0.000 1.071 62 T CA 0.598 62.739 62.100 0.069 0.000 1.132 62 T CB 0.216 69.160 68.868 0.127 0.000 0.878 62 T HN -0.108 nan 8.240 nan 0.000 0.479 63 N N 0.730 119.475 118.700 0.075 0.000 2.946 63 N HA 0.252 4.987 4.740 -0.009 0.000 0.213 63 N C -2.902 172.570 175.510 -0.064 0.000 1.440 63 N CA -1.202 51.845 53.050 -0.005 0.000 0.745 63 N CB 1.499 39.964 38.487 -0.036 0.000 1.471 63 N HN -0.031 nan 8.380 nan 0.000 0.569 64 P HA -0.047 nan 4.420 nan 0.000 0.219 64 P C 1.056 178.319 177.300 -0.061 0.000 1.146 64 P CA 1.094 63.938 63.100 -0.427 0.000 0.808 64 P CB 0.445 31.862 31.700 -0.471 0.000 0.779 65 A N -0.185 122.596 122.820 -0.065 0.000 1.898 65 A HA -0.151 4.163 4.320 -0.009 0.000 0.214 65 A C 2.271 179.814 177.584 -0.068 0.000 1.183 65 A CA 1.581 53.599 52.037 -0.031 0.000 0.622 65 A CB -1.002 17.970 19.000 -0.047 0.000 0.824 65 A HN 0.120 nan 8.150 nan 0.000 0.444 66 K N -1.471 118.816 120.400 -0.188 0.000 2.097 66 K HA -0.074 4.241 4.320 -0.009 0.000 0.205 66 K C -0.056 176.300 176.600 -0.408 0.000 1.050 66 K CA 1.244 57.298 56.287 -0.387 0.000 0.938 66 K CB -0.181 31.923 32.500 -0.660 0.000 0.718 66 K HN 0.359 nan 8.250 nan 0.000 0.442 67 F N 0.790 120.784 119.950 0.073 0.000 2.925 67 F HA 0.342 4.865 4.527 -0.008 0.000 0.302 67 F C 1.441 177.399 175.800 0.262 0.000 1.189 67 F CA -0.572 57.529 58.000 0.167 0.000 1.346 67 F CB 0.180 39.318 39.000 0.230 0.000 0.954 67 F HN -0.030 nan 8.300 nan 0.000 0.506 68 R N 0.392 121.062 120.500 0.283 0.000 2.096 68 R HA -0.099 4.236 4.340 -0.009 0.000 0.235 68 R C 0.792 177.227 176.300 0.224 0.000 1.127 68 R CA 1.699 57.964 56.100 0.275 0.000 0.968 68 R CB -0.056 30.333 30.300 0.147 0.000 0.861 68 R HN 0.393 nan 8.270 nan 0.000 0.440 69 T N -3.699 110.955 114.554 0.168 0.000 2.940 69 T HA 0.299 4.644 4.350 -0.009 0.000 0.288 69 T C 1.319 176.080 174.700 0.102 0.000 1.045 69 T CA -0.915 61.246 62.100 0.102 0.000 1.018 69 T CB 1.502 70.406 68.868 0.059 0.000 1.151 69 T HN 0.030 nan 8.240 nan 0.000 0.529 70 L N 0.220 121.456 121.223 0.022 0.000 2.093 70 L HA -0.067 4.268 4.340 -0.009 0.000 0.208 70 L C 3.025 179.917 176.870 0.037 0.000 1.085 70 L CA 1.453 56.296 54.840 0.004 0.000 0.755 70 L CB -0.635 41.350 42.059 -0.123 0.000 0.904 70 L HN 0.775 nan 8.230 nan 0.000 0.435 71 Q N 0.756 120.565 119.800 0.017 0.000 2.135 71 Q HA -0.213 4.122 4.340 -0.009 0.000 0.204 71 Q C 1.926 177.952 176.000 0.044 0.000 0.981 71 Q CA 1.786 57.596 55.803 0.013 0.000 0.856 71 Q CB -0.125 28.612 28.738 -0.002 0.000 0.902 71 Q HN 0.377 nan 8.270 nan 0.000 0.425 72 N N 0.114 118.860 118.700 0.076 0.000 2.104 72 N HA -0.149 4.585 4.740 -0.009 0.000 0.190 72 N C 1.737 177.376 175.510 0.215 0.000 1.024 72 N CA 1.621 54.734 53.050 0.105 0.000 0.853 72 N CB -0.320 38.237 38.487 0.117 0.000 1.008 72 N HN 0.377 nan 8.380 nan 0.000 0.424 73 I N 0.418 121.170 120.570 0.303 0.000 2.151 73 I HA -0.280 3.885 4.170 -0.009 0.000 0.243 73 I C 1.848 178.139 176.117 0.290 0.000 1.080 73 I CA 0.951 62.477 61.300 0.377 0.000 1.339 73 I CB -0.195 37.937 38.000 0.220 0.000 1.039 73 I HN 0.046 nan 8.210 nan 0.000 0.409 74 L N 0.607 121.949 121.223 0.198 0.000 2.027 74 L HA -0.209 4.125 4.340 -0.009 0.000 0.206 74 L C 2.684 179.563 176.870 0.015 0.000 1.074 74 L CA 1.903 56.889 54.840 0.244 0.000 0.745 74 L CB -0.891 41.258 42.059 0.150 0.000 0.898 74 L HN 0.380 nan 8.230 nan 0.000 0.433 75 E N -0.953 119.218 120.200 -0.047 0.000 2.072 75 E HA -0.143 4.202 4.350 -0.009 0.000 0.190 75 E C 2.091 178.589 176.600 -0.169 0.000 0.982 75 E CA 1.515 57.809 56.400 -0.176 0.000 0.803 75 E CB -0.630 28.999 29.700 -0.118 0.000 0.755 75 E HN 0.262 nan 8.360 nan 0.000 0.453 76 V N 2.066 121.958 119.914 -0.038 0.000 2.287 76 V HA -0.254 3.861 4.120 -0.009 0.000 0.248 76 V C 2.301 178.400 176.094 0.008 0.000 1.053 76 V CA 2.359 64.647 62.300 -0.020 0.000 1.027 76 V CB -0.591 31.239 31.823 0.012 0.000 0.646 76 V HN 0.286 nan 8.190 nan 0.000 0.447 77 E N -0.221 120.062 120.200 0.140 0.000 2.150 77 E HA -0.230 4.114 4.350 -0.009 0.000 0.193 77 E C 2.269 178.844 176.600 -0.042 0.000 0.985 77 E CA 0.978 57.533 56.400 0.258 0.000 0.814 77 E CB -0.122 29.929 29.700 0.585 0.000 0.752 77 E HN 0.539 nan 8.360 nan 0.000 0.466 78 K N 1.257 121.225 120.400 -0.720 0.000 2.032 78 K HA -0.223 4.092 4.320 -0.009 0.000 0.209 78 K C 2.238 178.583 176.600 -0.426 0.000 1.048 78 K CA 1.291 56.896 56.287 -1.136 0.000 0.927 78 K CB 0.065 31.600 32.500 -1.608 0.000 0.712 78 K HN -0.054 nan 8.250 nan 0.000 0.441 79 E N 0.827 120.839 120.200 -0.314 0.000 2.051 79 E HA -0.195 4.149 4.350 -0.009 0.000 0.192 79 E C 1.973 178.480 176.600 -0.155 0.000 0.991 79 E CA 1.516 57.800 56.400 -0.194 0.000 0.799 79 E CB -0.091 29.510 29.700 -0.166 0.000 0.748 79 E HN 0.406 nan 8.360 nan 0.000 0.449 80 M N -0.945 118.539 119.600 -0.193 0.000 2.132 80 M HA -0.172 4.302 4.480 -0.009 0.000 0.263 80 M C 1.498 177.618 176.300 -0.300 0.000 1.065 80 M CA 1.437 56.547 55.300 -0.318 0.000 1.122 80 M CB -0.162 32.080 32.600 -0.595 0.000 1.365 80 M HN 0.089 nan 8.290 nan 0.000 0.411 81 Y N -0.463 119.866 120.300 0.048 0.000 2.444 81 Y HA 0.347 4.893 4.550 -0.008 0.000 0.249 81 Y C 1.622 177.582 175.900 0.099 0.000 1.134 81 Y CA 0.216 58.376 58.100 0.100 0.000 1.261 81 Y CB -0.340 38.231 38.460 0.185 0.000 1.143 81 Y HN 0.379 nan 8.280 nan 0.000 0.523 82 G N 1.376 110.276 108.800 0.166 0.000 2.583 82 G HA2 -0.393 3.562 3.960 -0.009 0.000 0.292 82 G HA3 -0.393 3.562 3.960 -0.009 0.000 0.292 82 G C 1.431 176.444 174.900 0.188 0.000 1.203 82 G CA 0.647 45.818 45.100 0.118 0.000 0.987 82 G HN 0.579 nan 8.290 nan 0.000 0.554 83 A N -0.272 122.637 122.820 0.148 0.000 2.119 83 A HA 0.236 4.551 4.320 -0.009 0.000 0.217 83 A C 2.084 179.764 177.584 0.160 0.000 1.153 83 A CA 2.153 54.277 52.037 0.146 0.000 0.692 83 A CB -0.377 18.678 19.000 0.093 0.000 0.799 83 A HN 0.826 nan 8.150 nan 0.000 0.458 84 E N -1.404 118.900 120.200 0.173 0.000 2.150 84 E HA -0.157 4.187 4.350 -0.009 0.000 0.193 84 E C 0.506 177.196 176.600 0.150 0.000 0.985 84 E CA -0.016 56.460 56.400 0.128 0.000 0.814 84 E CB -0.075 29.692 29.700 0.112 0.000 0.752 84 E HN 0.682 nan 8.360 nan 0.000 0.466 85 W N 2.098 123.433 121.300 0.058 0.000 2.193 85 W HA 0.040 4.696 4.660 -0.006 0.000 0.338 85 W C -1.799 174.741 176.519 0.034 0.000 1.310 85 W CA -1.473 55.904 57.345 0.054 0.000 1.243 85 W CB 0.788 30.314 29.460 0.109 0.000 1.165 85 W HN -0.003 nan 8.180 nan 0.000 0.566 86 P HA 0.012 nan 4.420 nan 0.000 0.261 86 P C -0.164 176.810 177.300 -0.543 0.000 1.352 86 P CA 0.370 62.674 63.100 -1.327 0.000 0.891 86 P CB 0.203 30.976 31.700 -1.545 0.000 1.383 87 K N 0.875 121.118 120.400 -0.261 0.000 3.006 87 K HA 0.326 4.641 4.320 -0.009 0.000 0.262 87 K C -0.839 175.679 176.600 -0.137 0.000 1.289 87 K CA -0.176 56.026 56.287 -0.141 0.000 1.245 87 K CB -0.259 32.164 32.500 -0.129 0.000 1.614 87 K HN -0.073 nan 8.250 nan 0.000 0.322 88 V N -0.128 119.689 119.914 -0.163 0.000 3.120 88 V HA 0.582 4.697 4.120 -0.009 0.000 0.303 88 V C 0.093 176.091 176.094 -0.161 0.000 1.238 88 V CA 0.379 62.533 62.300 -0.243 0.000 1.008 88 V CB 1.628 33.164 31.823 -0.480 0.000 1.064 88 V HN 0.793 nan 8.190 nan 0.000 0.434 89 G N 3.885 112.580 108.800 -0.174 0.000 2.574 89 G HA2 -0.029 3.926 3.960 -0.009 0.000 0.282 89 G HA3 -0.029 3.926 3.960 -0.009 0.000 0.282 89 G C 1.141 176.055 174.900 0.022 0.000 1.257 89 G CA 0.650 45.719 45.100 -0.051 0.000 0.956 89 G HN 2.271 nan 8.290 nan 0.000 0.560 90 A N -1.991 120.855 122.820 0.044 0.000 2.015 90 A HA 0.187 4.502 4.320 -0.009 0.000 0.219 90 A C 2.570 180.219 177.584 0.109 0.000 1.163 90 A CA 2.828 54.894 52.037 0.048 0.000 0.646 90 A CB -0.810 18.174 19.000 -0.026 0.000 0.806 90 A HN 1.223 nan 8.150 nan 0.000 0.448 91 T N 0.098 114.740 114.554 0.146 0.000 2.708 91 T HA -0.138 4.207 4.350 -0.009 0.000 0.266 91 T C 1.823 176.604 174.700 0.135 0.000 1.037 91 T CA 1.599 63.805 62.100 0.176 0.000 1.146 91 T CB -0.318 68.644 68.868 0.157 0.000 0.865 91 T HN 0.334 nan 8.240 nan 0.000 0.435 92 L N 1.387 122.647 121.223 0.061 0.000 2.027 92 L HA 0.135 4.470 4.340 -0.009 0.000 0.206 92 L C 2.616 179.594 176.870 0.179 0.000 1.074 92 L CA 1.875 56.773 54.840 0.096 0.000 0.745 92 L CB -1.144 40.972 42.059 0.095 0.000 0.898 92 L HN 0.216 nan 8.230 nan 0.000 0.433 93 A N -0.652 122.253 122.820 0.142 0.000 1.908 93 A HA -0.227 4.088 4.320 -0.009 0.000 0.218 93 A C 2.240 179.902 177.584 0.131 0.000 1.181 93 A CA 2.043 54.167 52.037 0.146 0.000 0.627 93 A CB -1.057 17.997 19.000 0.090 0.000 0.818 93 A HN 0.474 nan 8.150 nan 0.000 0.445 94 L N -0.887 120.398 121.223 0.103 0.000 2.141 94 L HA -0.048 4.287 4.340 -0.009 0.000 0.209 94 L C 2.381 179.118 176.870 -0.221 0.000 1.094 94 L CA 2.099 56.970 54.840 0.052 0.000 0.763 94 L CB -0.470 41.685 42.059 0.159 0.000 0.908 94 L HN 0.531 nan 8.230 nan 0.000 0.437 95 M N -2.113 117.303 119.600 -0.307 0.000 2.108 95 M HA -0.274 4.201 4.480 -0.009 0.000 0.261 95 M C 1.973 177.861 176.300 -0.686 0.000 1.066 95 M CA 2.177 57.021 55.300 -0.761 0.000 1.107 95 M CB -0.233 32.052 32.600 -0.526 0.000 1.356 95 M HN 0.356 nan 8.290 nan 0.000 0.406 96 W N -0.334 120.785 121.300 -0.300 0.000 2.494 96 W HA -0.067 4.587 4.660 -0.010 0.000 0.286 96 W C 2.001 178.433 176.519 -0.145 0.000 1.218 96 W CA 0.014 57.219 57.345 -0.233 0.000 1.313 96 W CB -0.457 28.919 29.460 -0.140 0.000 1.105 96 W HN 0.204 nan 8.180 nan 0.000 0.561 97 L N 2.365 123.659 121.223 0.119 0.000 2.013 97 L HA -0.250 4.085 4.340 -0.009 0.000 0.212 97 L C 2.430 179.359 176.870 0.098 0.000 1.073 97 L CA 2.449 57.365 54.840 0.126 0.000 0.753 97 L CB -1.119 41.029 42.059 0.149 0.000 0.890 97 L HN 0.120 nan 8.230 nan 0.000 0.432 98 K N -0.910 119.459 120.400 -0.051 0.000 2.147 98 K HA -0.199 4.115 4.320 -0.009 0.000 0.205 98 K C 2.086 178.732 176.600 0.076 0.000 1.049 98 K CA 1.592 57.846 56.287 -0.055 0.000 0.936 98 K CB -0.484 31.762 32.500 -0.424 0.000 0.722 98 K HN 0.333 nan 8.250 nan 0.000 0.446 99 R N 0.646 121.123 120.500 -0.037 0.000 2.075 99 R HA -0.045 4.289 4.340 -0.009 0.000 0.232 99 R C 2.723 179.156 176.300 0.221 0.000 1.126 99 R CA 1.489 57.633 56.100 0.074 0.000 0.963 99 R CB -0.643 29.587 30.300 -0.116 0.000 0.858 99 R HN 0.496 nan 8.270 nan 0.000 0.435 100 G N 1.053 109.998 108.800 0.241 0.000 2.408 100 G HA2 -0.179 3.775 3.960 -0.009 0.000 0.217 100 G HA3 -0.179 3.775 3.960 -0.009 0.000 0.217 100 G C 1.451 176.605 174.900 0.423 0.000 1.150 100 G CA 0.330 45.625 45.100 0.324 0.000 0.776 100 G HN 0.096 nan 8.290 nan 0.000 0.542 101 L N -0.199 121.242 121.223 0.363 0.000 2.056 101 L HA 0.004 4.339 4.340 -0.009 0.000 0.207 101 L C 2.876 179.971 176.870 0.375 0.000 1.078 101 L CA 1.192 56.291 54.840 0.432 0.000 0.749 101 L CB -0.330 41.936 42.059 0.344 0.000 0.901 101 L HN 0.170 nan 8.230 nan 0.000 0.433 102 R N 0.467 121.133 120.500 0.277 0.000 2.096 102 R HA -0.227 4.108 4.340 -0.009 0.000 0.235 102 R C 2.216 178.647 176.300 0.218 0.000 1.127 102 R CA 1.509 57.710 56.100 0.169 0.000 0.968 102 R CB -0.807 29.556 30.300 0.105 0.000 0.861 102 R HN 0.245 nan 8.270 nan 0.000 0.440 103 F N 0.588 120.651 119.950 0.188 0.000 2.065 103 F HA -0.205 4.324 4.527 0.003 0.000 0.298 103 F C 1.805 177.760 175.800 0.258 0.000 1.112 103 F CA 2.035 60.151 58.000 0.192 0.000 1.212 103 F CB -0.299 38.821 39.000 0.200 0.000 0.975 103 F HN 0.036 nan 8.300 nan 0.000 0.476 104 I N 0.211 121.046 120.570 0.443 0.000 2.226 104 I HA -0.311 3.854 4.170 -0.009 0.000 0.245 104 I C 2.630 178.957 176.117 0.350 0.000 1.100 104 I CA 1.541 63.081 61.300 0.400 0.000 1.374 104 I CB -0.750 37.585 38.000 0.559 0.000 1.057 104 I HN 0.367 nan 8.210 nan 0.000 0.413 105 Q N 1.197 121.254 119.800 0.429 0.000 2.030 105 Q HA -0.196 4.139 4.340 -0.009 0.000 0.204 105 Q C 2.347 178.432 176.000 0.142 0.000 0.986 105 Q CA 2.230 58.246 55.803 0.354 0.000 0.843 105 Q CB -0.236 28.614 28.738 0.186 0.000 0.904 105 Q HN 0.384 nan 8.270 nan 0.000 0.420 106 V N 1.079 121.021 119.914 0.046 0.000 2.358 106 V HA -0.215 3.899 4.120 -0.009 0.000 0.246 106 V C 2.231 178.303 176.094 -0.038 0.000 1.047 106 V CA 1.807 64.094 62.300 -0.021 0.000 1.035 106 V CB -0.913 30.879 31.823 -0.051 0.000 0.658 106 V HN 0.348 nan 8.190 nan 0.000 0.452 107 F N 0.624 120.405 119.950 -0.281 0.000 2.075 107 F HA -0.165 4.345 4.527 -0.028 0.000 0.297 107 F C 2.050 177.776 175.800 -0.122 0.000 1.113 107 F CA 1.731 59.547 58.000 -0.307 0.000 1.218 107 F CB -0.377 38.292 39.000 -0.551 0.000 0.984 107 F HN 0.015 nan 8.300 nan 0.000 0.472 108 L N -0.172 121.001 121.223 -0.083 0.000 2.046 108 L HA -0.219 4.116 4.340 -0.009 0.000 0.208 108 L C 2.544 179.360 176.870 -0.091 0.000 1.077 108 L CA 1.604 56.378 54.840 -0.111 0.000 0.747 108 L CB -0.875 41.240 42.059 0.093 0.000 0.896 108 L HN 0.225 nan 8.230 nan 0.000 0.432 109 Q N -0.199 119.585 119.800 -0.026 0.000 2.084 109 Q HA -0.212 4.123 4.340 -0.009 0.000 0.202 109 Q C 2.414 178.371 176.000 -0.071 0.000 0.978 109 Q CA 2.189 57.977 55.803 -0.026 0.000 0.844 109 Q CB -0.302 28.434 28.738 -0.003 0.000 0.898 109 Q HN 0.334 nan 8.270 nan 0.000 0.426 110 S N -0.986 114.648 115.700 -0.110 0.000 2.368 110 S HA -0.081 4.384 4.470 -0.009 0.000 0.225 110 S C 1.852 176.366 174.600 -0.143 0.000 1.030 110 S CA 1.161 59.293 58.200 -0.113 0.000 0.999 110 S CB -0.290 62.842 63.200 -0.114 0.000 0.844 110 S HN 0.489 nan 8.310 nan 0.000 0.459 111 I N 0.781 121.207 120.570 -0.241 0.000 2.252 111 I HA -0.189 3.976 4.170 -0.009 0.000 0.245 111 I C 2.468 178.520 176.117 -0.107 0.000 1.102 111 I CA 0.933 62.104 61.300 -0.214 0.000 1.385 111 I CB -0.416 37.380 38.000 -0.339 0.000 1.064 111 I HN 0.409 nan 8.210 nan 0.000 0.414 112 C N 0.541 119.788 119.300 -0.088 0.000 2.435 112 C HA -0.141 4.313 4.460 -0.009 0.000 0.279 112 C C 2.040 177.009 174.990 -0.035 0.000 1.321 112 C CA 0.712 59.703 59.018 -0.045 0.000 1.752 112 C CB -1.016 26.709 27.740 -0.025 0.000 1.959 112 C HN 0.488 nan 8.230 nan 0.000 0.500 113 D N -0.330 120.045 120.400 -0.042 0.000 2.349 113 D HA 0.162 4.797 4.640 -0.009 0.000 0.224 113 D C 1.733 178.016 176.300 -0.029 0.000 1.029 113 D CA 1.104 55.085 54.000 -0.031 0.000 0.879 113 D CB -0.283 40.499 40.800 -0.031 0.000 0.906 113 D HN 0.547 nan 8.370 nan 0.000 0.528 114 G N 1.302 110.081 108.800 -0.035 0.000 2.143 114 G HA2 -0.304 3.651 3.960 -0.009 0.000 0.248 114 G HA3 -0.304 3.651 3.960 -0.009 0.000 0.248 114 G C -0.038 174.849 174.900 -0.023 0.000 0.991 114 G CA -0.191 44.894 45.100 -0.025 0.000 0.689 114 G HN 0.366 nan 8.290 nan 0.000 0.522 115 E N 0.411 120.592 120.200 -0.031 0.000 2.376 115 E HA 0.482 4.827 4.350 -0.009 0.000 0.266 115 E C 0.837 177.428 176.600 -0.014 0.000 1.009 115 E CA 0.327 56.714 56.400 -0.022 0.000 0.902 115 E CB 0.428 30.111 29.700 -0.028 0.000 0.972 115 E HN 0.788 nan 8.360 nan 0.000 0.439 116 R N 1.041 121.543 120.500 0.004 0.000 2.741 116 R HA 0.256 4.591 4.340 -0.009 0.000 0.276 116 R C -1.654 174.666 176.300 0.033 0.000 1.028 116 R CA -1.005 55.108 56.100 0.021 0.000 0.865 116 R CB 0.663 30.975 30.300 0.021 0.000 1.268 116 R HN 0.309 nan 8.270 nan 0.000 0.475 117 D N 0.862 121.296 120.400 0.057 0.000 2.316 117 D HA 0.080 4.715 4.640 -0.009 0.000 0.245 117 D C 0.444 176.762 176.300 0.030 0.000 1.171 117 D CA -0.217 53.822 54.000 0.064 0.000 0.856 117 D CB 1.273 42.152 40.800 0.132 0.000 1.090 117 D HN 0.475 nan 8.370 nan 0.000 0.476 118 E N 2.969 123.169 120.200 -0.000 0.000 2.265 118 E HA -0.142 4.203 4.350 -0.009 0.000 0.196 118 E C 0.841 177.398 176.600 -0.072 0.000 0.996 118 E CA 0.590 56.976 56.400 -0.024 0.000 0.832 118 E CB 0.153 29.840 29.700 -0.022 0.000 0.756 118 E HN 0.526 nan 8.360 nan 0.000 0.491 119 N N 0.279 118.895 118.700 -0.140 0.000 2.416 119 N HA -0.061 4.674 4.740 -0.009 0.000 0.177 119 N C 0.163 175.336 175.510 -0.560 0.000 1.036 119 N CA 0.633 53.478 53.050 -0.342 0.000 0.901 119 N CB 0.237 38.451 38.487 -0.455 0.000 0.976 119 N HN 0.271 nan 8.380 nan 0.000 0.444 120 H N -0.479 118.610 119.070 0.032 0.000 2.511 120 H HA 0.219 4.768 4.556 -0.012 0.000 0.228 120 H C -1.700 173.655 175.328 0.045 0.000 1.424 120 H CA -1.225 54.849 56.048 0.043 0.000 1.321 120 H CB 1.358 31.145 29.762 0.042 0.000 1.720 120 H HN 0.123 nan 8.280 nan 0.000 0.512 121 P HA -0.077 nan 4.420 nan 0.000 0.226 121 P C 1.052 178.405 177.300 0.088 0.000 1.153 121 P CA 0.862 64.004 63.100 0.069 0.000 0.777 121 P CB 0.614 32.333 31.700 0.032 0.000 0.794 122 N N -0.751 118.024 118.700 0.124 0.000 2.268 122 N HA 0.129 4.863 4.740 -0.009 0.000 0.204 122 N C 0.305 175.964 175.510 0.248 0.000 1.124 122 N CA -0.036 53.109 53.050 0.159 0.000 0.838 122 N CB -0.303 38.253 38.487 0.114 0.000 0.994 122 N HN 0.087 nan 8.380 nan 0.000 0.489 123 L N 0.641 121.973 121.223 0.183 0.000 2.387 123 L HA 0.416 4.751 4.340 -0.009 0.000 0.266 123 L C 1.141 178.056 176.870 0.074 0.000 1.059 123 L CA -0.625 54.275 54.840 0.099 0.000 0.801 123 L CB 1.437 43.514 42.059 0.031 0.000 1.223 123 L HN 0.089 nan 8.230 nan 0.000 0.456 124 I N -2.806 117.795 120.570 0.052 0.000 3.817 124 I HA 0.243 4.408 4.170 -0.009 0.000 0.325 124 I C 1.337 177.543 176.117 0.149 0.000 1.550 124 I CA -0.343 61.015 61.300 0.097 0.000 1.100 124 I CB 0.302 38.373 38.000 0.119 0.000 1.216 124 I HN 0.610 nan 8.210 nan 0.000 0.481 125 R N 1.489 122.031 120.500 0.070 0.000 2.066 125 R HA -0.088 4.246 4.340 -0.009 0.000 0.232 125 R C 2.500 178.863 176.300 0.105 0.000 1.131 125 R CA 2.009 58.150 56.100 0.068 0.000 0.955 125 R CB -0.322 29.959 30.300 -0.031 0.000 0.851 125 R HN 0.555 nan 8.270 nan 0.000 0.432 126 V N 0.218 120.186 119.914 0.090 0.000 2.332 126 V HA -0.254 3.861 4.120 -0.009 0.000 0.248 126 V C 1.607 177.757 176.094 0.093 0.000 1.055 126 V CA 1.952 64.304 62.300 0.087 0.000 1.038 126 V CB -0.710 31.154 31.823 0.069 0.000 0.651 126 V HN 0.284 nan 8.190 nan 0.000 0.450 127 N N 1.700 120.459 118.700 0.099 0.000 2.171 127 N HA -0.038 4.697 4.740 -0.009 0.000 0.184 127 N C 2.048 177.703 175.510 0.242 0.000 1.021 127 N CA 1.695 54.804 53.050 0.098 0.000 0.854 127 N CB -0.304 38.157 38.487 -0.042 0.000 0.994 127 N HN 0.617 nan 8.380 nan 0.000 0.426 128 A N 1.139 124.146 122.820 0.312 0.000 1.898 128 A HA -0.086 4.229 4.320 -0.009 0.000 0.216 128 A C 2.428 180.125 177.584 0.188 0.000 1.181 128 A CA 1.655 53.792 52.037 0.168 0.000 0.620 128 A CB -0.970 18.069 19.000 0.064 0.000 0.819 128 A HN 0.219 nan 8.150 nan 0.000 0.442 129 T N -0.304 114.356 114.554 0.177 0.000 2.708 129 T HA -0.155 4.190 4.350 -0.009 0.000 0.266 129 T C 1.999 176.818 174.700 0.198 0.000 1.037 129 T CA 1.724 63.945 62.100 0.202 0.000 1.146 129 T CB -0.196 68.767 68.868 0.159 0.000 0.865 129 T HN 0.630 nan 8.240 nan 0.000 0.435 130 K N 1.054 121.533 120.400 0.131 0.000 2.032 130 K HA -0.087 4.228 4.320 -0.009 0.000 0.209 130 K C 2.460 179.106 176.600 0.076 0.000 1.048 130 K CA 1.403 57.740 56.287 0.083 0.000 0.927 130 K CB -0.339 32.188 32.500 0.045 0.000 0.712 130 K HN 0.276 nan 8.250 nan 0.000 0.441 131 A N 0.217 123.071 122.820 0.056 0.000 1.898 131 A HA -0.181 4.134 4.320 -0.009 0.000 0.216 131 A C 2.070 179.789 177.584 0.225 0.000 1.181 131 A CA 1.365 53.381 52.037 -0.036 0.000 0.620 131 A CB -0.868 17.836 19.000 -0.494 0.000 0.819 131 A HN 0.595 nan 8.150 nan 0.000 0.442 132 Y N 0.885 121.351 120.300 0.277 0.000 2.145 132 Y HA -0.183 4.359 4.550 -0.014 0.000 0.286 132 Y C 2.231 178.206 175.900 0.126 0.000 1.145 132 Y CA 2.114 60.396 58.100 0.303 0.000 1.148 132 Y CB -0.434 38.167 38.460 0.235 0.000 0.981 132 Y HN 0.488 nan 8.280 nan 0.000 0.507 133 E N -0.718 119.518 120.200 0.060 0.000 2.070 133 E HA -0.244 4.101 4.350 -0.009 0.000 0.197 133 E C 2.029 178.568 176.600 -0.101 0.000 1.004 133 E CA 1.729 58.089 56.400 -0.067 0.000 0.805 133 E CB -0.185 29.528 29.700 0.022 0.000 0.744 133 E HN 0.453 nan 8.360 nan 0.000 0.451 134 M N -0.571 119.008 119.600 -0.035 0.000 2.349 134 M HA 0.034 4.509 4.480 -0.009 0.000 0.266 134 M C 2.068 178.351 176.300 -0.027 0.000 1.076 134 M CA 0.838 56.112 55.300 -0.043 0.000 1.126 134 M CB -0.258 32.319 32.600 -0.039 0.000 1.392 134 M HN 0.114 nan 8.290 nan 0.000 0.440 135 A N -0.679 122.146 122.820 0.008 0.000 1.984 135 A HA 0.288 4.603 4.320 -0.009 0.000 0.203 135 A C 1.976 179.587 177.584 0.044 0.000 1.292 135 A CA 0.368 52.453 52.037 0.080 0.000 0.782 135 A CB 0.178 19.306 19.000 0.213 0.000 0.924 135 A HN 0.404 nan 8.150 nan 0.000 0.475 136 L N -1.852 119.266 121.223 -0.175 0.000 2.730 136 L HA 0.222 4.557 4.340 -0.009 0.000 0.236 136 L C 2.132 178.534 176.870 -0.780 0.000 1.061 136 L CA 0.475 55.072 54.840 -0.406 0.000 0.898 136 L CB 0.029 41.809 42.059 -0.465 0.000 1.270 136 L HN 0.297 nan 8.230 nan 0.000 0.500 137 K N 1.294 121.098 120.400 -0.994 0.000 2.063 137 K HA -0.196 4.118 4.320 -0.009 0.000 0.208 137 K C 1.822 178.114 176.600 -0.513 0.000 1.048 137 K CA 1.491 57.247 56.287 -0.885 0.000 0.928 137 K CB 0.126 32.248 32.500 -0.630 0.000 0.713 137 K HN 0.126 nan 8.250 nan 0.000 0.442 138 K N -0.511 119.523 120.400 -0.609 0.000 2.360 138 K HA -0.150 4.165 4.320 -0.009 0.000 0.201 138 K C 0.746 176.869 176.600 -0.796 0.000 1.046 138 K CA 1.108 56.957 56.287 -0.729 0.000 0.945 138 K CB 0.048 31.943 32.500 -1.008 0.000 0.750 138 K HN 0.306 nan 8.250 nan 0.000 0.464 139 Y N -1.083 119.047 120.300 -0.284 0.000 2.584 139 Y HA 0.198 4.739 4.550 -0.014 0.000 0.254 139 Y C -0.019 175.909 175.900 0.048 0.000 1.177 139 Y CA -0.370 57.618 58.100 -0.186 0.000 1.216 139 Y CB 0.204 38.459 38.460 -0.342 0.000 1.172 139 Y HN -0.000 nan 8.280 nan 0.000 0.529 140 H N -0.619 118.461 119.070 0.016 0.000 2.495 140 H HA 0.518 5.072 4.556 -0.003 0.000 0.348 140 H C 0.594 175.942 175.328 0.033 0.000 1.113 140 H CA -0.952 55.102 56.048 0.010 0.000 1.195 140 H CB 1.648 31.385 29.762 -0.041 0.000 1.521 140 H HN 0.332 nan 8.280 nan 0.000 0.509 141 G N 1.467 110.358 108.800 0.153 0.000 2.653 141 G HA2 -0.105 3.849 3.960 -0.009 0.000 0.265 141 G HA3 -0.105 3.849 3.960 -0.009 0.000 0.265 141 G C 0.941 175.907 174.900 0.111 0.000 1.237 141 G CA -0.552 44.620 45.100 0.119 0.000 0.946 141 G HN 0.943 nan 8.290 nan 0.000 0.522 142 W N -0.400 120.933 121.300 0.054 0.000 2.402 142 W HA -0.020 4.633 4.660 -0.013 0.000 0.286 142 W C 1.612 178.156 176.519 0.042 0.000 1.221 142 W CA 0.599 57.973 57.345 0.050 0.000 1.257 142 W CB -0.638 28.842 29.460 0.034 0.000 1.120 142 W HN 0.330 nan 8.180 nan 0.000 0.551 143 I N 1.296 121.318 120.570 -0.913 0.000 2.163 143 I HA -0.277 3.888 4.170 -0.009 0.000 0.240 143 I C 2.645 178.559 176.117 -0.338 0.000 1.081 143 I CA 1.560 62.339 61.300 -0.869 0.000 1.353 143 I CB -0.881 36.586 38.000 -0.889 0.000 1.054 143 I HN -0.236 nan 8.210 nan 0.000 0.407 144 V N 0.273 120.040 119.914 -0.246 0.000 2.407 144 V HA -0.293 3.822 4.120 -0.009 0.000 0.248 144 V C 2.424 178.515 176.094 -0.005 0.000 1.055 144 V CA 1.679 63.889 62.300 -0.151 0.000 1.049 144 V CB -0.734 30.896 31.823 -0.321 0.000 0.662 144 V HN 0.457 nan 8.190 nan 0.000 0.455 145 Q N -0.220 119.621 119.800 0.069 0.000 2.112 145 Q HA -0.270 4.064 4.340 -0.009 0.000 0.206 145 Q C 2.394 178.481 176.000 0.144 0.000 0.987 145 Q CA 1.794 57.727 55.803 0.216 0.000 0.858 145 Q CB -0.149 28.748 28.738 0.265 0.000 0.905 145 Q HN 0.603 nan 8.270 nan 0.000 0.420 146 K N 0.069 120.523 120.400 0.089 0.000 2.097 146 K HA -0.114 4.201 4.320 -0.009 0.000 0.205 146 K C 2.021 178.630 176.600 0.015 0.000 1.050 146 K CA 0.951 57.273 56.287 0.060 0.000 0.938 146 K CB -0.063 32.474 32.500 0.061 0.000 0.718 146 K HN 0.220 nan 8.250 nan 0.000 0.442 147 I N 0.094 120.665 120.570 0.003 0.000 2.142 147 I HA -0.283 3.881 4.170 -0.009 0.000 0.240 147 I C 1.983 178.058 176.117 -0.071 0.000 1.078 147 I CA 1.461 62.733 61.300 -0.047 0.000 1.343 147 I CB -0.257 37.700 38.000 -0.071 0.000 1.046 147 I HN 0.018 nan 8.210 nan 0.000 0.405 148 F N 0.668 120.513 119.950 -0.176 0.000 2.146 148 F HA -0.202 4.319 4.527 -0.010 0.000 0.298 148 F C 2.739 178.343 175.800 -0.327 0.000 1.096 148 F CA 1.530 59.369 58.000 -0.269 0.000 1.275 148 F CB -0.699 38.119 39.000 -0.303 0.000 1.008 148 F HN 0.120 nan 8.300 nan 0.000 0.480 149 Q N 0.706 120.447 119.800 -0.099 0.000 2.030 149 Q HA -0.253 4.082 4.340 -0.009 0.000 0.204 149 Q C 2.370 178.369 176.000 -0.002 0.000 0.986 149 Q CA 1.935 57.689 55.803 -0.082 0.000 0.843 149 Q CB -0.400 28.330 28.738 -0.014 0.000 0.904 149 Q HN 0.361 nan 8.270 nan 0.000 0.420 150 A N 0.953 123.769 122.820 -0.006 0.000 1.917 150 A HA -0.202 4.113 4.320 -0.009 0.000 0.219 150 A C 2.315 179.939 177.584 0.066 0.000 1.182 150 A CA 2.190 54.240 52.037 0.022 0.000 0.633 150 A CB -1.058 17.931 19.000 -0.017 0.000 0.819 150 A HN 0.624 nan 8.150 nan 0.000 0.448 151 A N -0.528 122.300 122.820 0.014 0.000 1.898 151 A HA 0.042 4.356 4.320 -0.009 0.000 0.216 151 A C 2.156 179.882 177.584 0.237 0.000 1.181 151 A CA 1.397 53.479 52.037 0.075 0.000 0.620 151 A CB -0.539 18.457 19.000 -0.008 0.000 0.819 151 A HN 0.478 nan 8.150 nan 0.000 0.442 152 L N -2.388 118.919 121.223 0.139 0.000 2.093 152 L HA -0.158 4.177 4.340 -0.009 0.000 0.208 152 L C 2.553 179.562 176.870 0.231 0.000 1.085 152 L CA 1.463 56.406 54.840 0.171 0.000 0.755 152 L CB -0.606 41.435 42.059 -0.030 0.000 0.904 152 L HN 0.531 nan 8.230 nan 0.000 0.435 153 Y N 0.845 121.178 120.300 0.056 0.000 2.242 153 Y HA -0.153 4.389 4.550 -0.013 0.000 0.291 153 Y C 2.300 178.203 175.900 0.004 0.000 1.137 153 Y CA 1.083 59.198 58.100 0.024 0.000 1.181 153 Y CB -0.035 38.423 38.460 -0.003 0.000 0.989 153 Y HN 0.095 nan 8.280 nan 0.000 0.527 154 A N 0.159 123.029 122.820 0.084 0.000 2.327 154 A HA 0.498 4.813 4.320 -0.009 0.000 0.228 154 A C 1.175 178.688 177.584 -0.118 0.000 1.275 154 A CA 0.326 52.347 52.037 -0.027 0.000 0.875 154 A CB -1.451 17.557 19.000 0.014 0.000 0.925 154 A HN 0.384 nan 8.150 nan 0.000 0.493 155 A N 1.736 124.503 122.820 -0.088 0.000 2.586 155 A HA 0.423 4.738 4.320 -0.009 0.000 0.231 155 A C -1.515 175.920 177.584 -0.248 0.000 1.055 155 A CA -0.501 51.427 52.037 -0.180 0.000 0.756 155 A CB -0.262 18.757 19.000 0.031 0.000 0.988 155 A HN 0.429 nan 8.150 nan 0.000 0.509 156 P HA 0.144 nan 4.420 nan 0.000 0.273 156 P C -0.722 176.485 177.300 -0.154 0.000 1.250 156 P CA -0.106 62.886 63.100 -0.180 0.000 0.793 156 P CB 0.216 31.888 31.700 -0.047 0.000 1.011 157 Y N 0.077 120.381 120.300 0.007 0.000 2.683 157 Y HA -0.053 4.491 4.550 -0.009 0.000 0.340 157 Y C 2.293 178.240 175.900 0.078 0.000 1.245 157 Y CA 0.566 58.683 58.100 0.029 0.000 1.485 157 Y CB 0.020 38.496 38.460 0.027 0.000 1.328 157 Y HN 0.457 nan 8.280 nan 0.000 0.603 158 K N 0.806 121.355 120.400 0.248 0.000 2.032 158 K HA -0.226 4.089 4.320 -0.009 0.000 0.209 158 K C 2.066 178.798 176.600 0.220 0.000 1.048 158 K CA 1.898 58.309 56.287 0.207 0.000 0.927 158 K CB -0.158 32.424 32.500 0.136 0.000 0.712 158 K HN 0.834 nan 8.250 nan 0.000 0.441 159 S N 0.665 116.467 115.700 0.170 0.000 2.382 159 S HA -0.153 4.311 4.470 -0.009 0.000 0.228 159 S C 1.478 176.144 174.600 0.111 0.000 1.027 159 S CA 1.440 59.703 58.200 0.104 0.000 0.991 159 S CB -0.335 62.890 63.200 0.042 0.000 0.823 159 S HN 0.307 nan 8.310 nan 0.000 0.469 160 D N 0.737 121.236 120.400 0.165 0.000 2.144 160 D HA 0.025 4.659 4.640 -0.009 0.000 0.200 160 D C 1.513 177.899 176.300 0.144 0.000 0.978 160 D CA 0.715 54.800 54.000 0.141 0.000 0.833 160 D CB -0.505 40.401 40.800 0.177 0.000 0.961 160 D HN 0.446 nan 8.370 nan 0.000 0.470 161 F N 1.548 121.524 119.950 0.043 0.000 2.095 161 F HA -0.135 4.391 4.527 -0.002 0.000 0.298 161 F C 2.113 177.924 175.800 0.018 0.000 1.104 161 F CA 1.218 59.235 58.000 0.028 0.000 1.232 161 F CB -0.342 38.689 39.000 0.053 0.000 0.987 161 F HN -0.123 nan 8.300 nan 0.000 0.475 162 L N -0.005 121.205 121.223 -0.023 0.000 2.072 162 L HA -0.196 4.139 4.340 -0.009 0.000 0.205 162 L C 2.601 179.392 176.870 -0.131 0.000 1.079 162 L CA 1.493 56.251 54.840 -0.136 0.000 0.752 162 L CB -0.836 41.216 42.059 -0.012 0.000 0.906 162 L HN 0.099 nan 8.230 nan 0.000 0.436 163 K N 0.618 120.984 120.400 -0.058 0.000 2.044 163 K HA -0.253 4.061 4.320 -0.009 0.000 0.210 163 K C 2.088 178.644 176.600 -0.073 0.000 1.049 163 K CA 1.772 58.030 56.287 -0.047 0.000 0.927 163 K CB -0.087 32.406 32.500 -0.013 0.000 0.713 163 K HN 0.293 nan 8.250 nan 0.000 0.443 164 A N 1.158 123.922 122.820 -0.093 0.000 1.898 164 A HA -0.092 4.223 4.320 -0.009 0.000 0.216 164 A C 2.108 179.620 177.584 -0.120 0.000 1.181 164 A CA 1.168 53.151 52.037 -0.091 0.000 0.620 164 A CB -0.505 18.452 19.000 -0.070 0.000 0.819 164 A HN 0.323 nan 8.150 nan 0.000 0.442 165 L N -0.011 121.079 121.223 -0.223 0.000 2.201 165 L HA -0.087 4.248 4.340 -0.009 0.000 0.212 165 L C 1.502 178.317 176.870 -0.092 0.000 1.105 165 L CA 1.143 55.883 54.840 -0.168 0.000 0.775 165 L CB -0.263 41.582 42.059 -0.357 0.000 0.913 165 L HN 0.256 nan 8.230 nan 0.000 0.440 166 S N -0.561 115.080 115.700 -0.098 0.000 2.622 166 S HA 0.078 4.543 4.470 -0.009 0.000 0.236 166 S C 0.426 174.999 174.600 -0.046 0.000 0.956 166 S CA -0.595 57.567 58.200 -0.063 0.000 0.971 166 S CB -0.323 62.840 63.200 -0.061 0.000 0.782 166 S HN 0.298 nan 8.310 nan 0.000 0.468 173 E N 0.071 120.261 120.200 -0.017 0.000 2.110 173 E HA -0.166 4.179 4.350 -0.009 0.000 0.193 173 E C 1.700 178.290 176.600 -0.017 0.000 0.988 173 E CA 1.575 57.965 56.400 -0.017 0.000 0.804 173 E CB -0.033 29.662 29.700 -0.008 0.000 0.745 173 E HN 0.696 nan 8.360 nan 0.000 0.458 174 E N 1.222 121.414 120.200 -0.014 0.000 2.107 174 E HA -0.170 4.175 4.350 -0.009 0.000 0.191 174 E C 1.558 178.150 176.600 -0.014 0.000 0.982 174 E CA 1.220 57.613 56.400 -0.012 0.000 0.809 174 E CB 0.055 29.749 29.700 -0.009 0.000 0.756 174 E HN 0.242 nan 8.360 nan 0.000 0.459 175 E N -0.515 119.675 120.200 -0.015 0.000 2.150 175 E HA -0.171 4.174 4.350 -0.009 0.000 0.193 175 E C 2.205 178.791 176.600 -0.023 0.000 0.985 175 E CA 1.002 57.393 56.400 -0.016 0.000 0.814 175 E CB -0.284 29.407 29.700 -0.015 0.000 0.752 175 E HN 0.381 nan 8.360 nan 0.000 0.466 176 C N 0.662 119.942 119.300 -0.032 0.000 2.446 176 C HA -0.068 4.387 4.460 -0.009 0.000 0.277 176 C C 2.485 177.446 174.990 -0.048 0.000 1.275 176 C CA 0.490 59.478 59.018 -0.051 0.000 1.727 176 C CB -0.940 26.760 27.740 -0.066 0.000 2.010 176 C HN 0.366 nan 8.230 nan 0.000 0.486 177 L N 0.688 121.891 121.223 -0.033 0.000 2.083 177 L HA -0.139 4.196 4.340 -0.009 0.000 0.209 177 L C 2.695 179.557 176.870 -0.013 0.000 1.083 177 L CA 1.945 56.771 54.840 -0.024 0.000 0.752 177 L CB -0.807 41.242 42.059 -0.017 0.000 0.899 177 L HN 0.457 nan 8.230 nan 0.000 0.433 178 E N 0.248 120.443 120.200 -0.009 0.000 2.077 178 E HA -0.230 4.115 4.350 -0.009 0.000 0.193 178 E C 2.174 178.779 176.600 0.009 0.000 0.989 178 E CA 1.109 57.510 56.400 0.001 0.000 0.800 178 E CB -0.041 29.659 29.700 0.000 0.000 0.746 178 E HN 0.434 nan 8.360 nan 0.000 0.452 179 K N 0.517 120.916 120.400 -0.001 0.000 2.097 179 K HA -0.096 4.218 4.320 -0.009 0.000 0.205 179 K C 2.170 178.786 176.600 0.026 0.000 1.050 179 K CA 0.976 57.267 56.287 0.006 0.000 0.938 179 K CB -0.095 32.392 32.500 -0.022 0.000 0.718 179 K HN 0.135 nan 8.250 nan 0.000 0.442 180 I N 0.836 121.404 120.570 -0.003 0.000 2.226 180 I HA -0.266 3.899 4.170 -0.009 0.000 0.245 180 I C 2.307 178.494 176.117 0.117 0.000 1.100 180 I CA 1.205 62.521 61.300 0.027 0.000 1.374 180 I CB -0.229 37.752 38.000 -0.033 0.000 1.057 180 I HN 0.118 nan 8.210 nan 0.000 0.413 181 R N 0.249 120.788 120.500 0.065 0.000 2.096 181 R HA -0.179 4.156 4.340 -0.009 0.000 0.235 181 R C 2.284 178.626 176.300 0.071 0.000 1.127 181 R CA 1.216 57.352 56.100 0.060 0.000 0.968 181 R CB -0.471 29.847 30.300 0.030 0.000 0.861 181 R HN 0.254 nan 8.270 nan 0.000 0.440 182 L N 0.306 121.576 121.223 0.079 0.000 2.005 182 L HA -0.140 4.194 4.340 -0.009 0.000 0.207 182 L C 2.081 179.012 176.870 0.101 0.000 1.072 182 L CA 1.545 56.430 54.840 0.075 0.000 0.744 182 L CB -0.607 41.494 42.059 0.069 0.000 0.895 182 L HN 0.047 nan 8.230 nan 0.000 0.433 183 F N -0.136 119.812 119.950 -0.004 0.000 2.120 183 F HA -0.276 4.243 4.527 -0.014 0.000 0.300 183 F C 2.009 177.843 175.800 0.057 0.000 1.095 183 F CA 1.901 59.899 58.000 -0.003 0.000 1.249 183 F CB -0.398 38.553 39.000 -0.081 0.000 0.995 183 F HN 0.075 nan 8.300 nan 0.000 0.480 184 L N -0.727 120.495 121.223 -0.002 0.000 2.275 184 L HA -0.185 4.149 4.340 -0.009 0.000 0.215 184 L C 2.248 179.085 176.870 -0.055 0.000 1.119 184 L CA 0.474 55.297 54.840 -0.028 0.000 0.790 184 L CB -0.569 41.551 42.059 0.101 0.000 0.919 184 L HN 0.078 nan 8.230 nan 0.000 0.443 185 V N 0.024 119.910 119.914 -0.047 0.000 2.223 185 V HA -0.283 3.832 4.120 -0.009 0.000 0.244 185 V C 2.074 178.139 176.094 -0.048 0.000 1.045 185 V CA 2.055 64.335 62.300 -0.032 0.000 1.000 185 V CB -0.564 31.252 31.823 -0.011 0.000 0.635 185 V HN 0.503 nan 8.190 nan 0.000 0.445 186 N N -1.098 117.565 118.700 -0.062 0.000 2.331 186 N HA -0.121 4.613 4.740 -0.009 0.000 0.180 186 N C 1.647 177.130 175.510 -0.046 0.000 1.019 186 N CA 1.088 54.116 53.050 -0.037 0.000 0.881 186 N CB -0.425 38.057 38.487 -0.008 0.000 0.972 186 N HN 0.634 nan 8.380 nan 0.000 0.435 187 Y N 1.952 122.065 120.300 -0.312 0.000 2.133 187 Y HA -0.150 4.392 4.550 -0.014 0.000 0.287 187 Y C 2.238 178.059 175.900 -0.131 0.000 1.134 187 Y CA 1.580 59.481 58.100 -0.331 0.000 1.133 187 Y CB -0.677 37.285 38.460 -0.830 0.000 0.987 187 Y HN -0.035 nan 8.280 nan 0.000 0.502 188 T N 0.792 115.256 114.554 -0.149 0.000 2.708 188 T HA -0.201 4.144 4.350 -0.009 0.000 0.266 188 T C 2.125 176.744 174.700 -0.136 0.000 1.037 188 T CA 1.569 63.571 62.100 -0.163 0.000 1.146 188 T CB -0.854 67.975 68.868 -0.065 0.000 0.865 188 T HN 0.480 nan 8.240 nan 0.000 0.435 189 A N 1.257 124.026 122.820 -0.084 0.000 1.908 189 A HA -0.151 4.163 4.320 -0.009 0.000 0.218 189 A C 2.554 180.108 177.584 -0.050 0.000 1.181 189 A CA 2.172 54.177 52.037 -0.054 0.000 0.627 189 A CB -1.248 17.735 19.000 -0.030 0.000 0.818 189 A HN 0.484 nan 8.150 nan 0.000 0.445 190 T N 0.279 114.799 114.554 -0.056 0.000 2.737 190 T HA -0.069 4.276 4.350 -0.009 0.000 0.265 190 T C 1.805 176.481 174.700 -0.040 0.000 1.038 190 T CA 1.518 63.605 62.100 -0.022 0.000 1.144 190 T CB -0.403 68.499 68.868 0.057 0.000 0.866 190 T HN 0.442 nan 8.240 nan 0.000 0.434 191 I N 1.327 121.832 120.570 -0.108 0.000 2.226 191 I HA -0.165 4.000 4.170 -0.009 0.000 0.245 191 I C 2.268 178.419 176.117 0.058 0.000 1.100 191 I CA 1.148 62.422 61.300 -0.044 0.000 1.374 191 I CB -0.392 37.498 38.000 -0.184 0.000 1.057 191 I HN 0.114 nan 8.210 nan 0.000 0.413 192 D N 0.541 120.924 120.400 -0.028 0.000 2.144 192 D HA -0.120 4.515 4.640 -0.009 0.000 0.199 192 D C 2.380 178.711 176.300 0.052 0.000 0.984 192 D CA 1.053 55.046 54.000 -0.012 0.000 0.834 192 D CB -0.222 40.543 40.800 -0.058 0.000 0.955 192 D HN 0.133 nan 8.370 nan 0.000 0.465 193 V N 1.085 121.015 119.914 0.025 0.000 2.358 193 V HA -0.200 3.915 4.120 -0.009 0.000 0.246 193 V C 2.473 178.599 176.094 0.052 0.000 1.047 193 V CA 1.013 63.329 62.300 0.027 0.000 1.035 193 V CB -0.300 31.521 31.823 -0.002 0.000 0.658 193 V HN 0.189 nan 8.190 nan 0.000 0.452 194 I N -1.355 119.246 120.570 0.051 0.000 2.179 194 I HA -0.277 3.887 4.170 -0.009 0.000 0.242 194 I C 2.409 178.610 176.117 0.139 0.000 1.088 194 I CA 1.878 63.217 61.300 0.065 0.000 1.357 194 I CB -0.467 37.522 38.000 -0.020 0.000 1.051 194 I HN 0.247 nan 8.210 nan 0.000 0.409 195 Y N 0.950 121.251 120.300 0.001 0.000 2.165 195 Y HA -0.304 4.249 4.550 0.006 0.000 0.286 195 Y C 2.691 178.621 175.900 0.050 0.000 1.155 195 Y CA 2.005 60.105 58.100 0.000 0.000 1.164 195 Y CB -0.415 38.014 38.460 -0.051 0.000 0.978 195 Y HN 0.213 nan 8.280 nan 0.000 0.513 196 E N 0.041 120.350 120.200 0.181 0.000 2.085 196 E HA -0.298 4.046 4.350 -0.009 0.000 0.194 196 E C 2.312 178.962 176.600 0.083 0.000 0.994 196 E CA 1.535 57.998 56.400 0.105 0.000 0.801 196 E CB -0.254 29.485 29.700 0.064 0.000 0.743 196 E HN 0.500 nan 8.360 nan 0.000 0.453 197 M N -0.454 119.194 119.600 0.079 0.000 2.086 197 M HA -0.208 4.266 4.480 -0.009 0.000 0.261 197 M C 1.791 178.085 176.300 -0.010 0.000 1.067 197 M CA 1.552 56.868 55.300 0.028 0.000 1.116 197 M CB -0.190 32.415 32.600 0.008 0.000 1.348 197 M HN 0.173 nan 8.290 nan 0.000 0.407 198 Y N 0.573 120.840 120.300 -0.054 0.000 2.165 198 Y HA -0.233 4.314 4.550 -0.005 0.000 0.286 198 Y C 2.591 178.462 175.900 -0.048 0.000 1.155 198 Y CA 2.309 60.356 58.100 -0.088 0.000 1.164 198 Y CB -0.994 37.334 38.460 -0.220 0.000 0.978 198 Y HN 0.302 nan 8.280 nan 0.000 0.513 199 T N -0.605 114.009 114.554 0.101 0.000 2.737 199 T HA -0.210 4.135 4.350 -0.009 0.000 0.265 199 T C 1.944 176.670 174.700 0.043 0.000 1.038 199 T CA 1.381 63.520 62.100 0.065 0.000 1.144 199 T CB -0.237 68.674 68.868 0.072 0.000 0.866 199 T HN 0.274 nan 8.240 nan 0.000 0.434 200 Q N 0.738 120.560 119.800 0.036 0.000 2.084 200 Q HA -0.016 4.319 4.340 -0.009 0.000 0.202 200 Q C 1.994 178.011 176.000 0.029 0.000 0.978 200 Q CA 1.459 57.277 55.803 0.026 0.000 0.844 200 Q CB -0.267 28.482 28.738 0.018 0.000 0.898 200 Q HN 0.521 nan 8.270 nan 0.000 0.426 201 M N 0.429 120.045 119.600 0.025 0.000 2.618 201 M HA 0.013 4.488 4.480 -0.009 0.000 0.240 201 M C -0.175 176.219 176.300 0.156 0.000 1.123 201 M CA 0.110 55.456 55.300 0.078 0.000 1.060 201 M CB 0.128 32.775 32.600 0.078 0.000 1.535 201 M HN 0.105 nan 8.290 nan 0.000 0.507 202 N N 0.513 119.262 118.700 0.082 0.000 2.727 202 N HA -0.188 4.546 4.740 -0.009 0.000 0.249 202 N C 0.294 175.810 175.510 0.010 0.000 1.048 202 N CA 0.780 53.873 53.050 0.072 0.000 0.714 202 N CB -0.796 37.754 38.487 0.104 0.000 0.959 202 N HN 0.535 nan 8.380 nan 0.000 0.544 203 A N -0.473 122.286 122.820 -0.101 0.000 2.348 203 A HA 0.098 4.413 4.320 -0.009 0.000 0.224 203 A C 0.750 178.246 177.584 -0.147 0.000 1.227 203 A CA 0.099 51.899 52.037 -0.395 0.000 0.885 203 A CB 0.370 19.007 19.000 -0.606 0.000 0.933 203 A HN 0.312 nan 8.150 nan 0.000 0.506 204 E N 0.408 120.592 120.200 -0.026 0.000 2.259 204 E HA 0.542 4.887 4.350 -0.009 0.000 0.281 204 E C -0.790 175.751 176.600 -0.099 0.000 1.027 204 E CA 0.004 56.372 56.400 -0.053 0.000 0.838 204 E CB 0.398 30.069 29.700 -0.048 0.000 1.066 204 E HN 0.375 nan 8.360 nan 0.000 0.401 205 L N 3.976 125.109 121.223 -0.149 0.000 2.319 205 L HA 0.482 4.817 4.340 -0.009 0.000 0.267 205 L C 0.345 177.161 176.870 -0.090 0.000 1.011 205 L CA -0.717 54.091 54.840 -0.053 0.000 0.818 205 L CB 1.728 43.837 42.059 0.084 0.000 1.316 205 L HN 0.604 nan 8.230 nan 0.000 0.432 206 N N -0.766 117.963 118.700 0.048 0.000 2.177 206 N HA 0.068 4.803 4.740 -0.009 0.000 0.218 206 N C -0.715 174.868 175.510 0.121 0.000 1.182 206 N CA -0.399 52.711 53.050 0.101 0.000 0.882 206 N CB 0.387 38.924 38.487 0.084 0.000 1.052 206 N HN 0.497 nan 8.380 nan 0.000 0.519 207 Y N 0.801 121.156 120.300 0.092 0.000 2.550 207 Y HA 0.228 4.776 4.550 -0.003 0.000 0.343 207 Y C -0.025 176.018 175.900 0.238 0.000 1.245 207 Y CA -0.773 57.407 58.100 0.133 0.000 1.462 207 Y CB 0.593 39.123 38.460 0.116 0.000 1.340 207 Y HN -0.228 nan 8.280 nan 0.000 0.604 208 K N 3.227 123.780 120.400 0.256 0.000 2.118 208 K HA 0.645 4.960 4.320 -0.009 0.000 0.254 208 K C -0.641 176.138 176.600 0.299 0.000 0.961 208 K CA -0.941 55.481 56.287 0.226 0.000 0.876 208 K CB 2.099 34.699 32.500 0.166 0.000 1.077 208 K HN 0.703 nan 8.250 nan 0.000 0.440 209 V N 0.000 120.064 119.914 0.250 0.000 2.409 209 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 209 V CA 0.000 62.371 62.300 0.119 0.000 1.235 209 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556