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 2gt2_1_B DATA FIRST_RESID 5 DATA SEQUENCE RQEDFATVVR STPLVSLDFI VENSRGEFLL GKRTNRPAQG YWFVPGGRVQ DATA SEQUENCE KDETLEAAFE RLTMAELGLR LPITAGQFYG VWQHFYDDNF SGTDFTTHYV DATA SEQUENCE VLGFRFRVSE EELLLXXXXX XDYRWLTSDA LLASDNVHAN SRAYFLAEKR DATA SEQUENCE TGVPGL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.359 176.300 0.098 0.000 0.893 5 R CA 0.000 56.122 56.100 0.036 0.000 0.921 5 R CB 0.000 30.325 30.300 0.042 0.000 0.687 6 Q N 1.331 121.207 119.800 0.127 0.000 2.172 6 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 6 Q C 1.409 177.580 176.000 0.286 0.000 0.964 6 Q CA 2.008 57.959 55.803 0.246 0.000 0.855 6 Q CB 0.314 29.206 28.738 0.257 0.000 0.918 6 Q HN 0.635 nan 8.270 nan 0.000 0.444 7 E N 0.013 120.320 120.200 0.177 0.000 2.110 7 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 7 E C 0.873 177.551 176.600 0.129 0.000 0.988 7 E CA 1.470 57.953 56.400 0.138 0.000 0.804 7 E CB -0.029 29.721 29.700 0.084 0.000 0.745 7 E HN 0.243 nan 8.360 nan 0.000 0.458 8 D N 0.050 120.529 120.400 0.131 0.000 2.137 8 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 8 D C 1.563 177.957 176.300 0.157 0.000 0.970 8 D CA 0.619 54.685 54.000 0.110 0.000 0.837 8 D CB -0.397 40.457 40.800 0.091 0.000 0.981 8 D HN 0.190 nan 8.370 nan 0.000 0.475 9 F N 1.895 121.878 119.950 0.054 0.000 2.186 9 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 9 F C 2.179 178.110 175.800 0.219 0.000 1.090 9 F CA 1.015 59.032 58.000 0.028 0.000 1.307 9 F CB -0.330 38.570 39.000 -0.166 0.000 1.019 9 F HN -0.083 nan 8.300 nan 0.000 0.489 10 A N -0.554 122.515 122.820 0.414 0.000 1.883 10 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 10 A C 2.230 179.764 177.584 -0.084 0.000 1.186 10 A CA 2.487 54.744 52.037 0.366 0.000 0.624 10 A CB -1.453 17.745 19.000 0.329 0.000 0.822 10 A HN 0.409 nan 8.150 nan 0.000 0.444 11 T N -0.483 114.022 114.554 -0.083 0.000 2.788 11 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 11 T C 1.867 176.460 174.700 -0.178 0.000 1.044 11 T CA 1.449 63.451 62.100 -0.163 0.000 1.139 11 T CB -0.422 68.400 68.868 -0.077 0.000 0.867 11 T HN 0.156 nan 8.240 nan 0.000 0.454 12 V N 1.232 121.053 119.914 -0.154 0.000 2.261 12 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 12 V C 2.677 178.622 176.094 -0.249 0.000 1.047 12 V CA 1.457 63.646 62.300 -0.184 0.000 1.015 12 V CB -0.665 31.057 31.823 -0.168 0.000 0.642 12 V HN 0.316 nan 8.190 nan 0.000 0.446 13 V N -0.068 119.644 119.914 -0.336 0.000 2.343 13 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 13 V C 2.535 178.588 176.094 -0.068 0.000 1.051 13 V CA 2.370 64.556 62.300 -0.191 0.000 1.036 13 V CB -0.854 30.966 31.823 -0.004 0.000 0.654 13 V HN 0.484 nan 8.190 nan 0.000 0.451 14 R N -0.102 120.216 120.500 -0.304 0.000 2.127 14 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 14 R C 2.117 178.308 176.300 -0.181 0.000 1.134 14 R CA 1.886 57.717 56.100 -0.448 0.000 0.975 14 R CB -0.070 29.682 30.300 -0.914 0.000 0.865 14 R HN 0.532 nan 8.270 nan 0.000 0.447 15 S N -1.594 114.013 115.700 -0.154 0.000 2.497 15 S HA 0.083 4.553 4.470 -0.000 0.000 0.218 15 S C 0.337 174.910 174.600 -0.045 0.000 1.023 15 S CA 0.105 58.250 58.200 -0.091 0.000 0.913 15 S CB 1.119 64.260 63.200 -0.097 0.000 0.800 15 S HN 0.275 nan 8.310 nan 0.000 0.505 16 T N 2.451 116.971 114.554 -0.057 0.000 2.885 16 T HA 0.383 4.733 4.350 -0.000 0.000 0.322 16 T C -3.164 171.464 174.700 -0.119 0.000 1.387 16 T CA -1.665 60.400 62.100 -0.058 0.000 1.041 16 T CB 1.557 70.386 68.868 -0.065 0.000 1.287 16 T HN -0.220 nan 8.240 nan 0.000 0.491 17 P HA 0.254 nan 4.420 nan 0.000 0.268 17 P C -0.535 176.584 177.300 -0.302 0.000 1.204 17 P CA -0.166 62.647 63.100 -0.478 0.000 0.768 17 P CB 0.354 31.590 31.700 -0.774 0.000 0.842 18 L N 2.701 123.721 121.223 -0.339 0.000 2.395 18 L HA 0.300 4.640 4.340 -0.000 0.000 0.269 18 L C 0.462 177.280 176.870 -0.087 0.000 1.133 18 L CA -0.852 53.858 54.840 -0.217 0.000 0.812 18 L CB 0.723 42.557 42.059 -0.375 0.000 1.125 18 L HN 0.119 nan 8.230 nan 0.000 0.452 19 V N 1.664 121.590 119.914 0.019 0.000 2.398 19 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 19 V C 0.078 176.264 176.094 0.154 0.000 1.026 19 V CA -0.288 62.063 62.300 0.085 0.000 0.868 19 V CB 1.444 33.310 31.823 0.073 0.000 0.982 19 V HN 0.957 nan 8.190 nan 0.000 0.443 20 S N 5.305 121.119 115.700 0.189 0.000 2.661 20 S HA 0.855 5.325 4.470 -0.000 0.000 0.285 20 S C -1.131 173.549 174.600 0.133 0.000 1.138 20 S CA -0.987 57.310 58.200 0.160 0.000 0.855 20 S CB 1.879 65.184 63.200 0.176 0.000 1.136 20 S HN 0.432 nan 8.310 nan 0.000 0.484 21 L N 1.190 122.437 121.223 0.041 0.000 2.341 21 L HA 0.658 4.998 4.340 -0.000 0.000 0.278 21 L C -1.166 175.500 176.870 -0.340 0.000 1.005 21 L CA -0.797 54.042 54.840 -0.002 0.000 0.818 21 L CB 1.580 43.655 42.059 0.026 0.000 1.259 21 L HN 0.574 nan 8.230 nan 0.000 0.418 22 D N 1.799 122.049 120.400 -0.250 0.000 2.248 22 D HA 0.547 5.187 4.640 -0.000 0.000 0.246 22 D C -1.069 175.005 176.300 -0.376 0.000 1.027 22 D CA -0.023 53.768 54.000 -0.349 0.000 0.853 22 D CB 1.925 42.664 40.800 -0.101 0.000 1.243 22 D HN 0.045 nan 8.370 nan 0.000 0.462 23 F N 1.665 121.591 119.950 -0.040 0.000 2.426 23 F HA 0.412 4.939 4.527 -0.000 0.000 0.348 23 F C 0.211 175.821 175.800 -0.318 0.000 1.124 23 F CA -1.021 56.900 58.000 -0.133 0.000 1.008 23 F CB 0.727 39.706 39.000 -0.036 0.000 1.139 23 F HN 0.082 nan 8.300 nan 0.000 0.452 24 I N 4.627 125.022 120.570 -0.291 0.000 2.269 24 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 24 I C -0.424 175.535 176.117 -0.263 0.000 1.106 24 I CA -0.243 60.863 61.300 -0.324 0.000 1.248 24 I CB 0.495 38.095 38.000 -0.667 0.000 1.444 24 I HN 0.200 nan 8.210 nan 0.000 0.497 25 V N 6.047 125.928 119.914 -0.054 0.000 2.347 25 V HA 0.386 4.506 4.120 -0.000 0.000 0.280 25 V C 0.168 176.394 176.094 0.221 0.000 1.021 25 V CA -0.770 61.475 62.300 -0.091 0.000 0.847 25 V CB 1.345 33.150 31.823 -0.029 0.000 0.990 25 V HN 0.625 nan 8.190 nan 0.000 0.444 26 E N 4.053 124.298 120.200 0.075 0.000 2.204 26 E HA 0.411 4.761 4.350 -0.000 0.000 0.276 26 E C -0.376 176.183 176.600 -0.068 0.000 0.974 26 E CA -0.647 55.646 56.400 -0.177 0.000 0.815 26 E CB 1.400 30.895 29.700 -0.343 0.000 1.119 26 E HN 0.875 nan 8.360 nan 0.000 0.393 27 N N 0.728 119.288 118.700 -0.233 0.000 2.593 27 N HA 0.037 4.777 4.740 -0.000 0.000 0.304 27 N C 0.591 175.927 175.510 -0.289 0.000 1.296 27 N CA -0.059 52.754 53.050 -0.394 0.000 0.950 27 N CB 0.129 38.046 38.487 -0.950 0.000 1.127 27 N HN 0.342 nan 8.380 nan 0.000 0.587 28 S N -1.690 113.841 115.700 -0.282 0.000 2.522 28 S HA 0.052 4.522 4.470 -0.000 0.000 0.227 28 S C 1.130 175.620 174.600 -0.182 0.000 0.986 28 S CA 0.143 58.229 58.200 -0.190 0.000 0.929 28 S CB -0.330 62.773 63.200 -0.161 0.000 0.769 28 S HN 0.525 nan 8.310 nan 0.000 0.529 29 R N 0.682 121.041 120.500 -0.235 0.000 2.334 29 R HA 0.256 4.596 4.340 -0.000 0.000 0.216 29 R C 1.346 177.548 176.300 -0.163 0.000 0.905 29 R CA 0.412 56.403 56.100 -0.183 0.000 1.064 29 R CB -0.101 30.081 30.300 -0.197 0.000 1.046 29 R HN 0.566 nan 8.270 nan 0.000 0.508 30 G N 1.907 110.580 108.800 -0.212 0.000 2.153 30 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 30 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 30 G C -0.166 174.536 174.900 -0.330 0.000 0.994 30 G CA 0.316 45.274 45.100 -0.236 0.000 0.698 30 G HN 0.401 nan 8.290 nan 0.000 0.521 31 E N -1.210 118.812 120.200 -0.298 0.000 2.250 31 E HA 0.729 5.079 4.350 -0.000 0.000 0.265 31 E C -0.501 175.991 176.600 -0.179 0.000 1.033 31 E CA -0.739 55.588 56.400 -0.122 0.000 0.888 31 E CB 0.855 30.606 29.700 0.085 0.000 1.151 31 E HN 0.169 nan 8.360 nan 0.000 0.412 32 F N 0.854 120.966 119.950 0.271 0.000 2.532 32 F HA 0.303 4.830 4.527 -0.000 0.000 0.321 32 F C -0.402 175.421 175.800 0.038 0.000 1.089 32 F CA -1.122 57.014 58.000 0.226 0.000 0.926 32 F CB 1.039 40.085 39.000 0.076 0.000 1.168 32 F HN 0.220 nan 8.300 nan 0.000 0.459 33 L N 4.190 125.368 121.223 -0.076 0.000 2.367 33 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 33 L C -1.083 175.696 176.870 -0.152 0.000 1.129 33 L CA 0.103 54.574 54.840 -0.615 0.000 0.839 33 L CB 0.223 41.744 42.059 -0.897 0.000 1.133 33 L HN 0.494 nan 8.230 nan 0.000 0.453 34 L N 4.341 125.500 121.223 -0.107 0.000 2.388 34 L HA 0.796 5.136 4.340 -0.000 0.000 0.264 34 L C 0.069 177.044 176.870 0.174 0.000 0.998 34 L CA -0.660 54.239 54.840 0.099 0.000 0.817 34 L CB 2.140 44.296 42.059 0.161 0.000 1.338 34 L HN 0.721 nan 8.230 nan 0.000 0.414 35 G N 0.698 109.531 108.800 0.055 0.000 2.524 35 G HA2 0.473 4.433 3.960 -0.000 0.000 0.310 35 G HA3 0.473 4.433 3.960 -0.000 0.000 0.310 35 G C -1.548 173.033 174.900 -0.532 0.000 1.279 35 G CA -0.563 44.296 45.100 -0.403 0.000 0.974 35 G HN 0.496 nan 8.290 nan 0.000 0.484 36 K N 1.305 120.980 120.400 -1.208 0.000 2.297 36 K HA 0.250 4.570 4.320 -0.000 0.000 0.286 36 K C 0.191 176.379 176.600 -0.686 0.000 1.053 36 K CA -0.404 55.017 56.287 -1.443 0.000 0.940 36 K CB 0.519 31.963 32.500 -1.760 0.000 1.019 36 K HN 0.375 nan 8.250 nan 0.000 0.475 37 R N 2.841 123.056 120.500 -0.475 0.000 2.248 37 R HA 0.027 4.367 4.340 -0.000 0.000 0.328 37 R C 0.967 177.114 176.300 -0.255 0.000 1.067 37 R CA 0.021 55.940 56.100 -0.301 0.000 0.924 37 R CB 0.770 30.930 30.300 -0.233 0.000 1.013 37 R HN 0.842 nan 8.270 nan 0.000 0.454 38 T N -1.032 113.395 114.554 -0.213 0.000 3.043 38 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 38 T C 0.762 175.398 174.700 -0.107 0.000 1.094 38 T CA 0.305 62.312 62.100 -0.156 0.000 1.127 38 T CB -0.011 68.780 68.868 -0.128 0.000 0.905 38 T HN 0.586 nan 8.240 nan 0.000 0.490 39 N N 0.446 119.085 118.700 -0.102 0.000 2.577 39 N HA 0.379 5.119 4.740 -0.000 0.000 0.285 39 N C -0.997 174.466 175.510 -0.078 0.000 1.309 39 N CA -1.028 51.984 53.050 -0.063 0.000 0.798 39 N CB 1.589 40.063 38.487 -0.022 0.000 1.463 39 N HN 0.061 nan 8.380 nan 0.000 0.518 40 R N 0.075 120.544 120.500 -0.051 0.000 2.694 40 R HA 0.258 4.598 4.340 -0.000 0.000 0.268 40 R C -1.893 174.356 176.300 -0.085 0.000 1.061 40 R CA -0.902 55.150 56.100 -0.080 0.000 1.133 40 R CB 0.065 30.320 30.300 -0.075 0.000 1.020 40 R HN 0.487 nan 8.270 nan 0.000 0.475 41 P HA 0.040 nan 4.420 nan 0.000 0.276 41 P C -0.706 176.344 177.300 -0.416 0.000 1.261 41 P CA -0.106 62.795 63.100 -0.331 0.000 0.800 41 P CB 0.681 32.041 31.700 -0.568 0.000 1.066 42 A N -0.504 122.177 122.820 -0.232 0.000 2.610 42 A HA -0.241 4.079 4.320 -0.000 0.000 0.299 42 A C 0.568 178.202 177.584 0.083 0.000 1.487 42 A CA 0.774 52.795 52.037 -0.026 0.000 0.743 42 A CB -2.580 16.253 19.000 -0.279 0.000 1.070 42 A HN 0.674 nan 8.150 nan 0.000 0.439 43 Q N -0.793 119.042 119.800 0.057 0.000 2.330 43 Q HA 0.375 4.715 4.340 -0.000 0.000 0.279 43 Q C 1.568 177.596 176.000 0.046 0.000 1.024 43 Q CA 1.453 57.263 55.803 0.011 0.000 0.900 43 Q CB 0.134 28.866 28.738 -0.011 0.000 1.221 43 Q HN 1.993 nan 8.270 nan 0.000 0.396 44 G N 2.404 111.167 108.800 -0.062 0.000 2.234 44 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 44 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 44 G C -0.424 174.375 174.900 -0.167 0.000 0.987 44 G CA 0.291 45.309 45.100 -0.137 0.000 0.625 44 G HN 0.635 nan 8.290 nan 0.000 0.532 45 Y N -0.711 119.587 120.300 -0.004 0.000 2.300 45 Y HA 0.554 5.103 4.550 -0.000 0.000 0.328 45 Y C 0.568 176.489 175.900 0.035 0.000 1.270 45 Y CA -0.516 57.663 58.100 0.132 0.000 1.352 45 Y CB 0.547 39.180 38.460 0.288 0.000 1.286 45 Y HN 0.172 nan 8.280 nan 0.000 0.536 46 W N 2.788 124.245 121.300 0.261 0.000 2.417 46 W HA 0.489 5.149 4.660 -0.000 0.000 0.317 46 W C -1.052 175.594 176.519 0.212 0.000 1.121 46 W CA -0.532 56.903 57.345 0.150 0.000 1.208 46 W CB 0.706 30.194 29.460 0.046 0.000 1.253 46 W HN 0.197 nan 8.180 nan 0.000 0.533 47 F N 2.447 122.490 119.950 0.154 0.000 2.599 47 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 47 F C 0.211 176.052 175.800 0.068 0.000 1.076 47 F CA -1.390 56.660 58.000 0.083 0.000 0.937 47 F CB 1.196 40.179 39.000 -0.029 0.000 1.282 47 F HN 0.138 nan 8.300 nan 0.000 0.460 48 V N 2.294 122.218 119.914 0.017 0.000 2.872 48 V HA 0.332 4.452 4.120 -0.000 0.000 0.307 48 V C -2.583 173.633 176.094 0.204 0.000 1.072 48 V CA -1.272 61.084 62.300 0.094 0.000 1.148 48 V CB -0.213 31.607 31.823 -0.006 0.000 0.954 48 V HN 0.573 nan 8.190 nan 0.000 0.490 49 P HA 0.614 nan 4.420 nan 0.000 0.272 49 P C 0.297 177.644 177.300 0.078 0.000 1.223 49 P CA 0.751 63.968 63.100 0.195 0.000 0.784 49 P CB 0.924 32.817 31.700 0.323 0.000 0.923 50 G N -0.800 107.998 108.800 -0.003 0.000 2.317 50 G HA2 0.565 4.525 3.960 -0.000 0.000 0.293 50 G HA3 0.565 4.525 3.960 -0.000 0.000 0.293 50 G C -1.283 173.541 174.900 -0.127 0.000 1.287 50 G CA 0.019 44.961 45.100 -0.265 0.000 0.850 50 G HN 0.771 nan 8.290 nan 0.000 0.515 51 G N -1.175 107.541 108.800 -0.141 0.000 2.368 51 G HA2 0.687 4.647 3.960 -0.000 0.000 0.293 51 G HA3 0.687 4.647 3.960 -0.000 0.000 0.293 51 G C -0.710 174.198 174.900 0.013 0.000 1.467 51 G CA -0.060 45.013 45.100 -0.044 0.000 0.804 51 G HN 1.288 nan 8.290 nan 0.000 0.535 52 R N -0.574 119.966 120.500 0.067 0.000 2.531 52 R HA 0.681 5.021 4.340 -0.000 0.000 0.273 52 R C -0.457 175.889 176.300 0.078 0.000 1.070 52 R CA -0.661 55.507 56.100 0.114 0.000 1.112 52 R CB 1.295 31.696 30.300 0.168 0.000 1.049 52 R HN 0.250 nan 8.270 nan 0.000 0.508 53 V N 3.054 123.024 119.914 0.093 0.000 2.530 53 V HA 0.077 4.197 4.120 -0.000 0.000 0.282 53 V C 0.382 176.513 176.094 0.062 0.000 1.048 53 V CA -0.330 62.020 62.300 0.083 0.000 0.997 53 V CB 1.052 32.936 31.823 0.101 0.000 0.987 53 V HN 0.757 nan 8.190 nan 0.000 0.477 54 Q N 2.164 121.991 119.800 0.045 0.000 2.260 54 Q HA 0.347 4.687 4.340 -0.000 0.000 0.238 54 Q C -0.142 175.877 176.000 0.032 0.000 0.948 54 Q CA -0.937 54.883 55.803 0.028 0.000 0.895 54 Q CB 0.944 29.686 28.738 0.007 0.000 1.218 54 Q HN 0.538 nan 8.270 nan 0.000 0.470 55 K N 1.631 122.048 120.400 0.027 0.000 2.472 55 K HA -0.132 4.188 4.320 -0.000 0.000 0.280 55 K C -0.635 175.978 176.600 0.021 0.000 1.028 55 K CA 0.719 57.022 56.287 0.026 0.000 1.045 55 K CB -0.004 32.510 32.500 0.023 0.000 0.902 55 K HN 0.548 nan 8.250 nan 0.000 0.478 56 D N 1.264 121.678 120.400 0.023 0.000 3.079 56 D HA -0.217 4.423 4.640 -0.000 0.000 0.214 56 D C -0.666 175.648 176.300 0.023 0.000 1.145 56 D CA 1.204 55.216 54.000 0.020 0.000 0.958 56 D CB -0.881 39.928 40.800 0.015 0.000 1.117 56 D HN 0.817 nan 8.370 nan 0.000 0.416 57 E N 0.939 121.157 120.200 0.030 0.000 2.227 57 E HA 0.349 4.699 4.350 -0.000 0.000 0.282 57 E C 0.369 176.996 176.600 0.044 0.000 1.015 57 E CA -0.382 56.039 56.400 0.035 0.000 0.823 57 E CB 0.903 30.626 29.700 0.038 0.000 1.081 57 E HN 0.185 nan 8.360 nan 0.000 0.396 58 T N 1.446 116.025 114.554 0.042 0.000 2.860 58 T HA 0.122 4.472 4.350 -0.000 0.000 0.299 58 T C 1.551 176.294 174.700 0.071 0.000 1.045 58 T CA -0.562 61.566 62.100 0.047 0.000 1.071 58 T CB 0.654 69.542 68.868 0.032 0.000 0.985 58 T HN 0.573 nan 8.240 nan 0.000 0.537 59 L N 0.439 121.711 121.223 0.082 0.000 2.131 59 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 59 L C 2.848 179.788 176.870 0.116 0.000 1.092 59 L CA 1.421 56.336 54.840 0.125 0.000 0.759 59 L CB -0.675 41.470 42.059 0.143 0.000 0.903 59 L HN 0.727 nan 8.230 nan 0.000 0.435 60 E N 0.504 120.737 120.200 0.054 0.000 2.031 60 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 60 E C 2.324 178.966 176.600 0.071 0.000 0.994 60 E CA 1.516 57.926 56.400 0.017 0.000 0.800 60 E CB -0.341 29.349 29.700 -0.016 0.000 0.752 60 E HN 0.443 nan 8.360 nan 0.000 0.447 61 A N 0.979 123.837 122.820 0.063 0.000 1.898 61 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 61 A C 2.372 180.011 177.584 0.092 0.000 1.181 61 A CA 1.745 53.821 52.037 0.063 0.000 0.620 61 A CB -0.901 18.124 19.000 0.042 0.000 0.819 61 A HN 0.278 nan 8.150 nan 0.000 0.442 62 A N -1.089 121.798 122.820 0.112 0.000 1.908 62 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 62 A C 2.055 179.744 177.584 0.176 0.000 1.181 62 A CA 1.723 53.837 52.037 0.128 0.000 0.627 62 A CB -0.771 18.311 19.000 0.136 0.000 0.818 62 A HN 0.629 nan 8.150 nan 0.000 0.445 63 F N 0.829 120.812 119.950 0.054 0.000 2.102 63 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 63 F C 2.326 178.113 175.800 -0.021 0.000 1.105 63 F CA 2.251 60.276 58.000 0.042 0.000 1.239 63 F CB -0.237 38.683 39.000 -0.134 0.000 0.991 63 F HN 0.371 nan 8.300 nan 0.000 0.474 64 E N -0.326 120.005 120.200 0.217 0.000 2.072 64 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 64 E C 2.328 178.942 176.600 0.023 0.000 0.985 64 E CA 1.117 57.571 56.400 0.090 0.000 0.801 64 E CB -0.311 29.428 29.700 0.065 0.000 0.750 64 E HN 0.386 nan 8.360 nan 0.000 0.452 65 R N 0.950 121.477 120.500 0.044 0.000 2.075 65 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 65 R C 2.239 178.561 176.300 0.037 0.000 1.126 65 R CA 0.950 57.069 56.100 0.033 0.000 0.963 65 R CB -0.079 30.245 30.300 0.039 0.000 0.858 65 R HN 0.147 nan 8.270 nan 0.000 0.435 66 L N 0.315 121.579 121.223 0.069 0.000 2.131 66 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 66 L C 2.597 179.546 176.870 0.132 0.000 1.087 66 L CA 1.515 56.444 54.840 0.149 0.000 0.767 66 L CB -0.415 41.801 42.059 0.261 0.000 0.917 66 L HN 0.413 nan 8.230 nan 0.000 0.441 67 T N -2.274 112.201 114.554 -0.131 0.000 2.777 67 T HA -0.296 4.054 4.350 -0.000 0.000 0.266 67 T C 1.819 176.455 174.700 -0.106 0.000 1.040 67 T CA 1.413 63.332 62.100 -0.302 0.000 1.141 67 T CB -0.394 68.139 68.868 -0.559 0.000 0.868 67 T HN 0.274 nan 8.240 nan 0.000 0.444 68 M N 1.754 121.313 119.600 -0.068 0.000 2.065 68 M HA -0.016 4.464 4.480 -0.000 0.000 0.259 68 M C 2.577 178.873 176.300 -0.006 0.000 1.069 68 M CA 2.183 57.464 55.300 -0.032 0.000 1.110 68 M CB -0.571 32.017 32.600 -0.020 0.000 1.328 68 M HN 0.371 nan 8.290 nan 0.000 0.405 69 A N 0.322 123.152 122.820 0.018 0.000 1.858 69 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 69 A C 1.976 179.596 177.584 0.060 0.000 1.190 69 A CA 1.841 53.899 52.037 0.035 0.000 0.617 69 A CB -0.769 18.257 19.000 0.042 0.000 0.827 69 A HN 0.659 nan 8.150 nan 0.000 0.443 70 E N -0.272 119.991 120.200 0.105 0.000 2.112 70 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 70 E C 1.862 178.524 176.600 0.103 0.000 0.979 70 E CA 0.891 57.396 56.400 0.175 0.000 0.814 70 E CB -0.162 29.700 29.700 0.270 0.000 0.762 70 E HN 0.667 nan 8.360 nan 0.000 0.460 71 L N -0.866 120.381 121.223 0.041 0.000 2.556 71 L HA 0.276 4.616 4.340 -0.000 0.000 0.226 71 L C 1.284 178.123 176.870 -0.052 0.000 1.089 71 L CA 0.351 55.183 54.840 -0.013 0.000 0.864 71 L CB 0.147 42.226 42.059 0.033 0.000 1.067 71 L HN 0.147 nan 8.230 nan 0.000 0.477 72 G N 1.838 110.612 108.800 -0.043 0.000 2.176 72 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 72 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 72 G C -0.360 174.523 174.900 -0.028 0.000 1.024 72 G CA 0.547 45.624 45.100 -0.039 0.000 0.755 72 G HN 0.239 nan 8.290 nan 0.000 0.507 73 L N -0.459 120.744 121.223 -0.033 0.000 2.596 73 L HA 0.619 4.959 4.340 -0.000 0.000 0.265 73 L C 0.129 176.956 176.870 -0.071 0.000 0.962 73 L CA -0.911 53.907 54.840 -0.038 0.000 0.891 73 L CB 1.335 43.383 42.059 -0.018 0.000 1.248 73 L HN 0.247 nan 8.230 nan 0.000 0.410 74 R N 5.318 125.783 120.500 -0.059 0.000 2.296 74 R HA 0.551 4.891 4.340 -0.000 0.000 0.323 74 R C -1.548 174.706 176.300 -0.078 0.000 1.067 74 R CA -0.147 55.913 56.100 -0.066 0.000 0.946 74 R CB 0.251 30.529 30.300 -0.037 0.000 0.991 74 R HN 0.757 nan 8.270 nan 0.000 0.448 75 L N 7.051 128.211 121.223 -0.105 0.000 2.342 75 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 75 L C -2.076 174.815 176.870 0.033 0.000 1.008 75 L CA -2.542 52.243 54.840 -0.092 0.000 0.818 75 L CB 2.312 44.229 42.059 -0.236 0.000 1.296 75 L HN 0.606 nan 8.230 nan 0.000 0.427 76 P HA 0.192 nan 4.420 nan 0.000 0.279 76 P C 0.787 177.768 177.300 -0.532 0.000 1.252 76 P CA -0.437 62.573 63.100 -0.149 0.000 0.811 76 P CB 1.505 33.120 31.700 -0.141 0.000 1.035 77 I N 1.269 121.336 120.570 -0.837 0.000 2.423 77 I HA -0.253 3.916 4.170 -0.000 0.000 0.254 77 I C 1.749 177.369 176.117 -0.829 0.000 1.151 77 I CA 2.146 62.523 61.300 -1.538 0.000 1.421 77 I CB -0.257 37.210 38.000 -0.888 0.000 1.079 77 I HN 0.410 nan 8.210 nan 0.000 0.431 78 T N -1.523 112.774 114.554 -0.428 0.000 3.007 78 T HA 0.042 4.392 4.350 -0.000 0.000 0.270 78 T C 1.782 176.388 174.700 -0.156 0.000 1.107 78 T CA 0.722 62.699 62.100 -0.206 0.000 1.118 78 T CB -0.398 68.392 68.868 -0.130 0.000 0.889 78 T HN 0.379 nan 8.240 nan 0.000 0.506 79 A N 1.524 124.202 122.820 -0.237 0.000 2.066 79 A HA 0.486 4.806 4.320 -0.000 0.000 0.218 79 A C 1.573 179.124 177.584 -0.055 0.000 1.157 79 A CA 0.525 52.470 52.037 -0.153 0.000 0.670 79 A CB -0.852 18.019 19.000 -0.215 0.000 0.804 79 A HN 0.640 nan 8.150 nan 0.000 0.453 80 G N -0.468 108.294 108.800 -0.064 0.000 2.356 80 G HA2 0.451 4.411 3.960 -0.000 0.000 0.298 80 G HA3 0.451 4.411 3.960 -0.000 0.000 0.298 80 G C -0.327 174.877 174.900 0.507 0.000 1.145 80 G CA -0.389 44.957 45.100 0.411 0.000 0.850 80 G HN 0.392 nan 8.290 nan 0.000 0.487 81 Q N 2.264 122.397 119.800 0.556 0.000 2.314 81 Q HA 0.220 4.559 4.340 -0.000 0.000 0.257 81 Q C -0.734 175.575 176.000 0.515 0.000 0.975 81 Q CA -0.790 55.283 55.803 0.451 0.000 0.933 81 Q CB 0.563 29.501 28.738 0.334 0.000 1.195 81 Q HN 0.393 nan 8.270 nan 0.000 0.426 82 F N 4.574 124.681 119.950 0.262 0.000 2.602 82 F HA -0.071 4.456 4.527 -0.000 0.000 0.385 82 F C -0.729 175.112 175.800 0.068 0.000 1.063 82 F CA 0.505 58.471 58.000 -0.057 0.000 1.233 82 F CB 0.331 39.288 39.000 -0.071 0.000 1.067 82 F HN 0.637 nan 8.300 nan 0.000 0.564 83 Y N 5.247 125.051 120.300 -0.825 0.000 2.734 83 Y HA 0.450 5.000 4.550 -0.000 0.000 0.278 83 Y C 0.468 176.066 175.900 -0.504 0.000 1.108 83 Y CA 0.139 57.953 58.100 -0.476 0.000 1.211 83 Y CB 0.027 38.344 38.460 -0.239 0.000 1.182 83 Y HN 0.918 nan 8.280 nan 0.000 0.547 84 G N 0.024 107.980 108.800 -1.408 0.000 2.746 84 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.685 84 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.685 84 G C -1.503 173.130 174.900 -0.446 0.000 1.350 84 G CA -0.615 43.958 45.100 -0.878 0.000 0.837 84 G HN 0.207 nan 8.290 nan 0.000 0.564 85 V N 0.797 120.587 119.914 -0.207 0.000 2.350 85 V HA 0.647 4.767 4.120 -0.000 0.000 0.276 85 V C -0.054 175.951 176.094 -0.147 0.000 1.028 85 V CA -0.182 62.130 62.300 0.019 0.000 0.860 85 V CB 0.762 32.645 31.823 0.100 0.000 0.990 85 V HN 0.632 nan 8.190 nan 0.000 0.453 86 W N 2.696 123.980 121.300 -0.027 0.000 2.655 86 W HA 0.740 5.400 4.660 -0.000 0.000 0.358 86 W C -0.134 176.298 176.519 -0.144 0.000 1.100 86 W CA -0.746 56.563 57.345 -0.059 0.000 1.195 86 W CB 1.146 30.596 29.460 -0.017 0.000 1.403 86 W HN 0.382 nan 8.180 nan 0.000 0.589 87 Q N 1.104 120.973 119.800 0.115 0.000 2.275 87 Q HA 0.352 4.692 4.340 -0.000 0.000 0.266 87 Q C -1.378 174.583 176.000 -0.065 0.000 1.002 87 Q CA -0.668 55.099 55.803 -0.059 0.000 0.761 87 Q CB 2.157 30.923 28.738 0.047 0.000 1.255 87 Q HN 0.528 nan 8.270 nan 0.000 0.446 88 H N 1.863 120.790 119.070 -0.239 0.000 2.489 88 H HA 0.496 5.052 4.556 -0.000 0.000 0.343 88 H C -1.187 173.851 175.328 -0.484 0.000 1.086 88 H CA -0.812 55.085 56.048 -0.252 0.000 1.198 88 H CB 1.269 31.016 29.762 -0.025 0.000 1.490 88 H HN 0.434 nan 8.280 nan 0.000 0.504 89 F N 2.739 122.630 119.950 -0.099 0.000 2.499 89 F HA 0.312 4.839 4.527 -0.000 0.000 0.333 89 F C -0.877 174.755 175.800 -0.280 0.000 1.138 89 F CA -0.783 57.159 58.000 -0.096 0.000 0.945 89 F CB 0.880 39.823 39.000 -0.096 0.000 1.181 89 F HN 0.453 nan 8.300 nan 0.000 0.435 90 Y N 1.425 121.891 120.300 0.275 0.000 2.429 90 Y HA 0.312 4.862 4.550 -0.000 0.000 0.342 90 Y C 0.779 176.757 175.900 0.130 0.000 1.004 90 Y CA -0.925 57.276 58.100 0.169 0.000 1.075 90 Y CB 1.246 39.777 38.460 0.118 0.000 1.214 90 Y HN 0.473 nan 8.280 nan 0.000 0.455 91 D N 0.297 120.840 120.400 0.238 0.000 2.317 91 D HA -0.065 4.575 4.640 -0.000 0.000 0.211 91 D C 0.149 176.497 176.300 0.080 0.000 0.966 91 D CA 1.154 55.234 54.000 0.134 0.000 0.876 91 D CB 0.063 40.919 40.800 0.094 0.000 0.927 91 D HN 0.669 nan 8.370 nan 0.000 0.519 92 D N -0.436 120.012 120.400 0.079 0.000 2.650 92 D HA 0.228 4.868 4.640 -0.000 0.000 0.255 92 D C 0.062 176.303 176.300 -0.098 0.000 1.135 92 D CA -0.707 53.260 54.000 -0.056 0.000 1.099 92 D CB 0.941 41.705 40.800 -0.061 0.000 1.273 92 D HN 0.067 nan 8.370 nan 0.000 0.628 93 N N -1.911 116.635 118.700 -0.256 0.000 2.853 93 N HA 0.099 4.839 4.740 -0.000 0.000 0.258 93 N C 0.728 176.106 175.510 -0.219 0.000 1.444 93 N CA -0.741 52.169 53.050 -0.233 0.000 0.837 93 N CB 0.969 39.157 38.487 -0.498 0.000 1.489 93 N HN 0.384 nan 8.380 nan 0.000 0.529 94 F N 0.294 120.191 119.950 -0.088 0.000 2.236 94 F HA -0.091 4.436 4.527 -0.000 0.000 0.302 94 F C 2.028 177.803 175.800 -0.041 0.000 1.073 94 F CA 1.575 59.561 58.000 -0.024 0.000 1.336 94 F CB -0.804 38.259 39.000 0.105 0.000 1.040 94 F HN 0.508 nan 8.300 nan 0.000 0.507 95 S N -1.220 113.851 115.700 -1.049 0.000 2.524 95 S HA 0.608 5.078 4.470 -0.000 0.000 0.216 95 S C 1.037 175.387 174.600 -0.417 0.000 0.987 95 S CA 0.131 57.895 58.200 -0.727 0.000 0.909 95 S CB -0.036 62.631 63.200 -0.889 0.000 0.781 95 S HN 0.966 nan 8.310 nan 0.000 0.521 96 G N 0.963 109.504 108.800 -0.432 0.000 2.470 96 G HA2 0.210 4.170 3.960 -0.000 0.000 0.145 96 G HA3 0.210 4.170 3.960 -0.000 0.000 0.145 96 G C -0.022 174.690 174.900 -0.313 0.000 1.223 96 G CA 0.166 45.092 45.100 -0.290 0.000 1.058 96 G HN 0.707 nan 8.290 nan 0.000 0.469 97 T N -2.000 112.412 114.554 -0.237 0.000 3.200 97 T HA 0.359 4.709 4.350 -0.000 0.000 0.284 97 T C 0.282 174.895 174.700 -0.145 0.000 1.009 97 T CA 0.896 62.892 62.100 -0.173 0.000 0.907 97 T CB 0.714 69.530 68.868 -0.087 0.000 1.120 97 T HN 0.190 nan 8.240 nan 0.000 0.534 98 D N 1.525 121.808 120.400 -0.195 0.000 2.323 98 D HA 0.232 4.872 4.640 -0.000 0.000 0.209 98 D C 0.286 176.663 176.300 0.129 0.000 0.973 98 D CA 0.581 54.574 54.000 -0.012 0.000 0.874 98 D CB 0.153 41.018 40.800 0.107 0.000 0.930 98 D HN 0.694 nan 8.370 nan 0.000 0.521 99 F N -1.839 118.092 119.950 -0.032 0.000 2.713 99 F HA 0.428 4.955 4.527 -0.000 0.000 0.311 99 F C -0.194 175.614 175.800 0.013 0.000 1.141 99 F CA -1.518 56.475 58.000 -0.011 0.000 0.939 99 F CB 0.543 39.530 39.000 -0.022 0.000 1.325 99 F HN -0.293 nan 8.300 nan 0.000 0.453 100 T N -1.257 113.453 114.554 0.260 0.000 2.849 100 T HA 0.680 5.030 4.350 -0.000 0.000 0.284 100 T C -0.362 174.493 174.700 0.258 0.000 1.004 100 T CA -0.407 61.815 62.100 0.202 0.000 1.021 100 T CB 1.431 70.422 68.868 0.205 0.000 1.013 100 T HN 0.768 nan 8.240 nan 0.000 0.527 101 T N 1.159 115.867 114.554 0.258 0.000 2.841 101 T HA 0.415 4.765 4.350 -0.000 0.000 0.283 101 T C -1.036 173.850 174.700 0.309 0.000 1.000 101 T CA -0.613 61.628 62.100 0.235 0.000 0.977 101 T CB 0.817 69.813 68.868 0.214 0.000 0.979 101 T HN 0.874 nan 8.240 nan 0.000 0.446 102 H N 2.042 121.114 119.070 0.004 0.000 2.727 102 H HA 0.442 4.998 4.556 -0.000 0.000 0.330 102 H C -1.572 173.620 175.328 -0.228 0.000 0.986 102 H CA -0.837 55.179 56.048 -0.055 0.000 1.251 102 H CB 0.770 30.565 29.762 0.055 0.000 1.493 102 H HN 0.569 nan 8.280 nan 0.000 0.515 103 Y N 3.684 124.027 120.300 0.073 0.000 2.341 103 Y HA 0.296 4.846 4.550 -0.000 0.000 0.337 103 Y C -0.223 175.588 175.900 -0.149 0.000 1.014 103 Y CA -0.751 57.319 58.100 -0.050 0.000 1.111 103 Y CB 1.925 40.414 38.460 0.049 0.000 1.194 103 Y HN 0.335 nan 8.280 nan 0.000 0.462 104 V N 5.126 125.021 119.914 -0.032 0.000 2.370 104 V HA 0.398 4.517 4.120 -0.000 0.000 0.279 104 V C -0.563 175.577 176.094 0.077 0.000 1.029 104 V CA -0.770 61.531 62.300 0.002 0.000 0.870 104 V CB 1.152 32.959 31.823 -0.026 0.000 0.984 104 V HN 0.500 nan 8.190 nan 0.000 0.451 105 V N 6.576 126.535 119.914 0.075 0.000 2.448 105 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 105 V C -0.156 176.077 176.094 0.230 0.000 1.025 105 V CA -0.606 61.763 62.300 0.115 0.000 0.859 105 V CB 1.816 33.618 31.823 -0.035 0.000 0.988 105 V HN 0.639 nan 8.190 nan 0.000 0.431 106 L N 4.875 126.258 121.223 0.267 0.000 2.268 106 L HA 0.566 4.906 4.340 -0.000 0.000 0.289 106 L C 0.995 178.001 176.870 0.225 0.000 1.064 106 L CA -0.129 54.918 54.840 0.346 0.000 0.824 106 L CB 0.806 43.187 42.059 0.536 0.000 1.202 106 L HN 0.778 nan 8.230 nan 0.000 0.433 107 G N 2.719 111.536 108.800 0.028 0.000 2.415 107 G HA2 0.561 4.521 3.960 -0.000 0.000 0.269 107 G HA3 0.561 4.521 3.960 -0.000 0.000 0.269 107 G C -1.046 173.711 174.900 -0.237 0.000 1.209 107 G CA -0.160 44.888 45.100 -0.087 0.000 0.835 107 G HN 0.334 nan 8.290 nan 0.000 0.534 108 F N -0.176 119.911 119.950 0.229 0.000 2.569 108 F HA 0.564 5.091 4.527 -0.000 0.000 0.312 108 F C 0.314 176.222 175.800 0.180 0.000 1.109 108 F CA -0.912 57.351 58.000 0.438 0.000 0.919 108 F CB 2.775 42.323 39.000 0.914 0.000 1.211 108 F HN 0.419 nan 8.300 nan 0.000 0.446 109 R N 3.652 124.335 120.500 0.306 0.000 2.534 109 R HA 0.785 5.125 4.340 -0.000 0.000 0.301 109 R C -1.853 174.590 176.300 0.238 0.000 0.961 109 R CA -0.459 55.616 56.100 -0.042 0.000 0.871 109 R CB 1.191 31.306 30.300 -0.307 0.000 1.170 109 R HN 0.622 nan 8.270 nan 0.000 0.446 110 F N -0.059 119.988 119.950 0.162 0.000 2.711 110 F HA 0.577 5.104 4.527 -0.000 0.000 0.313 110 F C -1.240 174.632 175.800 0.121 0.000 1.141 110 F CA -1.307 56.781 58.000 0.147 0.000 0.941 110 F CB 1.174 40.268 39.000 0.156 0.000 1.349 110 F HN 0.188 nan 8.300 nan 0.000 0.464 111 R N 1.862 122.547 120.500 0.309 0.000 2.445 111 R HA 0.791 5.131 4.340 -0.000 0.000 0.308 111 R C -1.177 175.238 176.300 0.191 0.000 0.961 111 R CA -0.610 55.589 56.100 0.166 0.000 0.862 111 R CB 2.030 32.388 30.300 0.095 0.000 1.144 111 R HN 0.894 nan 8.270 nan 0.000 0.447 112 V N -0.476 119.520 119.914 0.137 0.000 3.155 112 V HA 0.619 4.739 4.120 -0.000 0.000 0.313 112 V C -0.306 175.791 176.094 0.005 0.000 1.162 112 V CA -0.843 61.529 62.300 0.119 0.000 1.048 112 V CB 2.141 34.090 31.823 0.210 0.000 1.092 112 V HN 0.616 nan 8.190 nan 0.000 0.447 113 S N 1.185 116.882 115.700 -0.005 0.000 2.422 113 S HA 0.289 4.759 4.470 -0.000 0.000 0.308 113 S C 0.838 175.389 174.600 -0.080 0.000 1.097 113 S CA -0.275 57.885 58.200 -0.066 0.000 1.099 113 S CB 1.003 64.177 63.200 -0.044 0.000 0.976 113 S HN 0.906 nan 8.310 nan 0.000 0.471 114 E N 3.182 123.253 120.200 -0.215 0.000 2.108 114 E HA -0.227 4.123 4.350 -0.000 0.000 0.203 114 E C 1.390 177.952 176.600 -0.064 0.000 1.022 114 E CA 1.578 57.825 56.400 -0.255 0.000 0.823 114 E CB 0.090 29.478 29.700 -0.521 0.000 0.744 114 E HN 0.702 nan 8.360 nan 0.000 0.456 115 E N 0.253 120.407 120.200 -0.077 0.000 2.160 115 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 115 E C 0.860 177.456 176.600 -0.007 0.000 0.991 115 E CA 0.834 57.212 56.400 -0.036 0.000 0.810 115 E CB -0.396 29.277 29.700 -0.045 0.000 0.742 115 E HN 0.465 nan 8.360 nan 0.000 0.466 116 E N 1.055 121.253 120.200 -0.002 0.000 2.320 116 E HA 0.242 4.592 4.350 -0.000 0.000 0.234 116 E C -0.201 176.412 176.600 0.022 0.000 1.290 116 E CA -0.075 56.328 56.400 0.006 0.000 1.545 116 E CB -0.009 29.691 29.700 0.001 0.000 1.379 116 E HN 0.111 nan 8.360 nan 0.000 0.437 117 L N 1.380 122.623 121.223 0.033 0.000 2.386 117 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 117 L C -0.676 176.191 176.870 -0.005 0.000 0.993 117 L CA -1.295 53.563 54.840 0.029 0.000 0.819 117 L CB 1.788 43.897 42.059 0.083 0.000 1.294 117 L HN 0.166 nan 8.230 nan 0.000 0.414 118 L N 4.685 125.889 121.223 -0.032 0.000 2.315 118 L HA 0.464 4.804 4.340 -0.000 0.000 0.278 118 L C -0.712 176.094 176.870 -0.108 0.000 1.088 118 L CA 0.331 55.142 54.840 -0.047 0.000 0.899 118 L CB -0.051 41.989 42.059 -0.032 0.000 1.277 118 L HN 0.420 nan 8.230 nan 0.000 0.431 127 Y N 0.631 121.080 120.300 0.249 0.000 2.485 127 Y HA 0.754 5.304 4.550 -0.000 0.000 0.345 127 Y C 0.297 176.287 175.900 0.150 0.000 0.998 127 Y CA -0.589 57.643 58.100 0.221 0.000 1.059 127 Y CB 2.180 40.653 38.460 0.021 0.000 1.234 127 Y HN 0.124 nan 8.280 nan 0.000 0.461 128 R N 0.800 121.376 120.500 0.125 0.000 2.740 128 R HA 0.407 4.747 4.340 -0.000 0.000 0.273 128 R C -2.135 174.025 176.300 -0.233 0.000 0.998 128 R CA -0.889 55.160 56.100 -0.086 0.000 0.900 128 R CB 2.018 32.121 30.300 -0.328 0.000 1.223 128 R HN 0.683 nan 8.270 nan 0.000 0.466 129 W N 3.197 124.504 121.300 0.011 0.000 2.417 129 W HA 0.494 5.154 4.660 -0.000 0.000 0.315 129 W C -0.759 175.733 176.519 -0.044 0.000 1.045 129 W CA -0.517 56.830 57.345 0.002 0.000 1.221 129 W CB 1.192 30.646 29.460 -0.010 0.000 1.309 129 W HN -0.018 nan 8.180 nan 0.000 0.453 130 L N 3.648 124.978 121.223 0.178 0.000 2.386 130 L HA 0.419 4.759 4.340 -0.000 0.000 0.271 130 L C 0.724 177.657 176.870 0.106 0.000 0.993 130 L CA -0.742 54.138 54.840 0.066 0.000 0.819 130 L CB 1.887 43.919 42.059 -0.046 0.000 1.294 130 L HN 0.506 nan 8.230 nan 0.000 0.414 131 T N -1.199 113.390 114.554 0.058 0.000 2.795 131 T HA 0.020 4.370 4.350 -0.000 0.000 0.314 131 T C 1.369 176.100 174.700 0.051 0.000 1.069 131 T CA 0.231 62.379 62.100 0.079 0.000 1.071 131 T CB 1.094 69.982 68.868 0.034 0.000 0.988 131 T HN 0.603 nan 8.240 nan 0.000 0.543 132 S N 0.744 116.514 115.700 0.117 0.000 2.365 132 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 132 S C 1.644 176.176 174.600 -0.113 0.000 1.039 132 S CA 1.886 60.032 58.200 -0.089 0.000 1.033 132 S CB -0.893 62.362 63.200 0.091 0.000 0.887 132 S HN 0.810 nan 8.310 nan 0.000 0.447 133 D N 0.989 121.373 120.400 -0.026 0.000 2.097 133 D HA -0.029 4.610 4.640 -0.000 0.000 0.195 133 D C 2.219 178.490 176.300 -0.049 0.000 0.989 133 D CA 1.342 55.326 54.000 -0.027 0.000 0.827 133 D CB -0.631 40.168 40.800 -0.002 0.000 0.966 133 D HN 0.492 nan 8.370 nan 0.000 0.456 134 A N 1.000 123.789 122.820 -0.052 0.000 1.898 134 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 134 A C 2.281 179.809 177.584 -0.095 0.000 1.181 134 A CA 1.485 53.484 52.037 -0.063 0.000 0.620 134 A CB -0.667 18.301 19.000 -0.054 0.000 0.819 134 A HN 0.331 nan 8.150 nan 0.000 0.442 135 L N -1.775 119.364 121.223 -0.140 0.000 2.109 135 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 135 L C 2.042 178.825 176.870 -0.145 0.000 1.086 135 L CA 1.504 56.237 54.840 -0.179 0.000 0.760 135 L CB -0.808 41.068 42.059 -0.304 0.000 0.910 135 L HN 0.230 nan 8.230 nan 0.000 0.437 136 L N 0.223 121.363 121.223 -0.139 0.000 2.141 136 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 136 L C 2.648 179.491 176.870 -0.046 0.000 1.094 136 L CA 1.030 55.825 54.840 -0.076 0.000 0.763 136 L CB -0.618 41.411 42.059 -0.049 0.000 0.908 136 L HN 0.501 nan 8.230 nan 0.000 0.437 137 A N -1.557 121.234 122.820 -0.048 0.000 2.238 137 A HA 0.103 4.423 4.320 -0.000 0.000 0.210 137 A C 1.115 178.680 177.584 -0.032 0.000 1.179 137 A CA -0.013 52.005 52.037 -0.032 0.000 0.827 137 A CB 0.006 18.988 19.000 -0.030 0.000 0.856 137 A HN 0.230 nan 8.150 nan 0.000 0.488 138 S N 1.599 117.273 115.700 -0.043 0.000 2.474 138 S HA 0.154 4.624 4.470 -0.000 0.000 0.276 138 S C 0.084 174.689 174.600 0.009 0.000 1.227 138 S CA -0.429 57.750 58.200 -0.036 0.000 1.050 138 S CB 0.785 63.941 63.200 -0.072 0.000 0.939 138 S HN 0.401 nan 8.310 nan 0.000 0.490 139 D N 2.307 122.722 120.400 0.025 0.000 2.347 139 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 139 D C 0.672 177.069 176.300 0.160 0.000 0.985 139 D CA 0.534 54.581 54.000 0.078 0.000 0.879 139 D CB 0.093 40.926 40.800 0.054 0.000 0.919 139 D HN 0.403 nan 8.370 nan 0.000 0.526 140 N N 0.103 118.866 118.700 0.105 0.000 2.412 140 N HA -0.011 4.728 4.740 -0.000 0.000 0.184 140 N C 0.229 175.959 175.510 0.368 0.000 1.101 140 N CA 0.128 53.261 53.050 0.138 0.000 0.881 140 N CB 0.659 39.190 38.487 0.074 0.000 0.969 140 N HN -0.002 nan 8.380 nan 0.000 0.459 141 V N 2.095 122.176 119.914 0.277 0.000 2.432 141 V HA 0.035 4.155 4.120 -0.000 0.000 0.275 141 V C 0.620 176.888 176.094 0.289 0.000 1.043 141 V CA -0.868 61.606 62.300 0.290 0.000 0.925 141 V CB 0.968 32.847 31.823 0.093 0.000 0.985 141 V HN 0.320 nan 8.190 nan 0.000 0.466 142 H N 3.644 122.853 119.070 0.230 0.000 2.897 142 H HA 0.113 4.669 4.556 -0.000 0.000 0.347 142 H C 1.296 176.559 175.328 -0.108 0.000 1.068 142 H CA 0.475 56.528 56.048 0.008 0.000 1.426 142 H CB 1.643 31.478 29.762 0.123 0.000 1.410 142 H HN 0.787 nan 8.280 nan 0.000 0.597 143 A N 4.762 127.302 122.820 -0.467 0.000 1.997 143 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 143 A C 2.065 179.561 177.584 -0.146 0.000 1.172 143 A CA 1.787 53.671 52.037 -0.256 0.000 0.645 143 A CB -0.226 18.586 19.000 -0.313 0.000 0.813 143 A HN 0.778 nan 8.150 nan 0.000 0.454 144 N N -0.270 118.451 118.700 0.034 0.000 2.396 144 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 144 N C 1.732 176.813 175.510 -0.714 0.000 1.028 144 N CA 1.352 54.189 53.050 -0.355 0.000 0.893 144 N CB -0.176 38.043 38.487 -0.447 0.000 0.967 144 N HN 0.466 nan 8.380 nan 0.000 0.440 145 S N 0.281 115.609 115.700 -0.620 0.000 2.404 145 S HA 0.141 4.611 4.470 -0.000 0.000 0.223 145 S C 1.787 176.304 174.600 -0.137 0.000 1.040 145 S CA 0.119 58.008 58.200 -0.519 0.000 0.957 145 S CB 0.372 63.230 63.200 -0.570 0.000 0.826 145 S HN 0.285 nan 8.310 nan 0.000 0.491 146 R N 1.613 122.054 120.500 -0.099 0.000 2.127 146 R HA -0.027 4.313 4.340 -0.000 0.000 0.238 146 R C 2.435 178.750 176.300 0.024 0.000 1.134 146 R CA 1.167 57.282 56.100 0.025 0.000 0.975 146 R CB -0.493 29.788 30.300 -0.031 0.000 0.865 146 R HN 0.379 nan 8.270 nan 0.000 0.447 147 A N 0.691 123.409 122.820 -0.169 0.000 1.948 147 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 147 A C 1.604 179.056 177.584 -0.220 0.000 1.177 147 A CA 1.295 53.228 52.037 -0.173 0.000 0.636 147 A CB -0.679 18.189 19.000 -0.220 0.000 0.815 147 A HN 0.308 nan 8.150 nan 0.000 0.449 148 Y N -1.396 118.658 120.300 -0.410 0.000 2.315 148 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 148 Y C 1.313 176.871 175.900 -0.570 0.000 1.154 148 Y CA 1.091 58.776 58.100 -0.691 0.000 1.229 148 Y CB -0.566 37.268 38.460 -1.043 0.000 0.980 148 Y HN 0.391 nan 8.280 nan 0.000 0.540 149 F N -1.111 118.833 119.950 -0.010 0.000 2.639 149 F HA 0.289 4.816 4.527 -0.000 0.000 0.302 149 F C -0.067 175.740 175.800 0.011 0.000 1.097 149 F CA -0.309 57.666 58.000 -0.042 0.000 1.294 149 F CB -0.022 38.877 39.000 -0.168 0.000 1.027 149 F HN -0.265 nan 8.300 nan 0.000 0.550 150 L N -0.062 121.256 121.223 0.157 0.000 2.305 150 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 150 L C 1.328 178.269 176.870 0.119 0.000 1.013 150 L CA -0.687 54.226 54.840 0.121 0.000 0.819 150 L CB 1.726 43.838 42.059 0.088 0.000 1.227 150 L HN 0.101 nan 8.230 nan 0.000 0.417 151 A N 2.000 124.876 122.820 0.093 0.000 1.940 151 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 151 A C 2.024 179.638 177.584 0.050 0.000 1.176 151 A CA 1.403 53.483 52.037 0.071 0.000 0.631 151 A CB -0.225 18.808 19.000 0.056 0.000 0.814 151 A HN 0.839 nan 8.150 nan 0.000 0.446 152 E N -0.082 120.146 120.200 0.047 0.000 2.204 152 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 152 E C 1.459 178.076 176.600 0.029 0.000 0.989 152 E CA 0.818 57.234 56.400 0.028 0.000 0.824 152 E CB -0.037 29.678 29.700 0.025 0.000 0.756 152 E HN 0.427 nan 8.360 nan 0.000 0.477 153 K N 0.106 120.550 120.400 0.073 0.000 2.243 153 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 153 K C 2.102 178.724 176.600 0.037 0.000 1.051 153 K CA 0.274 56.626 56.287 0.110 0.000 0.970 153 K CB -0.026 32.610 32.500 0.227 0.000 0.755 153 K HN 0.085 nan 8.250 nan 0.000 0.465 154 R N 0.982 121.513 120.500 0.051 0.000 2.148 154 R HA -0.031 4.309 4.340 -0.000 0.000 0.223 154 R C 0.735 176.911 176.300 -0.207 0.000 1.088 154 R CA 0.831 56.873 56.100 -0.097 0.000 0.985 154 R CB -0.413 29.883 30.300 -0.008 0.000 0.880 154 R HN 0.179 nan 8.270 nan 0.000 0.451 155 T N -1.352 113.129 114.554 -0.120 0.000 2.853 155 T HA 0.317 4.667 4.350 -0.000 0.000 0.298 155 T C 1.127 175.740 174.700 -0.145 0.000 0.978 155 T CA 0.178 62.210 62.100 -0.113 0.000 1.152 155 T CB 1.375 70.206 68.868 -0.062 0.000 0.914 155 T HN 0.428 nan 8.240 nan 0.000 0.539 156 G N 1.903 110.615 108.800 -0.148 0.000 2.143 156 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.249 156 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.249 156 G C 0.034 174.806 174.900 -0.213 0.000 0.981 156 G CA -0.135 44.879 45.100 -0.144 0.000 0.665 156 G HN 1.046 nan 8.290 nan 0.000 0.528 157 V N 2.166 121.883 119.914 -0.328 0.000 2.385 157 V HA 0.382 4.501 4.120 -0.000 0.000 0.269 157 V C -1.481 174.413 176.094 -0.333 0.000 1.043 157 V CA -1.476 60.535 62.300 -0.483 0.000 0.906 157 V CB 1.346 32.602 31.823 -0.944 0.000 0.995 157 V HN 0.124 nan 8.190 nan 0.000 0.467 158 P HA 0.207 nan 4.420 nan 0.000 0.261 158 P C 0.946 178.207 177.300 -0.065 0.000 1.183 158 P CA 1.236 64.274 63.100 -0.103 0.000 0.761 158 P CB 0.506 32.182 31.700 -0.041 0.000 0.785 159 G N 1.731 110.529 108.800 -0.003 0.000 2.194 159 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.236 159 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.236 159 G C -0.101 174.768 174.900 -0.053 0.000 0.987 159 G CA -0.320 44.843 45.100 0.105 0.000 0.635 159 G HN 0.455 nan 8.290 nan 0.000 0.520 160 L N 0.000 121.122 121.223 -0.168 0.000 2.949 160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 160 L CA 0.000 54.720 54.840 -0.200 0.000 0.813 160 L CB 0.000 41.860 42.059 -0.332 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502