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 3c8x_1_A DATA FIRST_RESID 27 DATA SEQUENCE KEVVLLDFAA AXXXLGWLTH PYGKGWDLMQ NIMNDMPIYM YSVcNVMSGD DATA SEQUENCE QDNWLRTNWV YRGEAERIFI ELKFTVRDcN SFPGGASScK ETFNLYYAES DATA SEQUENCE DLDYGTNFQK RLFTKIDTIA PDXXXXXXXX XXXHVKLNVE ERSVGPLTRK DATA SEQUENCE GFYLAFQDIG AcVALLSVRV YYKK 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.527 176.600 -0.121 0.000 0.988 27 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 27 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 28 E N 1.833 121.952 120.200 -0.135 0.000 2.259 28 E HA 0.420 4.771 4.350 0.002 0.000 0.281 28 E C -0.511 176.002 176.600 -0.146 0.000 1.027 28 E CA -0.805 55.515 56.400 -0.132 0.000 0.838 28 E CB 1.862 31.384 29.700 -0.296 0.000 1.066 28 E HN 0.313 nan 8.360 nan 0.000 0.401 29 V N 4.026 123.810 119.914 -0.217 0.000 2.384 29 V HA 0.144 4.265 4.120 0.002 0.000 0.287 29 V C -0.032 176.086 176.094 0.039 0.000 1.020 29 V CA -0.836 61.352 62.300 -0.188 0.000 0.850 29 V CB 1.633 33.182 31.823 -0.457 0.000 0.987 29 V HN 0.435 nan 8.190 nan 0.000 0.436 30 V N 6.865 126.842 119.914 0.105 0.000 2.432 30 V HA 0.236 4.357 4.120 0.002 0.000 0.271 30 V C 0.920 177.152 176.094 0.230 0.000 1.046 30 V CA 0.061 62.479 62.300 0.197 0.000 0.945 30 V CB 1.243 33.151 31.823 0.141 0.000 0.992 30 V HN 0.758 nan 8.190 nan 0.000 0.471 31 L N 4.873 126.273 121.223 0.295 0.000 2.408 31 L HA 0.358 4.699 4.340 0.002 0.000 0.215 31 L C 0.101 177.111 176.870 0.233 0.000 1.081 31 L CA 0.637 55.641 54.840 0.273 0.000 0.840 31 L CB 0.316 42.580 42.059 0.341 0.000 1.002 31 L HN 0.471 nan 8.230 nan 0.000 0.468 32 L N -0.397 120.990 121.223 0.273 0.000 2.526 32 L HA 0.502 4.843 4.340 0.002 0.000 0.263 32 L C -2.043 175.019 176.870 0.320 0.000 0.943 32 L CA -0.209 54.808 54.840 0.296 0.000 0.859 32 L CB 2.009 44.264 42.059 0.327 0.000 1.313 32 L HN -0.193 nan 8.230 nan 0.000 0.406 33 D N 3.147 123.730 120.400 0.305 0.000 2.330 33 D HA 0.141 4.782 4.640 0.002 0.000 0.249 33 D C 0.362 176.828 176.300 0.278 0.000 1.306 33 D CA -0.344 53.824 54.000 0.279 0.000 0.956 33 D CB 0.523 41.435 40.800 0.187 0.000 1.261 33 D HN 0.399 nan 8.370 nan 0.000 0.544 34 F N 3.749 123.824 119.950 0.209 0.000 2.095 34 F HA -0.075 4.452 4.527 0.001 0.000 0.298 34 F C 1.897 177.718 175.800 0.034 0.000 1.104 34 F CA 2.054 60.113 58.000 0.099 0.000 1.232 34 F CB -0.035 39.005 39.000 0.067 0.000 0.987 34 F HN 0.378 nan 8.300 nan 0.000 0.475 35 A N 0.076 122.862 122.820 -0.057 0.000 2.067 35 A HA 0.114 4.435 4.320 0.002 0.000 0.219 35 A C 2.107 179.611 177.584 -0.134 0.000 1.158 35 A CA 1.275 53.214 52.037 -0.162 0.000 0.661 35 A CB -1.354 17.672 19.000 0.044 0.000 0.801 35 A HN 0.505 nan 8.150 nan 0.000 0.452 36 A N -1.769 121.019 122.820 -0.053 0.000 2.307 36 A HA 0.633 4.954 4.320 0.002 0.000 0.218 36 A C 0.837 178.405 177.584 -0.027 0.000 1.228 36 A CA 1.157 53.180 52.037 -0.022 0.000 0.857 36 A CB -0.957 18.058 19.000 0.024 0.000 0.897 36 A HN 2.166 nan 8.150 nan 0.000 0.495 42 G N 0.533 109.466 108.800 0.222 0.000 2.298 42 G HA2 -0.223 3.738 3.960 0.002 0.000 0.287 42 G HA3 -0.223 3.738 3.960 0.002 0.000 0.287 42 G C -0.709 174.456 174.900 0.442 0.000 1.075 42 G CA -0.018 45.242 45.100 0.267 0.000 0.960 42 G HN 0.121 nan 8.290 nan 0.000 0.502 43 W N -0.515 120.882 121.300 0.160 0.000 2.218 43 W HA 0.631 5.292 4.660 0.001 0.000 0.326 43 W C 0.777 177.301 176.519 0.009 0.000 1.276 43 W CA -1.313 56.067 57.345 0.058 0.000 1.210 43 W CB 0.562 29.972 29.460 -0.084 0.000 1.143 43 W HN 0.332 nan 8.180 nan 0.000 0.563 44 L N 4.070 125.361 121.223 0.114 0.000 2.326 44 L HA 0.506 4.847 4.340 0.002 0.000 0.278 44 L C 0.466 177.302 176.870 -0.057 0.000 1.092 44 L CA -0.080 54.771 54.840 0.018 0.000 0.810 44 L CB 0.723 42.729 42.059 -0.089 0.000 1.153 44 L HN 0.505 nan 8.230 nan 0.000 0.439 45 T N 0.238 114.841 114.554 0.082 0.000 2.792 45 T HA 0.407 4.758 4.350 0.002 0.000 0.280 45 T C -0.824 173.988 174.700 0.188 0.000 0.990 45 T CA -0.627 61.543 62.100 0.117 0.000 0.960 45 T CB 1.208 70.231 68.868 0.259 0.000 0.939 45 T HN 0.670 nan 8.240 nan 0.000 0.439 46 H N 3.906 122.978 119.070 0.003 0.000 3.078 46 H HA 0.499 5.056 4.556 0.001 0.000 0.319 46 H C -2.885 172.540 175.328 0.162 0.000 0.995 46 H CA -1.795 54.283 56.048 0.050 0.000 1.417 46 H CB 1.838 31.558 29.762 -0.070 0.000 1.598 46 H HN 0.437 nan 8.280 nan 0.000 0.515 47 P HA 0.036 nan 4.420 nan 0.000 0.272 47 P C -0.903 176.502 177.300 0.175 0.000 1.230 47 P CA -0.268 62.844 63.100 0.021 0.000 0.788 47 P CB 1.144 32.828 31.700 -0.027 0.000 0.949 48 Y N 0.700 121.066 120.300 0.109 0.000 2.327 48 Y HA 0.454 5.005 4.550 0.001 0.000 0.336 48 Y C 1.350 177.302 175.900 0.086 0.000 1.035 48 Y CA 1.556 59.723 58.100 0.111 0.000 1.165 48 Y CB 0.506 39.032 38.460 0.109 0.000 1.181 48 Y HN 0.854 nan 8.280 nan 0.000 0.494 49 G N 5.125 113.555 108.800 -0.617 0.000 3.922 49 G HA2 -0.287 3.674 3.960 0.002 0.000 0.208 49 G HA3 -0.287 3.674 3.960 0.002 0.000 0.208 49 G C 0.955 175.735 174.900 -0.199 0.000 1.491 49 G CA 0.175 44.985 45.100 -0.483 0.000 1.017 49 G HN 0.494 nan 8.290 nan 0.000 0.603 50 K N 2.534 122.871 120.400 -0.105 0.000 2.525 50 K HA 0.261 4.582 4.320 0.002 0.000 0.192 50 K C 1.567 178.118 176.600 -0.081 0.000 1.029 50 K CA 1.075 57.316 56.287 -0.076 0.000 1.029 50 K CB 0.271 32.741 32.500 -0.049 0.000 0.814 50 K HN 0.616 nan 8.250 nan 0.000 0.503 51 G N -0.070 108.694 108.800 -0.060 0.000 3.134 51 G HA2 0.225 4.186 3.960 0.002 0.000 0.158 51 G HA3 0.225 4.186 3.960 0.002 0.000 0.158 51 G C -1.021 173.855 174.900 -0.040 0.000 1.334 51 G CA -0.798 44.266 45.100 -0.061 0.000 1.001 51 G HN 0.114 nan 8.290 nan 0.000 0.600 52 W N 0.574 121.850 121.300 -0.039 0.000 2.231 52 W HA 0.402 5.062 4.660 0.001 0.000 0.341 52 W C -0.098 176.467 176.519 0.076 0.000 1.298 52 W CA 0.563 57.914 57.345 0.010 0.000 1.266 52 W CB 0.475 29.932 29.460 -0.005 0.000 1.172 52 W HN 0.337 nan 8.180 nan 0.000 0.568 53 D N 2.247 122.865 120.400 0.363 0.000 2.646 53 D HA 0.260 4.901 4.640 0.002 0.000 0.245 53 D C -1.653 174.746 176.300 0.165 0.000 1.099 53 D CA -0.859 53.260 54.000 0.198 0.000 0.849 53 D CB 1.182 42.012 40.800 0.050 0.000 1.448 53 D HN 0.148 nan 8.370 nan 0.000 0.489 54 L N 4.222 125.441 121.223 -0.008 0.000 2.369 54 L HA 0.395 4.736 4.340 0.002 0.000 0.279 54 L C -0.769 176.024 176.870 -0.128 0.000 1.108 54 L CA 0.395 55.017 54.840 -0.363 0.000 0.852 54 L CB 0.153 41.993 42.059 -0.365 0.000 1.169 54 L HN 0.527 nan 8.230 nan 0.000 0.452 55 M N 6.071 125.609 119.600 -0.104 0.000 2.318 55 M HA 0.455 4.936 4.480 0.002 0.000 0.347 55 M C -0.371 175.921 176.300 -0.015 0.000 1.175 55 M CA -0.255 55.027 55.300 -0.030 0.000 1.075 55 M CB 1.450 34.046 32.600 -0.005 0.000 1.614 55 M HN 0.664 nan 8.290 nan 0.000 0.456 56 Q N 1.941 121.724 119.800 -0.030 0.000 2.377 56 Q HA 0.501 4.842 4.340 0.002 0.000 0.279 56 Q C -1.763 174.150 176.000 -0.144 0.000 1.049 56 Q CA -1.114 54.630 55.803 -0.099 0.000 0.825 56 Q CB 2.098 30.841 28.738 0.009 0.000 1.401 56 Q HN 0.616 nan 8.270 nan 0.000 0.404 57 N N 2.778 121.329 118.700 -0.248 0.000 2.524 57 N HA 0.317 5.058 4.740 0.002 0.000 0.261 57 N C -0.582 174.773 175.510 -0.259 0.000 0.998 57 N CA -0.767 52.169 53.050 -0.191 0.000 0.915 57 N CB 1.092 39.484 38.487 -0.158 0.000 1.187 57 N HN 0.828 nan 8.380 nan 0.000 0.507 58 I N -0.183 120.283 120.570 -0.173 0.000 3.856 58 I HA 0.325 4.496 4.170 0.002 0.000 0.330 58 I C 0.055 176.122 176.117 -0.084 0.000 1.546 58 I CA -0.247 60.966 61.300 -0.145 0.000 1.132 58 I CB 0.281 38.233 38.000 -0.081 0.000 1.157 58 I HN 0.175 nan 8.210 nan 0.000 0.440 59 M N 0.856 120.407 119.600 -0.082 0.000 2.333 59 M HA 0.335 4.816 4.480 0.002 0.000 0.257 59 M C 0.080 176.349 176.300 -0.053 0.000 1.078 59 M CA 0.359 55.626 55.300 -0.054 0.000 1.005 59 M CB -0.885 31.687 32.600 -0.046 0.000 1.444 59 M HN 0.405 nan 8.290 nan 0.000 0.496 60 N N -0.312 118.348 118.700 -0.068 0.000 2.815 60 N HA 0.173 4.913 4.740 0.002 0.000 0.315 60 N C 0.038 175.515 175.510 -0.056 0.000 1.320 60 N CA -0.954 52.060 53.050 -0.059 0.000 0.846 60 N CB 1.201 39.648 38.487 -0.067 0.000 1.344 60 N HN -0.144 nan 8.380 nan 0.000 0.593 61 D N 0.095 120.467 120.400 -0.046 0.000 2.123 61 D HA -0.047 4.594 4.640 0.002 0.000 0.196 61 D C 0.096 176.370 176.300 -0.044 0.000 0.992 61 D CA 1.732 55.710 54.000 -0.038 0.000 0.833 61 D CB 0.180 40.962 40.800 -0.031 0.000 0.954 61 D HN 0.317 nan 8.370 nan 0.000 0.455 62 M N 0.273 119.836 119.600 -0.061 0.000 2.464 62 M HA 0.342 4.823 4.480 0.002 0.000 0.308 62 M C -2.463 173.760 176.300 -0.128 0.000 1.127 62 M CA -2.113 53.143 55.300 -0.073 0.000 0.913 62 M CB 2.029 34.594 32.600 -0.058 0.000 1.689 62 M HN -0.273 nan 8.290 nan 0.000 0.445 63 P HA 0.470 nan 4.420 nan 0.000 0.275 63 P C -1.033 176.025 177.300 -0.405 0.000 1.228 63 P CA -0.191 62.684 63.100 -0.375 0.000 0.786 63 P CB 0.938 32.346 31.700 -0.487 0.000 0.927 64 I N 2.559 122.829 120.570 -0.501 0.000 2.406 64 I HA 0.325 4.496 4.170 0.002 0.000 0.290 64 I C -0.588 175.219 176.117 -0.516 0.000 0.999 64 I CA -0.790 60.286 61.300 -0.372 0.000 1.124 64 I CB 1.192 39.075 38.000 -0.196 0.000 1.289 64 I HN 0.260 nan 8.210 nan 0.000 0.441 65 Y N 6.115 126.300 120.300 -0.191 0.000 2.462 65 Y HA 0.730 5.281 4.550 0.001 0.000 0.346 65 Y C -0.212 175.657 175.900 -0.051 0.000 0.976 65 Y CA -0.891 57.088 58.100 -0.202 0.000 1.044 65 Y CB 2.237 40.468 38.460 -0.382 0.000 1.230 65 Y HN 0.377 nan 8.280 nan 0.000 0.455 66 M N 2.693 122.399 119.600 0.176 0.000 2.365 66 M HA 0.338 4.819 4.480 0.002 0.000 0.287 66 M C -1.923 174.403 176.300 0.043 0.000 1.154 66 M CA -0.656 54.781 55.300 0.230 0.000 0.941 66 M CB 2.498 35.188 32.600 0.150 0.000 1.704 66 M HN 0.491 nan 8.290 nan 0.000 0.479 67 Y N 1.157 121.507 120.300 0.082 0.000 2.308 67 Y HA 0.652 5.203 4.550 0.002 0.000 0.329 67 Y C 0.545 176.573 175.900 0.214 0.000 1.111 67 Y CA 0.067 58.221 58.100 0.091 0.000 1.179 67 Y CB 1.635 40.033 38.460 -0.104 0.000 1.201 67 Y HN 0.692 nan 8.280 nan 0.000 0.483 68 S N 1.757 117.706 115.700 0.415 0.000 2.651 68 S HA 0.875 5.346 4.470 0.002 0.000 0.279 68 S C -1.568 173.055 174.600 0.039 0.000 1.148 68 S CA -0.840 57.506 58.200 0.244 0.000 0.837 68 S CB 1.895 65.155 63.200 0.100 0.000 1.138 68 S HN 0.593 nan 8.310 nan 0.000 0.478 69 V N -0.390 119.347 119.914 -0.294 0.000 3.048 69 V HA 0.726 4.847 4.120 0.002 0.000 0.303 69 V C -1.389 174.503 176.094 -0.336 0.000 1.214 69 V CA -0.371 61.639 62.300 -0.483 0.000 0.984 69 V CB 1.832 32.957 31.823 -1.163 0.000 1.054 69 V HN 1.438 nan 8.190 nan 0.000 0.430 70 c N 5.762 124.209 118.600 -0.255 0.000 3.177 70 c HA 0.415 4.986 4.570 0.002 0.000 0.264 70 c C -0.115 173.843 174.090 -0.220 0.000 2.151 70 c CA -0.669 55.545 56.329 -0.192 0.000 1.254 70 c CB -1.073 41.387 42.510 -0.083 0.000 2.264 70 c HN 0.839 nan 8.230 nan 0.000 0.571 71 N N 1.620 120.176 118.700 -0.242 0.000 3.124 71 N HA 0.093 4.834 4.740 0.002 0.000 0.284 71 N C 1.167 176.537 175.510 -0.233 0.000 1.209 71 N CA 0.205 53.126 53.050 -0.215 0.000 1.149 71 N CB 1.054 39.428 38.487 -0.188 0.000 1.434 71 N HN 0.684 nan 8.380 nan 0.000 0.529 72 V N -2.198 117.527 119.914 -0.315 0.000 3.649 72 V HA 0.184 4.305 4.120 0.002 0.000 0.275 72 V C 1.332 177.249 176.094 -0.295 0.000 1.281 72 V CA 0.469 62.551 62.300 -0.363 0.000 1.143 72 V CB -0.083 31.327 31.823 -0.690 0.000 0.892 72 V HN 0.208 nan 8.190 nan 0.000 0.441 73 M N -0.356 119.105 119.600 -0.232 0.000 2.449 73 M HA 0.302 4.783 4.480 0.002 0.000 0.262 73 M C 1.965 178.200 176.300 -0.108 0.000 1.152 73 M CA 0.643 55.846 55.300 -0.162 0.000 1.104 73 M CB 0.015 32.528 32.600 -0.145 0.000 1.416 73 M HN 0.377 nan 8.290 nan 0.000 0.519 74 S N 0.060 115.695 115.700 -0.108 0.000 2.458 74 S HA 0.382 4.853 4.470 0.002 0.000 0.223 74 S C 0.917 175.479 174.600 -0.062 0.000 1.019 74 S CA 0.697 58.850 58.200 -0.079 0.000 0.937 74 S CB 0.128 63.279 63.200 -0.081 0.000 0.788 74 S HN 0.681 nan 8.310 nan 0.000 0.511 75 G N 1.757 110.517 108.800 -0.066 0.000 2.716 75 G HA2 -0.080 3.881 3.960 0.002 0.000 0.686 75 G HA3 -0.080 3.881 3.960 0.002 0.000 0.686 75 G C -0.789 174.087 174.900 -0.040 0.000 1.337 75 G CA -0.441 44.631 45.100 -0.047 0.000 0.829 75 G HN 0.184 nan 8.290 nan 0.000 0.599 76 D N -0.253 120.130 120.400 -0.027 0.000 2.689 76 D HA -0.135 4.506 4.640 0.002 0.000 0.237 76 D C 0.680 176.968 176.300 -0.020 0.000 1.148 76 D CA 1.797 55.788 54.000 -0.014 0.000 0.656 76 D CB -0.270 40.525 40.800 -0.008 0.000 1.050 76 D HN 0.651 nan 8.370 nan 0.000 0.426 77 Q N 0.482 120.259 119.800 -0.038 0.000 2.293 77 Q HA 0.383 4.724 4.340 0.002 0.000 0.251 77 Q C 0.219 176.201 176.000 -0.029 0.000 0.930 77 Q CA 0.239 56.008 55.803 -0.057 0.000 0.893 77 Q CB 1.455 30.130 28.738 -0.105 0.000 1.215 77 Q HN 0.185 nan 8.270 nan 0.000 0.425 78 D N 2.012 122.407 120.400 -0.009 0.000 2.978 78 D HA 0.137 4.778 4.640 0.002 0.000 0.268 78 D C -1.230 175.136 176.300 0.110 0.000 1.252 78 D CA -0.303 53.738 54.000 0.069 0.000 0.771 78 D CB 0.083 40.977 40.800 0.157 0.000 1.361 78 D HN 0.255 nan 8.370 nan 0.000 0.558 79 N N 1.558 120.232 118.700 -0.043 0.000 2.408 79 N HA 0.355 5.096 4.740 0.002 0.000 0.280 79 N C -0.863 174.712 175.510 0.110 0.000 1.002 79 N CA -0.187 52.890 53.050 0.045 0.000 0.907 79 N CB 0.986 39.391 38.487 -0.137 0.000 1.161 79 N HN 0.230 nan 8.380 nan 0.000 0.488 80 W N 1.684 123.088 121.300 0.174 0.000 2.632 80 W HA 0.526 5.187 4.660 0.001 0.000 0.328 80 W C -0.348 176.043 176.519 -0.214 0.000 1.044 80 W CA -0.736 56.593 57.345 -0.026 0.000 1.225 80 W CB 1.182 30.484 29.460 -0.264 0.000 1.396 80 W HN 0.227 nan 8.180 nan 0.000 0.499 81 L N 4.373 125.405 121.223 -0.319 0.000 2.381 81 L HA 0.607 4.948 4.340 0.002 0.000 0.274 81 L C -0.749 175.882 176.870 -0.398 0.000 0.988 81 L CA -1.039 53.467 54.840 -0.557 0.000 0.824 81 L CB 1.351 42.686 42.059 -1.208 0.000 1.263 81 L HN 0.463 nan 8.230 nan 0.000 0.410 82 R N 2.722 122.965 120.500 -0.428 0.000 2.534 82 R HA 0.562 4.903 4.340 0.002 0.000 0.301 82 R C -0.437 175.543 176.300 -0.534 0.000 0.961 82 R CA -0.133 55.721 56.100 -0.410 0.000 0.871 82 R CB 1.522 31.564 30.300 -0.430 0.000 1.170 82 R HN 0.885 nan 8.270 nan 0.000 0.446 83 T N 0.953 115.071 114.554 -0.726 0.000 2.726 83 T HA 0.080 4.431 4.350 0.002 0.000 0.294 83 T C 0.710 175.147 174.700 -0.438 0.000 1.013 83 T CA -0.739 60.559 62.100 -1.337 0.000 0.996 83 T CB 0.367 68.663 68.868 -0.953 0.000 1.016 83 T HN 0.712 nan 8.240 nan 0.000 0.529 84 N N 0.249 118.784 118.700 -0.275 0.000 2.297 84 N HA -0.063 4.677 4.740 0.002 0.000 0.232 84 N C 0.155 175.644 175.510 -0.036 0.000 1.311 84 N CA -0.634 52.483 53.050 0.111 0.000 0.897 84 N CB 0.101 38.727 38.487 0.232 0.000 1.137 84 N HN 0.922 nan 8.380 nan 0.000 0.449 85 W N 1.207 122.284 121.300 -0.372 0.000 2.210 85 W HA 0.334 4.995 4.660 0.002 0.000 0.330 85 W C -1.632 174.473 176.519 -0.690 0.000 1.334 85 W CA -0.521 56.255 57.345 -0.948 0.000 1.227 85 W CB 0.233 29.215 29.460 -0.798 0.000 1.178 85 W HN 0.146 nan 8.180 nan 0.000 0.560 86 V N 8.058 127.128 119.914 -1.407 0.000 2.495 86 V HA 0.166 4.287 4.120 0.002 0.000 0.298 86 V C -0.578 174.573 176.094 -1.572 0.000 1.031 86 V CA -0.934 60.618 62.300 -1.246 0.000 0.871 86 V CB 1.030 32.057 31.823 -1.328 0.000 0.988 86 V HN 0.376 nan 8.190 nan 0.000 0.432 87 Y N 3.249 123.085 120.300 -0.773 0.000 2.425 87 Y HA 0.193 4.744 4.550 0.001 0.000 0.331 87 Y C 1.530 177.247 175.900 -0.305 0.000 1.157 87 Y CA 0.227 58.025 58.100 -0.503 0.000 1.372 87 Y CB 0.589 38.975 38.460 -0.124 0.000 1.253 87 Y HN 0.583 nan 8.280 nan 0.000 0.536 88 R N 2.174 122.651 120.500 -0.038 0.000 2.093 88 R HA 0.068 4.409 4.340 0.002 0.000 0.224 88 R C 1.455 177.770 176.300 0.025 0.000 1.101 88 R CA 1.051 57.209 56.100 0.097 0.000 0.979 88 R CB -0.480 29.858 30.300 0.063 0.000 0.877 88 R HN 1.095 nan 8.270 nan 0.000 0.441 89 G N 0.052 108.885 108.800 0.055 0.000 2.622 89 G HA2 -0.420 3.541 3.960 0.002 0.000 0.307 89 G HA3 -0.420 3.541 3.960 0.002 0.000 0.307 89 G C 0.418 175.279 174.900 -0.065 0.000 1.226 89 G CA 0.523 45.634 45.100 0.017 0.000 0.997 89 G HN 0.378 nan 8.290 nan 0.000 0.551 90 E N 1.054 121.173 120.200 -0.135 0.000 2.479 90 E HA 0.552 4.903 4.350 0.002 0.000 0.193 90 E C 1.459 177.794 176.600 -0.442 0.000 1.049 90 E CA 0.947 57.236 56.400 -0.185 0.000 0.870 90 E CB 0.201 29.874 29.700 -0.045 0.000 0.944 90 E HN 1.401 nan 8.360 nan 0.000 0.492 91 A N 0.928 123.256 122.820 -0.820 0.000 2.540 91 A HA 0.101 4.422 4.320 0.002 0.000 0.239 91 A C 1.163 178.529 177.584 -0.364 0.000 1.061 91 A CA 0.671 52.165 52.037 -0.905 0.000 0.758 91 A CB 0.230 18.772 19.000 -0.764 0.000 0.991 91 A HN 0.389 nan 8.150 nan 0.000 0.502 92 E N 1.384 121.441 120.200 -0.238 0.000 2.357 92 E HA 0.098 4.449 4.350 0.002 0.000 0.202 92 E C 0.773 177.263 176.600 -0.183 0.000 0.855 92 E CA -0.168 56.137 56.400 -0.158 0.000 1.048 92 E CB 0.265 29.913 29.700 -0.087 0.000 1.037 92 E HN 0.687 nan 8.360 nan 0.000 0.499 93 R N 1.932 122.346 120.500 -0.144 0.000 2.343 93 R HA 0.375 4.716 4.340 0.002 0.000 0.320 93 R C -0.438 175.701 176.300 -0.269 0.000 0.956 93 R CA -0.481 55.463 56.100 -0.260 0.000 0.836 93 R CB 0.887 31.036 30.300 -0.252 0.000 1.151 93 R HN 0.198 nan 8.270 nan 0.000 0.450 94 I N 0.640 120.943 120.570 -0.444 0.000 2.498 94 I HA 0.511 4.682 4.170 0.002 0.000 0.301 94 I C -1.162 174.598 176.117 -0.595 0.000 0.984 94 I CA -0.835 60.248 61.300 -0.361 0.000 1.204 94 I CB 1.290 39.028 38.000 -0.437 0.000 1.362 94 I HN 0.384 nan 8.210 nan 0.000 0.471 95 F N 5.085 124.759 119.950 -0.459 0.000 2.443 95 F HA 0.629 5.157 4.527 0.002 0.000 0.335 95 F C -0.080 175.505 175.800 -0.357 0.000 1.104 95 F CA -0.595 57.097 58.000 -0.513 0.000 1.013 95 F CB 1.817 40.261 39.000 -0.927 0.000 1.136 95 F HN 0.289 nan 8.300 nan 0.000 0.470 96 I N 2.515 123.084 120.570 -0.002 0.000 2.389 96 I HA 0.274 4.445 4.170 0.002 0.000 0.288 96 I C -0.624 175.628 176.117 0.225 0.000 0.999 96 I CA -0.491 60.878 61.300 0.115 0.000 1.129 96 I CB 1.759 39.795 38.000 0.059 0.000 1.288 96 I HN 0.581 nan 8.210 nan 0.000 0.444 97 E N 7.952 128.340 120.200 0.314 0.000 2.145 97 E HA 0.551 4.902 4.350 0.002 0.000 0.270 97 E C -1.624 175.178 176.600 0.337 0.000 0.906 97 E CA -0.608 55.989 56.400 0.329 0.000 0.761 97 E CB 1.306 31.223 29.700 0.362 0.000 1.116 97 E HN 0.558 nan 8.360 nan 0.000 0.408 98 L N 4.380 125.821 121.223 0.362 0.000 2.322 98 L HA 0.533 4.874 4.340 0.002 0.000 0.281 98 L C -0.202 176.952 176.870 0.474 0.000 1.014 98 L CA -0.848 54.254 54.840 0.437 0.000 0.815 98 L CB 1.655 44.023 42.059 0.515 0.000 1.247 98 L HN 0.368 nan 8.230 nan 0.000 0.421 99 K N 4.297 124.944 120.400 0.412 0.000 2.345 99 K HA 0.773 5.093 4.320 0.002 0.000 0.255 99 K C -1.233 175.590 176.600 0.371 0.000 0.934 99 K CA -0.573 55.888 56.287 0.289 0.000 0.801 99 K CB 2.362 34.964 32.500 0.170 0.000 1.137 99 K HN 0.465 nan 8.250 nan 0.000 0.424 100 F N -2.066 117.965 119.950 0.135 0.000 2.719 100 F HA 0.391 4.919 4.527 0.002 0.000 0.309 100 F C -0.702 175.166 175.800 0.113 0.000 1.138 100 F CA -1.170 56.900 58.000 0.117 0.000 0.943 100 F CB 1.012 40.097 39.000 0.142 0.000 1.304 100 F HN 0.406 nan 8.300 nan 0.000 0.445 101 T N -0.138 114.551 114.554 0.226 0.000 2.929 101 T HA 0.825 5.176 4.350 0.002 0.000 0.284 101 T C -1.075 173.799 174.700 0.291 0.000 1.014 101 T CA -0.760 61.428 62.100 0.146 0.000 1.051 101 T CB 1.722 70.653 68.868 0.105 0.000 1.028 101 T HN 0.781 nan 8.240 nan 0.000 0.485 102 V N 2.011 122.054 119.914 0.215 0.000 2.638 102 V HA 0.563 4.684 4.120 0.002 0.000 0.306 102 V C -0.017 176.163 176.094 0.143 0.000 1.052 102 V CA -1.109 61.333 62.300 0.238 0.000 0.885 102 V CB 1.838 33.842 31.823 0.302 0.000 0.999 102 V HN 1.022 nan 8.190 nan 0.000 0.424 103 R N 2.739 123.325 120.500 0.144 0.000 2.312 103 R HA 0.441 4.781 4.340 0.002 0.000 0.311 103 R C -0.500 175.856 176.300 0.093 0.000 1.004 103 R CA -0.580 55.573 56.100 0.087 0.000 0.902 103 R CB 0.907 31.255 30.300 0.080 0.000 1.073 103 R HN 0.919 nan 8.270 nan 0.000 0.457 104 D N 2.794 123.200 120.400 0.010 0.000 2.414 104 D HA -0.023 4.618 4.640 0.002 0.000 0.242 104 D C 0.495 176.831 176.300 0.059 0.000 1.129 104 D CA -0.440 53.573 54.000 0.020 0.000 0.885 104 D CB 0.990 41.759 40.800 -0.052 0.000 1.198 104 D HN 0.440 nan 8.370 nan 0.000 0.437 105 c N 1.270 119.962 118.600 0.155 0.000 2.432 105 c HA -0.089 4.482 4.570 0.002 0.000 0.280 105 c C 1.983 176.212 174.090 0.231 0.000 1.353 105 c CA 0.218 56.723 56.329 0.294 0.000 1.766 105 c CB -1.230 41.393 42.510 0.188 0.000 1.924 105 c HN 0.662 nan 8.230 nan 0.000 0.509 106 N N 1.442 120.194 118.700 0.085 0.000 2.520 106 N HA -0.082 4.659 4.740 0.002 0.000 0.185 106 N C 1.724 177.237 175.510 0.006 0.000 1.068 106 N CA 1.404 54.484 53.050 0.051 0.000 0.911 106 N CB -0.341 38.158 38.487 0.021 0.000 0.961 106 N HN 0.704 nan 8.380 nan 0.000 0.446 107 S N -0.861 114.765 115.700 -0.123 0.000 2.593 107 S HA 0.134 4.605 4.470 0.002 0.000 0.217 107 S C 0.144 174.511 174.600 -0.389 0.000 0.966 107 S CA -0.359 57.691 58.200 -0.250 0.000 0.914 107 S CB -0.433 62.584 63.200 -0.306 0.000 0.776 107 S HN 0.007 nan 8.310 nan 0.000 0.523 108 F N 3.919 123.886 119.950 0.027 0.000 2.385 108 F HA 0.488 5.016 4.527 0.002 0.000 0.360 108 F C -2.123 173.684 175.800 0.011 0.000 1.122 108 F CA -2.779 55.229 58.000 0.014 0.000 1.090 108 F CB 0.634 39.637 39.000 0.006 0.000 1.150 108 F HN 0.010 nan 8.300 nan 0.000 0.472 109 P HA 0.205 nan 4.420 nan 0.000 0.268 109 P C 0.719 178.069 177.300 0.083 0.000 1.204 109 P CA 0.425 63.575 63.100 0.084 0.000 0.768 109 P CB 1.207 32.941 31.700 0.056 0.000 0.842 110 G N 1.143 109.978 108.800 0.060 0.000 2.194 110 G HA2 0.083 4.044 3.960 0.002 0.000 0.236 110 G HA3 0.083 4.044 3.960 0.002 0.000 0.236 110 G C 0.397 175.324 174.900 0.046 0.000 0.987 110 G CA 0.272 45.399 45.100 0.045 0.000 0.635 110 G HN 1.185 nan 8.290 nan 0.000 0.520 111 G N -1.137 107.703 108.800 0.066 0.000 3.055 111 G HA2 0.522 4.483 3.960 0.002 0.000 0.686 111 G HA3 0.522 4.483 3.960 0.002 0.000 0.686 111 G C -0.175 174.760 174.900 0.058 0.000 1.087 111 G CA 0.853 45.990 45.100 0.062 0.000 0.779 111 G HN 2.191 nan 8.290 nan 0.000 0.599 112 A N 2.093 124.952 122.820 0.066 0.000 2.978 112 A HA 0.771 5.092 4.320 0.002 0.000 0.341 112 A C 1.396 178.979 177.584 -0.001 0.000 1.105 112 A CA 0.855 52.896 52.037 0.007 0.000 0.819 112 A CB 0.157 19.144 19.000 -0.022 0.000 1.080 112 A HN 2.309 nan 8.150 nan 0.000 0.476 113 S N 0.372 116.069 115.700 -0.005 0.000 2.442 113 S HA -0.145 4.326 4.470 0.002 0.000 0.236 113 S C 1.577 176.171 174.600 -0.010 0.000 1.007 113 S CA 1.634 59.834 58.200 0.000 0.000 0.965 113 S CB -0.332 62.868 63.200 -0.000 0.000 0.773 113 S HN 1.292 nan 8.310 nan 0.000 0.504 114 S N -0.561 115.120 115.700 -0.031 0.000 2.540 114 S HA 0.240 4.711 4.470 0.002 0.000 0.218 114 S C 0.686 175.257 174.600 -0.048 0.000 0.977 114 S CA -0.187 57.990 58.200 -0.038 0.000 0.918 114 S CB -0.992 62.179 63.200 -0.048 0.000 0.806 114 S HN 0.598 nan 8.310 nan 0.000 0.496 115 c N 3.428 121.999 118.600 -0.050 0.000 2.657 115 c HA 0.471 5.042 4.570 0.002 0.000 0.420 115 c C 0.205 174.296 174.090 0.000 0.000 1.323 115 c CA -0.155 56.144 56.329 -0.049 0.000 1.894 115 c CB -0.394 42.101 42.510 -0.025 0.000 2.681 115 c HN 0.460 nan 8.230 nan 0.000 0.613 116 K N 3.671 124.074 120.400 0.005 0.000 2.350 116 K HA 0.382 4.703 4.320 0.002 0.000 0.241 116 K C -0.150 176.493 176.600 0.071 0.000 0.994 116 K CA -0.474 55.833 56.287 0.034 0.000 0.839 116 K CB 1.474 33.987 32.500 0.022 0.000 1.244 116 K HN 0.695 nan 8.250 nan 0.000 0.443 117 E N 0.522 120.775 120.200 0.088 0.000 2.693 117 E HA 0.070 4.421 4.350 0.002 0.000 0.214 117 E C -0.481 176.210 176.600 0.152 0.000 0.990 117 E CA -0.082 56.396 56.400 0.130 0.000 1.047 117 E CB 1.169 30.939 29.700 0.117 0.000 1.039 117 E HN 0.660 nan 8.360 nan 0.000 0.475 118 T N -1.531 113.096 114.554 0.121 0.000 2.916 118 T HA 0.719 5.070 4.350 0.002 0.000 0.292 118 T C -0.465 174.338 174.700 0.172 0.000 1.064 118 T CA -0.922 61.230 62.100 0.087 0.000 1.011 118 T CB 1.418 70.287 68.868 0.001 0.000 1.152 118 T HN 0.105 nan 8.240 nan 0.000 0.510 119 F N -1.146 118.793 119.950 -0.018 0.000 2.664 119 F HA 0.776 5.304 4.527 0.002 0.000 0.317 119 F C -1.176 174.634 175.800 0.017 0.000 1.108 119 F CA -1.337 56.661 58.000 -0.003 0.000 0.957 119 F CB 1.253 40.274 39.000 0.036 0.000 1.365 119 F HN 0.450 nan 8.300 nan 0.000 0.475 120 N N 1.381 120.193 118.700 0.186 0.000 2.361 120 N HA 0.527 5.268 4.740 0.002 0.000 0.302 120 N C -1.847 173.783 175.510 0.201 0.000 1.074 120 N CA -0.499 52.602 53.050 0.084 0.000 0.850 120 N CB 2.494 41.099 38.487 0.197 0.000 1.228 120 N HN 0.766 nan 8.380 nan 0.000 0.491 121 L N 2.496 123.743 121.223 0.039 0.000 2.296 121 L HA 0.518 4.859 4.340 0.002 0.000 0.286 121 L C -1.522 175.345 176.870 -0.005 0.000 1.023 121 L CA -0.296 54.556 54.840 0.020 0.000 0.812 121 L CB 0.353 42.395 42.059 -0.029 0.000 1.223 121 L HN 0.408 nan 8.230 nan 0.000 0.421 122 Y N 4.224 124.521 120.300 -0.006 0.000 2.633 122 Y HA 0.693 5.244 4.550 0.002 0.000 0.339 122 Y C -0.731 175.385 175.900 0.360 0.000 1.045 122 Y CA -0.411 57.827 58.100 0.229 0.000 1.098 122 Y CB 1.955 40.646 38.460 0.385 0.000 1.296 122 Y HN 0.625 nan 8.280 nan 0.000 0.494 123 Y N -1.032 119.527 120.300 0.431 0.000 2.670 123 Y HA 0.942 5.493 4.550 0.002 0.000 0.334 123 Y C -1.805 174.129 175.900 0.057 0.000 1.185 123 Y CA -1.711 56.570 58.100 0.302 0.000 1.053 123 Y CB 1.322 39.813 38.460 0.053 0.000 1.298 123 Y HN 0.715 nan 8.280 nan 0.000 0.459 124 A N 1.389 124.003 122.820 -0.343 0.000 2.517 124 A HA 0.581 4.902 4.320 0.002 0.000 0.297 124 A C -1.610 175.914 177.584 -0.099 0.000 1.050 124 A CA -0.931 50.710 52.037 -0.660 0.000 0.694 124 A CB 1.596 19.774 19.000 -1.369 0.000 1.277 124 A HN 0.767 nan 8.150 nan 0.000 0.400 125 E N 0.559 120.718 120.200 -0.068 0.000 2.283 125 E HA 0.634 4.985 4.350 0.002 0.000 0.271 125 E C -0.555 176.132 176.600 0.144 0.000 1.031 125 E CA -0.520 55.940 56.400 0.100 0.000 0.868 125 E CB 1.803 31.553 29.700 0.084 0.000 1.094 125 E HN 0.504 nan 8.360 nan 0.000 0.401 126 S N 0.716 116.551 115.700 0.225 0.000 2.535 126 S HA 0.112 4.583 4.470 0.002 0.000 0.272 126 S C -0.752 174.084 174.600 0.393 0.000 1.149 126 S CA -0.703 57.692 58.200 0.325 0.000 0.888 126 S CB 1.192 64.734 63.200 0.570 0.000 1.110 126 S HN 0.437 nan 8.310 nan 0.000 0.463 127 D N 1.820 122.364 120.400 0.240 0.000 2.349 127 D HA 0.204 4.845 4.640 0.002 0.000 0.224 127 D C 0.335 176.733 176.300 0.165 0.000 1.029 127 D CA 0.813 54.959 54.000 0.245 0.000 0.879 127 D CB -0.155 40.708 40.800 0.105 0.000 0.906 127 D HN 0.509 nan 8.370 nan 0.000 0.528 128 L N -2.818 118.406 121.223 0.002 0.000 2.424 128 L HA 0.502 4.843 4.340 0.002 0.000 0.258 128 L C -0.508 176.003 176.870 -0.598 0.000 0.995 128 L CA -1.133 53.477 54.840 -0.384 0.000 0.821 128 L CB 1.662 43.560 42.059 -0.268 0.000 1.383 128 L HN -0.423 nan 8.230 nan 0.000 0.410 129 D N 0.477 120.389 120.400 -0.814 0.000 2.358 129 D HA 0.090 4.731 4.640 0.002 0.000 0.258 129 D C 0.192 176.425 176.300 -0.112 0.000 1.223 129 D CA 0.372 54.058 54.000 -0.523 0.000 0.886 129 D CB 0.678 41.125 40.800 -0.589 0.000 1.120 129 D HN 0.666 nan 8.370 nan 0.000 0.482 130 Y N 2.975 123.330 120.300 0.093 0.000 2.616 130 Y HA -0.012 4.539 4.550 0.001 0.000 0.296 130 Y C 2.066 177.962 175.900 -0.006 0.000 1.154 130 Y CA 0.872 58.981 58.100 0.014 0.000 1.325 130 Y CB -0.030 38.392 38.460 -0.063 0.000 1.007 130 Y HN 0.746 nan 8.280 nan 0.000 0.542 131 G N 0.339 109.242 108.800 0.172 0.000 2.596 131 G HA2 -0.456 3.504 3.960 0.002 0.000 0.295 131 G HA3 -0.456 3.504 3.960 0.002 0.000 0.295 131 G C 1.082 176.046 174.900 0.107 0.000 1.240 131 G CA 0.977 46.142 45.100 0.109 0.000 0.985 131 G HN 0.428 nan 8.290 nan 0.000 0.555 132 T N -0.641 113.949 114.554 0.061 0.000 3.148 132 T HA 0.179 4.530 4.350 0.002 0.000 0.253 132 T C 0.845 175.555 174.700 0.018 0.000 1.134 132 T CA 0.817 62.937 62.100 0.033 0.000 1.051 132 T CB -0.255 68.620 68.868 0.013 0.000 0.959 132 T HN 0.546 nan 8.240 nan 0.000 0.525 133 N N 1.990 120.718 118.700 0.047 0.000 2.483 133 N HA 0.370 5.111 4.740 0.002 0.000 0.264 133 N C -1.203 174.298 175.510 -0.015 0.000 1.197 133 N CA 0.089 53.160 53.050 0.036 0.000 0.927 133 N CB 0.613 39.176 38.487 0.127 0.000 1.065 133 N HN 0.460 nan 8.380 nan 0.000 0.461 134 F N 0.985 120.773 119.950 -0.270 0.000 2.615 134 F HA 0.277 4.805 4.527 0.002 0.000 0.312 134 F C -1.476 174.103 175.800 -0.370 0.000 1.119 134 F CA -0.637 57.139 58.000 -0.373 0.000 0.979 134 F CB 1.520 40.289 39.000 -0.385 0.000 1.266 134 F HN 0.304 nan 8.300 nan 0.000 0.444 135 Q N 5.686 124.720 119.800 -1.276 0.000 2.263 135 Q HA 0.227 4.568 4.340 0.002 0.000 0.266 135 Q C 0.176 175.318 176.000 -1.431 0.000 1.002 135 Q CA -0.861 54.297 55.803 -1.076 0.000 0.790 135 Q CB 2.509 30.932 28.738 -0.526 0.000 1.272 135 Q HN 0.838 nan 8.270 nan 0.000 0.435 136 K N 2.651 122.129 120.400 -1.538 0.000 2.152 136 K HA -0.225 4.096 4.320 0.002 0.000 0.206 136 K C 1.456 177.636 176.600 -0.700 0.000 1.048 136 K CA 1.780 57.177 56.287 -1.483 0.000 0.933 136 K CB -0.017 31.529 32.500 -1.590 0.000 0.721 136 K HN 0.525 nan 8.250 nan 0.000 0.447 137 R N 1.175 121.404 120.500 -0.452 0.000 2.285 137 R HA -0.010 4.331 4.340 0.002 0.000 0.213 137 R C 1.614 177.816 176.300 -0.164 0.000 1.068 137 R CA 0.920 56.889 56.100 -0.219 0.000 1.004 137 R CB -0.430 29.772 30.300 -0.164 0.000 0.873 137 R HN 0.261 nan 8.270 nan 0.000 0.467 138 L N 0.140 121.229 121.223 -0.222 0.000 2.591 138 L HA 0.281 4.622 4.340 0.002 0.000 0.228 138 L C 0.089 176.804 176.870 -0.258 0.000 1.133 138 L CA -0.096 54.615 54.840 -0.216 0.000 0.880 138 L CB -0.015 41.874 42.059 -0.282 0.000 1.033 138 L HN 0.030 nan 8.230 nan 0.000 0.450 139 F N -0.587 119.207 119.950 -0.260 0.000 2.432 139 F HA 0.332 4.860 4.527 0.002 0.000 0.329 139 F C 0.656 176.503 175.800 0.080 0.000 1.076 139 F CA -0.492 57.446 58.000 -0.103 0.000 1.018 139 F CB 1.781 40.761 39.000 -0.034 0.000 1.201 139 F HN -0.328 nan 8.300 nan 0.000 0.489 140 T N 2.232 116.853 114.554 0.111 0.000 2.797 140 T HA 0.220 4.571 4.350 0.002 0.000 0.279 140 T C -0.534 174.171 174.700 0.008 0.000 0.991 140 T CA -0.897 61.213 62.100 0.017 0.000 0.979 140 T CB 1.348 70.047 68.868 -0.281 0.000 0.943 140 T HN 0.405 nan 8.240 nan 0.000 0.444 141 K N 2.942 123.162 120.400 -0.300 0.000 2.401 141 K HA 0.288 4.609 4.320 0.002 0.000 0.278 141 K C 0.501 176.942 176.600 -0.265 0.000 1.018 141 K CA -0.129 55.678 56.287 -0.800 0.000 0.981 141 K CB 0.363 32.417 32.500 -0.743 0.000 0.933 141 K HN 0.534 nan 8.250 nan 0.000 0.477 142 I N 1.332 121.765 120.570 -0.229 0.000 2.685 142 I HA 0.072 4.242 4.170 0.002 0.000 0.251 142 I C 0.210 176.235 176.117 -0.154 0.000 1.102 142 I CA 0.305 61.529 61.300 -0.127 0.000 1.442 142 I CB 0.267 38.195 38.000 -0.120 0.000 1.194 142 I HN 0.676 nan 8.210 nan 0.000 0.448 143 D N -1.285 119.008 120.400 -0.178 0.000 2.683 143 D HA 0.170 4.811 4.640 0.002 0.000 0.246 143 D C -1.044 175.156 176.300 -0.166 0.000 1.238 143 D CA -0.318 53.592 54.000 -0.150 0.000 0.759 143 D CB 1.541 42.271 40.800 -0.116 0.000 1.349 143 D HN -0.204 nan 8.370 nan 0.000 0.426 144 T N 2.060 116.531 114.554 -0.139 0.000 2.870 144 T HA 0.307 4.658 4.350 0.002 0.000 0.300 144 T C 0.278 174.846 174.700 -0.222 0.000 0.989 144 T CA -0.256 61.750 62.100 -0.157 0.000 1.139 144 T CB 0.159 68.970 68.868 -0.095 0.000 0.920 144 T HN 0.159 nan 8.240 nan 0.000 0.537 145 I N 3.256 123.573 120.570 -0.421 0.000 2.304 145 I HA 0.471 4.641 4.170 0.002 0.000 0.291 145 I C 0.633 176.554 176.117 -0.327 0.000 1.018 145 I CA -0.925 60.078 61.300 -0.495 0.000 1.260 145 I CB 0.090 37.433 38.000 -1.094 0.000 1.390 145 I HN 0.651 nan 8.210 nan 0.000 0.475 146 A N 8.857 131.630 122.820 -0.077 0.000 2.294 146 A HA 0.795 5.116 4.320 0.002 0.000 0.330 146 A C -1.759 175.937 177.584 0.186 0.000 1.133 146 A CA -1.241 50.821 52.037 0.042 0.000 0.836 146 A CB 0.695 19.712 19.000 0.028 0.000 1.190 146 A HN 0.527 nan 8.150 nan 0.000 0.492 147 P HA 0.204 nan 4.420 nan 0.000 0.225 147 P C 0.401 177.760 177.300 0.098 0.000 1.156 147 P CA 1.815 65.032 63.100 0.196 0.000 0.787 147 P CB 0.026 31.822 31.700 0.160 0.000 0.802 161 V N 2.073 122.041 119.914 0.090 0.000 2.347 161 V HA 0.660 4.781 4.120 0.002 0.000 0.280 161 V C 0.121 176.237 176.094 0.036 0.000 1.021 161 V CA -0.262 62.067 62.300 0.048 0.000 0.847 161 V CB 0.748 32.592 31.823 0.035 0.000 0.990 161 V HN 0.437 nan 8.190 nan 0.000 0.444 162 K N 4.980 125.396 120.400 0.027 0.000 2.185 162 K HA 0.762 5.083 4.320 0.002 0.000 0.269 162 K C -0.957 175.621 176.600 -0.037 0.000 0.987 162 K CA -0.600 55.685 56.287 -0.002 0.000 0.865 162 K CB 1.173 33.672 32.500 -0.001 0.000 1.090 162 K HN 0.467 nan 8.250 nan 0.000 0.450 163 L N 2.776 123.961 121.223 -0.064 0.000 2.326 163 L HA 0.456 4.797 4.340 0.002 0.000 0.278 163 L C 0.151 176.892 176.870 -0.215 0.000 1.092 163 L CA -0.504 54.266 54.840 -0.118 0.000 0.810 163 L CB 1.238 43.257 42.059 -0.066 0.000 1.153 163 L HN 0.833 nan 8.230 nan 0.000 0.439 164 N N 1.994 120.446 118.700 -0.415 0.000 2.235 164 N HA 0.600 5.341 4.740 0.002 0.000 0.293 164 N C -1.595 173.652 175.510 -0.437 0.000 1.083 164 N CA -0.410 52.296 53.050 -0.573 0.000 0.801 164 N CB 2.892 40.637 38.487 -1.236 0.000 1.559 164 N HN 0.149 nan 8.380 nan 0.000 0.472 165 V N 1.403 121.214 119.914 -0.171 0.000 2.483 165 V HA 0.419 4.540 4.120 0.002 0.000 0.297 165 V C -0.519 175.649 176.094 0.122 0.000 1.027 165 V CA -0.627 61.686 62.300 0.022 0.000 0.855 165 V CB 2.007 33.857 31.823 0.045 0.000 0.995 165 V HN 0.535 nan 8.190 nan 0.000 0.424 166 E N 3.000 123.365 120.200 0.277 0.000 2.293 166 E HA 0.557 4.908 4.350 0.002 0.000 0.270 166 E C -1.010 175.736 176.600 0.244 0.000 0.879 166 E CA -0.594 55.965 56.400 0.265 0.000 0.756 166 E CB 3.416 33.324 29.700 0.348 0.000 1.208 166 E HN 0.801 nan 8.360 nan 0.000 0.428 167 E N 2.087 122.400 120.200 0.188 0.000 2.248 167 E HA 0.449 4.800 4.350 0.002 0.000 0.267 167 E C -0.794 175.884 176.600 0.130 0.000 0.877 167 E CA -0.703 55.812 56.400 0.192 0.000 0.759 167 E CB 1.214 31.051 29.700 0.228 0.000 1.182 167 E HN 0.176 nan 8.360 nan 0.000 0.418 168 R N 0.990 121.541 120.500 0.085 0.000 2.888 168 R HA 0.563 4.904 4.340 0.002 0.000 0.264 168 R C -0.931 175.296 176.300 -0.123 0.000 1.045 168 R CA -0.792 55.298 56.100 -0.017 0.000 0.962 168 R CB 1.695 31.962 30.300 -0.055 0.000 1.210 168 R HN 0.750 nan 8.270 nan 0.000 0.479 169 S N -1.282 114.255 115.700 -0.272 0.000 2.661 169 S HA 0.780 5.251 4.470 0.002 0.000 0.285 169 S C -1.032 173.276 174.600 -0.486 0.000 1.138 169 S CA -0.783 57.086 58.200 -0.552 0.000 0.855 169 S CB 2.117 64.709 63.200 -1.014 0.000 1.136 169 S HN 0.352 nan 8.310 nan 0.000 0.484 170 V N -0.142 119.424 119.914 -0.581 0.000 3.000 170 V HA 0.851 4.972 4.120 0.002 0.000 0.300 170 V C -0.235 175.547 176.094 -0.519 0.000 1.251 170 V CA 0.798 62.772 62.300 -0.543 0.000 0.972 170 V CB 1.521 32.897 31.823 -0.744 0.000 1.065 170 V HN 1.893 nan 8.190 nan 0.000 0.431 171 G N 5.053 113.625 108.800 -0.380 0.000 2.349 171 G HA2 0.571 4.532 3.960 0.002 0.000 0.294 171 G HA3 0.571 4.532 3.960 0.002 0.000 0.294 171 G C -3.333 171.461 174.900 -0.177 0.000 1.380 171 G CA -0.278 44.652 45.100 -0.284 0.000 0.811 171 G HN 0.768 nan 8.290 nan 0.000 0.519 172 P HA 0.467 nan 4.420 nan 0.000 0.276 172 P C -0.381 176.846 177.300 -0.121 0.000 1.230 172 P CA -0.221 62.806 63.100 -0.122 0.000 0.776 172 P CB 1.101 32.754 31.700 -0.078 0.000 0.888 173 L N 2.448 123.576 121.223 -0.157 0.000 2.334 173 L HA 0.376 4.717 4.340 0.002 0.000 0.277 173 L C 1.455 178.279 176.870 -0.075 0.000 1.075 173 L CA -0.171 54.594 54.840 -0.126 0.000 0.804 173 L CB 1.408 43.340 42.059 -0.213 0.000 1.174 173 L HN 0.565 nan 8.230 nan 0.000 0.438 174 T N -2.784 111.751 114.554 -0.031 0.000 3.080 174 T HA 0.254 4.605 4.350 0.002 0.000 0.280 174 T C 0.751 175.456 174.700 0.009 0.000 0.926 174 T CA -0.507 61.584 62.100 -0.015 0.000 0.883 174 T CB 0.383 69.246 68.868 -0.010 0.000 1.194 174 T HN 0.280 nan 8.240 nan 0.000 0.541 175 R N 1.278 121.792 120.500 0.024 0.000 2.606 175 R HA 0.540 4.881 4.340 0.002 0.000 0.249 175 R C 1.275 177.606 176.300 0.053 0.000 1.127 175 R CA -0.821 55.309 56.100 0.050 0.000 1.133 175 R CB 0.554 30.893 30.300 0.066 0.000 1.243 175 R HN 0.020 nan 8.270 nan 0.000 0.558 176 K N 0.065 120.532 120.400 0.111 0.000 2.057 176 K HA -0.037 4.283 4.320 0.002 0.000 0.207 176 K C 1.002 177.538 176.600 -0.107 0.000 1.049 176 K CA 1.557 57.942 56.287 0.163 0.000 0.931 176 K CB 0.080 32.817 32.500 0.394 0.000 0.714 176 K HN 0.674 nan 8.250 nan 0.000 0.440 177 G N -0.566 107.935 108.800 -0.497 0.000 2.749 177 G HA2 0.533 4.494 3.960 0.002 0.000 0.300 177 G HA3 0.533 4.494 3.960 0.002 0.000 0.300 177 G C -1.463 172.994 174.900 -0.738 0.000 1.352 177 G CA -0.768 43.523 45.100 -1.348 0.000 0.789 177 G HN 0.151 nan 8.290 nan 0.000 0.509 178 F N -2.442 116.959 119.950 -0.914 0.000 2.713 178 F HA 0.797 5.325 4.527 0.002 0.000 0.311 178 F C -2.165 173.350 175.800 -0.475 0.000 1.141 178 F CA -1.987 55.770 58.000 -0.406 0.000 0.939 178 F CB 1.180 40.078 39.000 -0.170 0.000 1.325 178 F HN 0.486 nan 8.300 nan 0.000 0.453 179 Y N 1.705 122.086 120.300 0.136 0.000 2.468 179 Y HA 0.751 5.302 4.550 0.001 0.000 0.342 179 Y C -0.346 175.761 175.900 0.345 0.000 1.021 179 Y CA -1.044 57.151 58.100 0.157 0.000 1.079 179 Y CB 2.015 40.635 38.460 0.266 0.000 1.226 179 Y HN 0.536 nan 8.280 nan 0.000 0.460 180 L N 2.247 123.662 121.223 0.320 0.000 2.352 180 L HA 0.954 5.295 4.340 0.002 0.000 0.269 180 L C -0.319 176.520 176.870 -0.052 0.000 1.034 180 L CA -1.048 53.879 54.840 0.146 0.000 0.806 180 L CB 1.590 43.595 42.059 -0.091 0.000 1.244 180 L HN 0.739 nan 8.230 nan 0.000 0.447 181 A N 1.189 123.873 122.820 -0.226 0.000 2.572 181 A HA 0.837 5.158 4.320 0.002 0.000 0.295 181 A C -1.637 175.575 177.584 -0.621 0.000 1.072 181 A CA -0.398 51.417 52.037 -0.371 0.000 0.691 181 A CB 1.322 20.184 19.000 -0.231 0.000 1.291 181 A HN 0.454 nan 8.150 nan 0.000 0.404 182 F N 0.796 120.625 119.950 -0.202 0.000 2.477 182 F HA 0.548 5.075 4.527 0.001 0.000 0.335 182 F C 0.339 175.930 175.800 -0.349 0.000 1.130 182 F CA -0.250 57.632 58.000 -0.196 0.000 0.948 182 F CB 2.281 41.023 39.000 -0.431 0.000 1.154 182 F HN 0.645 nan 8.300 nan 0.000 0.439 183 Q N 3.199 122.832 119.800 -0.279 0.000 2.325 183 Q HA 0.268 4.609 4.340 0.002 0.000 0.262 183 Q C -1.541 174.408 176.000 -0.086 0.000 0.968 183 Q CA -0.724 54.633 55.803 -0.743 0.000 0.877 183 Q CB 1.646 29.548 28.738 -1.392 0.000 1.253 183 Q HN 0.771 nan 8.270 nan 0.000 0.448 184 D N 3.673 124.056 120.400 -0.030 0.000 2.198 184 D HA 0.219 4.860 4.640 0.002 0.000 0.245 184 D C 0.490 176.699 176.300 -0.152 0.000 1.079 184 D CA -0.505 53.429 54.000 -0.110 0.000 0.854 184 D CB 0.800 41.296 40.800 -0.507 0.000 1.148 184 D HN 0.666 nan 8.370 nan 0.000 0.456 185 I N 0.670 121.188 120.570 -0.087 0.000 4.009 185 I HA 0.576 4.747 4.170 0.002 0.000 0.331 185 I C 0.793 176.867 176.117 -0.072 0.000 1.462 185 I CA -0.532 60.732 61.300 -0.060 0.000 1.117 185 I CB 0.422 38.416 38.000 -0.009 0.000 1.091 185 I HN 0.560 nan 8.210 nan 0.000 0.410 186 G N 1.286 110.013 108.800 -0.121 0.000 2.189 186 G HA2 0.137 4.098 3.960 0.002 0.000 0.113 186 G HA3 0.137 4.098 3.960 0.002 0.000 0.113 186 G C -0.032 174.795 174.900 -0.123 0.000 1.038 186 G CA -0.243 44.778 45.100 -0.132 0.000 0.704 186 G HN 0.771 nan 8.290 nan 0.000 0.490 187 A N -1.020 121.722 122.820 -0.130 0.000 2.263 187 A HA 0.835 5.156 4.320 0.002 0.000 0.318 187 A C 0.438 177.955 177.584 -0.111 0.000 1.111 187 A CA -0.090 51.908 52.037 -0.065 0.000 0.901 187 A CB 1.586 20.595 19.000 0.015 0.000 1.280 187 A HN 1.559 nan 8.150 nan 0.000 0.503 188 c N 1.260 119.862 118.600 0.002 0.000 2.362 188 c HA 0.687 5.258 4.570 0.002 0.000 0.309 188 c C -0.952 173.166 174.090 0.048 0.000 1.110 188 c CA -0.190 56.152 56.329 0.022 0.000 1.485 188 c CB -1.491 41.152 42.510 0.222 0.000 1.949 188 c HN 0.584 nan 8.230 nan 0.000 0.419 189 V N 4.944 124.827 119.914 -0.052 0.000 2.760 189 V HA 0.828 4.949 4.120 0.002 0.000 0.309 189 V C 0.039 176.146 176.094 0.021 0.000 1.077 189 V CA -0.365 61.937 62.300 0.003 0.000 0.910 189 V CB 1.897 33.640 31.823 -0.132 0.000 1.008 189 V HN 0.963 nan 8.190 nan 0.000 0.424 190 A N 4.922 127.813 122.820 0.119 0.000 2.318 190 A HA 0.837 5.158 4.320 0.002 0.000 0.317 190 A C -0.894 176.791 177.584 0.169 0.000 1.159 190 A CA -0.510 51.613 52.037 0.142 0.000 0.799 190 A CB 0.870 19.940 19.000 0.117 0.000 1.194 190 A HN 0.822 nan 8.150 nan 0.000 0.479 191 L N 3.862 125.162 121.223 0.129 0.000 2.278 191 L HA 0.235 4.576 4.340 0.002 0.000 0.287 191 L C 0.648 177.590 176.870 0.121 0.000 1.072 191 L CA -0.207 54.655 54.840 0.036 0.000 0.819 191 L CB 0.944 42.838 42.059 -0.275 0.000 1.176 191 L HN 0.835 nan 8.230 nan 0.000 0.435 192 L N 1.766 123.102 121.223 0.188 0.000 2.298 192 L HA 0.184 4.525 4.340 0.002 0.000 0.209 192 L C 0.807 177.849 176.870 0.286 0.000 1.084 192 L CA 0.447 55.415 54.840 0.213 0.000 0.816 192 L CB 0.180 42.335 42.059 0.160 0.000 0.967 192 L HN 0.548 nan 8.230 nan 0.000 0.460 193 S N -0.484 115.385 115.700 0.282 0.000 2.543 193 S HA 0.583 5.054 4.470 0.002 0.000 0.273 193 S C -1.279 173.512 174.600 0.317 0.000 1.152 193 S CA -0.488 57.911 58.200 0.332 0.000 0.910 193 S CB 1.902 65.248 63.200 0.243 0.000 1.105 193 S HN -0.175 nan 8.310 nan 0.000 0.465 194 V N 5.513 125.665 119.914 0.396 0.000 2.447 194 V HA 0.599 4.720 4.120 0.002 0.000 0.292 194 V C -0.344 176.010 176.094 0.434 0.000 1.021 194 V CA -0.594 61.951 62.300 0.408 0.000 0.850 194 V CB 1.584 33.691 31.823 0.473 0.000 1.005 194 V HN 0.834 nan 8.190 nan 0.000 0.426 195 R N 3.128 123.858 120.500 0.384 0.000 2.534 195 R HA 0.812 5.153 4.340 0.002 0.000 0.301 195 R C -1.473 175.071 176.300 0.405 0.000 0.961 195 R CA -0.628 55.697 56.100 0.375 0.000 0.871 195 R CB 2.571 33.069 30.300 0.331 0.000 1.170 195 R HN 0.510 nan 8.270 nan 0.000 0.446 196 V N 4.709 124.859 119.914 0.393 0.000 2.487 196 V HA 0.489 4.610 4.120 0.002 0.000 0.298 196 V C -0.949 175.389 176.094 0.408 0.000 1.028 196 V CA -0.850 61.654 62.300 0.340 0.000 0.860 196 V CB 1.149 33.174 31.823 0.336 0.000 0.991 196 V HN 0.754 nan 8.190 nan 0.000 0.427 197 Y N 3.931 124.387 120.300 0.260 0.000 2.638 197 Y HA 0.889 5.440 4.550 0.002 0.000 0.339 197 Y C -1.012 175.099 175.900 0.352 0.000 1.084 197 Y CA -1.703 56.536 58.100 0.233 0.000 1.068 197 Y CB 1.644 40.168 38.460 0.107 0.000 1.294 197 Y HN 0.673 nan 8.280 nan 0.000 0.480 198 Y N -0.907 119.546 120.300 0.255 0.000 2.634 198 Y HA 0.776 5.326 4.550 0.002 0.000 0.340 198 Y C -1.547 174.510 175.900 0.262 0.000 1.058 198 Y CA -1.981 56.251 58.100 0.220 0.000 1.081 198 Y CB 1.806 40.345 38.460 0.131 0.000 1.295 198 Y HN 0.563 nan 8.280 nan 0.000 0.487 199 K N 2.553 123.091 120.400 0.230 0.000 2.213 199 K HA 0.366 4.687 4.320 0.002 0.000 0.270 199 K C -0.828 175.834 176.600 0.103 0.000 1.002 199 K CA -0.946 55.381 56.287 0.066 0.000 0.868 199 K CB 2.052 34.594 32.500 0.069 0.000 1.093 199 K HN 0.638 nan 8.250 nan 0.000 0.454 200 K N 0.000 120.382 120.400 -0.030 0.000 2.780 200 K HA 0.000 4.321 4.320 0.002 0.000 0.191 200 K CA 0.000 56.325 56.287 0.063 0.000 0.838 200 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543