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 1nww_1_A DATA FIRST_RESID 5 DATA SEQUENCE IEQPRWASKD SAAGAASTPD EKIVLEFMDA LTSNDAAKLI EYFAEDTMYQ DATA SEQUENCE NMPLPPAYGR DAVEQTLAGL FTVMSIDAVE TFHIGSSNGL VYTERVDVLR DATA SEQUENCE ALPTGKSYNL SILGVFQLTE GKITGWRDYF DLREFEEAVD LPLRG 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.122 176.117 0.009 0.000 1.063 5 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 5 I CB 0.000 38.002 38.000 0.004 0.000 1.214 6 E N 5.145 125.340 120.200 -0.009 0.000 2.222 6 E HA 0.397 4.750 4.350 0.006 0.000 0.272 6 E C -0.881 175.662 176.600 -0.096 0.000 0.982 6 E CA -1.051 55.324 56.400 -0.043 0.000 0.842 6 E CB 1.612 31.274 29.700 -0.063 0.000 1.144 6 E HN 0.347 nan 8.360 nan 0.000 0.397 7 Q N 1.917 121.621 119.800 -0.160 0.000 2.297 7 Q HA 0.225 4.569 4.340 0.006 0.000 0.267 7 Q C -2.061 173.619 176.000 -0.533 0.000 1.006 7 Q CA -1.538 54.056 55.803 -0.349 0.000 0.896 7 Q CB -0.049 28.542 28.738 -0.246 0.000 1.186 7 Q HN 0.222 nan 8.270 nan 0.000 0.392 8 P HA 0.139 nan 4.420 nan 0.000 0.271 8 P C 0.484 177.279 177.300 -0.841 0.000 1.218 8 P CA -0.224 62.218 63.100 -1.097 0.000 0.780 8 P CB 0.765 31.111 31.700 -2.258 0.000 0.901 9 R N 1.703 121.877 120.500 -0.544 0.000 2.119 9 R HA -0.148 4.196 4.340 0.006 0.000 0.246 9 R C 1.919 178.113 176.300 -0.176 0.000 1.146 9 R CA 2.057 58.001 56.100 -0.260 0.000 0.962 9 R CB -0.390 29.857 30.300 -0.088 0.000 0.863 9 R HN 0.730 nan 8.270 nan 0.000 0.442 10 W N -0.001 121.256 121.300 -0.071 0.000 3.047 10 W HA 0.370 5.033 4.660 0.006 0.000 0.250 10 W C 0.073 176.599 176.519 0.011 0.000 1.314 10 W CA -0.381 56.949 57.345 -0.025 0.000 1.540 10 W CB -0.143 29.314 29.460 -0.006 0.000 1.127 10 W HN -0.073 nan 8.180 nan 0.000 0.679 11 A N 2.000 124.702 122.820 -0.197 0.000 2.401 11 A HA 0.302 4.625 4.320 0.006 0.000 0.259 11 A C 0.398 178.044 177.584 0.104 0.000 1.103 11 A CA -0.149 51.832 52.037 -0.093 0.000 0.789 11 A CB 0.504 19.023 19.000 -0.801 0.000 1.035 11 A HN 0.132 nan 8.150 nan 0.000 0.491 12 S N 0.933 116.884 115.700 0.419 0.000 2.549 12 S HA 0.116 4.590 4.470 0.006 0.000 0.283 12 S C 0.874 175.542 174.600 0.114 0.000 1.320 12 S CA -0.079 58.267 58.200 0.243 0.000 1.058 12 S CB 0.201 63.581 63.200 0.301 0.000 0.882 12 S HN 0.615 nan 8.310 nan 0.000 0.498 13 K N 2.390 122.828 120.400 0.063 0.000 2.374 13 K HA 0.100 4.424 4.320 0.006 0.000 0.196 13 K C 0.393 177.019 176.600 0.043 0.000 1.023 13 K CA -0.176 56.131 56.287 0.033 0.000 1.103 13 K CB 0.111 32.615 32.500 0.007 0.000 0.848 13 K HN 0.673 nan 8.250 nan 0.000 0.528 14 D N 1.201 121.638 120.400 0.062 0.000 2.506 14 D HA -0.072 4.572 4.640 0.006 0.000 0.234 14 D C 1.015 177.345 176.300 0.051 0.000 1.143 14 D CA 0.238 54.270 54.000 0.053 0.000 0.871 14 D CB 1.103 41.940 40.800 0.062 0.000 1.190 14 D HN 0.160 nan 8.370 nan 0.000 0.459 15 S N 2.690 118.412 115.700 0.036 0.000 2.419 15 S HA -0.144 4.330 4.470 0.006 0.000 0.233 15 S C 1.622 176.245 174.600 0.037 0.000 1.016 15 S CA 0.896 59.114 58.200 0.031 0.000 0.974 15 S CB 0.037 63.249 63.200 0.021 0.000 0.786 15 S HN 0.518 nan 8.310 nan 0.000 0.492 16 A N 0.861 123.708 122.820 0.044 0.000 2.238 16 A HA 0.744 5.068 4.320 0.006 0.000 0.210 16 A C 2.239 179.866 177.584 0.073 0.000 1.179 16 A CA 0.700 52.765 52.037 0.048 0.000 0.827 16 A CB -0.906 18.118 19.000 0.040 0.000 0.856 16 A HN 0.711 nan 8.150 nan 0.000 0.488 17 A N 0.063 122.943 122.820 0.100 0.000 1.909 17 A HA -0.066 4.258 4.320 0.006 0.000 0.221 17 A C 1.981 179.681 177.584 0.193 0.000 1.223 17 A CA 2.030 54.169 52.037 0.170 0.000 0.658 17 A CB -0.986 18.144 19.000 0.218 0.000 0.831 17 A HN 1.010 nan 8.150 nan 0.000 0.462 18 G N -1.984 106.897 108.800 0.136 0.000 3.690 18 G HA2 0.522 4.486 3.960 0.006 0.000 0.283 18 G HA3 0.522 4.486 3.960 0.006 0.000 0.283 18 G C 0.108 175.039 174.900 0.053 0.000 1.057 18 G CA 0.679 45.841 45.100 0.103 0.000 0.821 18 G HN 0.822 nan 8.290 nan 0.000 0.526 19 A N 0.310 123.161 122.820 0.052 0.000 2.312 19 A HA 0.844 5.168 4.320 0.006 0.000 0.326 19 A C 0.550 178.147 177.584 0.023 0.000 1.172 19 A CA -0.079 51.974 52.037 0.026 0.000 0.821 19 A CB 0.999 20.014 19.000 0.025 0.000 1.166 19 A HN 0.898 nan 8.150 nan 0.000 0.493 20 A N 1.222 124.045 122.820 0.004 0.000 2.477 20 A HA 0.505 4.829 4.320 0.006 0.000 0.246 20 A C 0.820 178.407 177.584 0.005 0.000 1.078 20 A CA 0.312 52.348 52.037 -0.002 0.000 0.770 20 A CB 0.026 19.014 19.000 -0.021 0.000 1.011 20 A HN 1.073 nan 8.150 nan 0.000 0.494 21 S N -0.082 115.623 115.700 0.009 0.000 2.666 21 S HA 0.230 4.704 4.470 0.006 0.000 0.239 21 S C 0.381 174.985 174.600 0.006 0.000 1.031 21 S CA 0.368 58.575 58.200 0.011 0.000 1.015 21 S CB 0.110 63.323 63.200 0.021 0.000 0.981 21 S HN 1.201 nan 8.310 nan 0.000 0.547 22 T N -1.613 112.940 114.554 -0.001 0.000 2.864 22 T HA 0.485 4.839 4.350 0.006 0.000 0.299 22 T C -2.858 171.831 174.700 -0.018 0.000 1.166 22 T CA -1.687 60.409 62.100 -0.006 0.000 1.007 22 T CB 1.559 70.426 68.868 -0.001 0.000 1.219 22 T HN -0.353 nan 8.240 nan 0.000 0.506 23 P HA -0.057 nan 4.420 nan 0.000 0.215 23 P C 0.926 178.200 177.300 -0.043 0.000 1.157 23 P CA 1.164 64.247 63.100 -0.028 0.000 0.874 23 P CB -0.012 31.673 31.700 -0.024 0.000 0.790 24 D N -0.679 119.695 120.400 -0.045 0.000 2.117 24 D HA -0.147 4.497 4.640 0.006 0.000 0.197 24 D C 1.889 178.132 176.300 -0.095 0.000 0.987 24 D CA 1.061 55.020 54.000 -0.069 0.000 0.829 24 D CB -0.505 40.261 40.800 -0.056 0.000 0.961 24 D HN 0.332 nan 8.370 nan 0.000 0.460 25 E N 0.570 120.728 120.200 -0.069 0.000 2.110 25 E HA -0.148 4.206 4.350 0.006 0.000 0.193 25 E C 2.006 178.550 176.600 -0.093 0.000 0.988 25 E CA 0.763 57.115 56.400 -0.080 0.000 0.804 25 E CB 0.055 29.735 29.700 -0.033 0.000 0.745 25 E HN 0.274 nan 8.360 nan 0.000 0.458 26 K N 0.570 120.931 120.400 -0.065 0.000 2.026 26 K HA -0.133 4.191 4.320 0.006 0.000 0.208 26 K C 2.180 178.742 176.600 -0.063 0.000 1.048 26 K CA 1.108 57.362 56.287 -0.055 0.000 0.929 26 K CB -0.154 32.325 32.500 -0.035 0.000 0.713 26 K HN 0.127 nan 8.250 nan 0.000 0.439 27 I N 0.699 121.226 120.570 -0.071 0.000 2.226 27 I HA -0.277 3.897 4.170 0.006 0.000 0.245 27 I C 2.230 178.272 176.117 -0.124 0.000 1.100 27 I CA 1.064 62.333 61.300 -0.051 0.000 1.374 27 I CB -0.256 37.703 38.000 -0.069 0.000 1.057 27 I HN -0.055 nan 8.210 nan 0.000 0.413 28 V N 0.950 120.706 119.914 -0.262 0.000 2.427 28 V HA -0.249 3.875 4.120 0.006 0.000 0.248 28 V C 2.325 178.213 176.094 -0.343 0.000 1.051 28 V CA 1.579 63.587 62.300 -0.487 0.000 1.048 28 V CB -0.410 30.984 31.823 -0.715 0.000 0.666 28 V HN 0.376 nan 8.190 nan 0.000 0.456 29 L N -0.503 120.593 121.223 -0.212 0.000 2.141 29 L HA -0.148 4.195 4.340 0.006 0.000 0.209 29 L C 2.518 179.317 176.870 -0.117 0.000 1.094 29 L CA 1.368 56.116 54.840 -0.154 0.000 0.763 29 L CB -0.537 41.462 42.059 -0.099 0.000 0.908 29 L HN 0.394 nan 8.230 nan 0.000 0.437 30 E N -0.212 119.950 120.200 -0.063 0.000 2.077 30 E HA -0.256 4.098 4.350 0.006 0.000 0.193 30 E C 2.030 178.598 176.600 -0.053 0.000 0.989 30 E CA 1.339 57.745 56.400 0.009 0.000 0.800 30 E CB -0.141 29.634 29.700 0.126 0.000 0.746 30 E HN 0.403 nan 8.360 nan 0.000 0.452 31 F N 0.885 120.594 119.950 -0.402 0.000 2.134 31 F HA -0.255 4.275 4.527 0.006 0.000 0.299 31 F C 2.211 177.719 175.800 -0.486 0.000 1.097 31 F CA 0.978 58.509 58.000 -0.783 0.000 1.264 31 F CB 0.104 38.516 39.000 -0.980 0.000 1.001 31 F HN -0.015 nan 8.300 nan 0.000 0.479 32 M N 0.203 119.577 119.600 -0.377 0.000 2.108 32 M HA -0.228 4.256 4.480 0.006 0.000 0.261 32 M C 1.719 177.855 176.300 -0.274 0.000 1.066 32 M CA 1.507 56.607 55.300 -0.334 0.000 1.107 32 M CB -1.338 31.136 32.600 -0.210 0.000 1.356 32 M HN 0.132 nan 8.290 nan 0.000 0.406 33 D N 0.471 120.747 120.400 -0.206 0.000 2.144 33 D HA -0.064 4.580 4.640 0.006 0.000 0.199 33 D C 1.908 178.108 176.300 -0.167 0.000 0.984 33 D CA 1.575 55.486 54.000 -0.148 0.000 0.834 33 D CB -0.120 40.625 40.800 -0.091 0.000 0.955 33 D HN 0.357 nan 8.370 nan 0.000 0.465 34 A N 0.325 123.010 122.820 -0.225 0.000 2.119 34 A HA -0.016 4.308 4.320 0.006 0.000 0.217 34 A C 2.288 179.707 177.584 -0.276 0.000 1.153 34 A CA 0.310 52.225 52.037 -0.204 0.000 0.692 34 A CB -0.523 18.379 19.000 -0.163 0.000 0.799 34 A HN 0.194 nan 8.150 nan 0.000 0.458 35 L N 0.160 121.166 121.223 -0.361 0.000 2.079 35 L HA -0.177 4.166 4.340 0.006 0.000 0.210 35 L C 2.760 179.533 176.870 -0.161 0.000 1.081 35 L CA 1.808 56.498 54.840 -0.251 0.000 0.752 35 L CB -0.906 41.038 42.059 -0.192 0.000 0.896 35 L HN 0.630 nan 8.230 nan 0.000 0.433 36 T N -3.842 110.622 114.554 -0.149 0.000 3.163 36 T HA -0.086 4.268 4.350 0.006 0.000 0.260 36 T C 1.872 176.472 174.700 -0.167 0.000 1.156 36 T CA 0.804 62.829 62.100 -0.126 0.000 1.072 36 T CB -0.341 68.471 68.868 -0.094 0.000 0.937 36 T HN 0.456 nan 8.240 nan 0.000 0.528 37 S N 2.041 117.620 115.700 -0.202 0.000 2.447 37 S HA -0.113 4.361 4.470 0.006 0.000 0.233 37 S C 1.116 175.498 174.600 -0.364 0.000 1.006 37 S CA 0.410 58.481 58.200 -0.214 0.000 0.957 37 S CB -0.710 62.392 63.200 -0.163 0.000 0.773 37 S HN 0.548 nan 8.310 nan 0.000 0.507 38 N N 1.878 120.183 118.700 -0.659 0.000 2.708 38 N HA -0.151 4.592 4.740 0.006 0.000 0.249 38 N C -1.022 173.821 175.510 -1.113 0.000 1.097 38 N CA 1.427 53.634 53.050 -1.404 0.000 0.710 38 N CB -1.485 36.610 38.487 -0.653 0.000 1.032 38 N HN 0.691 nan 8.380 nan 0.000 0.551 39 D N -0.484 119.518 120.400 -0.663 0.000 2.446 39 D HA 0.561 5.205 4.640 0.006 0.000 0.251 39 D C 0.942 177.250 176.300 0.014 0.000 1.137 39 D CA -0.025 53.850 54.000 -0.207 0.000 0.890 39 D CB 0.896 41.626 40.800 -0.116 0.000 1.071 39 D HN 0.151 nan 8.370 nan 0.000 0.528 40 A N 3.421 126.351 122.820 0.182 0.000 1.940 40 A HA -0.058 4.266 4.320 0.006 0.000 0.219 40 A C 2.088 179.778 177.584 0.177 0.000 1.176 40 A CA 1.901 54.100 52.037 0.270 0.000 0.631 40 A CB -0.405 18.750 19.000 0.259 0.000 0.814 40 A HN 0.595 nan 8.150 nan 0.000 0.446 41 A N -0.291 122.603 122.820 0.124 0.000 1.933 41 A HA -0.160 4.164 4.320 0.006 0.000 0.218 41 A C 2.136 179.796 177.584 0.127 0.000 1.175 41 A CA 1.965 54.065 52.037 0.105 0.000 0.628 41 A CB -0.425 18.617 19.000 0.070 0.000 0.814 41 A HN 0.574 nan 8.150 nan 0.000 0.444 42 K N -0.263 120.211 120.400 0.124 0.000 2.057 42 K HA -0.035 4.289 4.320 0.006 0.000 0.206 42 K C 1.831 178.609 176.600 0.298 0.000 1.050 42 K CA 1.317 57.697 56.287 0.155 0.000 0.935 42 K CB -0.286 32.276 32.500 0.103 0.000 0.715 42 K HN 0.473 nan 8.250 nan 0.000 0.439 43 L N 0.622 122.043 121.223 0.329 0.000 2.141 43 L HA -0.126 4.217 4.340 0.006 0.000 0.209 43 L C 2.416 179.706 176.870 0.699 0.000 1.094 43 L CA 0.293 55.461 54.840 0.547 0.000 0.763 43 L CB -0.273 42.060 42.059 0.457 0.000 0.908 43 L HN 0.214 nan 8.230 nan 0.000 0.437 44 I N 0.086 120.911 120.570 0.426 0.000 2.614 44 I HA -0.202 3.972 4.170 0.006 0.000 0.258 44 I C 2.314 178.680 176.117 0.415 0.000 1.189 44 I CA 1.218 62.729 61.300 0.350 0.000 1.462 44 I CB -0.310 37.762 38.000 0.120 0.000 1.092 44 I HN 0.168 nan 8.210 nan 0.000 0.442 45 E N -0.447 119.942 120.200 0.315 0.000 2.333 45 E HA -0.217 4.137 4.350 0.006 0.000 0.198 45 E C 1.733 178.383 176.600 0.082 0.000 1.007 45 E CA 1.031 57.521 56.400 0.150 0.000 0.845 45 E CB -0.359 29.360 29.700 0.031 0.000 0.766 45 E HN 0.602 nan 8.360 nan 0.000 0.507 46 Y N -0.972 119.408 120.300 0.133 0.000 2.561 46 Y HA 0.014 4.569 4.550 0.007 0.000 0.291 46 Y C 0.561 176.289 175.900 -0.286 0.000 1.141 46 Y CA 0.174 58.184 58.100 -0.149 0.000 1.303 46 Y CB 0.086 38.292 38.460 -0.424 0.000 1.015 46 Y HN -0.133 nan 8.280 nan 0.000 0.547 47 F N -0.207 119.774 119.950 0.052 0.000 2.422 47 F HA 0.584 5.115 4.527 0.006 0.000 0.333 47 F C 0.627 176.441 175.800 0.022 0.000 1.095 47 F CA -1.674 56.340 58.000 0.023 0.000 1.038 47 F CB 0.612 39.644 39.000 0.053 0.000 1.156 47 F HN -0.212 nan 8.300 nan 0.000 0.483 48 A N 2.303 125.224 122.820 0.169 0.000 2.406 48 A HA 0.212 4.536 4.320 0.006 0.000 0.243 48 A C 1.368 179.041 177.584 0.148 0.000 1.082 48 A CA -0.397 51.713 52.037 0.122 0.000 0.786 48 A CB 0.310 19.361 19.000 0.085 0.000 1.029 48 A HN 0.819 nan 8.150 nan 0.000 0.495 49 E N 0.397 120.658 120.200 0.103 0.000 2.051 49 E HA -0.150 4.204 4.350 0.006 0.000 0.192 49 E C -0.001 176.661 176.600 0.104 0.000 0.991 49 E CA 1.122 57.578 56.400 0.094 0.000 0.799 49 E CB -0.107 29.634 29.700 0.067 0.000 0.748 49 E HN 0.697 nan 8.360 nan 0.000 0.449 50 D N 0.926 121.386 120.400 0.101 0.000 2.422 50 D HA 0.123 4.767 4.640 0.006 0.000 0.227 50 D C -0.731 175.652 176.300 0.138 0.000 1.190 50 D CA 0.197 54.265 54.000 0.112 0.000 0.905 50 D CB 0.327 41.181 40.800 0.090 0.000 1.034 50 D HN -0.115 nan 8.370 nan 0.000 0.507 51 T N 1.827 116.479 114.554 0.164 0.000 2.731 51 T HA 0.737 5.091 4.350 0.006 0.000 0.300 51 T C -1.426 173.360 174.700 0.143 0.000 1.283 51 T CA -0.626 61.588 62.100 0.190 0.000 1.005 51 T CB 0.860 69.900 68.868 0.287 0.000 1.420 51 T HN 0.409 nan 8.240 nan 0.000 0.503 52 M N 1.401 121.070 119.600 0.116 0.000 2.603 52 M HA 0.806 5.290 4.480 0.006 0.000 0.275 52 M C -2.225 174.141 176.300 0.110 0.000 1.226 52 M CA -0.961 54.289 55.300 -0.083 0.000 0.870 52 M CB 1.591 33.907 32.600 -0.473 0.000 1.716 52 M HN 0.583 nan 8.290 nan 0.000 0.482 53 Y N 0.551 120.747 120.300 -0.173 0.000 2.433 53 Y HA 0.777 5.331 4.550 0.007 0.000 0.337 53 Y C -1.929 173.791 175.900 -0.300 0.000 1.026 53 Y CA -0.693 57.315 58.100 -0.154 0.000 1.037 53 Y CB 2.004 40.401 38.460 -0.105 0.000 1.245 53 Y HN 1.013 nan 8.280 nan 0.000 0.443 54 Q N 5.038 124.443 119.800 -0.658 0.000 2.268 54 Q HA 0.392 4.736 4.340 0.006 0.000 0.266 54 Q C -1.643 173.854 176.000 -0.838 0.000 1.006 54 Q CA -0.737 54.609 55.803 -0.761 0.000 0.824 54 Q CB 1.295 29.754 28.738 -0.465 0.000 1.306 54 Q HN 0.745 nan 8.270 nan 0.000 0.424 55 N N 5.174 123.381 118.700 -0.821 0.000 2.401 55 N HA 0.077 4.821 4.740 0.006 0.000 0.255 55 N C 0.841 176.044 175.510 -0.512 0.000 1.110 55 N CA 0.085 52.857 53.050 -0.463 0.000 0.949 55 N CB 0.893 39.267 38.487 -0.188 0.000 1.110 55 N HN 0.667 nan 8.380 nan 0.000 0.490 56 M N 2.181 121.398 119.600 -0.638 0.000 2.346 56 M HA -0.062 4.422 4.480 0.006 0.000 0.263 56 M C -0.726 175.278 176.300 -0.494 0.000 1.064 56 M CA 0.890 55.804 55.300 -0.644 0.000 1.083 56 M CB -1.928 30.091 32.600 -0.967 0.000 1.399 56 M HN 0.267 nan 8.290 nan 0.000 0.435 57 P HA 0.073 nan 4.420 nan 0.000 0.230 57 P C 0.131 177.287 177.300 -0.240 0.000 1.158 57 P CA 0.817 63.708 63.100 -0.349 0.000 0.769 57 P CB 0.195 31.676 31.700 -0.365 0.000 0.807 58 L N -1.833 119.237 121.223 -0.254 0.000 2.283 58 L HA 0.518 4.862 4.340 0.006 0.000 0.259 58 L C -2.563 174.186 176.870 -0.202 0.000 1.027 58 L CA -2.998 51.727 54.840 -0.193 0.000 0.828 58 L CB 1.775 43.729 42.059 -0.175 0.000 1.380 58 L HN -0.433 nan 8.230 nan 0.000 0.425 59 P HA 0.153 nan 4.420 nan 0.000 0.272 59 P C -2.527 174.671 177.300 -0.171 0.000 1.223 59 P CA -0.864 62.159 63.100 -0.127 0.000 0.784 59 P CB -0.138 31.516 31.700 -0.077 0.000 0.923 60 P HA 0.257 nan 4.420 nan 0.000 0.276 60 P C -1.290 175.913 177.300 -0.161 0.000 1.252 60 P CA -0.316 62.651 63.100 -0.222 0.000 0.802 60 P CB 0.737 32.315 31.700 -0.203 0.000 1.035 61 A N 1.886 124.560 122.820 -0.242 0.000 2.318 61 A HA 0.594 4.918 4.320 0.006 0.000 0.324 61 A C -1.370 176.073 177.584 -0.235 0.000 1.170 61 A CA -0.524 51.438 52.037 -0.123 0.000 0.810 61 A CB 0.399 19.363 19.000 -0.060 0.000 1.198 61 A HN 0.474 nan 8.150 nan 0.000 0.484 62 Y N 1.167 121.476 120.300 0.014 0.000 2.341 62 Y HA 0.565 5.118 4.550 0.006 0.000 0.338 62 Y C 0.848 176.767 175.900 0.031 0.000 0.965 62 Y CA 0.539 58.657 58.100 0.030 0.000 1.108 62 Y CB 2.191 40.662 38.460 0.019 0.000 1.180 62 Y HN 1.449 nan 8.280 nan 0.000 0.458 63 G N 2.370 111.271 108.800 0.169 0.000 2.692 63 G HA2 -0.208 3.756 3.960 0.006 0.000 0.686 63 G HA3 -0.208 3.756 3.960 0.006 0.000 0.686 63 G C 0.248 175.186 174.900 0.064 0.000 1.243 63 G CA -0.345 44.826 45.100 0.118 0.000 0.782 63 G HN 0.783 nan 8.290 nan 0.000 0.625 64 R N 0.178 120.713 120.500 0.059 0.000 2.096 64 R HA -0.093 4.251 4.340 0.006 0.000 0.235 64 R C 2.017 178.309 176.300 -0.013 0.000 1.127 64 R CA 2.168 58.281 56.100 0.021 0.000 0.968 64 R CB -0.230 30.107 30.300 0.063 0.000 0.861 64 R HN 0.625 nan 8.270 nan 0.000 0.440 65 D N 0.222 120.631 120.400 0.015 0.000 2.097 65 D HA -0.133 4.511 4.640 0.006 0.000 0.195 65 D C 1.716 178.018 176.300 0.002 0.000 0.989 65 D CA 1.589 55.596 54.000 0.011 0.000 0.827 65 D CB -0.302 40.511 40.800 0.023 0.000 0.966 65 D HN 0.367 nan 8.370 nan 0.000 0.456 66 A N 0.554 123.381 122.820 0.011 0.000 1.933 66 A HA -0.130 4.194 4.320 0.006 0.000 0.218 66 A C 2.520 180.098 177.584 -0.010 0.000 1.175 66 A CA 1.171 53.214 52.037 0.011 0.000 0.628 66 A CB -0.701 18.319 19.000 0.033 0.000 0.814 66 A HN 0.145 nan 8.150 nan 0.000 0.444 67 V N -0.093 119.795 119.914 -0.044 0.000 2.295 67 V HA -0.284 3.840 4.120 0.006 0.000 0.246 67 V C 2.517 178.541 176.094 -0.117 0.000 1.049 67 V CA 2.349 64.590 62.300 -0.099 0.000 1.024 67 V CB -0.733 30.915 31.823 -0.292 0.000 0.648 67 V HN 0.762 nan 8.190 nan 0.000 0.447 68 E N -0.238 119.896 120.200 -0.111 0.000 2.085 68 E HA -0.295 4.059 4.350 0.006 0.000 0.194 68 E C 2.296 178.897 176.600 0.001 0.000 0.994 68 E CA 1.629 57.999 56.400 -0.049 0.000 0.801 68 E CB -0.075 29.616 29.700 -0.015 0.000 0.743 68 E HN 0.684 nan 8.360 nan 0.000 0.453 69 Q N -0.549 119.252 119.800 0.002 0.000 2.124 69 Q HA -0.118 4.226 4.340 0.006 0.000 0.202 69 Q C 2.175 178.180 176.000 0.009 0.000 0.977 69 Q CA 1.846 57.657 55.803 0.013 0.000 0.850 69 Q CB 0.048 28.792 28.738 0.010 0.000 0.901 69 Q HN 0.253 nan 8.270 nan 0.000 0.429 70 T N 1.205 115.763 114.554 0.007 0.000 2.737 70 T HA -0.092 4.262 4.350 0.006 0.000 0.265 70 T C 1.840 176.534 174.700 -0.011 0.000 1.038 70 T CA 0.860 62.965 62.100 0.009 0.000 1.144 70 T CB -0.194 68.703 68.868 0.048 0.000 0.866 70 T HN 0.165 nan 8.240 nan 0.000 0.434 71 L N 0.795 122.012 121.223 -0.010 0.000 2.046 71 L HA -0.108 4.236 4.340 0.006 0.000 0.208 71 L C 3.052 179.894 176.870 -0.047 0.000 1.077 71 L CA 1.267 56.049 54.840 -0.097 0.000 0.747 71 L CB -0.684 41.389 42.059 0.023 0.000 0.896 71 L HN 0.245 nan 8.230 nan 0.000 0.432 72 A N 0.265 123.128 122.820 0.073 0.000 1.902 72 A HA -0.143 4.180 4.320 0.006 0.000 0.217 72 A C 2.402 180.032 177.584 0.077 0.000 1.181 72 A CA 1.801 53.915 52.037 0.129 0.000 0.623 72 A CB -1.267 17.790 19.000 0.094 0.000 0.818 72 A HN 0.454 nan 8.150 nan 0.000 0.443 73 G N -0.062 108.748 108.800 0.017 0.000 2.421 73 G HA2 -0.156 3.808 3.960 0.006 0.000 0.216 73 G HA3 -0.156 3.808 3.960 0.006 0.000 0.216 73 G C 1.496 176.379 174.900 -0.028 0.000 1.171 73 G CA 1.198 46.298 45.100 0.000 0.000 0.775 73 G HN 0.562 nan 8.290 nan 0.000 0.543 74 L N -0.032 121.121 121.223 -0.116 0.000 2.013 74 L HA 0.002 4.346 4.340 0.006 0.000 0.212 74 L C 2.428 179.215 176.870 -0.139 0.000 1.073 74 L CA 1.791 56.509 54.840 -0.204 0.000 0.753 74 L CB -0.681 41.124 42.059 -0.423 0.000 0.890 74 L HN 0.272 nan 8.230 nan 0.000 0.432 75 F N -1.192 118.795 119.950 0.062 0.000 2.748 75 F HA -0.053 4.478 4.527 0.007 0.000 0.299 75 F C 1.998 177.821 175.800 0.039 0.000 1.154 75 F CA 0.607 58.638 58.000 0.051 0.000 1.446 75 F CB -0.492 38.536 39.000 0.047 0.000 1.112 75 F HN 0.065 nan 8.300 nan 0.000 0.584 76 T N -0.626 114.025 114.554 0.162 0.000 2.985 76 T HA -0.081 4.273 4.350 0.006 0.000 0.266 76 T C 2.072 176.819 174.700 0.080 0.000 1.076 76 T CA 1.424 63.586 62.100 0.103 0.000 1.135 76 T CB -0.105 68.803 68.868 0.067 0.000 0.890 76 T HN 0.299 nan 8.240 nan 0.000 0.480 77 V N -2.989 116.967 119.914 0.071 0.000 3.523 77 V HA 0.531 4.655 4.120 0.006 0.000 0.255 77 V C 0.350 176.490 176.094 0.077 0.000 1.226 77 V CA -0.036 62.294 62.300 0.049 0.000 1.092 77 V CB -0.126 31.703 31.823 0.011 0.000 0.817 77 V HN 0.216 nan 8.190 nan 0.000 0.458 78 M N 0.436 120.111 119.600 0.125 0.000 2.593 78 M HA 0.644 5.128 4.480 0.006 0.000 0.290 78 M C -0.600 175.841 176.300 0.235 0.000 1.244 78 M CA -0.035 55.363 55.300 0.164 0.000 0.857 78 M CB 2.597 35.313 32.600 0.194 0.000 1.738 78 M HN 0.107 nan 8.290 nan 0.000 0.461 79 S N 1.648 117.464 115.700 0.194 0.000 2.472 79 S HA 0.710 5.183 4.470 0.006 0.000 0.303 79 S C -0.931 173.767 174.600 0.163 0.000 1.099 79 S CA -0.692 57.615 58.200 0.177 0.000 1.077 79 S CB 0.543 63.798 63.200 0.093 0.000 1.031 79 S HN 0.593 nan 8.310 nan 0.000 0.487 80 I N 4.618 125.291 120.570 0.172 0.000 2.291 80 I HA 0.230 4.404 4.170 0.006 0.000 0.292 80 I C 0.153 176.286 176.117 0.027 0.000 1.064 80 I CA -0.321 61.042 61.300 0.104 0.000 1.269 80 I CB 0.928 39.014 38.000 0.143 0.000 1.418 80 I HN 0.655 nan 8.210 nan 0.000 0.485 81 D N 5.060 125.467 120.400 0.012 0.000 2.346 81 D HA 0.249 4.893 4.640 0.006 0.000 0.206 81 D C 0.485 176.767 176.300 -0.030 0.000 1.001 81 D CA 0.552 54.546 54.000 -0.009 0.000 0.871 81 D CB 0.739 41.540 40.800 0.001 0.000 0.943 81 D HN 0.596 nan 8.370 nan 0.000 0.518 82 A N -0.382 122.414 122.820 -0.040 0.000 2.605 82 A HA 0.572 4.896 4.320 0.006 0.000 0.294 82 A C -1.611 175.928 177.584 -0.076 0.000 1.062 82 A CA -0.553 51.449 52.037 -0.059 0.000 0.682 82 A CB 1.407 20.372 19.000 -0.057 0.000 1.278 82 A HN -0.135 nan 8.150 nan 0.000 0.410 83 V N 1.056 120.912 119.914 -0.095 0.000 2.686 83 V HA 0.644 4.767 4.120 0.006 0.000 0.306 83 V C -0.463 175.535 176.094 -0.159 0.000 1.065 83 V CA -0.375 61.852 62.300 -0.120 0.000 0.894 83 V CB 1.783 33.540 31.823 -0.110 0.000 1.004 83 V HN 0.958 nan 8.190 nan 0.000 0.424 84 E N 2.116 122.170 120.200 -0.243 0.000 2.218 84 E HA 0.535 4.889 4.350 0.006 0.000 0.263 84 E C -1.110 175.168 176.600 -0.537 0.000 0.879 84 E CA -0.461 55.737 56.400 -0.337 0.000 0.762 84 E CB 1.804 31.299 29.700 -0.342 0.000 1.166 84 E HN 0.667 nan 8.360 nan 0.000 0.415 85 T N 5.517 119.849 114.554 -0.370 0.000 2.753 85 T HA 0.228 4.582 4.350 0.006 0.000 0.297 85 T C 0.592 175.136 174.700 -0.260 0.000 0.981 85 T CA -0.294 61.623 62.100 -0.305 0.000 0.956 85 T CB 0.150 68.948 68.868 -0.118 0.000 0.936 85 T HN 0.415 nan 8.240 nan 0.000 0.463 86 F N 1.240 121.150 119.950 -0.067 0.000 2.187 86 F HA 0.098 4.629 4.527 0.006 0.000 0.295 86 F C 1.257 176.930 175.800 -0.211 0.000 1.091 86 F CA 0.333 58.194 58.000 -0.232 0.000 1.308 86 F CB 0.125 38.866 39.000 -0.432 0.000 1.030 86 F HN 0.534 nan 8.300 nan 0.000 0.487 87 H N -0.885 118.366 119.070 0.302 0.000 2.771 87 H HA 0.592 5.151 4.556 0.005 0.000 0.361 87 H C -1.128 174.301 175.328 0.168 0.000 1.108 87 H CA -0.857 55.324 56.048 0.222 0.000 1.201 87 H CB 2.990 32.899 29.762 0.244 0.000 1.681 87 H HN -0.071 nan 8.280 nan 0.000 0.534 88 I N 2.007 122.733 120.570 0.260 0.000 2.619 88 I HA 0.715 4.889 4.170 0.006 0.000 0.292 88 I C -0.789 175.429 176.117 0.170 0.000 1.100 88 I CA -0.210 61.203 61.300 0.188 0.000 1.043 88 I CB 1.722 39.782 38.000 0.100 0.000 1.239 88 I HN 0.796 nan 8.210 nan 0.000 0.420 89 G N 3.563 112.482 108.800 0.198 0.000 2.687 89 G HA2 0.743 4.707 3.960 0.006 0.000 0.291 89 G HA3 0.743 4.707 3.960 0.006 0.000 0.291 89 G C -1.777 173.271 174.900 0.247 0.000 1.420 89 G CA -0.241 44.969 45.100 0.183 0.000 0.796 89 G HN 0.829 nan 8.290 nan 0.000 0.485 90 S N -1.583 114.245 115.700 0.213 0.000 2.567 90 S HA 0.872 5.346 4.470 0.006 0.000 0.270 90 S C -0.977 173.731 174.600 0.179 0.000 1.152 90 S CA -0.567 57.755 58.200 0.203 0.000 0.835 90 S CB 1.718 64.969 63.200 0.085 0.000 1.115 90 S HN 1.367 nan 8.310 nan 0.000 0.459 91 S N 1.296 117.106 115.700 0.184 0.000 2.543 91 S HA 0.561 5.035 4.470 0.006 0.000 0.274 91 S C -0.914 173.749 174.600 0.104 0.000 1.149 91 S CA -0.956 57.320 58.200 0.127 0.000 0.866 91 S CB 1.230 64.509 63.200 0.131 0.000 1.111 91 S HN 0.991 nan 8.310 nan 0.000 0.457 92 N N 1.156 119.896 118.700 0.067 0.000 2.710 92 N HA -0.243 4.501 4.740 0.006 0.000 0.249 92 N C 0.783 176.318 175.510 0.042 0.000 1.059 92 N CA 1.323 54.405 53.050 0.054 0.000 0.720 92 N CB -1.606 36.919 38.487 0.063 0.000 0.983 92 N HN 1.596 nan 8.380 nan 0.000 0.544 93 G N -1.518 107.299 108.800 0.028 0.000 2.175 93 G HA2 -0.287 3.677 3.960 0.006 0.000 0.244 93 G HA3 -0.287 3.677 3.960 0.006 0.000 0.244 93 G C -0.157 174.735 174.900 -0.012 0.000 0.982 93 G CA 0.412 45.518 45.100 0.010 0.000 0.641 93 G HN 0.413 nan 8.290 nan 0.000 0.527 94 L N 0.553 121.759 121.223 -0.029 0.000 2.346 94 L HA 0.766 5.109 4.340 0.006 0.000 0.276 94 L C 0.030 176.754 176.870 -0.244 0.000 1.006 94 L CA -1.356 53.389 54.840 -0.159 0.000 0.817 94 L CB 2.280 44.207 42.059 -0.220 0.000 1.272 94 L HN -0.070 nan 8.230 nan 0.000 0.421 95 V N 2.286 122.040 119.914 -0.266 0.000 2.513 95 V HA 0.460 4.584 4.120 0.006 0.000 0.299 95 V C -1.062 174.904 176.094 -0.213 0.000 1.035 95 V CA -0.635 61.576 62.300 -0.149 0.000 0.889 95 V CB 1.729 33.523 31.823 -0.049 0.000 0.988 95 V HN 0.422 nan 8.190 nan 0.000 0.440 96 Y N 1.533 121.960 120.300 0.212 0.000 2.409 96 Y HA 0.657 5.211 4.550 0.007 0.000 0.343 96 Y C 0.483 176.529 175.900 0.242 0.000 0.973 96 Y CA -0.837 57.407 58.100 0.239 0.000 1.064 96 Y CB 2.303 40.851 38.460 0.147 0.000 1.207 96 Y HN 0.660 nan 8.280 nan 0.000 0.452 97 T N -0.583 114.237 114.554 0.444 0.000 2.840 97 T HA 0.432 4.786 4.350 0.006 0.000 0.287 97 T C -0.928 173.967 174.700 0.326 0.000 0.991 97 T CA -1.000 61.305 62.100 0.341 0.000 0.964 97 T CB 1.612 70.674 68.868 0.324 0.000 0.954 97 T HN 0.683 nan 8.240 nan 0.000 0.438 98 E N 3.079 123.463 120.200 0.308 0.000 2.109 98 E HA 0.485 4.839 4.350 0.006 0.000 0.278 98 E C 0.023 176.758 176.600 0.224 0.000 0.954 98 E CA -0.800 55.801 56.400 0.335 0.000 0.779 98 E CB 0.679 30.662 29.700 0.471 0.000 1.093 98 E HN 0.794 nan 8.360 nan 0.000 0.401 99 R N 1.183 121.773 120.500 0.150 0.000 2.795 99 R HA 0.652 4.996 4.340 0.006 0.000 0.268 99 R C -1.646 174.596 176.300 -0.097 0.000 1.041 99 R CA -0.884 55.114 56.100 -0.169 0.000 0.927 99 R CB 1.306 31.540 30.300 -0.110 0.000 1.235 99 R HN 0.216 nan 8.270 nan 0.000 0.463 100 V N 1.333 121.070 119.914 -0.295 0.000 2.588 100 V HA 0.345 4.469 4.120 0.006 0.000 0.304 100 V C -1.291 174.713 176.094 -0.150 0.000 1.042 100 V CA -0.737 61.492 62.300 -0.119 0.000 0.877 100 V CB 1.925 33.729 31.823 -0.031 0.000 0.996 100 V HN 0.716 nan 8.190 nan 0.000 0.425 101 D N 2.826 123.149 120.400 -0.129 0.000 2.278 101 D HA 0.472 5.116 4.640 0.006 0.000 0.245 101 D C -0.463 175.746 176.300 -0.152 0.000 1.052 101 D CA -0.205 53.721 54.000 -0.124 0.000 0.834 101 D CB 2.285 43.024 40.800 -0.102 0.000 1.194 101 D HN 0.228 nan 8.370 nan 0.000 0.481 102 V N 3.505 123.353 119.914 -0.110 0.000 2.408 102 V HA 0.282 4.405 4.120 0.006 0.000 0.267 102 V C 0.159 176.223 176.094 -0.051 0.000 1.047 102 V CA -0.436 61.808 62.300 -0.093 0.000 0.937 102 V CB 0.309 32.096 31.823 -0.061 0.000 0.999 102 V HN 0.323 nan 8.190 nan 0.000 0.472 103 L N 5.784 126.978 121.223 -0.048 0.000 2.329 103 L HA 0.686 5.030 4.340 0.006 0.000 0.279 103 L C -0.027 176.936 176.870 0.156 0.000 1.014 103 L CA -0.641 54.226 54.840 0.045 0.000 0.814 103 L CB 1.932 43.964 42.059 -0.046 0.000 1.257 103 L HN 0.565 nan 8.230 nan 0.000 0.424 104 R N 2.372 122.968 120.500 0.160 0.000 2.439 104 R HA 0.681 5.025 4.340 0.006 0.000 0.310 104 R C -0.783 175.610 176.300 0.154 0.000 0.955 104 R CA -0.475 55.715 56.100 0.150 0.000 0.853 104 R CB 1.764 32.121 30.300 0.096 0.000 1.171 104 R HN 0.756 nan 8.270 nan 0.000 0.449 105 A N 5.778 128.683 122.820 0.141 0.000 2.350 105 A HA 0.222 4.546 4.320 0.006 0.000 0.293 105 A C 1.088 178.709 177.584 0.062 0.000 1.231 105 A CA -0.505 51.584 52.037 0.087 0.000 0.883 105 A CB 0.150 19.172 19.000 0.037 0.000 1.133 105 A HN 0.978 nan 8.150 nan 0.000 0.533 106 L N 2.885 124.144 121.223 0.060 0.000 2.079 106 L HA -0.108 4.236 4.340 0.006 0.000 0.210 106 L C -0.375 176.514 176.870 0.031 0.000 1.081 106 L CA 1.245 56.114 54.840 0.048 0.000 0.752 106 L CB -1.410 40.681 42.059 0.054 0.000 0.896 106 L HN 0.490 nan 8.230 nan 0.000 0.433 107 P HA -0.113 nan 4.420 nan 0.000 0.221 107 P C 1.434 178.740 177.300 0.009 0.000 1.150 107 P CA 1.539 64.644 63.100 0.009 0.000 0.800 107 P CB -0.020 31.678 31.700 -0.003 0.000 0.787 108 T N -6.905 107.657 114.554 0.013 0.000 2.959 108 T HA 0.380 4.734 4.350 0.006 0.000 0.254 108 T C 1.577 176.292 174.700 0.025 0.000 1.003 108 T CA 0.562 62.671 62.100 0.014 0.000 0.950 108 T CB -0.338 68.534 68.868 0.007 0.000 1.090 108 T HN 0.165 nan 8.240 nan 0.000 0.503 109 G N 1.815 110.635 108.800 0.034 0.000 2.162 109 G HA2 -0.259 3.705 3.960 0.006 0.000 0.260 109 G HA3 -0.259 3.705 3.960 0.006 0.000 0.260 109 G C -0.059 174.872 174.900 0.051 0.000 0.976 109 G CA 0.413 45.537 45.100 0.040 0.000 0.655 109 G HN 0.691 nan 8.290 nan 0.000 0.533 110 K N 0.498 120.934 120.400 0.061 0.000 2.118 110 K HA 0.651 4.975 4.320 0.006 0.000 0.267 110 K C -0.037 176.637 176.600 0.124 0.000 0.991 110 K CA -0.300 56.036 56.287 0.081 0.000 0.916 110 K CB 1.432 33.975 32.500 0.072 0.000 1.041 110 K HN 0.140 nan 8.250 nan 0.000 0.455 111 S N 0.792 116.576 115.700 0.140 0.000 2.648 111 S HA 0.521 4.995 4.470 0.006 0.000 0.305 111 S C -1.627 173.129 174.600 0.261 0.000 1.094 111 S CA -0.730 57.575 58.200 0.175 0.000 0.983 111 S CB 0.940 64.201 63.200 0.101 0.000 1.101 111 S HN 0.528 nan 8.310 nan 0.000 0.514 112 Y N 1.011 121.358 120.300 0.079 0.000 2.519 112 Y HA 0.422 4.975 4.550 0.005 0.000 0.336 112 Y C -1.641 174.217 175.900 -0.069 0.000 1.089 112 Y CA -0.992 57.131 58.100 0.038 0.000 1.025 112 Y CB 1.222 39.767 38.460 0.141 0.000 1.318 112 Y HN 0.579 nan 8.280 nan 0.000 0.452 113 N N 4.731 123.039 118.700 -0.654 0.000 2.469 113 N HA 0.270 5.014 4.740 0.006 0.000 0.239 113 N C -1.472 173.610 175.510 -0.714 0.000 1.053 113 N CA -0.302 52.437 53.050 -0.518 0.000 0.937 113 N CB 0.868 39.153 38.487 -0.337 0.000 1.163 113 N HN 0.524 nan 8.380 nan 0.000 0.509 114 L N 2.011 122.974 121.223 -0.432 0.000 2.260 114 L HA 0.361 4.705 4.340 0.006 0.000 0.289 114 L C -0.140 176.663 176.870 -0.111 0.000 1.057 114 L CA -0.141 54.536 54.840 -0.271 0.000 0.811 114 L CB 0.538 42.336 42.059 -0.435 0.000 1.184 114 L HN 0.320 nan 8.230 nan 0.000 0.429 115 S N 6.494 122.213 115.700 0.032 0.000 2.481 115 S HA 0.581 5.055 4.470 0.006 0.000 0.276 115 S C -0.137 174.584 174.600 0.201 0.000 1.247 115 S CA -0.145 58.150 58.200 0.159 0.000 1.053 115 S CB 0.084 63.422 63.200 0.229 0.000 0.925 115 S HN 0.486 nan 8.310 nan 0.000 0.491 116 I N 3.107 123.805 120.570 0.213 0.000 2.582 116 I HA 0.420 4.593 4.170 0.006 0.000 0.292 116 I C -1.184 175.105 176.117 0.288 0.000 1.066 116 I CA -0.844 60.617 61.300 0.268 0.000 1.053 116 I CB 1.946 40.070 38.000 0.206 0.000 1.241 116 I HN 0.348 nan 8.210 nan 0.000 0.421 117 L N 4.851 126.261 121.223 0.312 0.000 2.325 117 L HA 0.870 5.214 4.340 0.006 0.000 0.281 117 L C -0.167 176.917 176.870 0.357 0.000 1.004 117 L CA 0.133 55.145 54.840 0.288 0.000 0.823 117 L CB 1.474 43.642 42.059 0.181 0.000 1.236 117 L HN 0.662 nan 8.230 nan 0.000 0.415 118 G N 3.218 112.247 108.800 0.382 0.000 2.533 118 G HA2 0.642 4.606 3.960 0.006 0.000 0.304 118 G HA3 0.642 4.606 3.960 0.006 0.000 0.304 118 G C -1.947 173.134 174.900 0.301 0.000 1.263 118 G CA -0.580 44.740 45.100 0.368 0.000 0.964 118 G HN 0.570 nan 8.290 nan 0.000 0.479 119 V N 0.693 120.666 119.914 0.100 0.000 2.735 119 V HA 0.865 4.989 4.120 0.006 0.000 0.310 119 V C -1.612 174.320 176.094 -0.270 0.000 1.061 119 V CA -0.975 61.314 62.300 -0.018 0.000 0.913 119 V CB 1.518 33.368 31.823 0.045 0.000 1.005 119 V HN 0.540 nan 8.190 nan 0.000 0.428 120 F N 3.909 123.834 119.950 -0.042 0.000 2.547 120 F HA 0.627 5.159 4.527 0.007 0.000 0.316 120 F C 0.065 175.797 175.800 -0.113 0.000 1.121 120 F CA -0.559 57.409 58.000 -0.053 0.000 0.911 120 F CB 2.194 41.093 39.000 -0.168 0.000 1.179 120 F HN 0.384 nan 8.300 nan 0.000 0.443 121 Q N 3.482 123.330 119.800 0.080 0.000 2.307 121 Q HA 0.703 5.047 4.340 0.006 0.000 0.262 121 Q C -1.454 174.552 176.000 0.009 0.000 0.961 121 Q CA -0.835 54.986 55.803 0.029 0.000 0.882 121 Q CB 2.447 31.209 28.738 0.039 0.000 1.264 121 Q HN 0.487 nan 8.270 nan 0.000 0.446 122 L N 1.517 122.731 121.223 -0.014 0.000 2.362 122 L HA 0.575 4.919 4.340 0.006 0.000 0.271 122 L C -0.374 176.483 176.870 -0.021 0.000 1.002 122 L CA -0.241 54.576 54.840 -0.039 0.000 0.818 122 L CB 2.391 44.410 42.059 -0.067 0.000 1.298 122 L HN 0.508 nan 8.230 nan 0.000 0.420 123 T N 1.309 115.851 114.554 -0.021 0.000 2.847 123 T HA 0.332 4.686 4.350 0.006 0.000 0.291 123 T C -0.267 174.423 174.700 -0.017 0.000 0.998 123 T CA -0.538 61.557 62.100 -0.008 0.000 0.967 123 T CB 0.928 69.801 68.868 0.008 0.000 0.954 123 T HN 0.664 nan 8.240 nan 0.000 0.441 124 E N 1.796 121.986 120.200 -0.018 0.000 2.440 124 E HA -0.252 4.102 4.350 0.006 0.000 0.246 124 E C 1.081 177.660 176.600 -0.036 0.000 1.165 124 E CA 0.788 57.175 56.400 -0.022 0.000 0.726 124 E CB -1.507 28.185 29.700 -0.014 0.000 1.271 124 E HN 1.235 nan 8.360 nan 0.000 0.397 125 G N -0.886 107.886 108.800 -0.047 0.000 2.179 125 G HA2 -0.336 3.628 3.960 0.006 0.000 0.260 125 G HA3 -0.336 3.628 3.960 0.006 0.000 0.260 125 G C 0.128 174.976 174.900 -0.087 0.000 0.977 125 G CA 0.694 45.755 45.100 -0.065 0.000 0.641 125 G HN 0.123 nan 8.290 nan 0.000 0.533 126 K N -0.002 120.350 120.400 -0.081 0.000 2.259 126 K HA 0.621 4.945 4.320 0.006 0.000 0.249 126 K C 0.329 176.850 176.600 -0.131 0.000 0.942 126 K CA -1.004 55.221 56.287 -0.103 0.000 0.816 126 K CB 1.914 34.383 32.500 -0.050 0.000 1.155 126 K HN 0.205 nan 8.250 nan 0.000 0.428 127 I N 2.166 122.584 120.570 -0.253 0.000 2.452 127 I HA -0.031 4.143 4.170 0.006 0.000 0.287 127 I C 1.570 177.651 176.117 -0.061 0.000 1.079 127 I CA 0.184 61.309 61.300 -0.291 0.000 1.387 127 I CB 0.682 38.192 38.000 -0.816 0.000 1.404 127 I HN 0.717 nan 8.210 nan 0.000 0.522 128 T N 1.156 115.721 114.554 0.018 0.000 3.022 128 T HA 0.318 4.672 4.350 0.006 0.000 0.250 128 T C 0.596 175.374 174.700 0.129 0.000 1.060 128 T CA -0.039 62.116 62.100 0.092 0.000 1.013 128 T CB 0.409 69.318 68.868 0.069 0.000 0.982 128 T HN 0.721 nan 8.240 nan 0.000 0.508 129 G N 0.124 109.002 108.800 0.129 0.000 2.755 129 G HA2 0.449 4.413 3.960 0.006 0.000 0.297 129 G HA3 0.449 4.413 3.960 0.006 0.000 0.297 129 G C -2.570 172.463 174.900 0.223 0.000 1.441 129 G CA -0.863 44.334 45.100 0.163 0.000 0.964 129 G HN 0.255 nan 8.290 nan 0.000 0.540 130 W N 3.032 124.354 121.300 0.036 0.000 2.884 130 W HA 0.728 5.392 4.660 0.007 0.000 0.336 130 W C -1.136 175.381 176.519 -0.002 0.000 1.038 130 W CA -1.780 55.511 57.345 -0.090 0.000 1.247 130 W CB 1.259 30.760 29.460 0.069 0.000 1.351 130 W HN 0.510 nan 8.180 nan 0.000 0.446 131 R N 4.193 124.693 120.500 0.000 0.000 2.476 131 R HA 0.344 4.688 4.340 0.006 0.000 0.305 131 R C -1.239 175.034 176.300 -0.045 0.000 0.965 131 R CA -0.818 55.193 56.100 -0.148 0.000 0.867 131 R CB 2.036 32.312 30.300 -0.042 0.000 1.176 131 R HN 0.188 nan 8.270 nan 0.000 0.447 132 D N 2.113 122.411 120.400 -0.170 0.000 2.256 132 D HA 0.239 4.883 4.640 0.006 0.000 0.240 132 D C -0.949 175.400 176.300 0.082 0.000 1.062 132 D CA -0.129 53.954 54.000 0.139 0.000 0.832 132 D CB 1.246 42.175 40.800 0.215 0.000 1.135 132 D HN 0.281 nan 8.370 nan 0.000 0.484 133 Y N 2.534 122.926 120.300 0.152 0.000 2.352 133 Y HA 0.535 5.087 4.550 0.004 0.000 0.339 133 Y C 0.079 176.104 175.900 0.209 0.000 0.992 133 Y CA -0.852 57.268 58.100 0.033 0.000 1.100 133 Y CB 0.921 39.401 38.460 0.033 0.000 1.192 133 Y HN 0.277 nan 8.280 nan 0.000 0.458 134 F N -1.117 118.924 119.950 0.151 0.000 2.900 134 F HA 0.403 4.934 4.527 0.006 0.000 0.321 134 F C -1.958 173.904 175.800 0.104 0.000 1.160 134 F CA -1.580 56.498 58.000 0.130 0.000 0.890 134 F CB 1.054 40.122 39.000 0.113 0.000 1.334 134 F HN 0.250 nan 8.300 nan 0.000 0.459 135 D N 1.297 121.906 120.400 0.348 0.000 2.313 135 D HA 0.370 5.014 4.640 0.006 0.000 0.239 135 D C 0.401 176.921 176.300 0.366 0.000 1.142 135 D CA -0.387 53.745 54.000 0.221 0.000 0.847 135 D CB 1.599 42.516 40.800 0.195 0.000 1.082 135 D HN 0.694 nan 8.370 nan 0.000 0.480 136 L N 4.831 126.181 121.223 0.210 0.000 2.131 136 L HA 0.125 4.469 4.340 0.006 0.000 0.206 136 L C 2.143 179.116 176.870 0.172 0.000 1.087 136 L CA 1.414 56.433 54.840 0.298 0.000 0.767 136 L CB -0.438 41.696 42.059 0.124 0.000 0.917 136 L HN 0.516 nan 8.230 nan 0.000 0.441 137 R N -0.303 120.246 120.500 0.081 0.000 2.081 137 R HA -0.183 4.161 4.340 0.006 0.000 0.235 137 R C 2.071 178.371 176.300 -0.000 0.000 1.131 137 R CA 1.867 57.979 56.100 0.020 0.000 0.960 137 R CB -0.238 30.068 30.300 0.010 0.000 0.856 137 R HN 0.489 nan 8.270 nan 0.000 0.436 138 E N -0.278 119.941 120.200 0.032 0.000 2.085 138 E HA -0.221 4.133 4.350 0.006 0.000 0.194 138 E C 1.749 178.166 176.600 -0.305 0.000 0.994 138 E CA 1.305 57.677 56.400 -0.046 0.000 0.801 138 E CB -0.263 29.486 29.700 0.082 0.000 0.743 138 E HN 0.294 nan 8.360 nan 0.000 0.453 139 F N 2.335 122.008 119.950 -0.462 0.000 2.075 139 F HA -0.147 4.383 4.527 0.004 0.000 0.297 139 F C 1.864 177.453 175.800 -0.351 0.000 1.113 139 F CA 1.585 59.196 58.000 -0.648 0.000 1.218 139 F CB -0.470 38.429 39.000 -0.168 0.000 0.984 139 F HN -0.073 nan 8.300 nan 0.000 0.472 140 E N 0.055 120.098 120.200 -0.262 0.000 2.085 140 E HA -0.252 4.101 4.350 0.006 0.000 0.194 140 E C 2.098 178.581 176.600 -0.195 0.000 0.994 140 E CA 1.761 57.977 56.400 -0.307 0.000 0.801 140 E CB -0.297 29.285 29.700 -0.196 0.000 0.743 140 E HN 0.592 nan 8.360 nan 0.000 0.453 141 E N 0.238 120.352 120.200 -0.143 0.000 2.106 141 E HA -0.142 4.212 4.350 0.006 0.000 0.192 141 E C 2.002 178.553 176.600 -0.082 0.000 0.984 141 E CA 0.789 57.133 56.400 -0.092 0.000 0.806 141 E CB -0.046 29.618 29.700 -0.060 0.000 0.750 141 E HN 0.213 nan 8.360 nan 0.000 0.458 142 A N 1.003 123.747 122.820 -0.128 0.000 1.968 142 A HA -0.086 4.238 4.320 0.006 0.000 0.217 142 A C 2.282 179.875 177.584 0.015 0.000 1.169 142 A CA 1.329 53.341 52.037 -0.040 0.000 0.638 142 A CB -0.160 18.798 19.000 -0.070 0.000 0.812 142 A HN 0.232 nan 8.150 nan 0.000 0.446 143 V N -4.693 115.204 119.914 -0.029 0.000 3.578 143 V HA 0.236 4.360 4.120 0.006 0.000 0.290 143 V C -0.277 175.789 176.094 -0.048 0.000 1.376 143 V CA 0.422 62.720 62.300 -0.003 0.000 1.083 143 V CB -0.410 31.430 31.823 0.028 0.000 0.911 143 V HN 0.376 nan 8.190 nan 0.000 0.433 144 D N 0.411 120.770 120.400 -0.069 0.000 2.716 144 D HA -0.144 4.500 4.640 0.006 0.000 0.239 144 D C -0.625 175.628 176.300 -0.079 0.000 1.125 144 D CA 1.343 55.306 54.000 -0.061 0.000 0.681 144 D CB -1.098 39.684 40.800 -0.031 0.000 1.070 144 D HN 0.571 nan 8.370 nan 0.000 0.432 145 L N 0.081 121.228 121.223 -0.126 0.000 2.505 145 L HA 0.480 4.824 4.340 0.006 0.000 0.266 145 L C -2.470 174.307 176.870 -0.155 0.000 0.954 145 L CA -1.585 53.178 54.840 -0.128 0.000 0.852 145 L CB 2.158 44.130 42.059 -0.146 0.000 1.282 145 L HN -0.285 nan 8.230 nan 0.000 0.403 146 P HA 0.198 nan 4.420 nan 0.000 0.279 146 P C 0.271 177.505 177.300 -0.111 0.000 1.318 146 P CA -0.104 62.933 63.100 -0.105 0.000 0.819 146 P CB 0.644 32.301 31.700 -0.073 0.000 0.927 147 L N 2.967 124.108 121.223 -0.137 0.000 2.599 147 L HA 0.125 4.469 4.340 0.006 0.000 0.230 147 L C 2.111 178.931 176.870 -0.084 0.000 1.141 147 L CA 0.449 55.210 54.840 -0.131 0.000 0.877 147 L CB -0.387 41.558 42.059 -0.191 0.000 1.009 147 L HN 0.272 nan 8.230 nan 0.000 0.447 148 R N 0.225 120.682 120.500 -0.073 0.000 2.317 148 R HA 0.285 4.629 4.340 0.006 0.000 0.208 148 R C 0.690 176.957 176.300 -0.055 0.000 0.914 148 R CA 0.417 56.480 56.100 -0.062 0.000 1.060 148 R CB 0.481 30.747 30.300 -0.057 0.000 1.015 148 R HN 0.337 nan 8.270 nan 0.000 0.498 149 G N 0.000 108.767 108.800 -0.056 0.000 5.446 149 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 149 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 149 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925