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 3nmr_1_A DATA FIRST_RESID 13 DATA SEQUENCE SDAIKXFVGQ VPRTWSEKDL RELFEQYGAV YEINVLRDRS QNPPQSKGCC DATA SEQUENCE FVTFYTRKAA LEAQNALHNX KVLPGXHHPI QXKPADSEKN NAVEDRKLFI DATA SEQUENCE GXISKKCTEN DIRVXFSSFG QIEECRILRG PDGLSRGCAF VTFTTRAXAQ DATA SEQUENCE TAIKAXHQAQ TXEGCSSPXV VKFAD 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.625 174.600 0.042 0.000 1.055 13 S CA 0.000 58.216 58.200 0.027 0.000 1.107 13 S CB 0.000 63.209 63.200 0.015 0.000 0.593 14 D N 1.003 121.423 120.400 0.034 0.000 2.411 14 D HA 0.658 5.297 4.640 -0.001 0.000 0.251 14 D C 0.188 176.517 176.300 0.047 0.000 1.201 14 D CA 0.487 54.509 54.000 0.037 0.000 0.996 14 D CB 1.244 42.055 40.800 0.018 0.000 1.101 14 D HN 0.783 nan 8.370 nan 0.000 0.504 15 A N 1.269 124.111 122.820 0.037 0.000 2.445 15 A HA 0.448 4.768 4.320 -0.001 0.000 0.242 15 A C -0.161 177.439 177.584 0.027 0.000 1.075 15 A CA -0.079 51.977 52.037 0.031 0.000 0.777 15 A CB -0.075 18.898 19.000 -0.044 0.000 1.013 15 A HN 0.583 nan 8.150 nan 0.000 0.493 16 I N 0.828 121.434 120.570 0.060 0.000 2.722 16 I HA 0.392 4.562 4.170 -0.001 0.000 0.292 16 I C -0.484 175.684 176.117 0.086 0.000 1.267 16 I CA -0.602 60.733 61.300 0.059 0.000 1.036 16 I CB 1.785 39.820 38.000 0.059 0.000 1.281 16 I HN 0.846 nan 8.210 nan 0.000 0.423 20 V N 5.220 124.653 119.914 -0.802 0.000 2.483 20 V HA 0.858 4.977 4.120 -0.001 0.000 0.297 20 V C 0.195 175.848 176.094 -0.734 0.000 1.027 20 V CA -0.136 61.868 62.300 -0.493 0.000 0.855 20 V CB 1.227 32.989 31.823 -0.103 0.000 0.995 20 V HN 1.080 nan 8.190 nan 0.000 0.424 21 G N 1.834 110.376 108.800 -0.429 0.000 2.597 21 G HA2 0.586 4.546 3.960 -0.001 0.000 0.317 21 G HA3 0.586 4.546 3.960 -0.001 0.000 0.317 21 G C -0.304 174.512 174.900 -0.141 0.000 1.230 21 G CA -0.381 44.557 45.100 -0.271 0.000 0.996 21 G HN 0.561 nan 8.290 nan 0.000 0.490 22 Q N -2.143 117.589 119.800 -0.114 0.000 2.487 22 Q HA -0.151 4.188 4.340 -0.001 0.000 0.279 22 Q C -0.052 175.827 176.000 -0.201 0.000 1.228 22 Q CA 0.434 56.169 55.803 -0.113 0.000 0.873 22 Q CB -2.269 26.435 28.738 -0.056 0.000 1.260 22 Q HN 0.361 nan 8.270 nan 0.000 0.471 23 V N 1.447 121.223 119.914 -0.231 0.000 2.407 23 V HA 0.282 4.401 4.120 -0.001 0.000 0.278 23 V C -1.742 174.157 176.094 -0.325 0.000 1.037 23 V CA -1.474 60.628 62.300 -0.330 0.000 0.900 23 V CB 1.394 33.088 31.823 -0.214 0.000 0.983 23 V HN 0.045 nan 8.190 nan 0.000 0.459 24 P HA 0.129 nan 4.420 nan 0.000 0.264 24 P C 0.689 177.909 177.300 -0.132 0.000 1.183 24 P CA 0.081 62.976 63.100 -0.341 0.000 0.763 24 P CB 0.438 31.841 31.700 -0.495 0.000 0.807 25 R N 1.303 121.764 120.500 -0.065 0.000 2.200 25 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 25 R C 1.668 178.002 176.300 0.056 0.000 1.127 25 R CA 1.873 57.969 56.100 -0.006 0.000 0.989 25 R CB -0.829 29.463 30.300 -0.014 0.000 0.869 25 R HN 0.620 nan 8.270 nan 0.000 0.459 26 T N -3.143 111.471 114.554 0.100 0.000 3.088 26 T HA -0.042 4.308 4.350 -0.001 0.000 0.259 26 T C 0.267 175.124 174.700 0.262 0.000 1.122 26 T CA -0.098 62.096 62.100 0.156 0.000 1.095 26 T CB -0.004 68.959 68.868 0.158 0.000 0.930 26 T HN 0.073 nan 8.240 nan 0.000 0.508 27 W N 3.577 124.854 121.300 -0.038 0.000 2.261 27 W HA 0.592 5.251 4.660 -0.001 0.000 0.323 27 W C 0.836 177.334 176.519 -0.035 0.000 1.243 27 W CA -1.229 56.091 57.345 -0.042 0.000 1.210 27 W CB 0.864 30.291 29.460 -0.054 0.000 1.149 27 W HN 0.274 nan 8.180 nan 0.000 0.562 28 S N 0.900 116.647 115.700 0.078 0.000 2.767 28 S HA 0.356 4.825 4.470 -0.001 0.000 0.300 28 S C 0.791 175.409 174.600 0.031 0.000 1.123 28 S CA -0.557 57.667 58.200 0.040 0.000 0.992 28 S CB 1.516 64.709 63.200 -0.013 0.000 1.138 28 S HN 0.426 nan 8.310 nan 0.000 0.550 29 E N 0.711 120.924 120.200 0.021 0.000 2.130 29 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 29 E C 1.836 178.428 176.600 -0.013 0.000 0.998 29 E CA 1.516 57.929 56.400 0.021 0.000 0.806 29 E CB -0.189 29.514 29.700 0.006 0.000 0.738 29 E HN 0.670 nan 8.360 nan 0.000 0.459 30 K N 0.581 120.949 120.400 -0.053 0.000 2.026 30 K HA -0.205 4.115 4.320 -0.001 0.000 0.208 30 K C 1.353 177.866 176.600 -0.146 0.000 1.048 30 K CA 1.738 57.974 56.287 -0.086 0.000 0.929 30 K CB -0.054 32.388 32.500 -0.096 0.000 0.713 30 K HN 0.098 nan 8.250 nan 0.000 0.439 31 D N 0.957 121.211 120.400 -0.242 0.000 2.123 31 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 31 D C 2.108 178.216 176.300 -0.321 0.000 0.992 31 D CA 1.117 54.828 54.000 -0.483 0.000 0.833 31 D CB -0.173 40.061 40.800 -0.942 0.000 0.954 31 D HN 0.255 nan 8.370 nan 0.000 0.455 32 L N 0.433 121.617 121.223 -0.066 0.000 2.056 32 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 32 L C 2.708 179.589 176.870 0.018 0.000 1.078 32 L CA 0.834 55.694 54.840 0.032 0.000 0.749 32 L CB -0.323 41.860 42.059 0.208 0.000 0.901 32 L HN -0.065 nan 8.230 nan 0.000 0.433 33 R N 0.394 120.928 120.500 0.056 0.000 2.096 33 R HA -0.243 4.096 4.340 -0.001 0.000 0.240 33 R C 2.180 178.506 176.300 0.044 0.000 1.139 33 R CA 1.853 58.001 56.100 0.080 0.000 0.952 33 R CB -0.075 30.239 30.300 0.024 0.000 0.854 33 R HN 0.193 nan 8.270 nan 0.000 0.436 34 E N 0.434 120.609 120.200 -0.041 0.000 2.085 34 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 34 E C 1.774 178.340 176.600 -0.057 0.000 0.994 34 E CA 1.394 57.756 56.400 -0.065 0.000 0.801 34 E CB -0.279 29.341 29.700 -0.134 0.000 0.743 34 E HN 0.290 nan 8.360 nan 0.000 0.453 35 L N -0.614 120.545 121.223 -0.106 0.000 2.017 35 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 35 L C 1.799 178.678 176.870 0.015 0.000 1.073 35 L CA 1.729 56.508 54.840 -0.101 0.000 0.745 35 L CB -0.418 41.516 42.059 -0.209 0.000 0.894 35 L HN 0.075 nan 8.230 nan 0.000 0.432 36 F N 0.157 120.251 119.950 0.240 0.000 2.293 36 F HA -0.009 4.517 4.527 -0.001 0.000 0.297 36 F C 2.461 178.466 175.800 0.341 0.000 1.089 36 F CA 0.930 59.154 58.000 0.373 0.000 1.377 36 F CB -0.711 38.422 39.000 0.223 0.000 1.051 36 F HN 0.194 nan 8.300 nan 0.000 0.511 37 E N 0.042 120.429 120.200 0.311 0.000 2.338 37 E HA -0.174 4.175 4.350 -0.001 0.000 0.197 37 E C 2.023 178.671 176.600 0.080 0.000 1.007 37 E CA 0.408 56.931 56.400 0.205 0.000 0.849 37 E CB -0.132 29.639 29.700 0.118 0.000 0.774 37 E HN 0.491 nan 8.360 nan 0.000 0.506 38 Q N -0.637 119.115 119.800 -0.079 0.000 2.234 38 Q HA -0.193 4.147 4.340 -0.001 0.000 0.206 38 Q C 1.050 176.773 176.000 -0.461 0.000 0.980 38 Q CA 1.321 56.887 55.803 -0.394 0.000 0.869 38 Q CB -0.065 28.190 28.738 -0.804 0.000 0.912 38 Q HN 0.535 nan 8.270 nan 0.000 0.436 39 Y N -0.984 119.437 120.300 0.202 0.000 2.535 39 Y HA 0.407 4.956 4.550 -0.001 0.000 0.266 39 Y C 1.268 177.256 175.900 0.147 0.000 1.088 39 Y CA 0.284 58.477 58.100 0.156 0.000 1.285 39 Y CB 1.045 39.596 38.460 0.151 0.000 1.166 39 Y HN 0.045 nan 8.280 nan 0.000 0.525 40 G N -0.595 108.424 108.800 0.365 0.000 2.368 40 G HA2 0.514 4.474 3.960 -0.001 0.000 0.293 40 G HA3 0.514 4.474 3.960 -0.001 0.000 0.293 40 G C -1.581 173.579 174.900 0.433 0.000 1.467 40 G CA -0.550 44.751 45.100 0.336 0.000 0.804 40 G HN 0.181 nan 8.290 nan 0.000 0.535 41 A N -0.524 122.529 122.820 0.387 0.000 2.477 41 A HA 0.575 4.894 4.320 -0.001 0.000 0.246 41 A C 0.158 178.014 177.584 0.453 0.000 1.078 41 A CA -0.026 52.253 52.037 0.403 0.000 0.770 41 A CB 0.564 19.802 19.000 0.397 0.000 1.011 41 A HN 1.416 nan 8.150 nan 0.000 0.494 42 V N 3.704 123.776 119.914 0.265 0.000 2.384 42 V HA 0.151 4.271 4.120 -0.001 0.000 0.287 42 V C 0.649 176.701 176.094 -0.071 0.000 1.020 42 V CA -0.191 62.088 62.300 -0.036 0.000 0.850 42 V CB 1.007 32.765 31.823 -0.109 0.000 0.987 42 V HN 0.994 nan 8.190 nan 0.000 0.436 43 Y N 4.284 124.246 120.300 -0.562 0.000 2.206 43 Y HA 0.171 4.721 4.550 -0.001 0.000 0.292 43 Y C 0.930 176.678 175.900 -0.252 0.000 1.123 43 Y CA 1.551 59.274 58.100 -0.628 0.000 1.142 43 Y CB 0.445 38.346 38.460 -0.931 0.000 1.006 43 Y HN 0.680 nan 8.280 nan 0.000 0.518 44 E N 0.064 119.987 120.200 -0.463 0.000 2.375 44 E HA 0.415 4.764 4.350 -0.001 0.000 0.280 44 E C -1.964 174.503 176.600 -0.221 0.000 0.972 44 E CA -0.737 55.397 56.400 -0.442 0.000 0.782 44 E CB 1.486 30.834 29.700 -0.586 0.000 1.229 44 E HN 0.020 nan 8.360 nan 0.000 0.439 45 I N 3.064 123.553 120.570 -0.135 0.000 2.545 45 I HA 0.426 4.596 4.170 -0.001 0.000 0.292 45 I C -0.805 175.317 176.117 0.008 0.000 1.040 45 I CA -0.834 60.446 61.300 -0.034 0.000 1.068 45 I CB 1.705 39.719 38.000 0.025 0.000 1.251 45 I HN 0.526 nan 8.210 nan 0.000 0.424 46 N N 5.529 124.273 118.700 0.074 0.000 2.558 46 N HA 0.242 4.982 4.740 -0.001 0.000 0.285 46 N C -1.484 174.079 175.510 0.090 0.000 1.112 46 N CA -0.227 52.887 53.050 0.106 0.000 0.857 46 N CB 1.871 40.474 38.487 0.193 0.000 1.376 46 N HN 0.225 nan 8.380 nan 0.000 0.526 47 V N 3.691 123.634 119.914 0.048 0.000 2.555 47 V HA 0.212 4.331 4.120 -0.001 0.000 0.286 47 V C 0.583 176.681 176.094 0.006 0.000 1.044 47 V CA -0.452 61.852 62.300 0.007 0.000 1.026 47 V CB 0.699 32.537 31.823 0.025 0.000 0.981 47 V HN 0.466 nan 8.190 nan 0.000 0.480 48 L N 7.068 128.259 121.223 -0.054 0.000 2.410 48 L HA 0.347 4.687 4.340 -0.001 0.000 0.273 48 L C 0.625 177.501 176.870 0.011 0.000 1.144 48 L CA 0.882 55.715 54.840 -0.011 0.000 0.863 48 L CB 0.095 42.120 42.059 -0.056 0.000 1.140 48 L HN 0.557 nan 8.230 nan 0.000 0.463 49 R N 1.318 121.839 120.500 0.035 0.000 2.778 49 R HA 0.422 4.762 4.340 -0.001 0.000 0.277 49 R C -1.120 175.197 176.300 0.028 0.000 0.977 49 R CA -0.997 55.119 56.100 0.027 0.000 0.950 49 R CB 1.778 32.095 30.300 0.028 0.000 1.165 49 R HN 0.459 nan 8.270 nan 0.000 0.474 50 D N 1.176 121.589 120.400 0.021 0.000 2.414 50 D HA 0.174 4.813 4.640 -0.001 0.000 0.232 50 D C -0.224 176.085 176.300 0.016 0.000 1.070 50 D CA -0.388 53.623 54.000 0.018 0.000 0.839 50 D CB 1.010 41.818 40.800 0.014 0.000 1.079 50 D HN 0.387 nan 8.370 nan 0.000 0.521 51 R N 1.903 122.412 120.500 0.016 0.000 2.609 51 R HA 0.089 4.428 4.340 -0.001 0.000 0.326 51 R C 1.601 177.907 176.300 0.011 0.000 1.090 51 R CA 0.003 56.111 56.100 0.014 0.000 1.072 51 R CB 0.355 30.664 30.300 0.015 0.000 1.330 51 R HN 0.398 nan 8.270 nan 0.000 0.572 52 S N 0.125 115.831 115.700 0.010 0.000 2.423 52 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 52 S C 0.889 175.493 174.600 0.007 0.000 1.014 52 S CA 0.487 58.691 58.200 0.008 0.000 0.965 52 S CB -0.064 63.140 63.200 0.008 0.000 0.785 52 S HN 0.473 nan 8.310 nan 0.000 0.495 53 Q N -0.152 119.652 119.800 0.007 0.000 2.693 53 Q HA 0.509 4.849 4.340 -0.001 0.000 0.306 53 Q C -1.581 174.422 176.000 0.006 0.000 0.969 53 Q CA -1.170 54.636 55.803 0.005 0.000 0.757 53 Q CB 0.430 29.171 28.738 0.004 0.000 1.494 53 Q HN 0.093 nan 8.270 nan 0.000 0.459 54 N N 1.454 120.157 118.700 0.005 0.000 2.434 54 N HA 0.429 5.168 4.740 -0.001 0.000 0.272 54 N C -2.259 173.254 175.510 0.004 0.000 1.040 54 N CA -1.000 52.053 53.050 0.005 0.000 0.956 54 N CB 0.950 39.439 38.487 0.004 0.000 1.108 54 N HN 0.514 nan 8.380 nan 0.000 0.481 55 P HA 0.515 nan 4.420 nan 0.000 0.283 55 P C -2.820 174.485 177.300 0.007 0.000 1.278 55 P CA -1.521 61.582 63.100 0.006 0.000 0.834 55 P CB 0.064 31.767 31.700 0.006 0.000 1.150 56 P HA 0.153 nan 4.420 nan 0.000 0.267 56 P C -0.519 176.788 177.300 0.011 0.000 1.200 56 P CA 0.281 63.388 63.100 0.011 0.000 0.772 56 P CB 0.385 32.092 31.700 0.013 0.000 0.855 57 Q N 1.235 121.043 119.800 0.012 0.000 2.359 57 Q HA 0.402 4.741 4.340 -0.001 0.000 0.274 57 Q C -0.714 175.294 176.000 0.012 0.000 1.074 57 Q CA -0.798 55.012 55.803 0.011 0.000 0.810 57 Q CB 1.733 30.476 28.738 0.008 0.000 1.342 57 Q HN 0.400 nan 8.270 nan 0.000 0.427 58 S N 1.887 117.595 115.700 0.013 0.000 2.549 58 S HA 0.066 4.536 4.470 -0.001 0.000 0.286 58 S C 0.411 175.010 174.600 -0.002 0.000 1.314 58 S CA 0.239 58.444 58.200 0.008 0.000 1.062 58 S CB 0.449 63.658 63.200 0.015 0.000 0.865 58 S HN 0.635 nan 8.310 nan 0.000 0.498 59 K N 3.099 123.494 120.400 -0.008 0.000 2.458 59 K HA 0.178 4.497 4.320 -0.001 0.000 0.194 59 K C 1.183 177.767 176.600 -0.027 0.000 1.024 59 K CA 0.489 56.770 56.287 -0.009 0.000 1.108 59 K CB -0.046 32.458 32.500 0.006 0.000 0.846 59 K HN 0.982 nan 8.250 nan 0.000 0.518 60 G N 1.841 110.612 108.800 -0.048 0.000 2.137 60 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.237 60 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.237 60 G C 0.078 174.902 174.900 -0.127 0.000 1.002 60 G CA 0.086 45.138 45.100 -0.080 0.000 0.702 60 G HN 0.411 nan 8.290 nan 0.000 0.515 61 C N -1.702 117.504 119.300 -0.156 0.000 3.311 61 C HA 0.921 5.380 4.460 -0.001 0.000 0.325 61 C C 0.394 175.191 174.990 -0.322 0.000 1.352 61 C CA -0.799 58.029 59.018 -0.317 0.000 1.308 61 C CB 1.384 28.874 27.740 -0.416 0.000 1.619 61 C HN 1.870 nan 8.230 nan 0.000 0.469 62 C N -0.456 118.566 119.300 -0.462 0.000 3.291 62 C HA 0.903 5.363 4.460 -0.001 0.000 0.316 62 C C -1.428 173.281 174.990 -0.468 0.000 1.391 62 C CA -0.623 58.193 59.018 -0.337 0.000 1.394 62 C CB 0.629 28.332 27.740 -0.062 0.000 1.744 62 C HN 0.877 nan 8.230 nan 0.000 0.461 63 F N 1.051 120.990 119.950 -0.019 0.000 2.443 63 F HA 0.703 5.229 4.527 -0.001 0.000 0.335 63 F C 0.288 176.023 175.800 -0.109 0.000 1.104 63 F CA -0.770 57.213 58.000 -0.027 0.000 1.013 63 F CB 1.877 40.891 39.000 0.023 0.000 1.136 63 F HN 0.673 nan 8.300 nan 0.000 0.470 64 V N 2.979 122.873 119.914 -0.033 0.000 2.531 64 V HA 0.594 4.713 4.120 -0.001 0.000 0.301 64 V C -0.749 175.165 176.094 -0.301 0.000 1.034 64 V CA -0.136 61.974 62.300 -0.317 0.000 0.865 64 V CB 1.888 33.206 31.823 -0.842 0.000 0.995 64 V HN 0.792 nan 8.190 nan 0.000 0.424 65 T N 8.220 122.602 114.554 -0.285 0.000 2.756 65 T HA 0.563 4.913 4.350 -0.001 0.000 0.290 65 T C -0.625 173.903 174.700 -0.288 0.000 0.985 65 T CA 0.137 62.144 62.100 -0.155 0.000 0.955 65 T CB 0.372 69.244 68.868 0.006 0.000 0.930 65 T HN 0.447 nan 8.240 nan 0.000 0.451 66 F N 1.376 121.282 119.950 -0.074 0.000 2.377 66 F HA 0.347 4.873 4.527 -0.001 0.000 0.328 66 F C 1.120 176.882 175.800 -0.063 0.000 1.094 66 F CA -0.894 57.079 58.000 -0.046 0.000 1.093 66 F CB 0.694 39.700 39.000 0.010 0.000 1.214 66 F HN 0.599 nan 8.300 nan 0.000 0.518 67 Y N -0.080 120.375 120.300 0.257 0.000 2.293 67 Y HA -0.075 4.474 4.550 -0.001 0.000 0.291 67 Y C 1.474 177.437 175.900 0.105 0.000 1.137 67 Y CA 1.075 59.256 58.100 0.135 0.000 1.202 67 Y CB -0.376 38.152 38.460 0.114 0.000 0.990 67 Y HN 0.511 nan 8.280 nan 0.000 0.537 68 T N -3.415 111.303 114.554 0.272 0.000 2.906 68 T HA 0.402 4.751 4.350 -0.001 0.000 0.295 68 T C 0.637 175.387 174.700 0.083 0.000 1.061 68 T CA -1.008 61.181 62.100 0.148 0.000 1.000 68 T CB 2.238 71.177 68.868 0.118 0.000 1.103 68 T HN 0.041 nan 8.240 nan 0.000 0.486 69 R N 0.656 121.179 120.500 0.039 0.000 2.120 69 R HA -0.040 4.300 4.340 -0.001 0.000 0.234 69 R C 2.313 178.583 176.300 -0.051 0.000 1.123 69 R CA 1.333 57.429 56.100 -0.006 0.000 0.975 69 R CB -0.255 30.044 30.300 -0.002 0.000 0.866 69 R HN 0.740 nan 8.270 nan 0.000 0.446 70 K N 1.164 121.548 120.400 -0.026 0.000 2.063 70 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 70 K C 2.099 178.644 176.600 -0.091 0.000 1.048 70 K CA 1.526 57.789 56.287 -0.039 0.000 0.928 70 K CB -0.117 32.380 32.500 -0.004 0.000 0.713 70 K HN 0.139 nan 8.250 nan 0.000 0.442 71 A N 1.150 123.909 122.820 -0.102 0.000 1.877 71 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 71 A C 2.390 179.573 177.584 -0.668 0.000 1.186 71 A CA 1.955 53.858 52.037 -0.223 0.000 0.620 71 A CB -0.976 17.997 19.000 -0.045 0.000 0.822 71 A HN 0.516 nan 8.150 nan 0.000 0.443 72 A N -0.490 121.875 122.820 -0.759 0.000 1.908 72 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 72 A C 2.172 179.496 177.584 -0.432 0.000 1.181 72 A CA 1.921 53.457 52.037 -0.836 0.000 0.627 72 A CB -0.646 18.186 19.000 -0.281 0.000 0.818 72 A HN 0.836 nan 8.150 nan 0.000 0.445 73 L N -0.170 120.901 121.223 -0.254 0.000 2.072 73 L HA -0.074 4.266 4.340 -0.001 0.000 0.205 73 L C 2.084 178.864 176.870 -0.150 0.000 1.079 73 L CA 2.370 57.117 54.840 -0.155 0.000 0.752 73 L CB -0.671 41.331 42.059 -0.095 0.000 0.906 73 L HN 0.506 nan 8.230 nan 0.000 0.436 74 E N -0.244 119.866 120.200 -0.151 0.000 2.110 74 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 74 E C 2.188 178.680 176.600 -0.180 0.000 0.988 74 E CA 1.143 57.485 56.400 -0.096 0.000 0.804 74 E CB -0.296 29.397 29.700 -0.012 0.000 0.745 74 E HN 0.672 nan 8.360 nan 0.000 0.458 75 A N 1.120 123.782 122.820 -0.262 0.000 1.902 75 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 75 A C 2.124 179.546 177.584 -0.269 0.000 1.181 75 A CA 1.626 53.450 52.037 -0.356 0.000 0.623 75 A CB -0.515 18.400 19.000 -0.142 0.000 0.818 75 A HN 0.225 nan 8.150 nan 0.000 0.443 76 Q N -0.353 119.346 119.800 -0.168 0.000 2.050 76 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 76 Q C 1.788 177.761 176.000 -0.045 0.000 0.980 76 Q CA 1.764 57.525 55.803 -0.070 0.000 0.840 76 Q CB -0.196 28.490 28.738 -0.087 0.000 0.898 76 Q HN 0.651 nan 8.270 nan 0.000 0.424 77 N N 0.262 118.915 118.700 -0.078 0.000 2.149 77 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 77 N C 1.527 177.001 175.510 -0.061 0.000 1.019 77 N CA 1.388 54.412 53.050 -0.043 0.000 0.857 77 N CB -0.334 38.130 38.487 -0.039 0.000 0.997 77 N HN 0.346 nan 8.380 nan 0.000 0.426 78 A N 0.217 122.940 122.820 -0.163 0.000 1.968 78 A HA 0.061 4.381 4.320 -0.001 0.000 0.217 78 A C 2.196 179.697 177.584 -0.139 0.000 1.169 78 A CA 0.839 52.762 52.037 -0.191 0.000 0.638 78 A CB -0.136 18.571 19.000 -0.488 0.000 0.812 78 A HN 0.204 nan 8.150 nan 0.000 0.446 79 L N -2.630 118.515 121.223 -0.130 0.000 2.526 79 L HA 0.166 4.506 4.340 -0.001 0.000 0.210 79 L C 0.939 177.826 176.870 0.027 0.000 1.048 79 L CA -0.181 54.636 54.840 -0.037 0.000 0.852 79 L CB -0.318 41.742 42.059 0.001 0.000 1.128 79 L HN 0.494 nan 8.230 nan 0.000 0.482 80 H N 2.199 121.254 119.070 -0.026 0.000 3.046 80 H HA 0.096 4.651 4.556 -0.001 0.000 0.303 80 H C 0.149 175.476 175.328 -0.001 0.000 1.002 80 H CA 0.347 56.393 56.048 -0.003 0.000 1.460 80 H CB -0.045 29.716 29.762 -0.001 0.000 1.493 80 H HN 0.166 nan 8.280 nan 0.000 0.559 84 V N 5.239 125.135 119.914 -0.031 0.000 2.350 84 V HA 0.326 4.445 4.120 -0.001 0.000 0.276 84 V C 0.081 176.131 176.094 -0.072 0.000 1.028 84 V CA -0.900 61.369 62.300 -0.051 0.000 0.860 84 V CB 0.819 32.621 31.823 -0.034 0.000 0.990 84 V HN 0.594 nan 8.190 nan 0.000 0.453 85 L N 7.312 128.443 121.223 -0.152 0.000 2.464 85 L HA 0.403 4.742 4.340 -0.001 0.000 0.264 85 L C -1.875 174.893 176.870 -0.171 0.000 1.199 85 L CA -1.913 52.783 54.840 -0.240 0.000 0.818 85 L CB -0.388 41.322 42.059 -0.582 0.000 1.102 85 L HN 0.433 nan 8.230 nan 0.000 0.473 86 P HA 0.259 nan 4.420 nan 0.000 0.258 86 P C 0.168 177.426 177.300 -0.069 0.000 1.172 86 P CA 0.965 64.056 63.100 -0.014 0.000 0.762 86 P CB 0.014 31.783 31.700 0.115 0.000 0.764 90 H N 0.521 119.618 119.070 0.045 0.000 2.961 90 H HA 0.248 4.804 4.556 -0.001 0.000 0.371 90 H C -2.731 172.568 175.328 -0.047 0.000 1.190 90 H CA -1.703 54.341 56.048 -0.007 0.000 1.138 90 H CB 2.439 32.194 29.762 -0.012 0.000 1.816 90 H HN 0.050 nan 8.280 nan 0.000 0.551 91 P HA 0.189 nan 4.420 nan 0.000 0.276 91 P C 0.438 177.714 177.300 -0.040 0.000 1.244 91 P CA -0.421 62.667 63.100 -0.020 0.000 0.801 91 P CB 1.235 32.903 31.700 -0.053 0.000 1.006 92 I N 1.542 122.081 120.570 -0.053 0.000 2.919 92 I HA -0.132 4.037 4.170 -0.001 0.000 0.303 92 I C 1.299 177.413 176.117 -0.005 0.000 1.221 92 I CA 0.966 62.249 61.300 -0.028 0.000 1.444 92 I CB -0.081 37.924 38.000 0.009 0.000 1.331 92 I HN 0.262 nan 8.210 nan 0.000 0.572 96 P HA 0.103 nan 4.420 nan 0.000 0.268 96 P C -0.691 176.680 177.300 0.119 0.000 1.205 96 P CA -0.094 63.055 63.100 0.082 0.000 0.771 96 P CB 0.724 32.444 31.700 0.033 0.000 0.858 97 A N 2.472 125.385 122.820 0.155 0.000 2.406 97 A HA 0.050 4.370 4.320 -0.001 0.000 0.243 97 A C 1.207 178.820 177.584 0.049 0.000 1.082 97 A CA -0.003 52.146 52.037 0.187 0.000 0.786 97 A CB -0.093 18.996 19.000 0.148 0.000 1.029 97 A HN 0.527 nan 8.150 nan 0.000 0.495 98 D N 0.714 121.126 120.400 0.020 0.000 2.178 98 D HA -0.142 4.497 4.640 -0.001 0.000 0.201 98 D C 2.286 178.557 176.300 -0.049 0.000 0.980 98 D CA 2.008 55.989 54.000 -0.032 0.000 0.842 98 D CB -0.276 40.493 40.800 -0.050 0.000 0.948 98 D HN 0.666 nan 8.370 nan 0.000 0.472 99 S N 0.266 115.917 115.700 -0.082 0.000 2.469 99 S HA -0.110 4.360 4.470 -0.001 0.000 0.238 99 S C 1.473 176.026 174.600 -0.078 0.000 0.998 99 S CA 0.679 58.816 58.200 -0.105 0.000 0.957 99 S CB -0.035 63.055 63.200 -0.183 0.000 0.764 99 S HN 0.132 nan 8.310 nan 0.000 0.514 100 E N 1.293 121.458 120.200 -0.057 0.000 2.442 100 E HA 0.161 4.510 4.350 -0.001 0.000 0.195 100 E C 0.022 176.604 176.600 -0.030 0.000 1.030 100 E CA 0.189 56.566 56.400 -0.039 0.000 0.869 100 E CB -0.047 29.641 29.700 -0.019 0.000 0.857 100 E HN 0.643 nan 8.360 nan 0.000 0.505 101 K N 1.703 122.084 120.400 -0.032 0.000 2.436 101 K HA -0.006 4.314 4.320 -0.001 0.000 0.282 101 K C 0.684 177.266 176.600 -0.029 0.000 1.044 101 K CA 0.077 56.348 56.287 -0.028 0.000 1.028 101 K CB 0.561 33.043 32.500 -0.031 0.000 0.919 101 K HN -0.091 nan 8.250 nan 0.000 0.474 102 N N 1.979 120.666 118.700 -0.022 0.000 2.648 102 N HA -0.003 4.737 4.740 -0.001 0.000 0.234 102 N C -0.282 175.217 175.510 -0.018 0.000 1.034 102 N CA 0.367 53.405 53.050 -0.021 0.000 1.205 102 N CB 0.343 38.822 38.487 -0.014 0.000 1.573 102 N HN 0.424 nan 8.380 nan 0.000 0.615 103 N N 1.504 120.198 118.700 -0.008 0.000 3.103 103 N HA 0.195 4.935 4.740 -0.001 0.000 0.305 103 N C -0.857 174.650 175.510 -0.005 0.000 1.232 103 N CA -0.312 52.737 53.050 -0.001 0.000 1.190 103 N CB 0.173 38.669 38.487 0.014 0.000 1.461 103 N HN 0.334 nan 8.380 nan 0.000 0.538 104 A N 0.693 123.502 122.820 -0.018 0.000 2.598 104 A HA -0.054 4.265 4.320 -0.001 0.000 0.239 104 A C 1.641 179.221 177.584 -0.007 0.000 1.032 104 A CA -0.101 51.923 52.037 -0.022 0.000 0.760 104 A CB 0.351 19.329 19.000 -0.036 0.000 0.946 104 A HN 0.367 nan 8.150 nan 0.000 0.512 105 V N 2.821 122.732 119.914 -0.006 0.000 2.332 105 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 105 V C 2.225 178.328 176.094 0.014 0.000 1.055 105 V CA 2.598 64.903 62.300 0.007 0.000 1.038 105 V CB -1.034 30.782 31.823 -0.010 0.000 0.651 105 V HN 1.008 nan 8.190 nan 0.000 0.450 106 E N -0.026 120.168 120.200 -0.010 0.000 2.267 106 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 106 E C 1.015 177.618 176.600 0.005 0.000 0.998 106 E CA 1.272 57.667 56.400 -0.010 0.000 0.830 106 E CB -0.127 29.553 29.700 -0.033 0.000 0.751 106 E HN 0.607 nan 8.360 nan 0.000 0.491 107 D N -0.526 119.863 120.400 -0.018 0.000 2.402 107 D HA 0.115 4.754 4.640 -0.001 0.000 0.216 107 D C 0.792 177.096 176.300 0.007 0.000 1.128 107 D CA 0.119 54.062 54.000 -0.095 0.000 0.833 107 D CB 0.464 41.179 40.800 -0.142 0.000 0.971 107 D HN 0.021 nan 8.370 nan 0.000 0.503 108 R N 0.010 120.594 120.500 0.140 0.000 2.549 108 R HA 0.161 4.500 4.340 -0.001 0.000 0.344 108 R C 0.337 176.819 176.300 0.303 0.000 0.979 108 R CA -0.158 56.086 56.100 0.240 0.000 1.140 108 R CB 1.348 31.744 30.300 0.160 0.000 1.377 108 R HN -0.145 nan 8.270 nan 0.000 0.541 109 K N 1.551 122.129 120.400 0.297 0.000 2.244 109 K HA 0.383 4.702 4.320 -0.001 0.000 0.260 109 K C -0.992 175.790 176.600 0.302 0.000 0.951 109 K CA -0.395 56.037 56.287 0.243 0.000 0.826 109 K CB 1.175 33.766 32.500 0.151 0.000 1.108 109 K HN -0.034 nan 8.250 nan 0.000 0.433 110 L N 4.632 125.975 121.223 0.199 0.000 2.309 110 L HA 0.422 4.761 4.340 -0.001 0.000 0.282 110 L C -0.239 176.737 176.870 0.178 0.000 1.036 110 L CA -1.099 53.800 54.840 0.098 0.000 0.806 110 L CB 0.991 42.994 42.059 -0.092 0.000 1.220 110 L HN 0.578 nan 8.230 nan 0.000 0.429 111 F N 4.879 124.853 119.950 0.040 0.000 2.420 111 F HA 0.434 4.961 4.527 -0.001 0.000 0.352 111 F C -0.273 175.429 175.800 -0.164 0.000 1.108 111 F CA -0.559 57.367 58.000 -0.124 0.000 1.162 111 F CB 0.551 39.519 39.000 -0.053 0.000 1.118 111 F HN 0.128 nan 8.300 nan 0.000 0.510 112 I N 6.658 126.637 120.570 -0.985 0.000 2.354 112 I HA 0.395 4.565 4.170 -0.001 0.000 0.286 112 I C 0.526 175.996 176.117 -1.078 0.000 1.007 112 I CA -0.380 60.486 61.300 -0.723 0.000 1.167 112 I CB 0.406 38.142 38.000 -0.441 0.000 1.320 112 I HN 0.714 nan 8.210 nan 0.000 0.458 116 S N 2.137 117.825 115.700 -0.020 0.000 2.558 116 S HA 0.184 4.654 4.470 -0.001 0.000 0.288 116 S C 0.896 175.487 174.600 -0.016 0.000 1.318 116 S CA 0.059 58.249 58.200 -0.015 0.000 1.056 116 S CB 0.712 63.905 63.200 -0.012 0.000 0.853 116 S HN 0.778 nan 8.310 nan 0.000 0.505 117 K N 2.738 123.131 120.400 -0.012 0.000 2.442 117 K HA -0.007 4.313 4.320 -0.001 0.000 0.198 117 K C 1.562 178.157 176.600 -0.008 0.000 1.042 117 K CA 0.894 57.174 56.287 -0.011 0.000 0.958 117 K CB 0.004 32.500 32.500 -0.006 0.000 0.766 117 K HN 0.575 nan 8.250 nan 0.000 0.474 118 K N 0.071 120.466 120.400 -0.008 0.000 2.418 118 K HA 0.055 4.374 4.320 -0.001 0.000 0.195 118 K C 0.416 177.012 176.600 -0.006 0.000 1.035 118 K CA -0.050 56.234 56.287 -0.006 0.000 1.003 118 K CB 0.172 32.668 32.500 -0.005 0.000 0.793 118 K HN 0.040 nan 8.250 nan 0.000 0.494 119 C N 2.190 121.486 119.300 -0.007 0.000 2.596 119 C HA 0.036 4.495 4.460 -0.001 0.000 0.414 119 C C 1.046 176.033 174.990 -0.004 0.000 1.396 119 C CA 0.075 59.090 59.018 -0.004 0.000 1.698 119 C CB -0.306 27.430 27.740 -0.006 0.000 2.572 119 C HN 0.296 nan 8.230 nan 0.000 0.604 120 T N 1.747 116.302 114.554 0.001 0.000 2.927 120 T HA 0.122 4.471 4.350 -0.001 0.000 0.281 120 T C 1.243 175.945 174.700 0.004 0.000 0.998 120 T CA -0.345 61.755 62.100 0.001 0.000 1.019 120 T CB 1.135 70.004 68.868 0.002 0.000 1.061 120 T HN 0.880 nan 8.240 nan 0.000 0.518 121 E N 1.614 121.815 120.200 0.001 0.000 2.097 121 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 121 E C 1.732 178.336 176.600 0.008 0.000 1.000 121 E CA 1.754 58.155 56.400 0.001 0.000 0.804 121 E CB -0.043 29.657 29.700 -0.001 0.000 0.740 121 E HN 0.570 nan 8.360 nan 0.000 0.454 122 N N 0.711 119.416 118.700 0.008 0.000 2.142 122 N HA -0.162 4.577 4.740 -0.001 0.000 0.186 122 N C 1.390 176.911 175.510 0.020 0.000 1.023 122 N CA 1.786 54.842 53.050 0.010 0.000 0.852 122 N CB -0.127 38.363 38.487 0.005 0.000 0.998 122 N HN 0.163 nan 8.380 nan 0.000 0.424 123 D N 0.241 120.653 120.400 0.019 0.000 2.116 123 D HA -0.161 4.478 4.640 -0.001 0.000 0.193 123 D C 1.830 178.163 176.300 0.055 0.000 0.998 123 D CA 0.915 54.929 54.000 0.024 0.000 0.836 123 D CB -0.200 40.609 40.800 0.016 0.000 0.951 123 D HN 0.325 nan 8.370 nan 0.000 0.449 124 I N 0.849 121.465 120.570 0.077 0.000 2.252 124 I HA -0.142 4.027 4.170 -0.001 0.000 0.245 124 I C 2.436 178.685 176.117 0.219 0.000 1.102 124 I CA 0.827 62.230 61.300 0.172 0.000 1.385 124 I CB -0.861 37.205 38.000 0.109 0.000 1.064 124 I HN 0.003 nan 8.210 nan 0.000 0.414 125 R N 0.289 120.851 120.500 0.103 0.000 2.096 125 R HA -0.117 4.223 4.340 -0.001 0.000 0.240 125 R C 1.180 177.541 176.300 0.101 0.000 1.139 125 R CA 0.864 57.012 56.100 0.080 0.000 0.952 125 R CB -0.483 29.831 30.300 0.024 0.000 0.854 125 R HN 0.164 nan 8.270 nan 0.000 0.436 129 S N -0.058 115.769 115.700 0.212 0.000 2.447 129 S HA -0.145 4.324 4.470 -0.001 0.000 0.233 129 S C 2.148 176.768 174.600 0.034 0.000 1.006 129 S CA 1.488 59.767 58.200 0.133 0.000 0.957 129 S CB -0.184 63.046 63.200 0.051 0.000 0.773 129 S HN 0.475 nan 8.310 nan 0.000 0.507 130 S N 0.408 115.980 115.700 -0.213 0.000 2.507 130 S HA 0.021 4.491 4.470 -0.001 0.000 0.235 130 S C 1.128 175.494 174.600 -0.390 0.000 0.988 130 S CA 0.582 58.550 58.200 -0.387 0.000 0.944 130 S CB -0.528 62.308 63.200 -0.607 0.000 0.762 130 S HN 0.460 nan 8.310 nan 0.000 0.526 131 F N 1.816 121.868 119.950 0.170 0.000 2.749 131 F HA 0.559 5.086 4.527 -0.001 0.000 0.300 131 F C 1.522 177.374 175.800 0.086 0.000 1.103 131 F CA 0.061 58.112 58.000 0.085 0.000 1.342 131 F CB 0.206 39.216 39.000 0.016 0.000 1.098 131 F HN 0.511 nan 8.300 nan 0.000 0.586 132 G N -0.121 108.913 108.800 0.391 0.000 2.359 132 G HA2 0.123 4.082 3.960 -0.001 0.000 0.293 132 G HA3 0.123 4.082 3.960 -0.001 0.000 0.293 132 G C -1.741 173.401 174.900 0.403 0.000 1.300 132 G CA -1.193 44.121 45.100 0.357 0.000 0.888 132 G HN 0.013 nan 8.290 nan 0.000 0.541 133 Q N -0.353 119.623 119.800 0.293 0.000 2.304 133 Q HA 0.573 4.913 4.340 -0.001 0.000 0.260 133 Q C -0.298 175.772 176.000 0.116 0.000 0.965 133 Q CA -0.257 55.648 55.803 0.170 0.000 0.898 133 Q CB 0.537 29.342 28.738 0.111 0.000 1.196 133 Q HN 0.425 nan 8.270 nan 0.000 0.402 134 I N 4.389 124.936 120.570 -0.038 0.000 2.312 134 I HA 0.082 4.252 4.170 -0.001 0.000 0.290 134 I C 1.033 177.084 176.117 -0.109 0.000 1.008 134 I CA -0.117 61.049 61.300 -0.224 0.000 1.226 134 I CB 1.306 39.129 38.000 -0.295 0.000 1.371 134 I HN 0.859 nan 8.210 nan 0.000 0.468 135 E N 5.941 126.088 120.200 -0.088 0.000 2.299 135 E HA 0.023 4.372 4.350 -0.001 0.000 0.193 135 E C 0.327 176.897 176.600 -0.049 0.000 0.998 135 E CA 0.598 56.974 56.400 -0.039 0.000 0.851 135 E CB 0.650 30.345 29.700 -0.007 0.000 0.795 135 E HN 0.705 nan 8.360 nan 0.000 0.492 136 E N -0.673 119.479 120.200 -0.079 0.000 2.380 136 E HA 0.316 4.665 4.350 -0.001 0.000 0.281 136 E C -2.309 174.242 176.600 -0.082 0.000 0.999 136 E CA -0.877 55.487 56.400 -0.059 0.000 0.800 136 E CB 2.147 31.827 29.700 -0.033 0.000 1.228 136 E HN 0.130 nan 8.360 nan 0.000 0.436 137 C N 4.413 123.682 119.300 -0.051 0.000 2.599 137 C HA 0.634 5.093 4.460 -0.001 0.000 0.354 137 C C -1.497 173.489 174.990 -0.007 0.000 1.092 137 C CA -0.413 58.575 59.018 -0.050 0.000 1.280 137 C CB 0.722 28.419 27.740 -0.072 0.000 1.829 137 C HN 0.772 nan 8.230 nan 0.000 0.454 138 R N 6.395 126.913 120.500 0.031 0.000 2.513 138 R HA 0.583 4.923 4.340 -0.001 0.000 0.301 138 R C -0.903 175.420 176.300 0.038 0.000 0.968 138 R CA -0.640 55.493 56.100 0.056 0.000 0.872 138 R CB 0.993 31.362 30.300 0.114 0.000 1.177 138 R HN 0.720 nan 8.270 nan 0.000 0.444 139 I N 5.265 125.841 120.570 0.010 0.000 2.416 139 I HA 0.117 4.287 4.170 -0.001 0.000 0.288 139 I C 0.213 176.340 176.117 0.017 0.000 1.051 139 I CA -0.728 60.563 61.300 -0.016 0.000 1.375 139 I CB 0.565 38.556 38.000 -0.015 0.000 1.407 139 I HN 0.477 nan 8.210 nan 0.000 0.516 140 L N 8.185 129.410 121.223 0.004 0.000 2.360 140 L HA 0.270 4.609 4.340 -0.001 0.000 0.276 140 L C 0.653 177.541 176.870 0.029 0.000 1.121 140 L CA 0.466 55.335 54.840 0.049 0.000 0.845 140 L CB -0.109 41.988 42.059 0.063 0.000 1.143 140 L HN 0.494 nan 8.230 nan 0.000 0.452 141 R N 1.370 121.893 120.500 0.038 0.000 2.807 141 R HA 0.731 5.070 4.340 -0.001 0.000 0.276 141 R C 0.079 176.397 176.300 0.030 0.000 0.979 141 R CA -0.843 55.273 56.100 0.026 0.000 0.928 141 R CB 1.791 32.103 30.300 0.020 0.000 1.191 141 R HN 0.755 nan 8.270 nan 0.000 0.471 142 G N 0.828 109.642 108.800 0.024 0.000 2.532 142 G HA2 0.257 4.216 3.960 -0.001 0.000 0.291 142 G HA3 0.257 4.216 3.960 -0.001 0.000 0.291 142 G C -1.709 173.203 174.900 0.019 0.000 1.349 142 G CA -1.074 44.040 45.100 0.023 0.000 1.038 142 G HN 0.313 nan 8.290 nan 0.000 0.518 143 P HA -0.010 nan 4.420 nan 0.000 0.218 143 P C 0.678 177.985 177.300 0.012 0.000 1.148 143 P CA 1.005 64.114 63.100 0.014 0.000 0.822 143 P CB 0.260 31.967 31.700 0.013 0.000 0.784 144 D N -1.732 118.674 120.400 0.011 0.000 2.336 144 D HA 0.162 4.802 4.640 -0.001 0.000 0.228 144 D C 1.441 177.746 176.300 0.008 0.000 1.120 144 D CA 0.617 54.623 54.000 0.009 0.000 0.839 144 D CB -0.286 40.518 40.800 0.008 0.000 0.932 144 D HN 0.140 nan 8.370 nan 0.000 0.509 145 G N 0.992 109.798 108.800 0.010 0.000 2.184 145 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.264 145 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.264 145 G C 0.376 175.281 174.900 0.008 0.000 0.975 145 G CA -0.090 45.016 45.100 0.010 0.000 0.642 145 G HN 0.376 nan 8.290 nan 0.000 0.536 146 L N 1.573 122.801 121.223 0.008 0.000 2.410 146 L HA 0.428 4.767 4.340 -0.001 0.000 0.273 146 L C 1.395 178.269 176.870 0.007 0.000 1.152 146 L CA 0.002 54.846 54.840 0.007 0.000 0.855 146 L CB 1.271 43.334 42.059 0.007 0.000 1.129 146 L HN 0.232 nan 8.230 nan 0.000 0.463 147 S N 2.564 118.266 115.700 0.003 0.000 2.558 147 S HA 0.038 4.507 4.470 -0.001 0.000 0.288 147 S C 1.102 175.702 174.600 0.001 0.000 1.318 147 S CA -0.155 58.045 58.200 -0.001 0.000 1.056 147 S CB 0.349 63.544 63.200 -0.009 0.000 0.853 147 S HN 0.598 nan 8.310 nan 0.000 0.505 148 R N 2.863 123.365 120.500 0.003 0.000 2.335 148 R HA 0.186 4.525 4.340 -0.001 0.000 0.223 148 R C 1.508 177.808 176.300 -0.000 0.000 0.940 148 R CA 0.520 56.626 56.100 0.011 0.000 1.086 148 R CB -0.247 30.070 30.300 0.029 0.000 1.073 148 R HN 0.972 nan 8.270 nan 0.000 0.504 149 G N 1.137 109.924 108.800 -0.021 0.000 2.176 149 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.252 149 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.252 149 G C 0.116 174.965 174.900 -0.084 0.000 1.024 149 G CA 0.276 45.354 45.100 -0.037 0.000 0.755 149 G HN 0.494 nan 8.290 nan 0.000 0.507 150 C N -2.586 116.637 119.300 -0.129 0.000 3.318 150 C HA 1.084 5.543 4.460 -0.001 0.000 0.322 150 C C 0.175 174.958 174.990 -0.344 0.000 1.398 150 C CA -0.354 58.481 59.018 -0.306 0.000 1.339 150 C CB 1.624 29.184 27.740 -0.300 0.000 1.668 150 C HN 2.136 nan 8.230 nan 0.000 0.462 151 A N 0.170 122.650 122.820 -0.568 0.000 2.594 151 A HA 0.919 5.238 4.320 -0.001 0.000 0.291 151 A C -1.765 175.425 177.584 -0.658 0.000 1.105 151 A CA -0.405 51.369 52.037 -0.439 0.000 0.694 151 A CB 0.986 19.828 19.000 -0.264 0.000 1.291 151 A HN 0.889 nan 8.150 nan 0.000 0.410 152 F N 0.255 120.138 119.950 -0.111 0.000 2.458 152 F HA 0.616 5.142 4.527 -0.001 0.000 0.336 152 F C -0.018 175.692 175.800 -0.150 0.000 1.114 152 F CA -0.611 57.336 58.000 -0.088 0.000 0.987 152 F CB 2.375 41.370 39.000 -0.007 0.000 1.130 152 F HN 0.263 nan 8.300 nan 0.000 0.458 153 V N 2.353 122.255 119.914 -0.020 0.000 2.483 153 V HA 0.450 4.569 4.120 -0.001 0.000 0.297 153 V C -0.501 175.520 176.094 -0.122 0.000 1.027 153 V CA -0.674 61.513 62.300 -0.189 0.000 0.855 153 V CB 1.978 33.530 31.823 -0.451 0.000 0.995 153 V HN 0.781 nan 8.190 nan 0.000 0.424 154 T N 5.796 120.265 114.554 -0.142 0.000 2.758 154 T HA 0.640 4.989 4.350 -0.001 0.000 0.285 154 T C -0.430 174.185 174.700 -0.141 0.000 0.981 154 T CA -0.053 62.021 62.100 -0.043 0.000 0.965 154 T CB 0.567 69.431 68.868 -0.006 0.000 0.927 154 T HN 0.268 nan 8.240 nan 0.000 0.448 155 F N 1.381 121.357 119.950 0.044 0.000 2.375 155 F HA 0.331 4.857 4.527 -0.001 0.000 0.317 155 F C 2.301 178.134 175.800 0.054 0.000 1.124 155 F CA -0.685 57.349 58.000 0.057 0.000 1.050 155 F CB 0.932 39.976 39.000 0.073 0.000 1.314 155 F HN 0.618 nan 8.300 nan 0.000 0.511 156 T N -3.693 111.025 114.554 0.273 0.000 3.014 156 T HA 0.034 4.383 4.350 -0.001 0.000 0.263 156 T C 0.501 175.286 174.700 0.141 0.000 1.078 156 T CA 0.940 63.134 62.100 0.156 0.000 1.135 156 T CB -0.555 68.386 68.868 0.122 0.000 0.895 156 T HN 0.611 nan 8.240 nan 0.000 0.480 157 T N -1.258 113.398 114.554 0.171 0.000 2.881 157 T HA 0.482 4.832 4.350 -0.001 0.000 0.290 157 T C 0.630 175.402 174.700 0.120 0.000 1.000 157 T CA -1.033 61.135 62.100 0.114 0.000 0.978 157 T CB 2.389 71.303 68.868 0.077 0.000 0.997 157 T HN 0.115 nan 8.240 nan 0.000 0.443 158 R N 2.212 122.780 120.500 0.113 0.000 2.133 158 R HA -0.056 4.284 4.340 -0.001 0.000 0.247 158 R C 1.305 177.671 176.300 0.111 0.000 1.151 158 R CA 1.440 57.632 56.100 0.155 0.000 0.971 158 R CB -0.938 29.413 30.300 0.084 0.000 0.866 158 R HN 0.910 nan 8.270 nan 0.000 0.447 162 Q N 1.179 120.885 119.800 -0.156 0.000 2.096 162 Q HA -0.096 4.244 4.340 -0.001 0.000 0.204 162 Q C 1.824 177.708 176.000 -0.193 0.000 0.982 162 Q CA 3.031 58.764 55.803 -0.117 0.000 0.850 162 Q CB -0.883 27.888 28.738 0.054 0.000 0.901 162 Q HN 0.610 nan 8.270 nan 0.000 0.422 163 T N 0.287 114.713 114.554 -0.213 0.000 2.746 163 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 163 T C 1.689 176.122 174.700 -0.445 0.000 1.039 163 T CA 1.471 63.446 62.100 -0.209 0.000 1.142 163 T CB -0.603 68.208 68.868 -0.096 0.000 0.866 163 T HN 0.475 nan 8.240 nan 0.000 0.444 164 A N 1.091 123.498 122.820 -0.689 0.000 1.902 164 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 164 A C 2.282 179.569 177.584 -0.494 0.000 1.181 164 A CA 1.238 52.666 52.037 -1.015 0.000 0.623 164 A CB -0.801 17.890 19.000 -0.515 0.000 0.818 164 A HN 0.520 nan 8.150 nan 0.000 0.443 165 I N -0.557 119.813 120.570 -0.334 0.000 2.127 165 I HA -0.299 3.871 4.170 -0.001 0.000 0.241 165 I C 2.590 178.632 176.117 -0.125 0.000 1.075 165 I CA 2.042 63.215 61.300 -0.210 0.000 1.334 165 I CB -0.268 37.556 38.000 -0.294 0.000 1.040 165 I HN 0.384 nan 8.210 nan 0.000 0.405 166 K N 1.253 121.567 120.400 -0.144 0.000 2.097 166 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 166 K C 1.114 177.681 176.600 -0.055 0.000 1.049 166 K CA 1.041 57.286 56.287 -0.071 0.000 0.933 166 K CB 0.012 32.476 32.500 -0.060 0.000 0.717 166 K HN 0.313 nan 8.250 nan 0.000 0.442 170 Q N 2.639 122.158 119.800 -0.469 0.000 2.437 170 Q HA -0.274 4.066 4.340 -0.001 0.000 0.274 170 Q C 0.776 176.686 176.000 -0.151 0.000 1.165 170 Q CA 0.835 56.436 55.803 -0.338 0.000 0.925 170 Q CB -1.387 27.093 28.738 -0.430 0.000 1.327 170 Q HN 0.659 nan 8.270 nan 0.000 0.505 171 A N 0.183 122.947 122.820 -0.093 0.000 2.067 171 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 171 A C 0.886 178.441 177.584 -0.049 0.000 1.156 171 A CA 1.586 53.591 52.037 -0.054 0.000 0.683 171 A CB 0.248 19.228 19.000 -0.033 0.000 0.808 171 A HN 0.593 nan 8.150 nan 0.000 0.455 172 Q N -2.891 116.876 119.800 -0.055 0.000 2.575 172 Q HA 0.560 4.900 4.340 -0.001 0.000 0.290 172 Q C -1.335 174.639 176.000 -0.044 0.000 0.963 172 Q CA -0.832 54.945 55.803 -0.045 0.000 0.783 172 Q CB 0.788 29.501 28.738 -0.041 0.000 1.467 172 Q HN 0.014 nan 8.270 nan 0.000 0.402 176 G N 2.203 110.998 108.800 -0.008 0.000 2.184 176 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.264 176 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.264 176 G C 0.143 175.040 174.900 -0.005 0.000 0.975 176 G CA 0.267 45.364 45.100 -0.006 0.000 0.642 176 G HN 0.601 nan 8.290 nan 0.000 0.536 177 C N 1.575 120.871 119.300 -0.007 0.000 2.330 177 C HA 0.635 5.095 4.460 -0.001 0.000 0.344 177 C C 2.137 177.123 174.990 -0.005 0.000 1.273 177 C CA 0.266 59.280 59.018 -0.006 0.000 1.879 177 C CB 1.182 28.915 27.740 -0.010 0.000 2.376 177 C HN 0.804 nan 8.230 nan 0.000 0.534 178 S N 1.625 117.324 115.700 -0.001 0.000 2.481 178 S HA 0.018 4.487 4.470 -0.001 0.000 0.231 178 S C 0.530 175.128 174.600 -0.004 0.000 0.996 178 S CA 0.328 58.527 58.200 -0.001 0.000 0.942 178 S CB -0.107 63.095 63.200 0.004 0.000 0.768 178 S HN 0.756 nan 8.310 nan 0.000 0.520 179 S N 1.290 116.987 115.700 -0.006 0.000 2.607 179 S HA 0.670 5.139 4.470 -0.001 0.000 0.273 179 S C -2.952 171.633 174.600 -0.025 0.000 1.148 179 S CA -1.271 56.921 58.200 -0.013 0.000 0.833 179 S CB 1.303 64.500 63.200 -0.005 0.000 1.130 179 S HN 0.104 nan 8.310 nan 0.000 0.470 183 V N 5.720 125.891 119.914 0.429 0.000 2.488 183 V HA 0.743 4.862 4.120 -0.001 0.000 0.293 183 V C -0.376 175.705 176.094 -0.021 0.000 1.027 183 V CA -0.625 61.764 62.300 0.148 0.000 0.862 183 V CB 1.811 33.738 31.823 0.174 0.000 1.008 183 V HN 0.988 nan 8.190 nan 0.000 0.428 184 K N 2.899 123.269 120.400 -0.050 0.000 2.579 184 K HA 0.625 4.944 4.320 -0.001 0.000 0.284 184 K C -1.315 175.231 176.600 -0.091 0.000 0.990 184 K CA -0.943 55.268 56.287 -0.126 0.000 0.880 184 K CB 1.587 34.074 32.500 -0.023 0.000 1.488 184 K HN 0.168 nan 8.250 nan 0.000 0.425 185 F N 1.730 121.707 119.950 0.045 0.000 2.608 185 F HA 0.180 4.707 4.527 -0.001 0.000 0.380 185 F C 1.182 177.051 175.800 0.116 0.000 1.083 185 F CA 0.486 58.529 58.000 0.072 0.000 1.266 185 F CB 0.523 39.541 39.000 0.031 0.000 1.076 185 F HN 0.700 nan 8.300 nan 0.000 0.574 186 A N 3.615 126.664 122.820 0.382 0.000 2.466 186 A HA 0.154 4.473 4.320 -0.001 0.000 0.238 186 A C 0.363 178.070 177.584 0.206 0.000 1.074 186 A CA -0.692 51.561 52.037 0.360 0.000 0.774 186 A CB 0.064 19.336 19.000 0.453 0.000 1.015 186 A HN 0.689 nan 8.150 nan 0.000 0.498 187 D N 0.000 120.481 120.400 0.135 0.000 6.856 187 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 187 D CA 0.000 54.030 54.000 0.050 0.000 0.868 187 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 187 D HN 0.000 nan 8.370 nan 0.000 0.683