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 3fwe_1_A DATA FIRST_RESID 6 DATA SEQUENCE QTDPTLEWFL SHCHIHKYPS KSTLIHQGEK AETLYYIVKG SVAVLIKDEE DATA SEQUENCE GKEMILSYLN QGDFIGELGL FEEGQERSAW VRAKTACEVA EISYKKFRQL DATA SEQUENCE IQVNPDILMR LSAQMARRLQ VTSEKVGNLA FLLVTGRIAQ TLLNLAKQPD DATA SEQUENCE AMTHPDGMQI KITRQEIGQI VGCSRETVGR ILKMLEDQNL ISAHGKTIVV DATA SEQUENCE YG 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.024 176.000 0.039 0.000 1.003 6 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 6 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 7 T N -1.937 112.641 114.554 0.039 0.000 2.859 7 T HA 0.652 5.002 4.350 0.000 0.000 0.281 7 T C -0.782 173.950 174.700 0.054 0.000 1.005 7 T CA -0.257 61.870 62.100 0.045 0.000 1.025 7 T CB 1.945 70.836 68.868 0.039 0.000 0.977 7 T HN 0.100 nan 8.240 nan 0.000 0.458 8 D N 3.015 123.455 120.400 0.066 0.000 2.441 8 D HA 0.311 4.951 4.640 0.000 0.000 0.287 8 D C -1.470 174.890 176.300 0.099 0.000 1.198 8 D CA -2.381 51.668 54.000 0.081 0.000 0.894 8 D CB 1.363 42.217 40.800 0.090 0.000 1.070 8 D HN 0.242 nan 8.370 nan 0.000 0.499 9 P HA -0.139 nan 4.420 nan 0.000 0.216 9 P C 1.301 178.710 177.300 0.183 0.000 1.150 9 P CA 1.069 64.234 63.100 0.108 0.000 0.837 9 P CB 0.266 32.003 31.700 0.062 0.000 0.786 10 T N 0.655 115.317 114.554 0.180 0.000 2.788 10 T HA -0.107 4.243 4.350 0.000 0.000 0.268 10 T C 1.889 176.835 174.700 0.411 0.000 1.044 10 T CA 0.764 63.050 62.100 0.310 0.000 1.139 10 T CB -0.767 68.229 68.868 0.214 0.000 0.867 10 T HN 0.054 nan 8.240 nan 0.000 0.454 11 L N 0.674 122.045 121.223 0.247 0.000 2.027 11 L HA -0.104 4.236 4.340 0.000 0.000 0.206 11 L C 2.675 179.666 176.870 0.201 0.000 1.074 11 L CA 1.658 56.616 54.840 0.197 0.000 0.745 11 L CB -0.366 41.752 42.059 0.098 0.000 0.898 11 L HN 0.360 nan 8.230 nan 0.000 0.433 12 E N -0.864 119.443 120.200 0.178 0.000 2.085 12 E HA -0.317 4.033 4.350 0.000 0.000 0.194 12 E C 1.732 178.441 176.600 0.183 0.000 0.994 12 E CA 1.923 58.406 56.400 0.138 0.000 0.801 12 E CB -0.344 29.430 29.700 0.123 0.000 0.743 12 E HN 0.623 nan 8.360 nan 0.000 0.453 13 W N 1.191 122.550 121.300 0.099 0.000 2.354 13 W HA -0.249 4.411 4.660 0.000 0.000 0.315 13 W C 1.997 178.674 176.519 0.262 0.000 1.206 13 W CA 1.604 59.038 57.345 0.149 0.000 1.290 13 W CB -0.756 28.796 29.460 0.152 0.000 1.152 13 W HN 0.064 nan 8.180 nan 0.000 0.489 14 F N 0.844 120.712 119.950 -0.137 0.000 2.126 14 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 14 F C 2.075 177.762 175.800 -0.188 0.000 1.096 14 F CA 2.398 60.193 58.000 -0.341 0.000 1.255 14 F CB -0.480 38.431 39.000 -0.148 0.000 0.997 14 F HN -0.135 nan 8.300 nan 0.000 0.479 15 L N 0.162 121.211 121.223 -0.290 0.000 2.141 15 L HA -0.175 4.165 4.340 0.000 0.000 0.209 15 L C 2.709 179.386 176.870 -0.322 0.000 1.094 15 L CA 1.214 55.832 54.840 -0.370 0.000 0.763 15 L CB -0.944 41.022 42.059 -0.155 0.000 0.908 15 L HN 0.336 nan 8.230 nan 0.000 0.437 16 S N -1.379 114.170 115.700 -0.252 0.000 2.442 16 S HA -0.213 4.257 4.470 0.000 0.000 0.236 16 S C 1.473 175.794 174.600 -0.465 0.000 1.007 16 S CA 1.001 59.017 58.200 -0.305 0.000 0.965 16 S CB -0.563 62.488 63.200 -0.248 0.000 0.773 16 S HN 0.531 nan 8.310 nan 0.000 0.504 17 H N -0.524 118.309 119.070 -0.396 0.000 2.539 17 H HA 0.430 4.987 4.556 0.000 0.000 0.269 17 H C 0.088 175.160 175.328 -0.427 0.000 0.980 17 H CA -0.125 55.694 56.048 -0.382 0.000 1.152 17 H CB 0.007 29.535 29.762 -0.389 0.000 1.407 17 H HN 0.371 nan 8.280 nan 0.000 0.564 18 C N 0.823 119.875 119.300 -0.413 0.000 2.397 18 C HA 0.295 4.755 4.460 0.000 0.000 0.343 18 C C 0.107 174.844 174.990 -0.421 0.000 1.188 18 C CA -0.885 57.900 59.018 -0.388 0.000 1.992 18 C CB 1.128 28.602 27.740 -0.443 0.000 2.358 18 C HN 0.540 nan 8.230 nan 0.000 0.518 19 H N 1.827 120.793 119.070 -0.173 0.000 2.552 19 H HA 0.413 4.969 4.556 0.000 0.000 0.311 19 H C -0.539 174.639 175.328 -0.250 0.000 1.071 19 H CA 0.196 56.117 56.048 -0.212 0.000 1.307 19 H CB 0.858 30.526 29.762 -0.157 0.000 1.416 19 H HN 0.484 nan 8.280 nan 0.000 0.464 20 I N 4.146 124.584 120.570 -0.219 0.000 2.336 20 I HA 0.157 4.327 4.170 0.000 0.000 0.292 20 I C 0.026 175.966 176.117 -0.296 0.000 0.991 20 I CA -0.264 60.946 61.300 -0.149 0.000 1.227 20 I CB 0.714 38.665 38.000 -0.083 0.000 1.366 20 I HN 0.509 nan 8.210 nan 0.000 0.466 21 H N 4.483 123.574 119.070 0.035 0.000 2.569 21 H HA 0.483 5.039 4.556 0.000 0.000 0.357 21 H C -0.878 174.346 175.328 -0.173 0.000 1.153 21 H CA -0.909 55.067 56.048 -0.120 0.000 1.193 21 H CB 1.744 31.362 29.762 -0.239 0.000 1.602 21 H HN 0.393 nan 8.280 nan 0.000 0.523 22 K N 2.239 122.556 120.400 -0.139 0.000 2.185 22 K HA 0.335 4.655 4.320 0.000 0.000 0.269 22 K C -1.331 175.093 176.600 -0.293 0.000 0.987 22 K CA -0.558 55.664 56.287 -0.108 0.000 0.865 22 K CB 1.142 33.617 32.500 -0.043 0.000 1.090 22 K HN 0.466 nan 8.250 nan 0.000 0.450 23 Y N 3.053 123.386 120.300 0.054 0.000 2.331 23 Y HA 0.262 4.812 4.550 0.000 0.000 0.334 23 Y C -2.073 173.838 175.900 0.018 0.000 0.960 23 Y CA -2.566 55.553 58.100 0.033 0.000 1.130 23 Y CB 1.255 39.728 38.460 0.021 0.000 1.164 23 Y HN 0.488 nan 8.280 nan 0.000 0.458 24 P HA 0.055 nan 4.420 nan 0.000 0.272 24 P C -0.395 176.956 177.300 0.085 0.000 1.230 24 P CA -0.378 62.773 63.100 0.084 0.000 0.788 24 P CB 0.873 32.606 31.700 0.055 0.000 0.949 25 S N 0.791 116.522 115.700 0.050 0.000 2.558 25 S HA 0.052 4.522 4.470 0.000 0.000 0.288 25 S C 0.534 175.154 174.600 0.033 0.000 1.318 25 S CA -0.129 58.091 58.200 0.033 0.000 1.056 25 S CB -0.115 63.093 63.200 0.013 0.000 0.853 25 S HN 0.467 nan 8.310 nan 0.000 0.505 26 K N -0.917 119.499 120.400 0.026 0.000 3.609 26 K HA -0.168 4.152 4.320 0.000 0.000 0.277 26 K C 0.363 176.984 176.600 0.036 0.000 1.196 26 K CA 1.420 57.725 56.287 0.030 0.000 1.022 26 K CB -2.384 30.133 32.500 0.029 0.000 1.292 26 K HN 1.015 nan 8.250 nan 0.000 0.484 27 S N 0.397 116.125 115.700 0.047 0.000 2.565 27 S HA 0.390 4.860 4.470 0.000 0.000 0.276 27 S C 0.335 174.936 174.600 0.003 0.000 1.326 27 S CA -0.434 57.801 58.200 0.058 0.000 1.045 27 S CB 1.413 64.690 63.200 0.128 0.000 0.918 27 S HN 0.138 nan 8.310 nan 0.000 0.505 28 T N 3.691 118.218 114.554 -0.045 0.000 2.884 28 T HA 0.292 4.643 4.350 0.000 0.000 0.298 28 T C 0.922 175.471 174.700 -0.252 0.000 0.998 28 T CA -0.418 61.568 62.100 -0.189 0.000 1.124 28 T CB 0.715 69.314 68.868 -0.449 0.000 0.931 28 T HN 0.510 nan 8.240 nan 0.000 0.531 29 L N 2.821 123.814 121.223 -0.383 0.000 2.262 29 L HA 0.425 4.765 4.340 0.000 0.000 0.197 29 L C 0.491 177.190 176.870 -0.285 0.000 1.073 29 L CA 1.029 55.548 54.840 -0.535 0.000 0.800 29 L CB 0.069 41.654 42.059 -0.790 0.000 0.987 29 L HN 0.590 nan 8.230 nan 0.000 0.470 30 I N -0.801 119.603 120.570 -0.276 0.000 2.418 30 I HA 0.231 4.401 4.170 0.000 0.000 0.287 30 I C -0.339 175.752 176.117 -0.043 0.000 1.008 30 I CA -0.590 60.642 61.300 -0.112 0.000 1.104 30 I CB 1.234 39.132 38.000 -0.170 0.000 1.264 30 I HN 0.092 nan 8.210 nan 0.000 0.438 31 H N 4.836 123.926 119.070 0.033 0.000 2.546 31 H HA 0.249 4.805 4.556 0.000 0.000 0.365 31 H C -0.309 175.058 175.328 0.066 0.000 1.220 31 H CA -0.539 55.528 56.048 0.031 0.000 1.386 31 H CB 0.917 30.667 29.762 -0.021 0.000 1.510 31 H HN 0.511 nan 8.280 nan 0.000 0.591 32 Q N -0.100 119.794 119.800 0.157 0.000 2.300 32 Q HA 0.125 4.465 4.340 0.000 0.000 0.280 32 Q C 0.900 176.958 176.000 0.096 0.000 1.033 32 Q CA 0.718 56.599 55.803 0.131 0.000 0.903 32 Q CB 0.563 29.331 28.738 0.051 0.000 1.195 32 Q HN 1.017 nan 8.270 nan 0.000 0.386 33 G N 2.234 111.090 108.800 0.094 0.000 2.162 33 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 33 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 33 G C -0.180 174.759 174.900 0.066 0.000 0.976 33 G CA -0.053 45.087 45.100 0.068 0.000 0.655 33 G HN 0.656 nan 8.290 nan 0.000 0.533 34 E N 0.845 121.096 120.200 0.085 0.000 2.406 34 E HA 0.139 4.489 4.350 0.000 0.000 0.258 34 E C 0.829 177.474 176.600 0.076 0.000 1.043 34 E CA -0.062 56.386 56.400 0.080 0.000 0.929 34 E CB 0.471 30.235 29.700 0.107 0.000 0.969 34 E HN 0.408 nan 8.360 nan 0.000 0.462 35 K N 2.580 123.015 120.400 0.058 0.000 2.437 35 K HA -0.021 4.299 4.320 0.000 0.000 0.277 35 K C -0.605 176.034 176.600 0.067 0.000 1.073 35 K CA -0.195 56.128 56.287 0.061 0.000 1.105 35 K CB 0.294 32.819 32.500 0.042 0.000 0.881 35 K HN 0.462 nan 8.250 nan 0.000 0.475 36 A N 5.241 128.125 122.820 0.106 0.000 2.396 36 A HA 0.124 4.444 4.320 0.000 0.000 0.279 36 A C -0.132 177.498 177.584 0.075 0.000 1.165 36 A CA -0.131 51.986 52.037 0.135 0.000 0.824 36 A CB 0.083 19.236 19.000 0.255 0.000 1.100 36 A HN 0.974 nan 8.150 nan 0.000 0.516 37 E N 0.973 120.999 120.200 -0.290 0.000 2.753 37 E HA 0.116 4.466 4.350 0.000 0.000 0.218 37 E C -1.006 174.900 176.600 -1.156 0.000 0.956 37 E CA 0.105 56.148 56.400 -0.595 0.000 1.244 37 E CB 1.143 30.723 29.700 -0.200 0.000 1.114 37 E HN 0.617 nan 8.360 nan 0.000 0.530 38 T N 0.791 114.643 114.554 -1.171 0.000 3.172 38 T HA 0.297 4.648 4.350 0.000 0.000 0.320 38 T C -0.700 173.772 174.700 -0.381 0.000 1.085 38 T CA -0.737 60.893 62.100 -0.783 0.000 1.052 38 T CB 1.755 70.248 68.868 -0.624 0.000 1.107 38 T HN 0.096 nan 8.240 nan 0.000 0.458 39 L N 2.750 124.002 121.223 0.048 0.000 3.389 39 L HA -0.186 4.154 4.340 0.000 0.000 0.644 39 L C -1.336 175.431 176.870 -0.172 0.000 1.039 39 L CA 0.954 55.808 54.840 0.024 0.000 1.211 39 L CB -1.183 40.901 42.059 0.043 0.000 1.459 39 L HN 0.758 nan 8.230 nan 0.000 0.785 40 Y N 2.313 122.725 120.300 0.185 0.000 2.524 40 Y HA 0.651 5.201 4.550 0.000 0.000 0.344 40 Y C -0.254 175.793 175.900 0.245 0.000 1.012 40 Y CA -0.737 57.471 58.100 0.180 0.000 1.068 40 Y CB 1.832 40.352 38.460 0.101 0.000 1.249 40 Y HN 0.280 nan 8.280 nan 0.000 0.468 41 Y N 2.687 123.098 120.300 0.185 0.000 2.331 41 Y HA 0.539 5.089 4.550 0.000 0.000 0.326 41 Y C -1.220 174.678 175.900 -0.002 0.000 1.020 41 Y CA -1.210 56.866 58.100 -0.039 0.000 1.136 41 Y CB 0.859 39.328 38.460 0.014 0.000 1.157 41 Y HN 0.557 nan 8.280 nan 0.000 0.444 42 I N 7.508 127.764 120.570 -0.522 0.000 2.494 42 I HA 0.024 4.194 4.170 0.000 0.000 0.289 42 I C 0.596 176.458 176.117 -0.425 0.000 1.106 42 I CA 0.120 61.214 61.300 -0.342 0.000 1.369 42 I CB 0.766 38.601 38.000 -0.276 0.000 1.410 42 I HN 0.636 nan 8.210 nan 0.000 0.523 43 V N 5.481 125.356 119.914 -0.066 0.000 2.535 43 V HA 0.022 4.142 4.120 0.000 0.000 0.246 43 V C 0.813 176.916 176.094 0.016 0.000 1.045 43 V CA 1.215 63.556 62.300 0.067 0.000 1.058 43 V CB -0.393 31.521 31.823 0.151 0.000 0.689 43 V HN 0.710 nan 8.190 nan 0.000 0.461 44 K N -1.645 118.756 120.400 0.001 0.000 2.551 44 K HA 0.525 4.845 4.320 0.000 0.000 0.269 44 K C -0.129 176.468 176.600 -0.005 0.000 0.949 44 K CA 0.215 56.503 56.287 0.001 0.000 0.849 44 K CB 2.004 34.517 32.500 0.022 0.000 1.411 44 K HN 0.302 nan 8.250 nan 0.000 0.432 45 G N 0.877 109.669 108.800 -0.014 0.000 2.681 45 G HA2 -0.164 3.796 3.960 0.000 0.000 0.220 45 G HA3 -0.164 3.796 3.960 0.000 0.000 0.220 45 G C -1.027 173.853 174.900 -0.034 0.000 1.353 45 G CA -0.243 44.848 45.100 -0.015 0.000 0.872 45 G HN 1.092 nan 8.290 nan 0.000 0.557 46 S N -1.664 114.017 115.700 -0.031 0.000 2.595 46 S HA 0.930 5.400 4.470 0.000 0.000 0.281 46 S C -0.249 174.335 174.600 -0.027 0.000 1.117 46 S CA 0.267 58.446 58.200 -0.035 0.000 0.873 46 S CB 1.991 65.163 63.200 -0.047 0.000 1.108 46 S HN 2.403 nan 8.310 nan 0.000 0.477 47 V N -1.830 118.073 119.914 -0.019 0.000 3.102 47 V HA 1.031 5.151 4.120 0.000 0.000 0.312 47 V C -0.325 175.776 176.094 0.011 0.000 1.135 47 V CA -0.951 61.322 62.300 -0.045 0.000 1.022 47 V CB 1.161 32.906 31.823 -0.129 0.000 1.056 47 V HN 1.579 nan 8.190 nan 0.000 0.436 48 A N 1.995 124.769 122.820 -0.076 0.000 2.342 48 A HA 0.845 5.165 4.320 0.000 0.000 0.323 48 A C -0.629 176.756 177.584 -0.332 0.000 1.125 48 A CA -0.700 51.209 52.037 -0.214 0.000 0.785 48 A CB 1.605 20.468 19.000 -0.228 0.000 1.221 48 A HN 1.382 nan 8.150 nan 0.000 0.463 49 V N 4.032 123.718 119.914 -0.380 0.000 2.383 49 V HA 0.411 4.531 4.120 0.000 0.000 0.275 49 V C -0.459 175.312 176.094 -0.539 0.000 1.036 49 V CA -0.452 61.605 62.300 -0.406 0.000 0.889 49 V CB 0.712 32.371 31.823 -0.273 0.000 0.985 49 V HN 0.673 nan 8.190 nan 0.000 0.459 50 L N 6.290 127.031 121.223 -0.803 0.000 2.341 50 L HA 0.747 5.087 4.340 0.000 0.000 0.267 50 L C -0.386 175.917 176.870 -0.945 0.000 1.009 50 L CA -0.643 53.584 54.840 -1.023 0.000 0.819 50 L CB 1.651 42.742 42.059 -1.614 0.000 1.323 50 L HN 0.695 nan 8.230 nan 0.000 0.425 51 I N -1.457 118.775 120.570 -0.563 0.000 2.865 51 I HA 0.574 4.744 4.170 0.000 0.000 0.302 51 I C -0.359 175.767 176.117 0.014 0.000 1.140 51 I CA -0.875 60.318 61.300 -0.179 0.000 1.021 51 I CB 1.825 39.785 38.000 -0.066 0.000 1.233 51 I HN 0.358 nan 8.210 nan 0.000 0.427 52 K N 2.495 123.043 120.400 0.246 0.000 2.249 52 K HA 0.290 4.610 4.320 0.000 0.000 0.280 52 K C -0.606 176.046 176.600 0.087 0.000 1.033 52 K CA -0.531 55.867 56.287 0.186 0.000 0.946 52 K CB 0.646 33.264 32.500 0.195 0.000 1.005 52 K HN 0.813 nan 8.250 nan 0.000 0.469 53 D N 1.343 121.777 120.400 0.057 0.000 2.453 53 D HA 0.018 4.658 4.640 0.000 0.000 0.282 53 D C -0.414 175.907 176.300 0.034 0.000 1.222 53 D CA -0.427 53.593 54.000 0.034 0.000 1.079 53 D CB 0.159 40.970 40.800 0.020 0.000 1.128 53 D HN 0.330 nan 8.370 nan 0.000 0.568 54 E N -0.201 120.014 120.200 0.024 0.000 2.384 54 E HA 0.068 4.418 4.350 0.000 0.000 0.266 54 E C 0.147 176.760 176.600 0.022 0.000 1.012 54 E CA 0.100 56.513 56.400 0.021 0.000 0.901 54 E CB 0.593 30.302 29.700 0.016 0.000 0.967 54 E HN 0.372 nan 8.360 nan 0.000 0.435 55 E N 1.098 121.310 120.200 0.020 0.000 4.512 55 E HA -0.232 4.118 4.350 0.000 0.000 0.162 55 E C 0.566 177.180 176.600 0.023 0.000 1.118 55 E CA 1.615 58.026 56.400 0.019 0.000 2.523 55 E CB -1.278 28.432 29.700 0.017 0.000 1.694 55 E HN 0.921 nan 8.360 nan 0.000 0.524 56 G N 1.544 110.364 108.800 0.033 0.000 2.414 56 G HA2 -0.066 3.894 3.960 0.000 0.000 0.191 56 G HA3 -0.066 3.894 3.960 0.000 0.000 0.191 56 G C -0.404 174.530 174.900 0.057 0.000 1.082 56 G CA 0.136 45.263 45.100 0.045 0.000 0.785 56 G HN 0.028 nan 8.290 nan 0.000 0.484 57 K N 0.528 120.962 120.400 0.057 0.000 2.123 57 K HA 0.428 4.749 4.320 0.000 0.000 0.259 57 K C 0.233 176.878 176.600 0.075 0.000 0.960 57 K CA -0.688 55.635 56.287 0.059 0.000 0.872 57 K CB 1.773 34.296 32.500 0.038 0.000 1.079 57 K HN 0.341 nan 8.250 nan 0.000 0.440 58 E N 2.254 122.505 120.200 0.085 0.000 2.360 58 E HA 0.103 4.453 4.350 0.000 0.000 0.269 58 E C -0.485 176.102 176.600 -0.023 0.000 1.022 58 E CA 0.304 56.745 56.400 0.068 0.000 0.887 58 E CB 0.918 30.672 29.700 0.091 0.000 0.990 58 E HN 0.303 nan 8.360 nan 0.000 0.426 59 M N 2.862 122.399 119.600 -0.105 0.000 2.433 59 M HA 0.336 4.816 4.480 0.000 0.000 0.290 59 M C -1.769 174.388 176.300 -0.239 0.000 1.173 59 M CA -0.839 54.384 55.300 -0.128 0.000 0.905 59 M CB 1.489 34.039 32.600 -0.083 0.000 1.692 59 M HN 0.370 nan 8.290 nan 0.000 0.462 60 I N 4.319 124.745 120.570 -0.240 0.000 2.331 60 I HA 0.194 4.364 4.170 0.000 0.000 0.292 60 I C 0.402 176.354 176.117 -0.276 0.000 0.998 60 I CA 0.196 61.280 61.300 -0.359 0.000 1.267 60 I CB 1.397 39.087 38.000 -0.516 0.000 1.386 60 I HN 0.778 nan 8.210 nan 0.000 0.476 61 L N 3.204 124.253 121.223 -0.291 0.000 2.357 61 L HA 0.265 4.605 4.340 0.000 0.000 0.211 61 L C 0.718 177.483 176.870 -0.176 0.000 1.075 61 L CA 0.535 55.259 54.840 -0.194 0.000 0.830 61 L CB 0.055 42.010 42.059 -0.174 0.000 0.996 61 L HN 0.615 nan 8.230 nan 0.000 0.467 62 S N -1.881 113.670 115.700 -0.249 0.000 2.535 62 S HA 0.473 4.943 4.470 0.000 0.000 0.272 62 S C -1.803 172.635 174.600 -0.271 0.000 1.149 62 S CA -0.493 57.599 58.200 -0.180 0.000 0.888 62 S CB 0.973 64.115 63.200 -0.096 0.000 1.110 62 S HN -0.026 nan 8.310 nan 0.000 0.463 63 Y N 3.084 123.343 120.300 -0.069 0.000 2.331 63 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 63 Y C -0.123 175.741 175.900 -0.060 0.000 0.976 63 Y CA -0.636 57.415 58.100 -0.081 0.000 1.137 63 Y CB 1.143 39.562 38.460 -0.069 0.000 1.172 63 Y HN 0.486 nan 8.280 nan 0.000 0.478 64 L N 4.882 126.162 121.223 0.094 0.000 2.346 64 L HA 0.554 4.894 4.340 0.000 0.000 0.276 64 L C -0.371 176.494 176.870 -0.009 0.000 1.006 64 L CA -0.684 54.169 54.840 0.022 0.000 0.817 64 L CB 1.420 43.467 42.059 -0.021 0.000 1.272 64 L HN 0.628 nan 8.230 nan 0.000 0.421 65 N N 0.925 119.605 118.700 -0.033 0.000 2.653 65 N HA 0.205 4.945 4.740 0.000 0.000 0.294 65 N C -0.916 174.523 175.510 -0.119 0.000 1.305 65 N CA -0.814 52.201 53.050 -0.058 0.000 0.827 65 N CB 1.121 39.588 38.487 -0.034 0.000 1.415 65 N HN 0.542 nan 8.380 nan 0.000 0.546 66 Q N -0.020 119.711 119.800 -0.115 0.000 2.308 66 Q HA 0.113 4.454 4.340 0.000 0.000 0.313 66 Q C 0.676 176.549 176.000 -0.211 0.000 1.075 66 Q CA 1.385 57.089 55.803 -0.166 0.000 0.995 66 Q CB -0.235 28.455 28.738 -0.080 0.000 1.107 66 Q HN 0.877 nan 8.270 nan 0.000 0.380 67 G N 3.472 111.998 108.800 -0.457 0.000 2.194 67 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 67 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 67 G C -0.381 174.250 174.900 -0.449 0.000 0.987 67 G CA 0.066 44.917 45.100 -0.414 0.000 0.635 67 G HN 0.686 nan 8.290 nan 0.000 0.520 68 D N 0.031 120.178 120.400 -0.421 0.000 2.283 68 D HA 0.616 5.256 4.640 0.000 0.000 0.248 68 D C 0.300 176.384 176.300 -0.361 0.000 1.072 68 D CA -0.006 53.861 54.000 -0.222 0.000 0.929 68 D CB 0.677 41.430 40.800 -0.079 0.000 1.182 68 D HN 0.097 nan 8.370 nan 0.000 0.433 69 F N 0.392 120.353 119.950 0.019 0.000 2.399 69 F HA 0.480 5.007 4.527 0.000 0.000 0.328 69 F C 0.603 176.444 175.800 0.069 0.000 1.084 69 F CA -0.761 57.292 58.000 0.087 0.000 1.053 69 F CB 0.960 40.027 39.000 0.111 0.000 1.209 69 F HN 0.004 nan 8.300 nan 0.000 0.502 70 I N 0.407 121.160 120.570 0.304 0.000 2.646 70 I HA 0.590 4.760 4.170 0.000 0.000 0.299 70 I C 0.599 176.914 176.117 0.331 0.000 1.036 70 I CA -0.995 60.425 61.300 0.200 0.000 1.074 70 I CB 1.812 39.812 38.000 0.000 0.000 1.258 70 I HN 0.764 nan 8.210 nan 0.000 0.430 71 G N 2.965 111.913 108.800 0.247 0.000 2.143 71 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 71 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 71 G C 0.896 175.970 174.900 0.289 0.000 0.991 71 G CA 0.545 45.833 45.100 0.314 0.000 0.689 71 G HN 0.876 nan 8.290 nan 0.000 0.522 72 E N -0.106 120.213 120.200 0.198 0.000 2.274 72 E HA 0.023 4.373 4.350 0.000 0.000 0.194 72 E C 2.259 178.925 176.600 0.110 0.000 0.996 72 E CA 0.945 57.403 56.400 0.096 0.000 0.840 72 E CB -0.296 29.446 29.700 0.070 0.000 0.772 72 E HN 0.452 nan 8.360 nan 0.000 0.491 73 L N 1.240 122.553 121.223 0.150 0.000 2.156 73 L HA 0.104 4.444 4.340 0.000 0.000 0.208 73 L C 2.528 179.478 176.870 0.134 0.000 1.095 73 L CA 1.817 56.769 54.840 0.187 0.000 0.770 73 L CB -0.872 41.265 42.059 0.131 0.000 0.914 73 L HN 0.316 nan 8.230 nan 0.000 0.439 74 G N -1.136 107.713 108.800 0.082 0.000 2.534 74 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 74 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 74 G C 1.600 176.247 174.900 -0.422 0.000 1.128 74 G CA 0.413 45.545 45.100 0.052 0.000 0.784 74 G HN 0.306 nan 8.290 nan 0.000 0.542 75 L N -0.064 120.609 121.223 -0.915 0.000 2.129 75 L HA 0.027 4.367 4.340 0.000 0.000 0.212 75 L C 1.722 177.943 176.870 -1.083 0.000 1.087 75 L CA 1.614 55.504 54.840 -1.582 0.000 0.757 75 L CB -0.427 40.813 42.059 -1.365 0.000 0.896 75 L HN 0.246 nan 8.230 nan 0.000 0.434 76 F N -1.244 118.555 119.950 -0.252 0.000 2.695 76 F HA 0.331 4.858 4.527 -0.000 0.000 0.303 76 F C 0.795 176.547 175.800 -0.080 0.000 1.091 76 F CA -0.290 57.633 58.000 -0.129 0.000 1.300 76 F CB 0.131 39.081 39.000 -0.083 0.000 1.071 76 F HN -0.035 nan 8.300 nan 0.000 0.578 77 E N 1.173 121.382 120.200 0.016 0.000 3.909 77 E HA 0.065 4.415 4.350 0.000 0.000 0.236 77 E C -0.716 175.918 176.600 0.057 0.000 1.222 77 E CA -0.119 56.312 56.400 0.051 0.000 1.205 77 E CB 0.559 30.307 29.700 0.079 0.000 1.249 77 E HN 0.367 nan 8.360 nan 0.000 0.411 78 E N -0.394 119.835 120.200 0.048 0.000 2.414 78 E HA 0.238 4.588 4.350 0.000 0.000 0.263 78 E C 1.011 177.693 176.600 0.136 0.000 1.000 78 E CA 1.136 57.633 56.400 0.161 0.000 0.914 78 E CB 0.370 30.182 29.700 0.186 0.000 0.948 78 E HN 0.560 nan 8.360 nan 0.000 0.444 79 G N 3.300 112.193 108.800 0.154 0.000 2.194 79 G HA2 -0.318 3.642 3.960 0.000 0.000 0.236 79 G HA3 -0.318 3.642 3.960 0.000 0.000 0.236 79 G C 0.235 175.192 174.900 0.094 0.000 0.987 79 G CA 0.210 45.371 45.100 0.102 0.000 0.635 79 G HN 0.603 nan 8.290 nan 0.000 0.520 80 Q N 0.895 120.762 119.800 0.112 0.000 2.300 80 Q HA 0.381 4.721 4.340 0.000 0.000 0.280 80 Q C -0.174 175.881 176.000 0.092 0.000 1.033 80 Q CA 0.562 56.422 55.803 0.097 0.000 0.903 80 Q CB 0.214 29.015 28.738 0.106 0.000 1.195 80 Q HN 0.526 nan 8.270 nan 0.000 0.386 81 E N 2.947 123.191 120.200 0.074 0.000 2.129 81 E HA 0.287 4.637 4.350 0.000 0.000 0.268 81 E C -0.988 175.652 176.600 0.068 0.000 0.900 81 E CA -0.624 55.818 56.400 0.070 0.000 0.755 81 E CB 1.199 30.933 29.700 0.057 0.000 1.117 81 E HN 0.245 nan 8.360 nan 0.000 0.410 82 R N 0.692 121.237 120.500 0.075 0.000 2.873 82 R HA 0.333 4.673 4.340 0.000 0.000 0.264 82 R C 0.231 176.582 176.300 0.085 0.000 1.026 82 R CA -0.509 55.633 56.100 0.071 0.000 1.002 82 R CB 1.063 31.401 30.300 0.064 0.000 1.174 82 R HN 0.402 nan 8.270 nan 0.000 0.488 83 S N 0.164 115.915 115.700 0.086 0.000 2.562 83 S HA 0.192 4.662 4.470 0.000 0.000 0.221 83 S C 0.694 175.406 174.600 0.186 0.000 0.975 83 S CA 0.187 58.458 58.200 0.118 0.000 0.918 83 S CB -0.049 63.209 63.200 0.097 0.000 0.772 83 S HN 0.678 nan 8.310 nan 0.000 0.531 84 A N 1.943 124.841 122.820 0.130 0.000 2.327 84 A HA 0.554 4.874 4.320 0.000 0.000 0.255 84 A C -0.175 177.552 177.584 0.238 0.000 1.099 84 A CA -0.495 51.604 52.037 0.103 0.000 0.801 84 A CB 0.076 19.060 19.000 -0.026 0.000 1.062 84 A HN 0.715 nan 8.150 nan 0.000 0.496 85 W N -1.382 119.871 121.300 -0.078 0.000 3.075 85 W HA 0.632 5.292 4.660 0.000 0.000 0.334 85 W C -2.145 174.281 176.519 -0.156 0.000 1.243 85 W CA -0.999 56.278 57.345 -0.114 0.000 1.170 85 W CB 0.849 30.240 29.460 -0.115 0.000 1.452 85 W HN 0.460 nan 8.180 nan 0.000 0.572 86 V N 3.221 123.086 119.914 -0.081 0.000 2.540 86 V HA 0.614 4.734 4.120 0.000 0.000 0.302 86 V C -0.288 175.704 176.094 -0.171 0.000 1.035 86 V CA -1.008 61.150 62.300 -0.236 0.000 0.873 86 V CB 1.266 32.922 31.823 -0.279 0.000 0.992 86 V HN 0.678 nan 8.190 nan 0.000 0.428 87 R N 3.219 123.604 120.500 -0.192 0.000 2.750 87 R HA 0.800 5.140 4.340 0.000 0.000 0.281 87 R C -0.493 175.729 176.300 -0.130 0.000 0.972 87 R CA -0.561 55.474 56.100 -0.110 0.000 0.912 87 R CB 2.131 32.422 30.300 -0.014 0.000 1.187 87 R HN 0.806 nan 8.270 nan 0.000 0.464 88 A N 3.645 126.404 122.820 -0.102 0.000 2.451 88 A HA 0.121 4.441 4.320 0.000 0.000 0.266 88 A C 0.912 178.484 177.584 -0.019 0.000 1.119 88 A CA -0.138 51.863 52.037 -0.060 0.000 0.786 88 A CB 0.508 19.506 19.000 -0.002 0.000 1.061 88 A HN 0.958 nan 8.150 nan 0.000 0.503 89 K N 1.700 122.092 120.400 -0.013 0.000 2.044 89 K HA -0.046 4.274 4.320 0.000 0.000 0.204 89 K C 0.910 177.500 176.600 -0.016 0.000 1.049 89 K CA 1.766 58.053 56.287 -0.000 0.000 0.945 89 K CB -0.016 32.492 32.500 0.014 0.000 0.724 89 K HN 0.852 nan 8.250 nan 0.000 0.440 90 T N -2.616 111.928 114.554 -0.016 0.000 2.883 90 T HA 0.621 4.971 4.350 0.000 0.000 0.284 90 T C -0.486 174.223 174.700 0.015 0.000 1.041 90 T CA -0.787 61.307 62.100 -0.010 0.000 1.007 90 T CB 1.462 70.317 68.868 -0.022 0.000 1.220 90 T HN 0.160 nan 8.240 nan 0.000 0.552 91 A N 0.524 123.357 122.820 0.021 0.000 2.545 91 A HA 0.489 4.810 4.320 0.000 0.000 0.253 91 A C 0.853 178.468 177.584 0.051 0.000 1.074 91 A CA -0.310 51.753 52.037 0.044 0.000 0.760 91 A CB -1.759 17.259 19.000 0.031 0.000 1.005 91 A HN 1.513 nan 8.150 nan 0.000 0.506 92 C N 1.283 120.640 119.300 0.094 0.000 2.889 92 C HA 0.874 5.334 4.460 0.000 0.000 0.307 92 C C -0.612 174.473 174.990 0.157 0.000 1.251 92 C CA -0.934 58.143 59.018 0.098 0.000 1.593 92 C CB 1.134 28.916 27.740 0.070 0.000 2.104 92 C HN 0.833 nan 8.230 nan 0.000 0.476 93 E N 0.982 121.257 120.200 0.125 0.000 2.185 93 E HA 0.609 4.959 4.350 0.000 0.000 0.261 93 E C -1.297 175.402 176.600 0.165 0.000 0.879 93 E CA -0.442 56.042 56.400 0.140 0.000 0.756 93 E CB 2.152 31.900 29.700 0.079 0.000 1.152 93 E HN 0.583 nan 8.360 nan 0.000 0.416 94 V N 2.009 122.086 119.914 0.271 0.000 2.483 94 V HA 0.554 4.674 4.120 0.000 0.000 0.297 94 V C -0.054 176.221 176.094 0.302 0.000 1.027 94 V CA -0.945 61.528 62.300 0.289 0.000 0.855 94 V CB 1.581 33.606 31.823 0.336 0.000 0.995 94 V HN 0.775 nan 8.190 nan 0.000 0.424 95 A N 4.521 127.484 122.820 0.239 0.000 2.363 95 A HA 0.710 5.030 4.320 0.000 0.000 0.270 95 A C 0.136 177.807 177.584 0.145 0.000 1.121 95 A CA -0.372 51.751 52.037 0.143 0.000 0.800 95 A CB 0.356 19.400 19.000 0.072 0.000 1.052 95 A HN 0.986 nan 8.150 nan 0.000 0.493 96 E N 1.890 122.120 120.200 0.050 0.000 2.288 96 E HA 0.769 5.119 4.350 0.000 0.000 0.268 96 E C -1.378 175.136 176.600 -0.143 0.000 0.885 96 E CA -0.704 55.613 56.400 -0.139 0.000 0.767 96 E CB 1.904 31.470 29.700 -0.223 0.000 1.220 96 E HN 0.576 nan 8.360 nan 0.000 0.427 97 I N 1.637 122.083 120.570 -0.206 0.000 2.752 97 I HA 0.240 4.410 4.170 0.000 0.000 0.295 97 I C -0.638 175.400 176.117 -0.132 0.000 1.219 97 I CA -0.704 60.527 61.300 -0.115 0.000 1.030 97 I CB 2.324 40.270 38.000 -0.090 0.000 1.259 97 I HN 0.868 nan 8.210 nan 0.000 0.423 98 S N 5.229 120.885 115.700 -0.072 0.000 2.568 98 S HA 0.108 4.578 4.470 0.000 0.000 0.282 98 S C 0.890 175.520 174.600 0.048 0.000 1.338 98 S CA 0.009 58.154 58.200 -0.092 0.000 1.045 98 S CB 0.435 63.617 63.200 -0.029 0.000 0.873 98 S HN 0.682 nan 8.310 nan 0.000 0.516 99 Y N 1.471 121.785 120.300 0.023 0.000 2.165 99 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 99 Y C 2.704 178.653 175.900 0.082 0.000 1.155 99 Y CA 1.366 59.500 58.100 0.057 0.000 1.164 99 Y CB -0.226 38.236 38.460 0.003 0.000 0.978 99 Y HN 0.737 nan 8.280 nan 0.000 0.513 100 K N 1.238 121.758 120.400 0.201 0.000 2.020 100 K HA -0.294 4.026 4.320 0.000 0.000 0.212 100 K C 2.113 178.772 176.600 0.098 0.000 1.050 100 K CA 2.098 58.457 56.287 0.119 0.000 0.929 100 K CB -0.172 32.375 32.500 0.078 0.000 0.714 100 K HN 0.124 nan 8.250 nan 0.000 0.443 101 K N -0.304 120.156 120.400 0.101 0.000 2.057 101 K HA -0.135 4.185 4.320 0.000 0.000 0.206 101 K C 1.962 178.611 176.600 0.082 0.000 1.050 101 K CA 1.230 57.558 56.287 0.068 0.000 0.935 101 K CB -0.309 32.226 32.500 0.058 0.000 0.715 101 K HN 0.133 nan 8.250 nan 0.000 0.439 102 F N 1.675 121.634 119.950 0.015 0.000 2.171 102 F HA -0.114 4.413 4.527 0.000 0.000 0.300 102 F C 1.810 177.617 175.800 0.011 0.000 1.090 102 F CA 1.473 59.495 58.000 0.037 0.000 1.293 102 F CB -0.015 39.058 39.000 0.122 0.000 1.013 102 F HN -0.039 nan 8.300 nan 0.000 0.486 103 R N -0.198 120.291 120.500 -0.018 0.000 2.120 103 R HA -0.156 4.184 4.340 0.000 0.000 0.234 103 R C 2.190 178.422 176.300 -0.112 0.000 1.123 103 R CA 1.619 57.653 56.100 -0.111 0.000 0.975 103 R CB -0.415 29.876 30.300 -0.014 0.000 0.866 103 R HN 0.457 nan 8.270 nan 0.000 0.446 104 Q N 0.313 120.074 119.800 -0.065 0.000 2.119 104 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 104 Q C 2.141 178.110 176.000 -0.053 0.000 0.972 104 Q CA 1.029 56.806 55.803 -0.044 0.000 0.847 104 Q CB 0.018 28.744 28.738 -0.020 0.000 0.903 104 Q HN 0.369 nan 8.270 nan 0.000 0.433 105 L N 0.187 121.333 121.223 -0.128 0.000 2.109 105 L HA -0.146 4.194 4.340 0.000 0.000 0.207 105 L C 2.287 179.163 176.870 0.011 0.000 1.086 105 L CA 0.804 55.608 54.840 -0.061 0.000 0.760 105 L CB -0.423 41.441 42.059 -0.325 0.000 0.910 105 L HN 0.249 nan 8.230 nan 0.000 0.437 106 I N -0.344 120.070 120.570 -0.261 0.000 2.208 106 I HA -0.310 3.860 4.170 0.000 0.000 0.245 106 I C 2.748 178.816 176.117 -0.082 0.000 1.097 106 I CA 1.126 62.277 61.300 -0.248 0.000 1.363 106 I CB -0.306 37.474 38.000 -0.368 0.000 1.051 106 I HN 0.374 nan 8.210 nan 0.000 0.413 107 Q N 0.181 119.947 119.800 -0.056 0.000 2.124 107 Q HA -0.131 4.210 4.340 0.000 0.000 0.202 107 Q C 2.495 178.490 176.000 -0.009 0.000 0.977 107 Q CA 1.355 57.142 55.803 -0.026 0.000 0.850 107 Q CB -0.637 28.090 28.738 -0.018 0.000 0.901 107 Q HN 0.422 nan 8.270 nan 0.000 0.429 108 V N 1.242 121.173 119.914 0.028 0.000 2.270 108 V HA -0.107 4.013 4.120 0.000 0.000 0.245 108 V C 1.044 177.090 176.094 -0.080 0.000 1.043 108 V CA 1.362 63.658 62.300 -0.007 0.000 1.014 108 V CB -0.216 31.645 31.823 0.063 0.000 0.645 108 V HN 0.326 nan 8.190 nan 0.000 0.447 109 N N -0.262 118.432 118.700 -0.010 0.000 2.549 109 N HA 0.229 4.969 4.740 0.000 0.000 0.290 109 N C -2.560 172.992 175.510 0.069 0.000 1.122 109 N CA -1.404 51.621 53.050 -0.043 0.000 0.885 109 N CB 2.199 40.537 38.487 -0.249 0.000 1.455 109 N HN 0.021 nan 8.380 nan 0.000 0.521 110 P HA 0.034 nan 4.420 nan 0.000 0.249 110 P C 0.668 177.982 177.300 0.025 0.000 1.241 110 P CA 0.284 63.382 63.100 -0.004 0.000 0.781 110 P CB 0.545 32.237 31.700 -0.015 0.000 1.088 111 D N 0.497 120.935 120.400 0.062 0.000 2.117 111 D HA -0.136 4.504 4.640 0.000 0.000 0.197 111 D C 1.606 177.955 176.300 0.081 0.000 0.987 111 D CA 1.027 55.071 54.000 0.073 0.000 0.829 111 D CB 0.194 41.047 40.800 0.089 0.000 0.961 111 D HN -0.012 nan 8.370 nan 0.000 0.460 112 I N 1.101 121.723 120.570 0.086 0.000 2.394 112 I HA -0.191 3.979 4.170 0.000 0.000 0.251 112 I C 2.539 178.694 176.117 0.063 0.000 1.136 112 I CA 0.434 61.760 61.300 0.043 0.000 1.425 112 I CB -1.169 36.734 38.000 -0.161 0.000 1.079 112 I HN 0.138 nan 8.210 nan 0.000 0.425 113 L N 0.444 121.722 121.223 0.092 0.000 2.141 113 L HA -0.103 4.237 4.340 0.000 0.000 0.209 113 L C 2.425 179.304 176.870 0.016 0.000 1.094 113 L CA 1.628 56.516 54.840 0.081 0.000 0.763 113 L CB -0.466 41.617 42.059 0.040 0.000 0.908 113 L HN 0.052 nan 8.230 nan 0.000 0.437 114 M N -0.887 118.728 119.600 0.026 0.000 2.117 114 M HA -0.191 4.289 4.480 0.000 0.000 0.262 114 M C 2.402 178.726 176.300 0.040 0.000 1.065 114 M CA 1.609 56.927 55.300 0.029 0.000 1.114 114 M CB -0.754 31.868 32.600 0.037 0.000 1.361 114 M HN 0.295 nan 8.290 nan 0.000 0.408 115 R N 0.069 120.612 120.500 0.072 0.000 2.075 115 R HA -0.091 4.249 4.340 0.000 0.000 0.232 115 R C 2.276 178.644 176.300 0.113 0.000 1.126 115 R CA 1.036 57.235 56.100 0.166 0.000 0.963 115 R CB -0.527 29.972 30.300 0.331 0.000 0.858 115 R HN 0.329 nan 8.270 nan 0.000 0.435 116 L N 0.568 121.655 121.223 -0.228 0.000 2.046 116 L HA -0.159 4.181 4.340 0.000 0.000 0.208 116 L C 1.925 178.714 176.870 -0.136 0.000 1.077 116 L CA 1.577 56.094 54.840 -0.539 0.000 0.747 116 L CB -0.122 41.427 42.059 -0.850 0.000 0.896 116 L HN 0.086 nan 8.230 nan 0.000 0.432 117 S N 0.082 115.749 115.700 -0.056 0.000 2.402 117 S HA -0.057 4.413 4.470 0.000 0.000 0.229 117 S C 2.074 176.678 174.600 0.006 0.000 1.021 117 S CA 0.922 59.115 58.200 -0.012 0.000 0.974 117 S CB -0.341 62.855 63.200 -0.007 0.000 0.800 117 S HN 0.653 nan 8.310 nan 0.000 0.484 118 A N 1.540 124.378 122.820 0.029 0.000 1.933 118 A HA -0.195 4.125 4.320 0.000 0.000 0.218 118 A C 2.121 179.741 177.584 0.060 0.000 1.175 118 A CA 1.688 53.753 52.037 0.047 0.000 0.628 118 A CB -0.701 18.339 19.000 0.067 0.000 0.814 118 A HN 0.560 nan 8.150 nan 0.000 0.444 119 Q N -0.814 119.038 119.800 0.086 0.000 2.050 119 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 119 Q C 2.103 178.143 176.000 0.067 0.000 0.980 119 Q CA 1.898 57.764 55.803 0.105 0.000 0.840 119 Q CB -0.212 28.634 28.738 0.180 0.000 0.898 119 Q HN 0.694 nan 8.270 nan 0.000 0.424 120 M N -0.310 119.317 119.600 0.045 0.000 2.159 120 M HA -0.138 4.342 4.480 0.000 0.000 0.263 120 M C 2.293 178.599 176.300 0.011 0.000 1.063 120 M CA 1.382 56.697 55.300 0.025 0.000 1.110 120 M CB -0.244 32.359 32.600 0.006 0.000 1.374 120 M HN 0.361 nan 8.290 nan 0.000 0.411 121 A N 0.401 123.226 122.820 0.008 0.000 1.930 121 A HA -0.121 4.199 4.320 0.000 0.000 0.217 121 A C 2.147 179.738 177.584 0.013 0.000 1.175 121 A CA 1.286 53.325 52.037 0.003 0.000 0.627 121 A CB -0.524 18.477 19.000 0.001 0.000 0.815 121 A HN 0.417 nan 8.150 nan 0.000 0.443 122 R N -1.027 119.488 120.500 0.026 0.000 2.092 122 R HA -0.055 4.285 4.340 0.000 0.000 0.231 122 R C 2.468 178.784 176.300 0.027 0.000 1.119 122 R CA 1.304 57.422 56.100 0.029 0.000 0.970 122 R CB -0.255 30.070 30.300 0.042 0.000 0.864 122 R HN 0.487 nan 8.270 nan 0.000 0.440 123 R N 0.865 121.383 120.500 0.029 0.000 2.075 123 R HA -0.044 4.296 4.340 0.000 0.000 0.232 123 R C 2.242 178.552 176.300 0.017 0.000 1.126 123 R CA 0.974 57.089 56.100 0.026 0.000 0.963 123 R CB -0.155 30.163 30.300 0.030 0.000 0.858 123 R HN 0.169 nan 8.270 nan 0.000 0.435 124 L N 0.483 121.712 121.223 0.009 0.000 2.083 124 L HA -0.212 4.128 4.340 0.000 0.000 0.209 124 L C 2.571 179.443 176.870 0.003 0.000 1.083 124 L CA 1.263 56.105 54.840 0.002 0.000 0.752 124 L CB -0.240 41.815 42.059 -0.007 0.000 0.899 124 L HN 0.222 nan 8.230 nan 0.000 0.433 125 Q N -0.487 119.317 119.800 0.006 0.000 2.083 125 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 125 Q C 2.133 178.139 176.000 0.010 0.000 0.969 125 Q CA 1.550 57.356 55.803 0.006 0.000 0.838 125 Q CB -0.201 28.541 28.738 0.008 0.000 0.900 125 Q HN 0.271 nan 8.270 nan 0.000 0.436 126 V N 0.133 120.057 119.914 0.017 0.000 2.332 126 V HA -0.299 3.822 4.120 0.000 0.000 0.248 126 V C 2.093 178.201 176.094 0.023 0.000 1.055 126 V CA 2.247 64.561 62.300 0.024 0.000 1.038 126 V CB -0.926 30.915 31.823 0.030 0.000 0.651 126 V HN 0.475 nan 8.190 nan 0.000 0.450 127 T N -0.743 113.822 114.554 0.018 0.000 2.788 127 T HA -0.176 4.174 4.350 0.000 0.000 0.268 127 T C 2.075 176.784 174.700 0.015 0.000 1.044 127 T CA 1.756 63.866 62.100 0.017 0.000 1.139 127 T CB -0.251 68.624 68.868 0.011 0.000 0.867 127 T HN 0.455 nan 8.240 nan 0.000 0.454 128 S N 1.026 116.731 115.700 0.008 0.000 2.423 128 S HA -0.048 4.422 4.470 0.000 0.000 0.231 128 S C 1.851 176.448 174.600 -0.004 0.000 1.014 128 S CA 0.722 58.922 58.200 -0.001 0.000 0.965 128 S CB -0.200 62.995 63.200 -0.008 0.000 0.785 128 S HN 0.591 nan 8.310 nan 0.000 0.495 129 E N 0.665 120.868 120.200 0.005 0.000 2.511 129 E HA 0.026 4.376 4.350 0.000 0.000 0.196 129 E C 1.537 178.157 176.600 0.034 0.000 1.066 129 E CA 0.356 56.758 56.400 0.002 0.000 0.871 129 E CB 0.124 29.832 29.700 0.014 0.000 0.863 129 E HN 0.384 nan 8.360 nan 0.000 0.520 130 K N 0.340 120.774 120.400 0.056 0.000 2.432 130 K HA 0.039 4.359 4.320 0.000 0.000 0.196 130 K C 0.212 176.895 176.600 0.138 0.000 1.038 130 K CA 0.252 56.610 56.287 0.117 0.000 0.986 130 K CB 0.551 33.102 32.500 0.085 0.000 0.782 130 K HN -0.042 nan 8.250 nan 0.000 0.485 131 V N 1.012 120.948 119.914 0.037 0.000 2.461 131 V HA 0.391 4.511 4.120 0.000 0.000 0.275 131 V C 0.758 176.759 176.094 -0.156 0.000 1.047 131 V CA -0.201 62.099 62.300 -0.001 0.000 0.955 131 V CB 1.007 32.818 31.823 -0.020 0.000 0.988 131 V HN 0.508 nan 8.190 nan 0.000 0.471 132 G N 3.619 112.314 108.800 -0.175 0.000 2.519 132 G HA2 -0.107 3.853 3.960 0.000 0.000 0.229 132 G HA3 -0.107 3.853 3.960 0.000 0.000 0.229 132 G C -0.341 174.637 174.900 0.130 0.000 1.333 132 G CA -0.314 44.871 45.100 0.142 0.000 0.939 132 G HN 0.859 nan 8.290 nan 0.000 0.501 133 N N 0.276 119.036 118.700 0.101 0.000 2.424 133 N HA 0.400 5.140 4.740 0.000 0.000 0.257 133 N C 1.630 177.228 175.510 0.147 0.000 1.250 133 N CA -0.517 52.593 53.050 0.099 0.000 0.946 133 N CB 0.721 39.236 38.487 0.047 0.000 1.175 133 N HN 0.105 nan 8.380 nan 0.000 0.477 134 L N 0.169 121.444 121.223 0.087 0.000 2.012 134 L HA -0.194 4.146 4.340 0.000 0.000 0.210 134 L C 2.510 179.421 176.870 0.069 0.000 1.073 134 L CA 1.975 56.855 54.840 0.067 0.000 0.748 134 L CB -0.948 41.135 42.059 0.040 0.000 0.891 134 L HN 0.772 nan 8.230 nan 0.000 0.431 135 A N 0.004 122.870 122.820 0.076 0.000 1.917 135 A HA -0.299 4.021 4.320 0.000 0.000 0.219 135 A C 2.194 179.835 177.584 0.095 0.000 1.182 135 A CA 1.924 54.003 52.037 0.070 0.000 0.633 135 A CB -0.940 18.102 19.000 0.069 0.000 0.819 135 A HN 0.420 nan 8.150 nan 0.000 0.448 136 F N 0.617 120.564 119.950 -0.004 0.000 2.102 136 F HA -0.148 4.379 4.527 0.000 0.000 0.298 136 F C 1.912 177.709 175.800 -0.005 0.000 1.105 136 F CA 1.818 59.815 58.000 -0.005 0.000 1.239 136 F CB -0.315 38.682 39.000 -0.004 0.000 0.991 136 F HN 0.147 nan 8.300 nan 0.000 0.474 137 L N -0.339 120.877 121.223 -0.013 0.000 2.083 137 L HA -0.227 4.113 4.340 0.000 0.000 0.209 137 L C 2.589 179.379 176.870 -0.134 0.000 1.083 137 L CA 0.997 55.773 54.840 -0.107 0.000 0.752 137 L CB -0.764 41.306 42.059 0.018 0.000 0.899 137 L HN 0.293 nan 8.230 nan 0.000 0.433 138 L N -0.542 120.634 121.223 -0.079 0.000 2.027 138 L HA -0.181 4.159 4.340 0.000 0.000 0.206 138 L C 2.539 179.347 176.870 -0.103 0.000 1.074 138 L CA 1.089 55.888 54.840 -0.068 0.000 0.745 138 L CB -0.023 42.018 42.059 -0.031 0.000 0.898 138 L HN 0.025 nan 8.230 nan 0.000 0.433 139 V N -0.243 119.594 119.914 -0.129 0.000 2.332 139 V HA -0.311 3.809 4.120 0.000 0.000 0.248 139 V C 2.556 178.526 176.094 -0.207 0.000 1.055 139 V CA 2.339 64.553 62.300 -0.143 0.000 1.038 139 V CB -0.857 30.893 31.823 -0.121 0.000 0.651 139 V HN 0.526 nan 8.190 nan 0.000 0.450 140 T N 0.382 114.727 114.554 -0.348 0.000 2.684 140 T HA -0.163 4.187 4.350 0.000 0.000 0.267 140 T C 1.895 176.483 174.700 -0.186 0.000 1.036 140 T CA 1.687 63.585 62.100 -0.337 0.000 1.148 140 T CB -0.703 67.883 68.868 -0.470 0.000 0.863 140 T HN 0.629 nan 8.240 nan 0.000 0.436 141 G N 1.201 109.912 108.800 -0.148 0.000 2.408 141 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 141 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 141 G C 1.731 176.586 174.900 -0.075 0.000 1.150 141 G CA 0.197 45.241 45.100 -0.093 0.000 0.776 141 G HN 0.410 nan 8.290 nan 0.000 0.542 142 R N -0.177 120.277 120.500 -0.077 0.000 2.092 142 R HA 0.084 4.424 4.340 0.000 0.000 0.231 142 R C 2.529 178.793 176.300 -0.060 0.000 1.119 142 R CA 0.905 56.969 56.100 -0.059 0.000 0.970 142 R CB -0.365 29.904 30.300 -0.053 0.000 0.864 142 R HN 0.375 nan 8.270 nan 0.000 0.440 143 I N 0.636 121.160 120.570 -0.077 0.000 2.202 143 I HA -0.243 3.927 4.170 0.000 0.000 0.242 143 I C 2.643 178.722 176.117 -0.064 0.000 1.091 143 I CA 1.180 62.438 61.300 -0.070 0.000 1.368 143 I CB -0.476 37.473 38.000 -0.085 0.000 1.058 143 I HN 0.171 nan 8.210 nan 0.000 0.410 144 A N 0.177 122.954 122.820 -0.071 0.000 1.908 144 A HA -0.313 4.007 4.320 0.000 0.000 0.218 144 A C 2.312 179.869 177.584 -0.045 0.000 1.181 144 A CA 2.046 54.048 52.037 -0.058 0.000 0.627 144 A CB -0.806 18.159 19.000 -0.058 0.000 0.818 144 A HN 0.529 nan 8.150 nan 0.000 0.445 145 Q N -0.904 118.870 119.800 -0.043 0.000 2.096 145 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 145 Q C 2.049 178.031 176.000 -0.030 0.000 0.982 145 Q CA 2.206 57.990 55.803 -0.033 0.000 0.850 145 Q CB -0.310 28.410 28.738 -0.032 0.000 0.901 145 Q HN 0.609 nan 8.270 nan 0.000 0.422 146 T N 1.433 115.967 114.554 -0.034 0.000 2.746 146 T HA -0.114 4.236 4.350 0.000 0.000 0.267 146 T C 1.813 176.495 174.700 -0.030 0.000 1.039 146 T CA 1.331 63.413 62.100 -0.030 0.000 1.142 146 T CB -0.176 68.673 68.868 -0.032 0.000 0.866 146 T HN 0.249 nan 8.240 nan 0.000 0.444 147 L N 0.354 121.555 121.223 -0.037 0.000 2.056 147 L HA 0.022 4.362 4.340 0.000 0.000 0.207 147 L C 2.499 179.349 176.870 -0.033 0.000 1.078 147 L CA 0.927 55.743 54.840 -0.041 0.000 0.749 147 L CB -0.620 41.406 42.059 -0.055 0.000 0.901 147 L HN 0.209 nan 8.230 nan 0.000 0.433 148 L N 0.141 121.346 121.223 -0.029 0.000 2.046 148 L HA -0.249 4.091 4.340 0.000 0.000 0.208 148 L C 2.152 179.015 176.870 -0.012 0.000 1.077 148 L CA 1.829 56.658 54.840 -0.018 0.000 0.747 148 L CB -0.316 41.734 42.059 -0.016 0.000 0.896 148 L HN 0.325 nan 8.230 nan 0.000 0.432 149 N N -0.635 118.056 118.700 -0.014 0.000 2.188 149 N HA -0.186 4.554 4.740 0.000 0.000 0.184 149 N C 1.915 177.420 175.510 -0.009 0.000 1.018 149 N CA 1.091 54.135 53.050 -0.010 0.000 0.858 149 N CB -0.138 38.342 38.487 -0.011 0.000 0.989 149 N HN 0.320 nan 8.380 nan 0.000 0.426 150 L N 0.725 121.940 121.223 -0.013 0.000 2.083 150 L HA -0.130 4.210 4.340 0.000 0.000 0.209 150 L C 2.352 179.218 176.870 -0.008 0.000 1.083 150 L CA 0.690 55.523 54.840 -0.012 0.000 0.752 150 L CB -0.360 41.688 42.059 -0.017 0.000 0.899 150 L HN 0.247 nan 8.230 nan 0.000 0.433 151 A N -0.640 122.175 122.820 -0.008 0.000 2.119 151 A HA -0.149 4.171 4.320 0.000 0.000 0.217 151 A C 2.147 179.735 177.584 0.007 0.000 1.153 151 A CA 1.115 53.152 52.037 -0.000 0.000 0.692 151 A CB -0.197 18.803 19.000 -0.000 0.000 0.799 151 A HN 0.326 nan 8.150 nan 0.000 0.458 152 K N -0.340 120.062 120.400 0.004 0.000 2.379 152 K HA 0.062 4.382 4.320 0.000 0.000 0.194 152 K C 0.042 176.645 176.600 0.005 0.000 1.031 152 K CA 0.007 56.297 56.287 0.006 0.000 1.037 152 K CB 0.153 32.655 32.500 0.004 0.000 0.824 152 K HN 0.417 nan 8.250 nan 0.000 0.516 153 Q N 0.456 120.258 119.800 0.003 0.000 2.394 153 Q HA 0.062 4.402 4.340 0.000 0.000 0.248 153 Q C -1.843 174.160 176.000 0.005 0.000 0.992 153 Q CA -1.665 54.139 55.803 0.003 0.000 0.888 153 Q CB 0.298 29.037 28.738 0.000 0.000 1.257 153 Q HN -0.076 nan 8.270 nan 0.000 0.462 154 P HA -0.146 nan 4.420 nan 0.000 0.220 154 P C -0.019 177.285 177.300 0.007 0.000 1.148 154 P CA 1.242 64.346 63.100 0.007 0.000 0.803 154 P CB 0.203 31.906 31.700 0.005 0.000 0.782 155 D N -1.380 119.023 120.400 0.006 0.000 2.319 155 D HA 0.192 4.832 4.640 0.000 0.000 0.230 155 D C 0.477 176.781 176.300 0.008 0.000 1.094 155 D CA -0.244 53.760 54.000 0.006 0.000 0.856 155 D CB -0.623 40.180 40.800 0.004 0.000 0.915 155 D HN 0.066 nan 8.370 nan 0.000 0.517 156 A N 0.560 123.386 122.820 0.009 0.000 2.340 156 A HA 0.545 4.865 4.320 0.000 0.000 0.268 156 A C 0.131 177.727 177.584 0.020 0.000 1.100 156 A CA -0.476 51.568 52.037 0.012 0.000 0.803 156 A CB 0.400 19.407 19.000 0.011 0.000 1.043 156 A HN 0.127 nan 8.150 nan 0.000 0.488 157 M N 1.461 121.077 119.600 0.028 0.000 2.404 157 M HA 0.309 4.789 4.480 0.000 0.000 0.338 157 M C 0.003 176.341 176.300 0.063 0.000 1.150 157 M CA -0.193 55.131 55.300 0.040 0.000 1.016 157 M CB 1.156 33.781 32.600 0.042 0.000 1.672 157 M HN 0.671 nan 8.290 nan 0.000 0.448 158 T N 2.948 117.538 114.554 0.059 0.000 2.834 158 T HA 0.166 4.516 4.350 0.000 0.000 0.298 158 T C -0.127 174.638 174.700 0.109 0.000 0.966 158 T CA 0.146 62.289 62.100 0.072 0.000 1.141 158 T CB 0.001 68.893 68.868 0.040 0.000 0.905 158 T HN 0.396 nan 8.240 nan 0.000 0.535 159 H N 3.527 122.611 119.070 0.023 0.000 2.637 159 H HA 0.266 4.822 4.556 0.000 0.000 0.363 159 H C -2.133 173.213 175.328 0.029 0.000 1.131 159 H CA -2.379 53.684 56.048 0.025 0.000 1.183 159 H CB 2.459 32.243 29.762 0.036 0.000 1.637 159 H HN 0.267 nan 8.280 nan 0.000 0.531 160 P HA -0.149 nan 4.420 nan 0.000 0.217 160 P C 0.453 177.751 177.300 -0.002 0.000 1.151 160 P CA 1.351 64.332 63.100 -0.198 0.000 0.849 160 P CB 0.395 31.911 31.700 -0.307 0.000 0.787 161 D N -2.106 118.428 120.400 0.222 0.000 2.350 161 D HA 0.189 4.829 4.640 0.000 0.000 0.213 161 D C 1.463 177.961 176.300 0.330 0.000 1.031 161 D CA 1.007 55.168 54.000 0.267 0.000 0.861 161 D CB 0.617 41.612 40.800 0.324 0.000 0.926 161 D HN 0.233 nan 8.370 nan 0.000 0.520 162 G N -0.169 108.824 108.800 0.321 0.000 2.530 162 G HA2 0.100 4.060 3.960 0.000 0.000 0.081 162 G HA3 0.100 4.060 3.960 0.000 0.000 0.081 162 G C -1.333 173.671 174.900 0.174 0.000 1.062 162 G CA -0.636 44.595 45.100 0.219 0.000 1.108 162 G HN -0.068 nan 8.290 nan 0.000 0.466 163 M N 1.463 121.131 119.600 0.113 0.000 2.243 163 M HA 0.504 4.984 4.480 0.000 0.000 0.324 163 M C -0.367 175.943 176.300 0.018 0.000 1.031 163 M CA -0.574 54.768 55.300 0.070 0.000 0.949 163 M CB 1.263 33.888 32.600 0.043 0.000 1.615 163 M HN 0.644 nan 8.290 nan 0.000 0.430 164 Q N 4.491 124.306 119.800 0.024 0.000 2.296 164 Q HA 0.662 5.002 4.340 0.000 0.000 0.257 164 Q C -1.076 174.914 176.000 -0.018 0.000 0.942 164 Q CA -0.340 55.446 55.803 -0.029 0.000 0.939 164 Q CB 0.989 29.730 28.738 0.005 0.000 1.198 164 Q HN 0.786 nan 8.270 nan 0.000 0.429 165 I N -0.131 120.417 120.570 -0.038 0.000 2.957 165 I HA 0.691 4.861 4.170 0.000 0.000 0.310 165 I C -1.188 174.914 176.117 -0.025 0.000 1.063 165 I CA -1.310 59.974 61.300 -0.026 0.000 1.033 165 I CB 2.111 40.093 38.000 -0.030 0.000 1.230 165 I HN 0.295 nan 8.210 nan 0.000 0.447 166 K N 4.153 124.544 120.400 -0.016 0.000 2.450 166 K HA 0.765 5.085 4.320 0.000 0.000 0.257 166 K C -1.452 175.139 176.600 -0.015 0.000 0.953 166 K CA -0.396 55.884 56.287 -0.012 0.000 0.844 166 K CB 1.371 33.869 32.500 -0.004 0.000 1.103 166 K HN 0.744 nan 8.250 nan 0.000 0.429 167 I N 2.032 122.591 120.570 -0.018 0.000 2.771 167 I HA 0.264 4.434 4.170 0.000 0.000 0.291 167 I C -0.875 175.229 176.117 -0.021 0.000 1.527 167 I CA -0.356 60.932 61.300 -0.019 0.000 1.024 167 I CB 1.996 39.982 38.000 -0.023 0.000 1.388 167 I HN 0.743 nan 8.210 nan 0.000 0.447 168 T N 2.428 116.971 114.554 -0.019 0.000 2.902 168 T HA 0.459 4.809 4.350 0.000 0.000 0.280 168 T C 1.003 175.691 174.700 -0.021 0.000 0.992 168 T CA -0.416 61.672 62.100 -0.020 0.000 1.015 168 T CB 1.659 70.517 68.868 -0.017 0.000 1.044 168 T HN 0.726 nan 8.240 nan 0.000 0.520 169 R N 0.346 120.833 120.500 -0.021 0.000 2.096 169 R HA -0.115 4.225 4.340 0.000 0.000 0.235 169 R C 2.718 179.009 176.300 -0.015 0.000 1.127 169 R CA 1.909 57.998 56.100 -0.019 0.000 0.968 169 R CB -0.370 29.919 30.300 -0.018 0.000 0.861 169 R HN 0.878 nan 8.270 nan 0.000 0.440 170 Q N 0.987 120.779 119.800 -0.013 0.000 2.079 170 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 170 Q C 1.435 177.428 176.000 -0.011 0.000 0.974 170 Q CA 1.738 57.535 55.803 -0.010 0.000 0.840 170 Q CB -0.177 28.556 28.738 -0.009 0.000 0.898 170 Q HN 0.332 nan 8.270 nan 0.000 0.430 171 E N 0.474 120.667 120.200 -0.013 0.000 2.085 171 E HA -0.152 4.198 4.350 0.000 0.000 0.194 171 E C 2.015 178.606 176.600 -0.015 0.000 0.994 171 E CA 1.547 57.939 56.400 -0.013 0.000 0.801 171 E CB -0.209 29.483 29.700 -0.014 0.000 0.743 171 E HN 0.479 nan 8.360 nan 0.000 0.453 172 I N 0.611 121.171 120.570 -0.018 0.000 2.179 172 I HA -0.196 3.974 4.170 0.000 0.000 0.242 172 I C 2.573 178.678 176.117 -0.019 0.000 1.088 172 I CA 1.266 62.553 61.300 -0.022 0.000 1.357 172 I CB -0.578 37.406 38.000 -0.026 0.000 1.051 172 I HN 0.166 nan 8.210 nan 0.000 0.409 173 G N -0.301 108.490 108.800 -0.015 0.000 2.421 173 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 173 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 173 G C 1.578 176.472 174.900 -0.009 0.000 1.171 173 G CA 0.673 45.767 45.100 -0.010 0.000 0.775 173 G HN 0.389 nan 8.290 nan 0.000 0.543 174 Q N -0.257 119.538 119.800 -0.009 0.000 2.050 174 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 174 Q C 2.620 178.615 176.000 -0.009 0.000 0.980 174 Q CA 1.185 56.983 55.803 -0.008 0.000 0.840 174 Q CB -0.200 28.534 28.738 -0.007 0.000 0.898 174 Q HN 0.571 nan 8.270 nan 0.000 0.424 175 I N -0.395 120.168 120.570 -0.012 0.000 2.127 175 I HA -0.275 3.895 4.170 0.000 0.000 0.241 175 I C 2.163 178.271 176.117 -0.015 0.000 1.075 175 I CA 0.969 62.261 61.300 -0.013 0.000 1.334 175 I CB -0.117 37.874 38.000 -0.016 0.000 1.040 175 I HN 0.104 nan 8.210 nan 0.000 0.405 176 V N 0.255 120.158 119.914 -0.018 0.000 2.951 176 V HA 0.074 4.194 4.120 0.000 0.000 0.255 176 V C 1.310 177.395 176.094 -0.015 0.000 1.088 176 V CA 1.194 63.481 62.300 -0.021 0.000 1.109 176 V CB -0.345 31.460 31.823 -0.030 0.000 0.724 176 V HN 0.752 nan 8.190 nan 0.000 0.471 177 G N 0.749 109.543 108.800 -0.010 0.000 2.248 177 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 177 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 177 G C -0.028 174.871 174.900 -0.000 0.000 1.085 177 G CA 0.068 45.165 45.100 -0.005 0.000 0.845 177 G HN 0.990 nan 8.290 nan 0.000 0.494 178 C N -1.056 118.244 119.300 0.001 0.000 3.080 178 C HA 0.967 5.427 4.460 0.000 0.000 0.307 178 C C 1.018 176.014 174.990 0.011 0.000 1.311 178 C CA -0.170 58.855 59.018 0.010 0.000 1.533 178 C CB 1.391 29.140 27.740 0.015 0.000 1.970 178 C HN 1.786 nan 8.230 nan 0.000 0.467 179 S N 0.796 116.507 115.700 0.018 0.000 2.584 179 S HA 0.199 4.669 4.470 0.000 0.000 0.270 179 S C 1.049 175.657 174.600 0.014 0.000 1.346 179 S CA 0.015 58.224 58.200 0.015 0.000 1.018 179 S CB 0.422 63.633 63.200 0.018 0.000 0.899 179 S HN 1.046 nan 8.310 nan 0.000 0.542 180 R N 0.530 121.036 120.500 0.009 0.000 2.120 180 R HA -0.121 4.219 4.340 0.000 0.000 0.234 180 R C 1.632 177.939 176.300 0.012 0.000 1.123 180 R CA 1.756 57.860 56.100 0.006 0.000 0.975 180 R CB -0.356 29.945 30.300 0.001 0.000 0.866 180 R HN 0.820 nan 8.270 nan 0.000 0.446 181 E N -0.777 119.433 120.200 0.017 0.000 2.072 181 E HA -0.109 4.241 4.350 0.000 0.000 0.191 181 E C 1.847 178.473 176.600 0.042 0.000 0.985 181 E CA 1.913 58.327 56.400 0.022 0.000 0.801 181 E CB -0.194 29.517 29.700 0.018 0.000 0.750 181 E HN 0.257 nan 8.360 nan 0.000 0.452 182 T N 0.150 114.737 114.554 0.055 0.000 2.867 182 T HA -0.082 4.268 4.350 0.000 0.000 0.268 182 T C 1.964 176.711 174.700 0.077 0.000 1.057 182 T CA 0.983 63.141 62.100 0.098 0.000 1.136 182 T CB -0.166 68.765 68.868 0.106 0.000 0.874 182 T HN -0.030 nan 8.240 nan 0.000 0.466 183 V N 1.544 121.480 119.914 0.035 0.000 2.307 183 V HA -0.076 4.045 4.120 0.000 0.000 0.245 183 V C 2.890 178.993 176.094 0.016 0.000 1.045 183 V CA 1.928 64.235 62.300 0.012 0.000 1.024 183 V CB -1.446 30.376 31.823 -0.002 0.000 0.651 183 V HN 0.558 nan 8.190 nan 0.000 0.449 184 G N -0.281 108.531 108.800 0.020 0.000 2.459 184 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 184 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 184 G C 1.723 176.644 174.900 0.035 0.000 1.183 184 G CA 1.049 46.159 45.100 0.017 0.000 0.776 184 G HN 0.394 nan 8.290 nan 0.000 0.552 185 R N -0.006 120.531 120.500 0.062 0.000 2.117 185 R HA -0.035 4.305 4.340 0.000 0.000 0.243 185 R C 2.556 178.932 176.300 0.126 0.000 1.143 185 R CA 1.406 57.566 56.100 0.099 0.000 0.968 185 R CB -0.296 30.088 30.300 0.140 0.000 0.863 185 R HN 0.476 nan 8.270 nan 0.000 0.444 186 I N 0.223 120.852 120.570 0.098 0.000 2.333 186 I HA -0.232 3.938 4.170 0.000 0.000 0.246 186 I C 1.897 178.018 176.117 0.006 0.000 1.106 186 I CA 0.367 61.690 61.300 0.039 0.000 1.411 186 I CB -0.126 37.838 38.000 -0.059 0.000 1.082 186 I HN 0.133 nan 8.210 nan 0.000 0.420 187 L N 1.109 122.330 121.223 -0.003 0.000 2.042 187 L HA -0.232 4.108 4.340 0.000 0.000 0.210 187 L C 2.468 179.334 176.870 -0.007 0.000 1.076 187 L CA 1.786 56.615 54.840 -0.019 0.000 0.749 187 L CB -1.071 40.973 42.059 -0.024 0.000 0.893 187 L HN 0.211 nan 8.230 nan 0.000 0.432 188 K N -0.666 119.742 120.400 0.013 0.000 2.032 188 K HA -0.240 4.080 4.320 0.000 0.000 0.209 188 K C 2.244 178.863 176.600 0.032 0.000 1.048 188 K CA 1.802 58.102 56.287 0.022 0.000 0.927 188 K CB -0.217 32.300 32.500 0.028 0.000 0.712 188 K HN 0.206 nan 8.250 nan 0.000 0.441 189 M N 0.960 120.589 119.600 0.048 0.000 2.082 189 M HA -0.208 4.272 4.480 0.000 0.000 0.258 189 M C 1.942 178.263 176.300 0.035 0.000 1.069 189 M CA 1.636 56.970 55.300 0.057 0.000 1.102 189 M CB -0.090 32.568 32.600 0.097 0.000 1.336 189 M HN 0.234 nan 8.290 nan 0.000 0.404 190 L N -0.542 120.687 121.223 0.010 0.000 2.083 190 L HA -0.216 4.124 4.340 0.000 0.000 0.209 190 L C 2.369 179.237 176.870 -0.003 0.000 1.083 190 L CA 1.573 56.407 54.840 -0.009 0.000 0.752 190 L CB -0.809 41.224 42.059 -0.043 0.000 0.899 190 L HN 0.461 nan 8.230 nan 0.000 0.433 191 E N 0.218 120.416 120.200 -0.003 0.000 2.107 191 E HA -0.211 4.139 4.350 0.000 0.000 0.191 191 E C 1.591 178.234 176.600 0.073 0.000 0.982 191 E CA 1.087 57.496 56.400 0.016 0.000 0.809 191 E CB 0.214 29.916 29.700 0.003 0.000 0.756 191 E HN 0.362 nan 8.360 nan 0.000 0.459 192 D N 0.282 120.717 120.400 0.059 0.000 2.178 192 D HA -0.121 4.519 4.640 0.000 0.000 0.202 192 D C 1.510 177.854 176.300 0.072 0.000 0.974 192 D CA 0.711 54.751 54.000 0.067 0.000 0.841 192 D CB -0.020 40.810 40.800 0.051 0.000 0.953 192 D HN 0.171 nan 8.370 nan 0.000 0.478 193 Q N 0.476 120.315 119.800 0.065 0.000 2.444 193 Q HA 0.051 4.392 4.340 0.000 0.000 0.206 193 Q C -0.056 175.997 176.000 0.090 0.000 0.948 193 Q CA -0.022 55.815 55.803 0.057 0.000 0.946 193 Q CB -0.309 28.452 28.738 0.038 0.000 1.027 193 Q HN 0.258 nan 8.270 nan 0.000 0.513 194 N N 0.172 118.971 118.700 0.166 0.000 2.758 194 N HA -0.194 4.546 4.740 0.000 0.000 0.248 194 N C 0.214 175.979 175.510 0.425 0.000 1.076 194 N CA 0.532 53.792 53.050 0.349 0.000 0.696 194 N CB -1.380 37.244 38.487 0.227 0.000 0.979 194 N HN 0.320 nan 8.380 nan 0.000 0.550 195 L N -0.765 120.583 121.223 0.207 0.000 2.500 195 L HA 0.356 4.696 4.340 0.000 0.000 0.219 195 L C 1.298 178.024 176.870 -0.241 0.000 1.057 195 L CA 0.563 55.465 54.840 0.103 0.000 0.854 195 L CB 0.170 42.242 42.059 0.023 0.000 1.078 195 L HN 0.309 nan 8.230 nan 0.000 0.480 196 I N -3.794 116.511 120.570 -0.442 0.000 3.264 196 I HA 0.640 4.810 4.170 0.000 0.000 0.315 196 I C -0.636 175.068 176.117 -0.688 0.000 1.154 196 I CA -0.654 60.212 61.300 -0.723 0.000 0.962 196 I CB 2.338 40.139 38.000 -0.331 0.000 1.265 196 I HN -0.134 nan 8.210 nan 0.000 0.463 197 S N 1.708 117.075 115.700 -0.556 0.000 2.542 197 S HA 0.931 5.401 4.470 0.000 0.000 0.293 197 S C -0.658 173.855 174.600 -0.145 0.000 1.089 197 S CA -0.555 57.517 58.200 -0.213 0.000 0.961 197 S CB 1.778 64.930 63.200 -0.080 0.000 1.062 197 S HN 1.215 nan 8.310 nan 0.000 0.483 198 A N 1.943 124.729 122.820 -0.058 0.000 2.355 198 A HA 0.743 5.063 4.320 0.000 0.000 0.317 198 A C -0.812 176.806 177.584 0.056 0.000 1.094 198 A CA -0.561 51.461 52.037 -0.025 0.000 0.764 198 A CB 0.976 19.953 19.000 -0.038 0.000 1.230 198 A HN 1.017 nan 8.150 nan 0.000 0.448 199 H N 1.883 120.922 119.070 -0.053 0.000 2.852 199 H HA 0.433 4.989 4.556 0.000 0.000 0.274 199 H C 0.755 176.066 175.328 -0.029 0.000 1.321 199 H CA 0.713 56.741 56.048 -0.034 0.000 1.582 199 H CB 0.577 30.322 29.762 -0.029 0.000 1.699 199 H HN 1.709 nan 8.280 nan 0.000 0.546 200 G N 4.282 112.968 108.800 -0.189 0.000 2.543 200 G HA2 -0.421 3.539 3.960 0.000 0.000 0.286 200 G HA3 -0.421 3.539 3.960 0.000 0.000 0.286 200 G C 0.940 175.810 174.900 -0.050 0.000 1.153 200 G CA 0.581 45.601 45.100 -0.134 0.000 0.968 200 G HN 0.483 nan 8.290 nan 0.000 0.544 201 K N 0.951 121.338 120.400 -0.021 0.000 2.217 201 K HA 0.216 4.536 4.320 0.000 0.000 0.202 201 K C 1.332 177.930 176.600 -0.004 0.000 1.051 201 K CA 1.250 57.530 56.287 -0.011 0.000 0.952 201 K CB -0.194 32.304 32.500 -0.003 0.000 0.736 201 K HN 0.456 nan 8.250 nan 0.000 0.453 202 T N 1.456 116.022 114.554 0.020 0.000 2.794 202 T HA 0.333 4.683 4.350 0.000 0.000 0.296 202 T C 0.025 174.715 174.700 -0.017 0.000 0.949 202 T CA -0.042 62.066 62.100 0.013 0.000 1.101 202 T CB 0.536 69.432 68.868 0.048 0.000 0.905 202 T HN -0.001 nan 8.240 nan 0.000 0.516 203 I N 3.200 123.736 120.570 -0.056 0.000 2.466 203 I HA 0.350 4.520 4.170 0.000 0.000 0.289 203 I C -0.527 175.501 176.117 -0.148 0.000 1.026 203 I CA -1.132 60.108 61.300 -0.099 0.000 1.078 203 I CB 2.143 40.089 38.000 -0.090 0.000 1.249 203 I HN 0.275 nan 8.210 nan 0.000 0.429 204 V N 7.057 126.833 119.914 -0.229 0.000 2.350 204 V HA 0.262 4.382 4.120 0.000 0.000 0.276 204 V C 0.120 176.033 176.094 -0.301 0.000 1.028 204 V CA -0.667 61.464 62.300 -0.281 0.000 0.860 204 V CB 1.571 33.125 31.823 -0.448 0.000 0.990 204 V HN 0.377 nan 8.190 nan 0.000 0.453 205 V N 6.181 125.993 119.914 -0.170 0.000 2.385 205 V HA 0.292 4.412 4.120 0.000 0.000 0.269 205 V C -0.149 175.947 176.094 0.003 0.000 1.043 205 V CA -0.559 61.656 62.300 -0.142 0.000 0.906 205 V CB 0.272 32.056 31.823 -0.066 0.000 0.995 205 V HN 0.682 nan 8.190 nan 0.000 0.467 206 Y N 3.397 123.710 120.300 0.022 0.000 2.411 206 Y HA 0.450 5.000 4.550 0.000 0.000 0.333 206 Y C 1.376 177.302 175.900 0.043 0.000 1.186 206 Y CA 0.580 58.713 58.100 0.054 0.000 1.381 206 Y CB 0.909 39.423 38.460 0.090 0.000 1.273 206 Y HN 0.956 nan 8.280 nan 0.000 0.546 207 G N 0.000 108.934 108.800 0.224 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 207 G CA 0.000 45.174 45.100 0.124 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925