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 3nna_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 0.000 174.621 174.600 0.035 0.000 1.055 13 S CA 0.000 58.213 58.200 0.022 0.000 1.107 13 S CB 0.000 63.207 63.200 0.011 0.000 0.593 14 D N 1.184 121.600 120.400 0.027 0.000 2.377 14 D HA 0.625 5.264 4.640 -0.001 0.000 0.245 14 D C 0.177 176.499 176.300 0.037 0.000 1.196 14 D CA 0.564 54.581 54.000 0.028 0.000 0.962 14 D CB 1.127 41.935 40.800 0.012 0.000 1.127 14 D HN 0.753 nan 8.370 nan 0.000 0.471 15 A N 1.522 124.358 122.820 0.026 0.000 2.445 15 A HA 0.437 4.757 4.320 -0.001 0.000 0.242 15 A C -0.081 177.515 177.584 0.020 0.000 1.075 15 A CA -0.065 51.983 52.037 0.019 0.000 0.777 15 A CB -0.059 18.903 19.000 -0.063 0.000 1.013 15 A HN 0.587 nan 8.150 nan 0.000 0.493 16 I N 0.794 121.397 120.570 0.055 0.000 2.692 16 I HA 0.411 4.581 4.170 -0.001 0.000 0.293 16 I C -0.411 175.757 176.117 0.084 0.000 1.200 16 I CA -0.633 60.701 61.300 0.057 0.000 1.036 16 I CB 1.775 39.810 38.000 0.059 0.000 1.258 16 I HN 0.839 nan 8.210 nan 0.000 0.421 20 V N 5.217 124.645 119.914 -0.809 0.000 2.483 20 V HA 0.865 4.985 4.120 -0.001 0.000 0.297 20 V C 0.232 175.873 176.094 -0.756 0.000 1.027 20 V CA -0.157 61.838 62.300 -0.509 0.000 0.855 20 V CB 1.221 32.972 31.823 -0.119 0.000 0.995 20 V HN 1.077 nan 8.190 nan 0.000 0.424 21 G N 1.802 110.338 108.800 -0.441 0.000 2.552 21 G HA2 0.583 4.542 3.960 -0.001 0.000 0.324 21 G HA3 0.583 4.542 3.960 -0.001 0.000 0.324 21 G C -0.288 174.525 174.900 -0.145 0.000 1.217 21 G CA -0.366 44.570 45.100 -0.273 0.000 0.989 21 G HN 0.572 nan 8.290 nan 0.000 0.490 22 Q N -2.182 117.549 119.800 -0.116 0.000 2.487 22 Q HA -0.151 4.189 4.340 -0.001 0.000 0.279 22 Q C -0.059 175.823 176.000 -0.197 0.000 1.228 22 Q CA 0.428 56.164 55.803 -0.113 0.000 0.873 22 Q CB -2.275 26.429 28.738 -0.056 0.000 1.260 22 Q HN 0.362 nan 8.270 nan 0.000 0.471 23 V N 1.408 121.188 119.914 -0.224 0.000 2.407 23 V HA 0.289 4.409 4.120 -0.001 0.000 0.278 23 V C -1.752 174.155 176.094 -0.312 0.000 1.037 23 V CA -1.481 60.628 62.300 -0.319 0.000 0.900 23 V CB 1.419 33.121 31.823 -0.203 0.000 0.983 23 V HN 0.038 nan 8.190 nan 0.000 0.459 24 P HA 0.126 nan 4.420 nan 0.000 0.264 24 P C 0.710 177.940 177.300 -0.117 0.000 1.183 24 P CA 0.099 63.003 63.100 -0.326 0.000 0.763 24 P CB 0.437 31.846 31.700 -0.485 0.000 0.807 25 R N 1.361 121.826 120.500 -0.057 0.000 2.159 25 R HA -0.105 4.234 4.340 -0.001 0.000 0.237 25 R C 1.651 177.986 176.300 0.059 0.000 1.131 25 R CA 1.933 58.032 56.100 -0.002 0.000 0.982 25 R CB -0.848 29.446 30.300 -0.011 0.000 0.868 25 R HN 0.618 nan 8.270 nan 0.000 0.453 26 T N -3.137 111.478 114.554 0.100 0.000 3.113 26 T HA -0.036 4.314 4.350 -0.001 0.000 0.256 26 T C 0.249 175.105 174.700 0.260 0.000 1.131 26 T CA -0.108 62.083 62.100 0.152 0.000 1.074 26 T CB -0.013 68.947 68.868 0.154 0.000 0.944 26 T HN 0.073 nan 8.240 nan 0.000 0.516 27 W N 3.584 124.863 121.300 -0.036 0.000 2.261 27 W HA 0.591 5.250 4.660 -0.001 0.000 0.323 27 W C 0.820 177.320 176.519 -0.032 0.000 1.243 27 W CA -1.230 56.093 57.345 -0.038 0.000 1.210 27 W CB 0.872 30.302 29.460 -0.049 0.000 1.149 27 W HN 0.268 nan 8.180 nan 0.000 0.562 28 S N 0.893 116.639 115.700 0.077 0.000 2.766 28 S HA 0.364 4.833 4.470 -0.001 0.000 0.307 28 S C 0.752 175.370 174.600 0.030 0.000 1.121 28 S CA -0.577 57.646 58.200 0.039 0.000 0.980 28 S CB 1.570 64.763 63.200 -0.013 0.000 1.159 28 S HN 0.423 nan 8.310 nan 0.000 0.546 29 E N 0.663 120.876 120.200 0.022 0.000 2.118 29 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 29 E C 1.824 178.418 176.600 -0.009 0.000 0.992 29 E CA 1.374 57.789 56.400 0.025 0.000 0.804 29 E CB -0.162 29.544 29.700 0.009 0.000 0.741 29 E HN 0.664 nan 8.360 nan 0.000 0.458 30 K N 0.603 120.973 120.400 -0.050 0.000 2.057 30 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 30 K C 1.248 177.761 176.600 -0.146 0.000 1.049 30 K CA 1.619 57.856 56.287 -0.083 0.000 0.931 30 K CB -0.010 32.434 32.500 -0.093 0.000 0.714 30 K HN 0.097 nan 8.250 nan 0.000 0.440 31 D N 0.984 121.238 120.400 -0.243 0.000 2.117 31 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 31 D C 2.087 178.194 176.300 -0.321 0.000 0.987 31 D CA 1.074 54.779 54.000 -0.490 0.000 0.829 31 D CB -0.120 40.099 40.800 -0.968 0.000 0.961 31 D HN 0.252 nan 8.370 nan 0.000 0.460 32 L N 0.411 121.598 121.223 -0.059 0.000 2.056 32 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 32 L C 2.693 179.587 176.870 0.041 0.000 1.078 32 L CA 0.734 55.607 54.840 0.055 0.000 0.749 32 L CB -0.298 41.904 42.059 0.238 0.000 0.901 32 L HN -0.076 nan 8.230 nan 0.000 0.433 33 R N 0.411 120.955 120.500 0.072 0.000 2.096 33 R HA -0.243 4.097 4.340 -0.001 0.000 0.240 33 R C 2.179 178.511 176.300 0.052 0.000 1.139 33 R CA 1.871 58.026 56.100 0.092 0.000 0.952 33 R CB -0.059 30.260 30.300 0.033 0.000 0.854 33 R HN 0.191 nan 8.270 nan 0.000 0.436 34 E N 0.475 120.653 120.200 -0.035 0.000 2.085 34 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 34 E C 1.766 178.333 176.600 -0.055 0.000 0.994 34 E CA 1.317 57.682 56.400 -0.059 0.000 0.801 34 E CB -0.316 29.309 29.700 -0.125 0.000 0.743 34 E HN 0.277 nan 8.360 nan 0.000 0.453 35 L N -0.530 120.632 121.223 -0.102 0.000 1.994 35 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 35 L C 1.844 178.715 176.870 0.003 0.000 1.071 35 L CA 1.754 56.532 54.840 -0.103 0.000 0.745 35 L CB -0.450 41.476 42.059 -0.222 0.000 0.892 35 L HN 0.075 nan 8.230 nan 0.000 0.431 36 F N 0.128 120.224 119.950 0.243 0.000 2.259 36 F HA -0.027 4.499 4.527 -0.001 0.000 0.298 36 F C 2.451 178.457 175.800 0.343 0.000 1.088 36 F CA 0.958 59.184 58.000 0.376 0.000 1.358 36 F CB -0.719 38.420 39.000 0.233 0.000 1.040 36 F HN 0.200 nan 8.300 nan 0.000 0.505 37 E N 0.068 120.455 120.200 0.312 0.000 2.409 37 E HA -0.163 4.187 4.350 -0.001 0.000 0.198 37 E C 1.956 178.603 176.600 0.077 0.000 1.024 37 E CA 0.343 56.868 56.400 0.209 0.000 0.861 37 E CB -0.141 29.634 29.700 0.125 0.000 0.788 37 E HN 0.521 nan 8.360 nan 0.000 0.521 38 Q N -0.672 119.076 119.800 -0.086 0.000 2.291 38 Q HA -0.166 4.173 4.340 -0.001 0.000 0.206 38 Q C 0.947 176.661 176.000 -0.477 0.000 0.976 38 Q CA 1.156 56.726 55.803 -0.390 0.000 0.875 38 Q CB 0.012 28.287 28.738 -0.771 0.000 0.927 38 Q HN 0.526 nan 8.270 nan 0.000 0.450 39 Y N -0.662 119.757 120.300 0.198 0.000 2.535 39 Y HA 0.404 4.954 4.550 -0.001 0.000 0.266 39 Y C 1.272 177.257 175.900 0.142 0.000 1.088 39 Y CA 0.262 58.453 58.100 0.152 0.000 1.285 39 Y CB 1.010 39.558 38.460 0.147 0.000 1.166 39 Y HN 0.035 nan 8.280 nan 0.000 0.525 40 G N -0.620 108.396 108.800 0.360 0.000 2.466 40 G HA2 0.513 4.472 3.960 -0.001 0.000 0.291 40 G HA3 0.513 4.472 3.960 -0.001 0.000 0.291 40 G C -1.615 173.538 174.900 0.421 0.000 1.460 40 G CA -0.556 44.745 45.100 0.335 0.000 0.791 40 G HN 0.160 nan 8.290 nan 0.000 0.505 41 A N -0.020 123.026 122.820 0.377 0.000 2.491 41 A HA 0.546 4.865 4.320 -0.001 0.000 0.261 41 A C 0.408 178.261 177.584 0.448 0.000 1.101 41 A CA -0.053 52.221 52.037 0.395 0.000 0.772 41 A CB 0.185 19.411 19.000 0.377 0.000 1.043 41 A HN 1.291 nan 8.150 nan 0.000 0.501 42 V N 4.149 124.211 119.914 0.246 0.000 2.465 42 V HA 0.060 4.180 4.120 -0.001 0.000 0.279 42 V C 1.040 177.100 176.094 -0.057 0.000 1.045 42 V CA -0.058 62.217 62.300 -0.041 0.000 0.938 42 V CB 0.911 32.665 31.823 -0.115 0.000 0.986 42 V HN 0.971 nan 8.190 nan 0.000 0.467 43 Y N 3.775 123.773 120.300 -0.504 0.000 2.206 43 Y HA 0.130 4.680 4.550 -0.001 0.000 0.292 43 Y C 0.925 176.679 175.900 -0.244 0.000 1.123 43 Y CA 1.398 59.126 58.100 -0.620 0.000 1.142 43 Y CB 0.394 38.367 38.460 -0.811 0.000 1.006 43 Y HN 0.742 nan 8.280 nan 0.000 0.518 44 E N -0.206 119.743 120.200 -0.418 0.000 2.472 44 E HA 0.258 4.607 4.350 -0.001 0.000 0.290 44 E C -1.941 174.526 176.600 -0.221 0.000 1.059 44 E CA -0.496 55.667 56.400 -0.394 0.000 0.861 44 E CB 0.470 29.780 29.700 -0.649 0.000 1.213 44 E HN 0.178 nan 8.360 nan 0.000 0.425 45 I N 2.686 123.182 120.570 -0.123 0.000 2.525 45 I HA 0.418 4.588 4.170 -0.001 0.000 0.301 45 I C -0.225 175.894 176.117 0.004 0.000 0.992 45 I CA -0.943 60.336 61.300 -0.036 0.000 1.162 45 I CB 1.636 39.656 38.000 0.034 0.000 1.332 45 I HN 0.416 nan 8.210 nan 0.000 0.458 46 N N 4.971 123.712 118.700 0.069 0.000 2.577 46 N HA 0.246 4.985 4.740 -0.001 0.000 0.275 46 N C -1.318 174.244 175.510 0.086 0.000 1.091 46 N CA -0.356 52.757 53.050 0.106 0.000 0.843 46 N CB 1.532 40.141 38.487 0.204 0.000 1.295 46 N HN 0.243 nan 8.380 nan 0.000 0.530 47 V N 3.764 123.704 119.914 0.045 0.000 2.521 47 V HA 0.186 4.305 4.120 -0.001 0.000 0.286 47 V C 0.542 176.637 176.094 0.001 0.000 1.034 47 V CA -0.436 61.867 62.300 0.004 0.000 1.045 47 V CB 0.563 32.401 31.823 0.025 0.000 0.974 47 V HN 0.454 nan 8.190 nan 0.000 0.480 48 L N 7.207 128.394 121.223 -0.060 0.000 2.410 48 L HA 0.345 4.684 4.340 -0.001 0.000 0.273 48 L C 0.633 177.508 176.870 0.008 0.000 1.144 48 L CA 0.896 55.726 54.840 -0.016 0.000 0.863 48 L CB 0.073 42.096 42.059 -0.060 0.000 1.140 48 L HN 0.561 nan 8.230 nan 0.000 0.463 49 R N 1.323 121.842 120.500 0.031 0.000 2.778 49 R HA 0.429 4.769 4.340 -0.001 0.000 0.277 49 R C -1.130 175.186 176.300 0.026 0.000 0.977 49 R CA -1.008 55.107 56.100 0.025 0.000 0.950 49 R CB 1.819 32.134 30.300 0.026 0.000 1.165 49 R HN 0.461 nan 8.270 nan 0.000 0.474 50 D N 1.202 121.613 120.400 0.019 0.000 2.414 50 D HA 0.172 4.811 4.640 -0.001 0.000 0.232 50 D C -0.238 176.071 176.300 0.015 0.000 1.070 50 D CA -0.409 53.602 54.000 0.017 0.000 0.839 50 D CB 1.001 41.809 40.800 0.013 0.000 1.079 50 D HN 0.396 nan 8.370 nan 0.000 0.521 51 R N 1.992 122.501 120.500 0.015 0.000 2.609 51 R HA 0.093 4.433 4.340 -0.001 0.000 0.326 51 R C 1.615 177.921 176.300 0.010 0.000 1.090 51 R CA -0.014 56.093 56.100 0.012 0.000 1.072 51 R CB 0.349 30.657 30.300 0.014 0.000 1.330 51 R HN 0.402 nan 8.270 nan 0.000 0.572 52 S N 0.209 115.915 115.700 0.009 0.000 2.402 52 S HA -0.186 4.283 4.470 -0.001 0.000 0.229 52 S C 0.931 175.535 174.600 0.006 0.000 1.021 52 S CA 0.543 58.748 58.200 0.007 0.000 0.974 52 S CB -0.063 63.141 63.200 0.007 0.000 0.800 52 S HN 0.482 nan 8.310 nan 0.000 0.484 53 Q N -0.032 119.772 119.800 0.006 0.000 2.687 53 Q HA 0.518 4.858 4.340 -0.001 0.000 0.305 53 Q C -1.506 174.497 176.000 0.005 0.000 1.006 53 Q CA -1.174 54.632 55.803 0.005 0.000 0.763 53 Q CB 0.450 29.191 28.738 0.004 0.000 1.506 53 Q HN 0.099 nan 8.270 nan 0.000 0.459 54 N N 1.501 120.204 118.700 0.004 0.000 2.444 54 N HA 0.396 5.135 4.740 -0.001 0.000 0.271 54 N C -2.254 173.258 175.510 0.004 0.000 1.069 54 N CA -0.985 52.067 53.050 0.004 0.000 0.965 54 N CB 0.891 39.380 38.487 0.004 0.000 1.092 54 N HN 0.501 nan 8.380 nan 0.000 0.476 55 P HA 0.504 nan 4.420 nan 0.000 0.283 55 P C -2.817 174.487 177.300 0.007 0.000 1.278 55 P CA -1.546 61.557 63.100 0.006 0.000 0.834 55 P CB 0.063 31.767 31.700 0.005 0.000 1.150 56 P HA 0.153 nan 4.420 nan 0.000 0.267 56 P C -0.505 176.802 177.300 0.011 0.000 1.200 56 P CA 0.284 63.390 63.100 0.011 0.000 0.772 56 P CB 0.398 32.105 31.700 0.012 0.000 0.855 57 Q N 1.303 121.110 119.800 0.012 0.000 2.359 57 Q HA 0.387 4.726 4.340 -0.001 0.000 0.274 57 Q C -0.709 175.298 176.000 0.012 0.000 1.074 57 Q CA -0.799 55.011 55.803 0.011 0.000 0.810 57 Q CB 1.790 30.533 28.738 0.008 0.000 1.342 57 Q HN 0.400 nan 8.270 nan 0.000 0.427 58 S N 1.820 117.528 115.700 0.013 0.000 2.552 58 S HA 0.046 4.515 4.470 -0.001 0.000 0.289 58 S C 0.466 175.065 174.600 -0.001 0.000 1.304 58 S CA 0.314 58.519 58.200 0.009 0.000 1.063 58 S CB 0.439 63.648 63.200 0.016 0.000 0.848 58 S HN 0.626 nan 8.310 nan 0.000 0.499 59 K N 3.114 123.509 120.400 -0.007 0.000 2.444 59 K HA 0.166 4.485 4.320 -0.001 0.000 0.193 59 K C 1.205 177.790 176.600 -0.025 0.000 1.024 59 K CA 0.503 56.786 56.287 -0.008 0.000 1.077 59 K CB -0.097 32.407 32.500 0.006 0.000 0.833 59 K HN 0.986 nan 8.250 nan 0.000 0.517 60 G N 1.831 110.604 108.800 -0.044 0.000 2.149 60 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.235 60 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.235 60 G C 0.067 174.894 174.900 -0.121 0.000 1.018 60 G CA 0.102 45.157 45.100 -0.075 0.000 0.728 60 G HN 0.407 nan 8.290 nan 0.000 0.508 61 C N -1.677 117.533 119.300 -0.149 0.000 3.311 61 C HA 0.921 5.380 4.460 -0.001 0.000 0.325 61 C C 0.424 175.223 174.990 -0.318 0.000 1.352 61 C CA -0.812 58.021 59.018 -0.309 0.000 1.308 61 C CB 1.368 28.870 27.740 -0.395 0.000 1.619 61 C HN 1.833 nan 8.230 nan 0.000 0.469 62 C N -0.440 118.587 119.300 -0.455 0.000 3.291 62 C HA 0.909 5.369 4.460 -0.001 0.000 0.316 62 C C -1.399 173.316 174.990 -0.459 0.000 1.391 62 C CA -0.641 58.177 59.018 -0.333 0.000 1.394 62 C CB 0.652 28.353 27.740 -0.065 0.000 1.744 62 C HN 0.870 nan 8.230 nan 0.000 0.461 63 F N 1.010 120.946 119.950 -0.024 0.000 2.436 63 F HA 0.694 5.221 4.527 -0.001 0.000 0.340 63 F C 0.283 176.008 175.800 -0.125 0.000 1.113 63 F CA -0.767 57.212 58.000 -0.036 0.000 1.022 63 F CB 1.870 40.879 39.000 0.016 0.000 1.128 63 F HN 0.667 nan 8.300 nan 0.000 0.466 64 V N 3.061 122.940 119.914 -0.059 0.000 2.487 64 V HA 0.589 4.709 4.120 -0.001 0.000 0.298 64 V C -0.712 175.187 176.094 -0.325 0.000 1.028 64 V CA -0.128 61.965 62.300 -0.344 0.000 0.860 64 V CB 1.840 33.130 31.823 -0.888 0.000 0.991 64 V HN 0.795 nan 8.190 nan 0.000 0.427 65 T N 8.241 122.618 114.554 -0.295 0.000 2.756 65 T HA 0.567 4.917 4.350 -0.001 0.000 0.290 65 T C -0.628 173.895 174.700 -0.295 0.000 0.985 65 T CA 0.146 62.151 62.100 -0.159 0.000 0.955 65 T CB 0.408 69.292 68.868 0.027 0.000 0.930 65 T HN 0.451 nan 8.240 nan 0.000 0.451 66 F N 1.364 121.271 119.950 -0.072 0.000 2.377 66 F HA 0.354 4.880 4.527 -0.001 0.000 0.328 66 F C 1.094 176.844 175.800 -0.084 0.000 1.094 66 F CA -0.931 57.038 58.000 -0.052 0.000 1.093 66 F CB 0.704 39.708 39.000 0.006 0.000 1.214 66 F HN 0.603 nan 8.300 nan 0.000 0.518 67 Y N -0.109 120.333 120.300 0.237 0.000 2.274 67 Y HA -0.074 4.475 4.550 -0.001 0.000 0.290 67 Y C 1.474 177.425 175.900 0.084 0.000 1.145 67 Y CA 1.066 59.227 58.100 0.102 0.000 1.203 67 Y CB -0.405 38.105 38.460 0.083 0.000 0.984 67 Y HN 0.515 nan 8.280 nan 0.000 0.533 68 T N -3.500 111.207 114.554 0.255 0.000 2.906 68 T HA 0.412 4.762 4.350 -0.001 0.000 0.295 68 T C 0.627 175.372 174.700 0.075 0.000 1.061 68 T CA -1.012 61.169 62.100 0.136 0.000 1.000 68 T CB 2.253 71.185 68.868 0.107 0.000 1.103 68 T HN 0.035 nan 8.240 nan 0.000 0.486 69 R N 0.476 120.996 120.500 0.033 0.000 2.115 69 R HA -0.008 4.332 4.340 -0.001 0.000 0.230 69 R C 2.318 178.585 176.300 -0.055 0.000 1.111 69 R CA 1.196 57.290 56.100 -0.010 0.000 0.976 69 R CB -0.238 30.059 30.300 -0.005 0.000 0.870 69 R HN 0.727 nan 8.270 nan 0.000 0.445 70 K N 1.195 121.576 120.400 -0.031 0.000 2.032 70 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 70 K C 2.103 178.645 176.600 -0.097 0.000 1.048 70 K CA 1.555 57.816 56.287 -0.043 0.000 0.927 70 K CB -0.128 32.368 32.500 -0.008 0.000 0.712 70 K HN 0.141 nan 8.250 nan 0.000 0.441 71 A N 1.037 123.792 122.820 -0.108 0.000 1.877 71 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 71 A C 2.364 179.549 177.584 -0.665 0.000 1.186 71 A CA 1.963 53.862 52.037 -0.229 0.000 0.620 71 A CB -0.938 18.028 19.000 -0.057 0.000 0.822 71 A HN 0.516 nan 8.150 nan 0.000 0.443 72 A N -0.508 121.861 122.820 -0.751 0.000 1.908 72 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 72 A C 2.155 179.482 177.584 -0.429 0.000 1.181 72 A CA 1.835 53.363 52.037 -0.848 0.000 0.627 72 A CB -0.621 18.209 19.000 -0.285 0.000 0.818 72 A HN 0.805 nan 8.150 nan 0.000 0.445 73 L N -0.076 120.995 121.223 -0.253 0.000 2.056 73 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 73 L C 2.063 178.844 176.870 -0.149 0.000 1.078 73 L CA 2.392 57.140 54.840 -0.153 0.000 0.749 73 L CB -0.661 41.342 42.059 -0.094 0.000 0.901 73 L HN 0.506 nan 8.230 nan 0.000 0.433 74 E N -0.344 119.765 120.200 -0.153 0.000 2.106 74 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 74 E C 2.194 178.683 176.600 -0.185 0.000 0.984 74 E CA 1.055 57.396 56.400 -0.098 0.000 0.806 74 E CB -0.277 29.415 29.700 -0.012 0.000 0.750 74 E HN 0.665 nan 8.360 nan 0.000 0.458 75 A N 1.118 123.777 122.820 -0.267 0.000 1.902 75 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 75 A C 2.121 179.544 177.584 -0.268 0.000 1.181 75 A CA 1.547 53.365 52.037 -0.364 0.000 0.623 75 A CB -0.496 18.437 19.000 -0.112 0.000 0.818 75 A HN 0.208 nan 8.150 nan 0.000 0.443 76 Q N -0.337 119.364 119.800 -0.165 0.000 2.030 76 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 76 Q C 1.810 177.783 176.000 -0.044 0.000 0.986 76 Q CA 1.810 57.572 55.803 -0.069 0.000 0.843 76 Q CB -0.199 28.486 28.738 -0.087 0.000 0.904 76 Q HN 0.656 nan 8.270 nan 0.000 0.420 77 N N 0.197 118.851 118.700 -0.077 0.000 2.149 77 N HA -0.161 4.578 4.740 -0.001 0.000 0.188 77 N C 1.500 176.974 175.510 -0.061 0.000 1.019 77 N CA 1.407 54.431 53.050 -0.043 0.000 0.857 77 N CB -0.346 38.118 38.487 -0.038 0.000 0.997 77 N HN 0.340 nan 8.380 nan 0.000 0.426 78 A N 0.198 122.919 122.820 -0.165 0.000 1.968 78 A HA 0.073 4.392 4.320 -0.001 0.000 0.217 78 A C 2.214 179.717 177.584 -0.134 0.000 1.169 78 A CA 0.805 52.730 52.037 -0.188 0.000 0.638 78 A CB -0.145 18.569 19.000 -0.476 0.000 0.812 78 A HN 0.199 nan 8.150 nan 0.000 0.446 79 L N -2.482 118.662 121.223 -0.131 0.000 2.526 79 L HA 0.161 4.500 4.340 -0.001 0.000 0.210 79 L C 0.975 177.864 176.870 0.031 0.000 1.048 79 L CA -0.160 54.660 54.840 -0.034 0.000 0.852 79 L CB -0.378 41.683 42.059 0.004 0.000 1.128 79 L HN 0.495 nan 8.230 nan 0.000 0.482 80 H N 2.257 121.312 119.070 -0.025 0.000 3.046 80 H HA 0.091 4.646 4.556 -0.001 0.000 0.303 80 H C 0.128 175.456 175.328 -0.000 0.000 1.002 80 H CA 0.326 56.373 56.048 -0.002 0.000 1.460 80 H CB -0.094 29.668 29.762 0.000 0.000 1.493 80 H HN 0.174 nan 8.280 nan 0.000 0.559 84 V N 5.291 125.185 119.914 -0.033 0.000 2.333 84 V HA 0.326 4.446 4.120 -0.001 0.000 0.274 84 V C 0.060 176.109 176.094 -0.075 0.000 1.028 84 V CA -0.889 61.379 62.300 -0.053 0.000 0.851 84 V CB 0.861 32.662 31.823 -0.036 0.000 1.000 84 V HN 0.603 nan 8.190 nan 0.000 0.456 85 L N 7.415 128.545 121.223 -0.154 0.000 2.464 85 L HA 0.407 4.747 4.340 -0.001 0.000 0.264 85 L C -1.874 174.890 176.870 -0.176 0.000 1.199 85 L CA -1.798 52.896 54.840 -0.243 0.000 0.818 85 L CB -0.355 41.359 42.059 -0.575 0.000 1.102 85 L HN 0.431 nan 8.230 nan 0.000 0.473 86 P HA 0.294 nan 4.420 nan 0.000 0.261 86 P C 0.110 177.365 177.300 -0.075 0.000 1.183 86 P CA 0.800 63.886 63.100 -0.024 0.000 0.761 86 P CB 0.126 31.886 31.700 0.099 0.000 0.785 90 H N 0.399 119.495 119.070 0.045 0.000 2.961 90 H HA 0.232 4.787 4.556 -0.001 0.000 0.371 90 H C -2.770 172.531 175.328 -0.046 0.000 1.190 90 H CA -1.663 54.382 56.048 -0.006 0.000 1.138 90 H CB 2.529 32.285 29.762 -0.010 0.000 1.816 90 H HN 0.052 nan 8.280 nan 0.000 0.551 91 P HA 0.186 nan 4.420 nan 0.000 0.274 91 P C 0.456 177.737 177.300 -0.033 0.000 1.237 91 P CA -0.429 62.660 63.100 -0.019 0.000 0.793 91 P CB 1.195 32.865 31.700 -0.051 0.000 0.977 92 I N 1.419 121.961 120.570 -0.047 0.000 2.919 92 I HA -0.122 4.048 4.170 -0.001 0.000 0.303 92 I C 1.298 177.423 176.117 0.013 0.000 1.221 92 I CA 0.930 62.217 61.300 -0.021 0.000 1.444 92 I CB -0.073 37.935 38.000 0.014 0.000 1.331 92 I HN 0.254 nan 8.210 nan 0.000 0.572 96 P HA 0.072 nan 4.420 nan 0.000 0.266 96 P C -0.662 176.710 177.300 0.119 0.000 1.195 96 P CA 0.017 63.166 63.100 0.081 0.000 0.768 96 P CB 0.673 32.392 31.700 0.033 0.000 0.838 97 A N 2.706 125.620 122.820 0.157 0.000 2.466 97 A HA 0.029 4.348 4.320 -0.001 0.000 0.238 97 A C 1.228 178.842 177.584 0.050 0.000 1.074 97 A CA 0.050 52.199 52.037 0.187 0.000 0.774 97 A CB -0.066 19.022 19.000 0.146 0.000 1.015 97 A HN 0.526 nan 8.150 nan 0.000 0.498 98 D N 0.816 121.229 120.400 0.022 0.000 2.144 98 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 98 D C 2.296 178.568 176.300 -0.047 0.000 0.984 98 D CA 2.005 55.987 54.000 -0.031 0.000 0.834 98 D CB -0.297 40.472 40.800 -0.051 0.000 0.955 98 D HN 0.678 nan 8.370 nan 0.000 0.465 99 S N 0.255 115.907 115.700 -0.080 0.000 2.469 99 S HA -0.120 4.350 4.470 -0.001 0.000 0.238 99 S C 1.481 176.035 174.600 -0.077 0.000 0.998 99 S CA 0.726 58.864 58.200 -0.104 0.000 0.957 99 S CB -0.048 63.041 63.200 -0.185 0.000 0.764 99 S HN 0.145 nan 8.310 nan 0.000 0.514 100 E N 1.215 121.382 120.200 -0.055 0.000 2.447 100 E HA 0.166 4.515 4.350 -0.001 0.000 0.195 100 E C 0.032 176.615 176.600 -0.028 0.000 1.028 100 E CA 0.163 56.540 56.400 -0.037 0.000 0.876 100 E CB 0.019 29.708 29.700 -0.018 0.000 0.885 100 E HN 0.651 nan 8.360 nan 0.000 0.500 101 K N 1.537 121.919 120.400 -0.030 0.000 2.451 101 K HA 0.003 4.322 4.320 -0.001 0.000 0.280 101 K C 0.641 177.225 176.600 -0.028 0.000 1.020 101 K CA 0.147 56.418 56.287 -0.026 0.000 1.008 101 K CB 0.646 33.127 32.500 -0.030 0.000 0.917 101 K HN -0.089 nan 8.250 nan 0.000 0.478 102 N N 1.720 120.407 118.700 -0.021 0.000 2.830 102 N HA 0.004 4.744 4.740 -0.001 0.000 0.232 102 N C -0.253 175.246 175.510 -0.017 0.000 1.062 102 N CA 0.176 53.214 53.050 -0.020 0.000 1.204 102 N CB 0.372 38.851 38.487 -0.013 0.000 1.589 102 N HN 0.425 nan 8.380 nan 0.000 0.604 103 N N 1.552 120.248 118.700 -0.007 0.000 3.167 103 N HA 0.175 4.914 4.740 -0.001 0.000 0.318 103 N C -0.800 174.708 175.510 -0.003 0.000 1.268 103 N CA -0.290 52.760 53.050 0.000 0.000 1.197 103 N CB 0.062 38.559 38.487 0.016 0.000 1.464 103 N HN 0.337 nan 8.380 nan 0.000 0.555 104 A N 0.332 123.141 122.820 -0.018 0.000 2.598 104 A HA -0.069 4.250 4.320 -0.001 0.000 0.239 104 A C 1.651 179.231 177.584 -0.007 0.000 1.032 104 A CA -0.057 51.968 52.037 -0.021 0.000 0.760 104 A CB 0.334 19.312 19.000 -0.036 0.000 0.946 104 A HN 0.316 nan 8.150 nan 0.000 0.512 105 V N 2.873 122.784 119.914 -0.005 0.000 2.332 105 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 105 V C 2.278 178.381 176.094 0.016 0.000 1.055 105 V CA 2.595 64.900 62.300 0.009 0.000 1.038 105 V CB -1.056 30.763 31.823 -0.007 0.000 0.651 105 V HN 1.021 nan 8.190 nan 0.000 0.450 106 E N 0.001 120.195 120.200 -0.011 0.000 2.187 106 E HA -0.238 4.111 4.350 -0.001 0.000 0.199 106 E C 1.058 177.661 176.600 0.004 0.000 1.004 106 E CA 1.468 57.861 56.400 -0.011 0.000 0.813 106 E CB -0.144 29.535 29.700 -0.036 0.000 0.736 106 E HN 0.622 nan 8.360 nan 0.000 0.468 107 D N -0.739 119.646 120.400 -0.026 0.000 2.427 107 D HA 0.106 4.746 4.640 -0.001 0.000 0.224 107 D C 0.760 177.058 176.300 -0.004 0.000 1.157 107 D CA 0.147 54.084 54.000 -0.105 0.000 0.828 107 D CB 0.425 41.133 40.800 -0.154 0.000 0.974 107 D HN 0.035 nan 8.370 nan 0.000 0.498 108 R N -0.007 120.573 120.500 0.132 0.000 2.531 108 R HA 0.128 4.468 4.340 -0.001 0.000 0.316 108 R C 0.379 176.870 176.300 0.317 0.000 0.955 108 R CA -0.167 56.076 56.100 0.237 0.000 1.120 108 R CB 1.294 31.690 30.300 0.160 0.000 1.361 108 R HN -0.082 nan 8.270 nan 0.000 0.534 109 K N 1.371 121.952 120.400 0.302 0.000 2.182 109 K HA 0.383 4.702 4.320 -0.001 0.000 0.262 109 K C -0.968 175.817 176.600 0.308 0.000 0.957 109 K CA -0.406 56.031 56.287 0.250 0.000 0.842 109 K CB 1.108 33.698 32.500 0.150 0.000 1.099 109 K HN -0.093 nan 8.250 nan 0.000 0.438 110 L N 4.663 126.011 121.223 0.208 0.000 2.317 110 L HA 0.452 4.791 4.340 -0.001 0.000 0.281 110 L C -0.407 176.583 176.870 0.200 0.000 1.024 110 L CA -1.154 53.753 54.840 0.111 0.000 0.810 110 L CB 1.062 43.077 42.059 -0.074 0.000 1.240 110 L HN 0.651 nan 8.230 nan 0.000 0.427 111 F N 4.761 124.749 119.950 0.063 0.000 2.420 111 F HA 0.439 4.965 4.527 -0.001 0.000 0.352 111 F C -0.304 175.405 175.800 -0.151 0.000 1.108 111 F CA -0.547 57.400 58.000 -0.089 0.000 1.162 111 F CB 0.570 39.560 39.000 -0.017 0.000 1.118 111 F HN 0.121 nan 8.300 nan 0.000 0.510 112 I N 6.616 126.606 120.570 -0.968 0.000 2.354 112 I HA 0.396 4.565 4.170 -0.001 0.000 0.286 112 I C 0.513 175.990 176.117 -1.067 0.000 1.007 112 I CA -0.444 60.425 61.300 -0.718 0.000 1.167 112 I CB 0.394 38.129 38.000 -0.442 0.000 1.320 112 I HN 0.713 nan 8.210 nan 0.000 0.458 116 S N 1.950 117.637 115.700 -0.022 0.000 2.558 116 S HA 0.181 4.650 4.470 -0.001 0.000 0.288 116 S C 0.893 175.482 174.600 -0.019 0.000 1.318 116 S CA 0.111 58.300 58.200 -0.017 0.000 1.056 116 S CB 0.769 63.962 63.200 -0.013 0.000 0.853 116 S HN 0.778 nan 8.310 nan 0.000 0.505 117 K N 2.608 122.999 120.400 -0.015 0.000 2.362 117 K HA 0.004 4.323 4.320 -0.001 0.000 0.200 117 K C 1.698 178.292 176.600 -0.011 0.000 1.046 117 K CA 0.980 57.259 56.287 -0.013 0.000 0.952 117 K CB 0.013 32.508 32.500 -0.008 0.000 0.753 117 K HN 0.562 nan 8.250 nan 0.000 0.466 118 K N -0.021 120.374 120.400 -0.009 0.000 2.366 118 K HA 0.035 4.355 4.320 -0.001 0.000 0.198 118 K C 0.386 176.982 176.600 -0.007 0.000 1.044 118 K CA 0.012 56.295 56.287 -0.007 0.000 0.973 118 K CB 0.102 32.599 32.500 -0.006 0.000 0.767 118 K HN 0.065 nan 8.250 nan 0.000 0.475 119 C N 2.011 121.306 119.300 -0.009 0.000 2.596 119 C HA 0.037 4.496 4.460 -0.001 0.000 0.414 119 C C 1.031 176.018 174.990 -0.006 0.000 1.396 119 C CA 0.066 59.080 59.018 -0.006 0.000 1.698 119 C CB -0.158 27.578 27.740 -0.008 0.000 2.572 119 C HN 0.298 nan 8.230 nan 0.000 0.604 120 T N 1.641 116.194 114.554 -0.001 0.000 2.944 120 T HA 0.135 4.484 4.350 -0.001 0.000 0.284 120 T C 1.202 175.903 174.700 0.001 0.000 1.010 120 T CA -0.371 61.728 62.100 -0.000 0.000 1.025 120 T CB 1.223 70.092 68.868 0.001 0.000 1.079 120 T HN 0.874 nan 8.240 nan 0.000 0.516 121 E N 1.549 121.748 120.200 -0.001 0.000 2.130 121 E HA -0.265 4.084 4.350 -0.001 0.000 0.196 121 E C 1.703 178.307 176.600 0.006 0.000 0.998 121 E CA 1.730 58.129 56.400 -0.002 0.000 0.806 121 E CB -0.009 29.689 29.700 -0.003 0.000 0.738 121 E HN 0.552 nan 8.360 nan 0.000 0.459 122 N N 0.683 119.388 118.700 0.007 0.000 2.106 122 N HA -0.158 4.582 4.740 -0.001 0.000 0.188 122 N C 1.364 176.887 175.510 0.021 0.000 1.029 122 N CA 1.802 54.858 53.050 0.011 0.000 0.848 122 N CB -0.115 38.375 38.487 0.006 0.000 1.007 122 N HN 0.149 nan 8.380 nan 0.000 0.423 123 D N 0.420 120.831 120.400 0.020 0.000 2.126 123 D HA -0.174 4.465 4.640 -0.001 0.000 0.190 123 D C 1.896 178.232 176.300 0.061 0.000 1.001 123 D CA 0.977 54.993 54.000 0.026 0.000 0.841 123 D CB -0.302 40.509 40.800 0.017 0.000 0.949 123 D HN 0.310 nan 8.370 nan 0.000 0.446 124 I N 0.961 121.578 120.570 0.079 0.000 2.179 124 I HA -0.182 3.988 4.170 -0.001 0.000 0.242 124 I C 2.469 178.717 176.117 0.218 0.000 1.088 124 I CA 0.948 62.352 61.300 0.174 0.000 1.357 124 I CB -0.951 37.106 38.000 0.095 0.000 1.051 124 I HN 0.026 nan 8.210 nan 0.000 0.409 125 R N 0.271 120.831 120.500 0.101 0.000 2.113 125 R HA -0.138 4.202 4.340 -0.001 0.000 0.244 125 R C 1.197 177.560 176.300 0.105 0.000 1.142 125 R CA 0.966 57.114 56.100 0.079 0.000 0.953 125 R CB -0.551 29.763 30.300 0.024 0.000 0.860 125 R HN 0.176 nan 8.270 nan 0.000 0.438 129 S N -0.013 115.821 115.700 0.223 0.000 2.423 129 S HA -0.161 4.308 4.470 -0.001 0.000 0.231 129 S C 2.171 176.791 174.600 0.033 0.000 1.014 129 S CA 1.549 59.830 58.200 0.135 0.000 0.965 129 S CB -0.228 63.003 63.200 0.053 0.000 0.785 129 S HN 0.492 nan 8.310 nan 0.000 0.495 130 S N 0.756 116.325 115.700 -0.218 0.000 2.469 130 S HA -0.024 4.445 4.470 -0.001 0.000 0.238 130 S C 1.205 175.586 174.600 -0.366 0.000 0.998 130 S CA 0.744 58.715 58.200 -0.381 0.000 0.957 130 S CB -0.596 62.243 63.200 -0.601 0.000 0.764 130 S HN 0.470 nan 8.310 nan 0.000 0.514 131 F N 1.905 121.954 119.950 0.166 0.000 2.776 131 F HA 0.551 5.078 4.527 -0.001 0.000 0.300 131 F C 1.546 177.402 175.800 0.094 0.000 1.116 131 F CA 0.072 58.129 58.000 0.094 0.000 1.375 131 F CB 0.076 39.100 39.000 0.041 0.000 1.109 131 F HN 0.529 nan 8.300 nan 0.000 0.585 132 G N -0.218 108.816 108.800 0.390 0.000 2.359 132 G HA2 0.138 4.097 3.960 -0.001 0.000 0.293 132 G HA3 0.138 4.097 3.960 -0.001 0.000 0.293 132 G C -1.810 173.326 174.900 0.392 0.000 1.300 132 G CA -1.167 44.148 45.100 0.359 0.000 0.888 132 G HN -0.006 nan 8.290 nan 0.000 0.541 133 Q N -0.370 119.606 119.800 0.295 0.000 2.286 133 Q HA 0.590 4.929 4.340 -0.001 0.000 0.257 133 Q C -0.338 175.732 176.000 0.117 0.000 0.941 133 Q CA -0.367 55.539 55.803 0.172 0.000 0.912 133 Q CB 0.634 29.440 28.738 0.112 0.000 1.192 133 Q HN 0.416 nan 8.270 nan 0.000 0.410 134 I N 4.489 125.039 120.570 -0.033 0.000 2.306 134 I HA 0.065 4.235 4.170 -0.001 0.000 0.288 134 I C 1.101 177.154 176.117 -0.107 0.000 1.036 134 I CA -0.106 61.066 61.300 -0.212 0.000 1.221 134 I CB 1.121 38.957 38.000 -0.272 0.000 1.385 134 I HN 0.856 nan 8.210 nan 0.000 0.472 135 E N 5.889 126.041 120.200 -0.081 0.000 2.274 135 E HA -0.043 4.306 4.350 -0.001 0.000 0.194 135 E C 0.350 176.922 176.600 -0.047 0.000 0.996 135 E CA 0.877 57.255 56.400 -0.036 0.000 0.840 135 E CB 0.583 30.280 29.700 -0.004 0.000 0.772 135 E HN 0.701 nan 8.360 nan 0.000 0.491 136 E N -0.789 119.364 120.200 -0.078 0.000 2.388 136 E HA 0.284 4.634 4.350 -0.001 0.000 0.282 136 E C -2.334 174.218 176.600 -0.080 0.000 1.026 136 E CA -0.780 55.585 56.400 -0.058 0.000 0.820 136 E CB 1.985 31.666 29.700 -0.032 0.000 1.226 136 E HN 0.140 nan 8.360 nan 0.000 0.432 137 C N 4.170 123.440 119.300 -0.051 0.000 2.752 137 C HA 0.733 5.193 4.460 -0.001 0.000 0.360 137 C C -1.578 173.406 174.990 -0.009 0.000 1.081 137 C CA -0.402 58.584 59.018 -0.052 0.000 1.272 137 C CB 0.794 28.486 27.740 -0.080 0.000 1.754 137 C HN 0.854 nan 8.230 nan 0.000 0.483 138 R N 6.267 126.781 120.500 0.024 0.000 2.538 138 R HA 0.670 5.010 4.340 -0.001 0.000 0.292 138 R C -1.075 175.243 176.300 0.031 0.000 1.008 138 R CA -0.641 55.488 56.100 0.049 0.000 0.896 138 R CB 0.903 31.267 30.300 0.106 0.000 1.187 138 R HN 0.715 nan 8.270 nan 0.000 0.440 139 I N 5.268 125.841 120.570 0.005 0.000 2.416 139 I HA 0.136 4.305 4.170 -0.001 0.000 0.288 139 I C 0.212 176.336 176.117 0.011 0.000 1.051 139 I CA -0.633 60.654 61.300 -0.022 0.000 1.375 139 I CB 0.755 38.742 38.000 -0.021 0.000 1.407 139 I HN 0.618 nan 8.210 nan 0.000 0.516 140 L N 8.171 129.392 121.223 -0.004 0.000 2.410 140 L HA 0.194 4.534 4.340 -0.001 0.000 0.273 140 L C 0.563 177.448 176.870 0.025 0.000 1.144 140 L CA 0.639 55.505 54.840 0.043 0.000 0.863 140 L CB 0.033 42.119 42.059 0.046 0.000 1.140 140 L HN 0.518 nan 8.230 nan 0.000 0.463 141 R N 1.742 122.264 120.500 0.037 0.000 2.795 141 R HA 0.670 5.009 4.340 -0.001 0.000 0.275 141 R C -0.016 176.302 176.300 0.030 0.000 0.981 141 R CA -0.806 55.309 56.100 0.025 0.000 0.917 141 R CB 1.689 32.001 30.300 0.019 0.000 1.202 141 R HN 0.737 nan 8.270 nan 0.000 0.469 142 G N 0.901 109.715 108.800 0.023 0.000 2.525 142 G HA2 0.243 4.202 3.960 -0.001 0.000 0.287 142 G HA3 0.243 4.202 3.960 -0.001 0.000 0.287 142 G C -1.695 173.216 174.900 0.019 0.000 1.350 142 G CA -1.069 44.044 45.100 0.023 0.000 1.039 142 G HN 0.318 nan 8.290 nan 0.000 0.513 143 P HA -0.016 nan 4.420 nan 0.000 0.218 143 P C 0.673 177.980 177.300 0.011 0.000 1.148 143 P CA 1.047 64.155 63.100 0.014 0.000 0.822 143 P CB 0.268 31.976 31.700 0.012 0.000 0.784 144 D N -1.748 118.658 120.400 0.010 0.000 2.395 144 D HA 0.168 4.807 4.640 -0.001 0.000 0.226 144 D C 1.343 177.648 176.300 0.008 0.000 1.146 144 D CA 0.487 54.492 54.000 0.008 0.000 0.830 144 D CB -0.225 40.580 40.800 0.007 0.000 0.958 144 D HN 0.121 nan 8.370 nan 0.000 0.501 145 G N 1.157 109.962 108.800 0.010 0.000 2.168 145 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.263 145 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.263 145 G C 0.412 175.316 174.900 0.007 0.000 0.977 145 G CA -0.060 45.045 45.100 0.009 0.000 0.659 145 G HN 0.378 nan 8.290 nan 0.000 0.533 146 L N 1.435 122.662 121.223 0.007 0.000 2.410 146 L HA 0.405 4.744 4.340 -0.001 0.000 0.273 146 L C 1.392 178.265 176.870 0.005 0.000 1.152 146 L CA 0.024 54.867 54.840 0.005 0.000 0.855 146 L CB 1.254 43.317 42.059 0.006 0.000 1.129 146 L HN 0.235 nan 8.230 nan 0.000 0.463 147 S N 2.632 118.332 115.700 0.001 0.000 2.552 147 S HA 0.053 4.522 4.470 -0.001 0.000 0.289 147 S C 1.106 175.705 174.600 -0.002 0.000 1.304 147 S CA -0.197 58.000 58.200 -0.004 0.000 1.063 147 S CB 0.361 63.553 63.200 -0.013 0.000 0.848 147 S HN 0.591 nan 8.310 nan 0.000 0.499 148 R N 2.945 123.444 120.500 -0.001 0.000 2.320 148 R HA 0.178 4.517 4.340 -0.001 0.000 0.211 148 R C 1.501 177.798 176.300 -0.005 0.000 0.931 148 R CA 0.519 56.623 56.100 0.007 0.000 1.071 148 R CB -0.268 30.047 30.300 0.025 0.000 1.025 148 R HN 0.969 nan 8.270 nan 0.000 0.495 149 G N 1.179 109.962 108.800 -0.027 0.000 2.176 149 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.252 149 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.252 149 G C 0.112 174.956 174.900 -0.094 0.000 1.024 149 G CA 0.267 45.341 45.100 -0.044 0.000 0.755 149 G HN 0.493 nan 8.290 nan 0.000 0.507 150 C N -2.597 116.617 119.300 -0.144 0.000 3.318 150 C HA 1.081 5.541 4.460 -0.001 0.000 0.322 150 C C 0.187 174.957 174.990 -0.367 0.000 1.398 150 C CA -0.363 58.458 59.018 -0.328 0.000 1.339 150 C CB 1.624 29.157 27.740 -0.346 0.000 1.668 150 C HN 2.126 nan 8.230 nan 0.000 0.462 151 A N 0.142 122.609 122.820 -0.587 0.000 2.594 151 A HA 0.920 5.240 4.320 -0.001 0.000 0.291 151 A C -1.734 175.440 177.584 -0.684 0.000 1.105 151 A CA -0.409 51.349 52.037 -0.466 0.000 0.694 151 A CB 0.973 19.807 19.000 -0.276 0.000 1.291 151 A HN 0.875 nan 8.150 nan 0.000 0.410 152 F N 0.283 120.165 119.950 -0.113 0.000 2.458 152 F HA 0.608 5.134 4.527 -0.001 0.000 0.336 152 F C -0.001 175.707 175.800 -0.153 0.000 1.114 152 F CA -0.638 57.309 58.000 -0.088 0.000 0.987 152 F CB 2.333 41.329 39.000 -0.006 0.000 1.130 152 F HN 0.248 nan 8.300 nan 0.000 0.458 153 V N 2.337 122.237 119.914 -0.023 0.000 2.483 153 V HA 0.421 4.540 4.120 -0.001 0.000 0.297 153 V C -0.479 175.541 176.094 -0.122 0.000 1.027 153 V CA -0.702 61.481 62.300 -0.195 0.000 0.855 153 V CB 1.864 33.409 31.823 -0.463 0.000 0.995 153 V HN 0.782 nan 8.190 nan 0.000 0.424 154 T N 5.929 120.399 114.554 -0.139 0.000 2.743 154 T HA 0.620 4.969 4.350 -0.001 0.000 0.292 154 T C -0.316 174.300 174.700 -0.141 0.000 0.972 154 T CA -0.030 62.045 62.100 -0.041 0.000 0.967 154 T CB 0.414 69.278 68.868 -0.006 0.000 0.926 154 T HN 0.266 nan 8.240 nan 0.000 0.459 155 F N 1.407 121.385 119.950 0.047 0.000 2.375 155 F HA 0.321 4.847 4.527 -0.001 0.000 0.317 155 F C 2.324 178.157 175.800 0.056 0.000 1.124 155 F CA -0.660 57.376 58.000 0.059 0.000 1.050 155 F CB 0.756 39.801 39.000 0.077 0.000 1.314 155 F HN 0.599 nan 8.300 nan 0.000 0.511 156 T N -3.869 110.850 114.554 0.275 0.000 3.035 156 T HA 0.047 4.396 4.350 -0.001 0.000 0.259 156 T C 0.507 175.292 174.700 0.142 0.000 1.078 156 T CA 0.835 63.029 62.100 0.156 0.000 1.132 156 T CB -0.511 68.431 68.868 0.122 0.000 0.900 156 T HN 0.601 nan 8.240 nan 0.000 0.480 157 T N -0.951 113.705 114.554 0.169 0.000 2.841 157 T HA 0.477 4.826 4.350 -0.001 0.000 0.285 157 T C 0.693 175.465 174.700 0.119 0.000 0.991 157 T CA -1.025 61.143 62.100 0.113 0.000 0.966 157 T CB 2.344 71.258 68.868 0.076 0.000 0.962 157 T HN 0.130 nan 8.240 nan 0.000 0.438 158 R N 2.356 122.924 120.500 0.114 0.000 2.133 158 R HA -0.069 4.271 4.340 -0.001 0.000 0.247 158 R C 1.245 177.613 176.300 0.114 0.000 1.151 158 R CA 1.423 57.617 56.100 0.157 0.000 0.971 158 R CB -0.919 29.433 30.300 0.087 0.000 0.866 158 R HN 0.899 nan 8.270 nan 0.000 0.447 162 Q N 1.164 120.885 119.800 -0.132 0.000 2.135 162 Q HA -0.091 4.248 4.340 -0.001 0.000 0.204 162 Q C 1.750 177.643 176.000 -0.178 0.000 0.981 162 Q CA 2.998 58.744 55.803 -0.096 0.000 0.856 162 Q CB -0.861 27.921 28.738 0.074 0.000 0.902 162 Q HN 0.591 nan 8.270 nan 0.000 0.425 163 T N 0.030 114.461 114.554 -0.205 0.000 2.821 163 T HA -0.016 4.333 4.350 -0.001 0.000 0.267 163 T C 1.630 176.088 174.700 -0.403 0.000 1.046 163 T CA 1.200 63.183 62.100 -0.195 0.000 1.139 163 T CB -0.449 68.364 68.868 -0.092 0.000 0.871 163 T HN 0.466 nan 8.240 nan 0.000 0.454 164 A N 1.071 123.521 122.820 -0.616 0.000 1.930 164 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 164 A C 2.235 179.528 177.584 -0.484 0.000 1.175 164 A CA 1.000 52.468 52.037 -0.949 0.000 0.627 164 A CB -0.687 18.025 19.000 -0.479 0.000 0.815 164 A HN 0.506 nan 8.150 nan 0.000 0.443 165 I N -0.540 119.836 120.570 -0.324 0.000 2.099 165 I HA -0.300 3.869 4.170 -0.001 0.000 0.239 165 I C 2.571 178.612 176.117 -0.128 0.000 1.066 165 I CA 2.013 63.188 61.300 -0.208 0.000 1.324 165 I CB -0.315 37.511 38.000 -0.290 0.000 1.037 165 I HN 0.354 nan 8.210 nan 0.000 0.401 166 K N 1.131 121.447 120.400 -0.141 0.000 2.103 166 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 166 K C 1.094 177.659 176.600 -0.060 0.000 1.048 166 K CA 1.211 57.454 56.287 -0.073 0.000 0.930 166 K CB -0.025 32.439 32.500 -0.060 0.000 0.716 166 K HN 0.343 nan 8.250 nan 0.000 0.444 170 Q N 2.659 122.164 119.800 -0.492 0.000 2.437 170 Q HA -0.275 4.065 4.340 -0.001 0.000 0.274 170 Q C 0.755 176.664 176.000 -0.151 0.000 1.165 170 Q CA 0.829 56.428 55.803 -0.339 0.000 0.925 170 Q CB -1.349 27.139 28.738 -0.417 0.000 1.327 170 Q HN 0.658 nan 8.270 nan 0.000 0.505 171 A N 0.151 122.914 122.820 -0.095 0.000 2.072 171 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 171 A C 0.875 178.429 177.584 -0.051 0.000 1.156 171 A CA 1.560 53.564 52.037 -0.055 0.000 0.701 171 A CB 0.267 19.245 19.000 -0.037 0.000 0.816 171 A HN 0.591 nan 8.150 nan 0.000 0.458 172 Q N -2.798 116.968 119.800 -0.057 0.000 2.575 172 Q HA 0.575 4.914 4.340 -0.001 0.000 0.290 172 Q C -1.311 174.662 176.000 -0.046 0.000 0.963 172 Q CA -0.848 54.927 55.803 -0.046 0.000 0.783 172 Q CB 0.856 29.569 28.738 -0.042 0.000 1.467 172 Q HN 0.014 nan 8.270 nan 0.000 0.402 176 G N 2.145 110.940 108.800 -0.009 0.000 2.184 176 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.264 176 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.264 176 G C 0.164 175.060 174.900 -0.006 0.000 0.975 176 G CA 0.313 45.409 45.100 -0.007 0.000 0.642 176 G HN 0.591 nan 8.290 nan 0.000 0.536 177 C N 1.393 120.688 119.300 -0.009 0.000 2.350 177 C HA 0.640 5.100 4.460 -0.001 0.000 0.348 177 C C 2.124 177.110 174.990 -0.007 0.000 1.260 177 C CA 0.269 59.282 59.018 -0.008 0.000 1.966 177 C CB 1.281 29.013 27.740 -0.012 0.000 2.380 177 C HN 0.798 nan 8.230 nan 0.000 0.535 178 S N 1.379 117.078 115.700 -0.003 0.000 2.489 178 S HA 0.041 4.510 4.470 -0.001 0.000 0.228 178 S C 0.496 175.093 174.600 -0.005 0.000 0.995 178 S CA 0.216 58.414 58.200 -0.002 0.000 0.934 178 S CB -0.117 63.085 63.200 0.003 0.000 0.771 178 S HN 0.763 nan 8.310 nan 0.000 0.522 179 S N 1.255 116.951 115.700 -0.008 0.000 2.638 179 S HA 0.666 5.135 4.470 -0.001 0.000 0.274 179 S C -2.978 171.605 174.600 -0.028 0.000 1.157 179 S CA -1.273 56.918 58.200 -0.015 0.000 0.826 179 S CB 1.197 64.392 63.200 -0.008 0.000 1.139 179 S HN 0.100 nan 8.310 nan 0.000 0.474 183 V N 5.714 125.892 119.914 0.439 0.000 2.488 183 V HA 0.743 4.863 4.120 -0.001 0.000 0.293 183 V C -0.367 175.727 176.094 -0.001 0.000 1.027 183 V CA -0.628 61.771 62.300 0.165 0.000 0.862 183 V CB 1.817 33.750 31.823 0.183 0.000 1.008 183 V HN 0.992 nan 8.190 nan 0.000 0.428 184 K N 2.870 123.248 120.400 -0.036 0.000 2.579 184 K HA 0.635 4.954 4.320 -0.001 0.000 0.284 184 K C -1.328 175.218 176.600 -0.091 0.000 0.990 184 K CA -0.960 55.258 56.287 -0.115 0.000 0.880 184 K CB 1.554 34.054 32.500 0.000 0.000 1.488 184 K HN 0.164 nan 8.250 nan 0.000 0.425 185 F N 1.664 121.648 119.950 0.056 0.000 2.578 185 F HA 0.215 4.741 4.527 -0.001 0.000 0.376 185 F C 1.145 177.018 175.800 0.121 0.000 1.085 185 F CA 0.370 58.419 58.000 0.080 0.000 1.260 185 F CB 0.613 39.635 39.000 0.035 0.000 1.095 185 F HN 0.697 nan 8.300 nan 0.000 0.573 186 A N 3.467 126.518 122.820 0.385 0.000 2.425 186 A HA 0.203 4.522 4.320 -0.001 0.000 0.242 186 A C 0.319 178.022 177.584 0.199 0.000 1.077 186 A CA -0.768 51.485 52.037 0.359 0.000 0.781 186 A CB 0.109 19.380 19.000 0.450 0.000 1.020 186 A HN 0.686 nan 8.150 nan 0.000 0.494 187 D N 0.000 120.477 120.400 0.128 0.000 6.856 187 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 187 D CA 0.000 54.026 54.000 0.044 0.000 0.868 187 D CB 0.000 40.800 40.800 0.001 0.000 0.688 187 D HN 0.000 nan 8.370 nan 0.000 0.683