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 1rya_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMFLRQEDFA TVVRSTPLVS LDFIVENSRG EFLLGKRTNR PAQGYWFVPG DATA SEQUENCE GRVQKDETLE AAFERLTMAE LGLRLPITAG QFYGVWQHFY DDNFSGTDFT DATA SEQUENCE THYVVLGFRF RVSEEELLLP DEQHDDYRWL TSDALLASDN VHANSRAYFL DATA SEQUENCE AEKRTGVPGL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 M N 6.073 125.692 119.600 0.032 0.000 2.488 2 M HA 0.303 4.783 4.480 0.000 0.000 0.174 2 M C -2.340 173.972 176.300 0.019 0.000 0.963 2 M CA -0.354 54.961 55.300 0.025 0.000 0.900 2 M CB 0.946 33.544 32.600 -0.003 0.000 2.927 2 M HN 0.751 nan 8.290 nan 0.000 0.394 3 F N 4.989 124.883 119.950 -0.094 0.000 2.445 3 F HA 0.543 5.070 4.527 0.000 0.000 0.359 3 F C -1.039 174.679 175.800 -0.137 0.000 1.101 3 F CA -0.125 57.786 58.000 -0.149 0.000 1.177 3 F CB 0.615 39.537 39.000 -0.131 0.000 1.110 3 F HN 0.450 nan 8.300 nan 0.000 0.522 4 L N 6.883 127.726 121.223 -0.633 0.000 2.350 4 L HA 0.414 4.754 4.340 0.000 0.000 0.275 4 L C 0.401 177.073 176.870 -0.330 0.000 1.099 4 L CA -0.997 53.625 54.840 -0.363 0.000 0.808 4 L CB 0.972 42.853 42.059 -0.297 0.000 1.149 4 L HN 0.634 nan 8.230 nan 0.000 0.442 5 R N 1.584 122.035 120.500 -0.082 0.000 2.784 5 R HA -0.031 4.309 4.340 0.000 0.000 0.266 5 R C 0.809 177.124 176.300 0.025 0.000 1.044 5 R CA -0.233 55.870 56.100 0.005 0.000 1.151 5 R CB 0.335 30.662 30.300 0.046 0.000 1.037 5 R HN 0.715 nan 8.270 nan 0.000 0.478 6 Q N 1.248 121.111 119.800 0.105 0.000 2.135 6 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 6 Q C 1.084 177.234 176.000 0.250 0.000 0.981 6 Q CA 2.251 58.191 55.803 0.229 0.000 0.856 6 Q CB -0.196 28.715 28.738 0.288 0.000 0.902 6 Q HN 0.835 nan 8.270 nan 0.000 0.425 7 E N 1.037 121.329 120.200 0.153 0.000 2.051 7 E HA -0.171 4.179 4.350 0.000 0.000 0.192 7 E C 1.680 178.342 176.600 0.104 0.000 0.991 7 E CA 1.536 58.009 56.400 0.121 0.000 0.799 7 E CB -0.178 29.565 29.700 0.073 0.000 0.748 7 E HN 0.472 nan 8.360 nan 0.000 0.449 8 D N -0.508 119.941 120.400 0.082 0.000 2.183 8 D HA -0.100 4.540 4.640 0.000 0.000 0.203 8 D C 1.582 177.941 176.300 0.099 0.000 0.969 8 D CA 0.470 54.504 54.000 0.057 0.000 0.842 8 D CB -0.168 40.647 40.800 0.025 0.000 0.957 8 D HN 0.086 nan 8.370 nan 0.000 0.484 9 F N 2.100 121.995 119.950 -0.091 0.000 2.134 9 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 9 F C 2.196 178.027 175.800 0.052 0.000 1.097 9 F CA 0.926 58.822 58.000 -0.173 0.000 1.264 9 F CB -0.517 38.195 39.000 -0.480 0.000 1.001 9 F HN -0.085 nan 8.300 nan 0.000 0.479 10 A N -0.706 122.262 122.820 0.246 0.000 1.877 10 A HA -0.189 4.131 4.320 0.000 0.000 0.216 10 A C 2.258 179.778 177.584 -0.107 0.000 1.186 10 A CA 2.352 54.537 52.037 0.247 0.000 0.620 10 A CB -1.427 17.742 19.000 0.282 0.000 0.822 10 A HN 0.393 nan 8.150 nan 0.000 0.443 11 T N -0.407 114.099 114.554 -0.080 0.000 2.746 11 T HA -0.113 4.237 4.350 0.000 0.000 0.267 11 T C 1.884 176.497 174.700 -0.146 0.000 1.039 11 T CA 1.504 63.519 62.100 -0.142 0.000 1.142 11 T CB -0.406 68.420 68.868 -0.070 0.000 0.866 11 T HN 0.145 nan 8.240 nan 0.000 0.444 12 V N 1.152 121.013 119.914 -0.089 0.000 2.255 12 V HA -0.162 3.958 4.120 0.000 0.000 0.247 12 V C 2.650 178.663 176.094 -0.134 0.000 1.051 12 V CA 1.500 63.754 62.300 -0.075 0.000 1.018 12 V CB -0.644 31.184 31.823 0.009 0.000 0.641 12 V HN 0.312 nan 8.190 nan 0.000 0.445 13 V N -0.320 119.467 119.914 -0.211 0.000 2.407 13 V HA -0.254 3.866 4.120 0.000 0.000 0.248 13 V C 2.556 178.575 176.094 -0.125 0.000 1.055 13 V CA 1.967 64.168 62.300 -0.165 0.000 1.049 13 V CB -0.827 30.926 31.823 -0.116 0.000 0.662 13 V HN 0.462 nan 8.190 nan 0.000 0.455 14 R N -0.149 120.123 120.500 -0.380 0.000 2.127 14 R HA -0.113 4.227 4.340 0.000 0.000 0.238 14 R C 2.223 178.411 176.300 -0.186 0.000 1.134 14 R CA 1.750 57.568 56.100 -0.470 0.000 0.975 14 R CB -0.232 29.641 30.300 -0.711 0.000 0.865 14 R HN 0.474 nan 8.270 nan 0.000 0.447 15 S N -1.393 114.223 115.700 -0.140 0.000 2.505 15 S HA 0.078 4.548 4.470 0.000 0.000 0.216 15 S C 0.393 174.980 174.600 -0.023 0.000 1.018 15 S CA -0.042 58.114 58.200 -0.075 0.000 0.911 15 S CB 1.205 64.358 63.200 -0.079 0.000 0.818 15 S HN 0.189 nan 8.310 nan 0.000 0.497 16 T N 2.190 116.734 114.554 -0.017 0.000 2.830 16 T HA 0.388 4.738 4.350 0.000 0.000 0.322 16 T C -3.188 171.490 174.700 -0.036 0.000 1.501 16 T CA -1.506 60.593 62.100 -0.002 0.000 1.036 16 T CB 1.441 70.295 68.868 -0.022 0.000 1.379 16 T HN -0.233 nan 8.240 nan 0.000 0.493 17 P HA 0.338 nan 4.420 nan 0.000 0.271 17 P C -0.400 176.759 177.300 -0.235 0.000 1.216 17 P CA -0.303 62.578 63.100 -0.365 0.000 0.776 17 P CB 0.346 31.636 31.700 -0.684 0.000 0.881 18 L N 2.220 123.282 121.223 -0.268 0.000 2.453 18 L HA 0.352 4.692 4.340 0.000 0.000 0.261 18 L C 0.755 177.583 176.870 -0.070 0.000 1.179 18 L CA -0.813 53.928 54.840 -0.166 0.000 0.813 18 L CB 0.623 42.497 42.059 -0.309 0.000 1.110 18 L HN 0.222 nan 8.230 nan 0.000 0.466 19 V N -0.550 119.380 119.914 0.028 0.000 2.448 19 V HA 0.816 4.936 4.120 0.000 0.000 0.295 19 V C -0.178 176.008 176.094 0.152 0.000 1.025 19 V CA -0.296 62.053 62.300 0.082 0.000 0.859 19 V CB 1.346 33.206 31.823 0.061 0.000 0.988 19 V HN 0.861 nan 8.190 nan 0.000 0.431 20 S N 5.163 120.977 115.700 0.190 0.000 2.661 20 S HA 0.855 5.325 4.470 0.000 0.000 0.285 20 S C -0.953 173.738 174.600 0.151 0.000 1.138 20 S CA -1.082 57.222 58.200 0.174 0.000 0.855 20 S CB 1.888 65.216 63.200 0.213 0.000 1.136 20 S HN 0.892 nan 8.310 nan 0.000 0.484 21 L N 1.352 122.616 121.223 0.069 0.000 2.322 21 L HA 0.633 4.973 4.340 0.000 0.000 0.281 21 L C -1.127 175.575 176.870 -0.279 0.000 1.014 21 L CA -0.785 54.085 54.840 0.051 0.000 0.815 21 L CB 1.510 43.613 42.059 0.074 0.000 1.247 21 L HN 0.593 nan 8.230 nan 0.000 0.421 22 D N 2.224 122.534 120.400 -0.149 0.000 2.256 22 D HA 0.491 5.131 4.640 0.000 0.000 0.246 22 D C -0.968 175.212 176.300 -0.200 0.000 1.042 22 D CA 0.029 53.878 54.000 -0.251 0.000 0.841 22 D CB 1.782 42.578 40.800 -0.007 0.000 1.223 22 D HN 0.146 nan 8.370 nan 0.000 0.470 23 F N 1.784 121.773 119.950 0.066 0.000 2.388 23 F HA 0.445 4.972 4.527 0.000 0.000 0.358 23 F C 0.508 176.200 175.800 -0.180 0.000 1.122 23 F CA -0.975 57.025 58.000 -0.000 0.000 1.056 23 F CB 1.050 40.077 39.000 0.045 0.000 1.155 23 F HN 0.031 nan 8.300 nan 0.000 0.461 24 I N 5.034 125.533 120.570 -0.118 0.000 2.310 24 I HA 0.244 4.414 4.170 0.000 0.000 0.287 24 I C -0.763 175.249 176.117 -0.174 0.000 1.073 24 I CA -0.501 60.690 61.300 -0.182 0.000 1.216 24 I CB 0.681 38.424 38.000 -0.429 0.000 1.415 24 I HN 0.260 nan 8.210 nan 0.000 0.480 25 V N 5.850 125.717 119.914 -0.077 0.000 2.370 25 V HA 0.334 4.454 4.120 0.000 0.000 0.283 25 V C 0.106 176.349 176.094 0.249 0.000 1.023 25 V CA -0.641 61.572 62.300 -0.146 0.000 0.857 25 V CB 1.640 33.365 31.823 -0.163 0.000 0.985 25 V HN 0.655 nan 8.190 nan 0.000 0.443 26 E N 4.034 124.341 120.200 0.178 0.000 2.191 26 E HA 0.406 4.756 4.350 0.000 0.000 0.274 26 E C -0.398 176.202 176.600 0.000 0.000 0.948 26 E CA -0.680 55.734 56.400 0.024 0.000 0.802 26 E CB 1.436 31.091 29.700 -0.073 0.000 1.137 26 E HN 0.869 nan 8.360 nan 0.000 0.397 27 N N 1.146 119.707 118.700 -0.232 0.000 2.620 27 N HA 0.109 4.849 4.740 0.000 0.000 0.307 27 N C 0.189 175.503 175.510 -0.327 0.000 1.316 27 N CA -0.427 52.315 53.050 -0.513 0.000 0.931 27 N CB 0.071 37.868 38.487 -1.150 0.000 1.116 27 N HN 0.259 nan 8.380 nan 0.000 0.573 28 S N -1.335 114.167 115.700 -0.330 0.000 2.562 28 S HA 0.139 4.609 4.470 0.000 0.000 0.221 28 S C 0.970 175.458 174.600 -0.186 0.000 0.975 28 S CA 0.105 58.179 58.200 -0.211 0.000 0.918 28 S CB -0.211 62.879 63.200 -0.184 0.000 0.772 28 S HN 0.448 nan 8.310 nan 0.000 0.531 29 R N 0.514 120.878 120.500 -0.226 0.000 2.509 29 R HA 0.268 4.608 4.340 0.000 0.000 0.300 29 R C 1.093 177.289 176.300 -0.173 0.000 0.985 29 R CA 0.277 56.273 56.100 -0.174 0.000 1.092 29 R CB 0.383 30.581 30.300 -0.170 0.000 1.237 29 R HN 0.344 nan 8.270 nan 0.000 0.546 30 G N 1.637 110.303 108.800 -0.223 0.000 2.160 30 G HA2 -0.309 3.651 3.960 0.000 0.000 0.251 30 G HA3 -0.309 3.651 3.960 0.000 0.000 0.251 30 G C -0.202 174.420 174.900 -0.463 0.000 1.008 30 G CA 0.292 45.231 45.100 -0.269 0.000 0.724 30 G HN 0.405 nan 8.290 nan 0.000 0.514 31 E N -1.321 118.600 120.200 -0.465 0.000 2.232 31 E HA 0.760 5.110 4.350 0.000 0.000 0.264 31 E C -0.554 175.754 176.600 -0.486 0.000 0.973 31 E CA -0.872 55.306 56.400 -0.370 0.000 0.849 31 E CB 1.055 30.733 29.700 -0.038 0.000 1.198 31 E HN 0.161 nan 8.360 nan 0.000 0.407 32 F N 0.851 120.924 119.950 0.206 0.000 2.532 32 F HA 0.315 4.842 4.527 0.000 0.000 0.321 32 F C -0.452 175.343 175.800 -0.008 0.000 1.089 32 F CA -1.184 56.920 58.000 0.172 0.000 0.926 32 F CB 1.023 40.075 39.000 0.086 0.000 1.168 32 F HN 0.217 nan 8.300 nan 0.000 0.459 33 L N 4.315 125.480 121.223 -0.096 0.000 2.360 33 L HA 0.508 4.848 4.340 0.000 0.000 0.276 33 L C -1.141 175.605 176.870 -0.206 0.000 1.121 33 L CA 0.118 54.581 54.840 -0.627 0.000 0.845 33 L CB 0.023 41.529 42.059 -0.922 0.000 1.143 33 L HN 0.497 nan 8.230 nan 0.000 0.452 34 L N 4.867 126.005 121.223 -0.142 0.000 2.381 34 L HA 0.776 5.116 4.340 0.000 0.000 0.268 34 L C 0.247 177.218 176.870 0.168 0.000 0.997 34 L CA -0.635 54.249 54.840 0.074 0.000 0.818 34 L CB 2.053 44.211 42.059 0.165 0.000 1.310 34 L HN 0.731 nan 8.230 nan 0.000 0.416 35 G N 0.771 109.555 108.800 -0.027 0.000 2.448 35 G HA2 0.483 4.443 3.960 0.000 0.000 0.324 35 G HA3 0.483 4.443 3.960 0.000 0.000 0.324 35 G C -1.380 173.368 174.900 -0.254 0.000 1.203 35 G CA -0.556 44.263 45.100 -0.468 0.000 0.954 35 G HN 0.502 nan 8.290 nan 0.000 0.480 36 K N 1.528 121.516 120.400 -0.686 0.000 2.263 36 K HA 0.264 4.584 4.320 0.000 0.000 0.282 36 K C 0.434 176.825 176.600 -0.348 0.000 1.089 36 K CA -0.428 55.325 56.287 -0.889 0.000 0.907 36 K CB 0.320 31.939 32.500 -1.467 0.000 1.148 36 K HN 0.406 nan 8.250 nan 0.000 0.470 37 R N 1.961 122.362 120.500 -0.165 0.000 2.537 37 R HA 0.001 4.342 4.340 0.000 0.000 0.280 37 R C 1.055 177.230 176.300 -0.209 0.000 1.058 37 R CA 0.352 56.349 56.100 -0.172 0.000 1.057 37 R CB 0.597 30.829 30.300 -0.114 0.000 0.973 37 R HN 0.770 nan 8.270 nan 0.000 0.438 38 T N -1.419 112.994 114.554 -0.235 0.000 3.057 38 T HA 0.048 4.398 4.350 0.000 0.000 0.254 38 T C 0.391 175.015 174.700 -0.127 0.000 1.094 38 T CA 0.071 62.071 62.100 -0.167 0.000 1.088 38 T CB 0.021 68.798 68.868 -0.151 0.000 0.934 38 T HN 0.507 nan 8.240 nan 0.000 0.497 39 N N 0.555 119.171 118.700 -0.140 0.000 2.384 39 N HA 0.523 5.263 4.740 0.000 0.000 0.301 39 N C -0.763 174.685 175.510 -0.104 0.000 1.133 39 N CA -1.068 51.928 53.050 -0.091 0.000 0.853 39 N CB 1.529 39.978 38.487 -0.062 0.000 1.241 39 N HN 0.073 nan 8.380 nan 0.000 0.502 40 R N 1.154 121.609 120.500 -0.074 0.000 2.582 40 R HA 0.294 4.634 4.340 0.000 0.000 0.271 40 R C -2.038 174.201 176.300 -0.102 0.000 1.078 40 R CA -1.183 54.855 56.100 -0.103 0.000 1.127 40 R CB 0.159 30.404 30.300 -0.092 0.000 1.038 40 R HN 0.416 nan 8.270 nan 0.000 0.500 41 P HA 0.058 nan 4.420 nan 0.000 0.279 41 P C -0.544 176.449 177.300 -0.511 0.000 1.282 41 P CA -0.148 62.720 63.100 -0.388 0.000 0.788 41 P CB 0.550 31.857 31.700 -0.654 0.000 1.139 42 A N -1.683 120.875 122.820 -0.436 0.000 2.832 42 A HA -0.250 4.070 4.320 0.000 0.000 0.280 42 A C 0.653 178.276 177.584 0.066 0.000 1.464 42 A CA 1.043 52.945 52.037 -0.226 0.000 0.804 42 A CB -2.721 15.930 19.000 -0.582 0.000 1.020 42 A HN 0.689 nan 8.150 nan 0.000 0.563 43 Q N -0.918 118.900 119.800 0.030 0.000 2.300 43 Q HA 0.367 4.707 4.340 0.000 0.000 0.280 43 Q C 1.529 177.556 176.000 0.044 0.000 1.033 43 Q CA 1.473 57.278 55.803 0.004 0.000 0.903 43 Q CB 0.060 28.777 28.738 -0.036 0.000 1.195 43 Q HN 1.935 nan 8.270 nan 0.000 0.386 44 G N 2.586 111.351 108.800 -0.058 0.000 2.225 44 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 44 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 44 G C -0.502 174.270 174.900 -0.213 0.000 0.988 44 G CA 0.212 45.214 45.100 -0.164 0.000 0.625 44 G HN 0.640 nan 8.290 nan 0.000 0.527 45 Y N -0.314 119.960 120.300 -0.043 0.000 2.301 45 Y HA 0.536 5.086 4.550 0.000 0.000 0.328 45 Y C 0.789 176.680 175.900 -0.016 0.000 1.242 45 Y CA -0.772 57.367 58.100 0.065 0.000 1.323 45 Y CB 0.490 39.114 38.460 0.273 0.000 1.266 45 Y HN 0.200 nan 8.280 nan 0.000 0.527 46 W N 3.484 124.943 121.300 0.264 0.000 2.253 46 W HA 0.378 5.038 4.660 0.000 0.000 0.322 46 W C -0.691 175.962 176.519 0.223 0.000 1.342 46 W CA -0.044 57.402 57.345 0.169 0.000 1.218 46 W CB 0.183 29.680 29.460 0.062 0.000 1.205 46 W HN 0.250 nan 8.180 nan 0.000 0.551 47 F N 2.418 122.521 119.950 0.254 0.000 2.641 47 F HA 0.413 4.940 4.527 0.000 0.000 0.308 47 F C 0.069 175.945 175.800 0.126 0.000 1.105 47 F CA -1.509 56.594 58.000 0.172 0.000 0.964 47 F CB 1.049 40.111 39.000 0.103 0.000 1.294 47 F HN 0.134 nan 8.300 nan 0.000 0.442 48 V N 2.191 122.296 119.914 0.319 0.000 2.999 48 V HA 0.363 4.483 4.120 0.000 0.000 0.307 48 V C -2.592 173.708 176.094 0.343 0.000 1.084 48 V CA -1.279 61.185 62.300 0.274 0.000 1.155 48 V CB -0.142 31.796 31.823 0.191 0.000 0.975 48 V HN 0.547 nan 8.190 nan 0.000 0.490 49 P HA 0.591 nan 4.420 nan 0.000 0.271 49 P C 0.145 177.503 177.300 0.097 0.000 1.218 49 P CA 0.574 63.823 63.100 0.249 0.000 0.780 49 P CB 0.960 32.836 31.700 0.293 0.000 0.901 50 G N -0.170 108.631 108.800 0.002 0.000 2.387 50 G HA2 0.594 4.554 3.960 0.000 0.000 0.294 50 G HA3 0.594 4.554 3.960 0.000 0.000 0.294 50 G C -1.386 173.429 174.900 -0.143 0.000 1.509 50 G CA -0.106 44.840 45.100 -0.258 0.000 0.806 50 G HN 0.724 nan 8.290 nan 0.000 0.546 51 G N -0.858 107.855 108.800 -0.145 0.000 2.559 51 G HA2 0.735 4.696 3.960 0.000 0.000 0.291 51 G HA3 0.735 4.696 3.960 0.000 0.000 0.291 51 G C -0.692 174.239 174.900 0.052 0.000 1.424 51 G CA -0.485 44.610 45.100 -0.009 0.000 0.786 51 G HN 1.088 nan 8.290 nan 0.000 0.485 52 R N -0.583 119.985 120.500 0.114 0.000 2.490 52 R HA 0.647 4.987 4.340 0.000 0.000 0.278 52 R C -0.662 175.685 176.300 0.078 0.000 1.069 52 R CA -0.582 55.595 56.100 0.129 0.000 1.080 52 R CB 1.353 31.739 30.300 0.144 0.000 1.030 52 R HN 0.210 nan 8.270 nan 0.000 0.491 53 V N 3.216 123.182 119.914 0.085 0.000 2.530 53 V HA 0.083 4.203 4.120 0.000 0.000 0.282 53 V C 0.417 176.534 176.094 0.039 0.000 1.048 53 V CA -0.329 62.014 62.300 0.072 0.000 0.997 53 V CB 1.070 32.947 31.823 0.090 0.000 0.987 53 V HN 0.771 nan 8.190 nan 0.000 0.477 54 Q N 2.032 121.848 119.800 0.027 0.000 2.256 54 Q HA 0.357 4.697 4.340 0.000 0.000 0.232 54 Q C -0.139 175.867 176.000 0.009 0.000 0.965 54 Q CA -0.986 54.818 55.803 0.001 0.000 0.908 54 Q CB 0.907 29.647 28.738 0.003 0.000 1.209 54 Q HN 0.536 nan 8.270 nan 0.000 0.489 55 K N 1.501 121.899 120.400 -0.003 0.000 2.491 55 K HA -0.133 4.187 4.320 0.000 0.000 0.279 55 K C -0.696 175.910 176.600 0.010 0.000 1.026 55 K CA 0.728 57.017 56.287 0.003 0.000 1.070 55 K CB -0.050 32.447 32.500 -0.005 0.000 0.887 55 K HN 0.532 nan 8.250 nan 0.000 0.481 56 D N 1.503 121.910 120.400 0.013 0.000 3.012 56 D HA -0.211 4.429 4.640 0.000 0.000 0.222 56 D C -0.792 175.519 176.300 0.020 0.000 1.167 56 D CA 1.135 55.143 54.000 0.015 0.000 0.854 56 D CB -0.866 39.940 40.800 0.011 0.000 1.107 56 D HN 0.787 nan 8.370 nan 0.000 0.421 57 E N 0.767 120.983 120.200 0.026 0.000 2.156 57 E HA 0.354 4.704 4.350 0.000 0.000 0.279 57 E C 0.362 176.987 176.600 0.041 0.000 0.965 57 E CA -0.439 55.981 56.400 0.034 0.000 0.789 57 E CB 0.888 30.612 29.700 0.040 0.000 1.098 57 E HN 0.192 nan 8.360 nan 0.000 0.397 58 T N 1.367 115.944 114.554 0.039 0.000 2.860 58 T HA 0.112 4.462 4.350 0.000 0.000 0.299 58 T C 1.604 176.343 174.700 0.065 0.000 1.045 58 T CA -0.552 61.573 62.100 0.043 0.000 1.071 58 T CB 0.639 69.525 68.868 0.029 0.000 0.985 58 T HN 0.559 nan 8.240 nan 0.000 0.537 59 L N 0.341 121.608 121.223 0.074 0.000 2.083 59 L HA -0.098 4.242 4.340 0.000 0.000 0.209 59 L C 2.870 179.802 176.870 0.102 0.000 1.083 59 L CA 1.455 56.363 54.840 0.113 0.000 0.752 59 L CB -0.701 41.437 42.059 0.132 0.000 0.899 59 L HN 0.682 nan 8.230 nan 0.000 0.433 60 E N 0.513 120.741 120.200 0.046 0.000 2.051 60 E HA -0.192 4.158 4.350 0.000 0.000 0.192 60 E C 2.298 178.934 176.600 0.061 0.000 0.991 60 E CA 1.535 57.943 56.400 0.013 0.000 0.799 60 E CB -0.417 29.273 29.700 -0.016 0.000 0.748 60 E HN 0.441 nan 8.360 nan 0.000 0.449 61 A N 0.836 123.691 122.820 0.058 0.000 1.898 61 A HA -0.024 4.296 4.320 0.000 0.000 0.216 61 A C 2.357 179.994 177.584 0.089 0.000 1.181 61 A CA 1.807 53.880 52.037 0.060 0.000 0.620 61 A CB -0.823 18.202 19.000 0.042 0.000 0.819 61 A HN 0.272 nan 8.150 nan 0.000 0.442 62 A N -1.245 121.641 122.820 0.110 0.000 1.902 62 A HA -0.085 4.235 4.320 0.000 0.000 0.217 62 A C 2.056 179.746 177.584 0.176 0.000 1.181 62 A CA 1.554 53.668 52.037 0.129 0.000 0.623 62 A CB -0.724 18.357 19.000 0.135 0.000 0.818 62 A HN 0.619 nan 8.150 nan 0.000 0.443 63 F N 0.709 120.682 119.950 0.038 0.000 2.134 63 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 63 F C 2.362 178.145 175.800 -0.029 0.000 1.097 63 F CA 2.169 60.181 58.000 0.020 0.000 1.264 63 F CB -0.073 38.835 39.000 -0.152 0.000 1.001 63 F HN 0.339 nan 8.300 nan 0.000 0.479 64 E N -0.197 120.119 120.200 0.194 0.000 2.051 64 E HA -0.261 4.089 4.350 0.000 0.000 0.192 64 E C 2.318 178.930 176.600 0.020 0.000 0.991 64 E CA 1.155 57.600 56.400 0.076 0.000 0.799 64 E CB -0.308 29.427 29.700 0.058 0.000 0.748 64 E HN 0.383 nan 8.360 nan 0.000 0.449 65 R N 0.945 121.472 120.500 0.044 0.000 2.073 65 R HA -0.126 4.214 4.340 0.000 0.000 0.234 65 R C 2.336 178.663 176.300 0.044 0.000 1.134 65 R CA 1.045 57.167 56.100 0.036 0.000 0.952 65 R CB -0.146 30.182 30.300 0.046 0.000 0.850 65 R HN 0.136 nan 8.270 nan 0.000 0.433 66 L N 0.304 121.576 121.223 0.081 0.000 2.109 66 L HA -0.102 4.238 4.340 0.000 0.000 0.207 66 L C 2.668 179.636 176.870 0.165 0.000 1.086 66 L CA 1.658 56.601 54.840 0.171 0.000 0.760 66 L CB -0.533 41.690 42.059 0.273 0.000 0.910 66 L HN 0.442 nan 8.230 nan 0.000 0.437 67 T N -2.515 111.960 114.554 -0.133 0.000 2.746 67 T HA -0.278 4.072 4.350 0.000 0.000 0.267 67 T C 1.772 176.409 174.700 -0.104 0.000 1.039 67 T CA 1.406 63.305 62.100 -0.335 0.000 1.142 67 T CB -0.333 68.162 68.868 -0.621 0.000 0.866 67 T HN 0.125 nan 8.240 nan 0.000 0.444 68 M N 2.341 121.905 119.600 -0.060 0.000 2.086 68 M HA 0.214 4.694 4.480 0.000 0.000 0.261 68 M C 2.471 178.779 176.300 0.013 0.000 1.067 68 M CA 1.744 57.031 55.300 -0.021 0.000 1.116 68 M CB -0.826 31.764 32.600 -0.016 0.000 1.348 68 M HN 0.345 nan 8.290 nan 0.000 0.407 69 A N -0.566 122.276 122.820 0.037 0.000 1.929 69 A HA -0.089 4.231 4.320 0.000 0.000 0.216 69 A C 2.055 179.696 177.584 0.096 0.000 1.176 69 A CA 1.635 53.705 52.037 0.055 0.000 0.628 69 A CB -0.608 18.424 19.000 0.055 0.000 0.816 69 A HN 0.589 nan 8.150 nan 0.000 0.444 70 E N -0.492 119.792 120.200 0.141 0.000 2.190 70 E HA 0.087 4.438 4.350 0.000 0.000 0.191 70 E C 1.593 178.290 176.600 0.161 0.000 0.978 70 E CA 0.723 57.252 56.400 0.214 0.000 0.839 70 E CB 0.016 29.913 29.700 0.328 0.000 0.787 70 E HN 0.652 nan 8.360 nan 0.000 0.473 71 L N -1.206 120.066 121.223 0.081 0.000 2.781 71 L HA 0.313 4.653 4.340 0.000 0.000 0.245 71 L C 1.331 178.197 176.870 -0.007 0.000 1.118 71 L CA 0.378 55.228 54.840 0.016 0.000 0.918 71 L CB 0.510 42.580 42.059 0.019 0.000 1.246 71 L HN 0.164 nan 8.230 nan 0.000 0.526 72 G N 1.628 110.432 108.800 0.006 0.000 2.162 72 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 72 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 72 G C -0.310 174.585 174.900 -0.007 0.000 0.976 72 G CA 0.508 45.608 45.100 0.000 0.000 0.655 72 G HN 0.193 nan 8.290 nan 0.000 0.533 73 L N 0.099 121.312 121.223 -0.018 0.000 2.439 73 L HA 0.729 5.069 4.340 0.000 0.000 0.270 73 L C 0.186 177.022 176.870 -0.056 0.000 0.972 73 L CA -1.258 53.567 54.840 -0.026 0.000 0.836 73 L CB 1.544 43.596 42.059 -0.011 0.000 1.255 73 L HN 0.223 nan 8.230 nan 0.000 0.404 74 R N 4.993 125.464 120.500 -0.048 0.000 2.316 74 R HA 0.593 4.933 4.340 0.000 0.000 0.314 74 R C -1.441 174.820 176.300 -0.064 0.000 1.069 74 R CA -0.112 55.954 56.100 -0.056 0.000 0.959 74 R CB 0.265 30.547 30.300 -0.030 0.000 0.987 74 R HN 0.763 nan 8.270 nan 0.000 0.446 75 L N 7.002 128.173 121.223 -0.086 0.000 2.354 75 L HA 0.608 4.948 4.340 0.000 0.000 0.269 75 L C -2.067 174.828 176.870 0.042 0.000 1.005 75 L CA -2.459 52.339 54.840 -0.070 0.000 0.819 75 L CB 2.370 44.316 42.059 -0.189 0.000 1.311 75 L HN 0.605 nan 8.230 nan 0.000 0.423 76 P HA 0.163 nan 4.420 nan 0.000 0.279 76 P C 0.743 177.769 177.300 -0.456 0.000 1.252 76 P CA -0.393 62.634 63.100 -0.121 0.000 0.811 76 P CB 1.711 33.334 31.700 -0.127 0.000 1.035 77 I N 1.420 121.560 120.570 -0.717 0.000 2.454 77 I HA -0.219 3.951 4.170 0.000 0.000 0.254 77 I C 1.858 177.496 176.117 -0.798 0.000 1.156 77 I CA 1.907 62.358 61.300 -1.416 0.000 1.433 77 I CB -0.275 37.217 38.000 -0.846 0.000 1.082 77 I HN 0.410 nan 8.210 nan 0.000 0.432 78 T N -1.225 113.081 114.554 -0.414 0.000 2.977 78 T HA -0.055 4.295 4.350 0.000 0.000 0.271 78 T C 1.788 176.378 174.700 -0.182 0.000 1.105 78 T CA 0.860 62.830 62.100 -0.218 0.000 1.116 78 T CB -0.514 68.273 68.868 -0.134 0.000 0.878 78 T HN 0.396 nan 8.240 nan 0.000 0.509 79 A N 1.452 124.109 122.820 -0.271 0.000 2.066 79 A HA 0.487 4.807 4.320 0.000 0.000 0.218 79 A C 1.524 179.055 177.584 -0.089 0.000 1.157 79 A CA 0.530 52.458 52.037 -0.182 0.000 0.670 79 A CB -0.810 18.042 19.000 -0.248 0.000 0.804 79 A HN 0.662 nan 8.150 nan 0.000 0.453 80 G N -0.771 107.949 108.800 -0.133 0.000 2.389 80 G HA2 0.470 4.430 3.960 0.000 0.000 0.317 80 G HA3 0.470 4.430 3.960 0.000 0.000 0.317 80 G C -0.457 174.702 174.900 0.431 0.000 1.137 80 G CA -0.415 44.869 45.100 0.307 0.000 0.870 80 G HN 0.338 nan 8.290 nan 0.000 0.496 81 Q N 1.970 122.077 119.800 0.512 0.000 2.360 81 Q HA 0.299 4.639 4.340 0.000 0.000 0.254 81 Q C -0.810 175.436 176.000 0.411 0.000 0.975 81 Q CA -0.853 55.185 55.803 0.391 0.000 0.912 81 Q CB 0.725 29.619 28.738 0.261 0.000 1.212 81 Q HN 0.409 nan 8.270 nan 0.000 0.452 82 F N 4.534 124.583 119.950 0.165 0.000 2.608 82 F HA -0.046 4.482 4.527 0.000 0.000 0.380 82 F C -0.936 174.871 175.800 0.012 0.000 1.083 82 F CA 0.596 58.465 58.000 -0.218 0.000 1.266 82 F CB 0.356 39.266 39.000 -0.151 0.000 1.076 82 F HN 0.655 nan 8.300 nan 0.000 0.574 83 Y N 5.353 125.081 120.300 -0.954 0.000 2.658 83 Y HA 0.480 5.030 4.550 0.000 0.000 0.273 83 Y C 0.063 175.658 175.900 -0.509 0.000 0.992 83 Y CA -0.010 57.764 58.100 -0.542 0.000 1.105 83 Y CB 0.258 38.577 38.460 -0.235 0.000 1.188 83 Y HN 0.986 nan 8.280 nan 0.000 0.616 84 G N 0.163 108.156 108.800 -1.345 0.000 2.663 84 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 84 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 84 G C -1.830 172.853 174.900 -0.361 0.000 1.288 84 G CA -0.635 43.984 45.100 -0.801 0.000 0.836 84 G HN 0.381 nan 8.290 nan 0.000 0.584 85 V N 0.752 120.504 119.914 -0.270 0.000 2.347 85 V HA 0.711 4.831 4.120 0.000 0.000 0.280 85 V C -0.171 175.776 176.094 -0.244 0.000 1.021 85 V CA -0.306 61.971 62.300 -0.038 0.000 0.847 85 V CB 0.884 32.734 31.823 0.045 0.000 0.990 85 V HN 0.676 nan 8.190 nan 0.000 0.444 86 W N 2.498 123.761 121.300 -0.062 0.000 2.762 86 W HA 0.758 5.418 4.660 -0.000 0.000 0.355 86 W C -0.211 176.183 176.519 -0.208 0.000 1.124 86 W CA -0.762 56.509 57.345 -0.122 0.000 1.141 86 W CB 1.206 30.593 29.460 -0.121 0.000 1.432 86 W HN 0.370 nan 8.180 nan 0.000 0.586 87 Q N 0.985 120.799 119.800 0.025 0.000 2.275 87 Q HA 0.352 4.692 4.340 0.000 0.000 0.266 87 Q C -1.462 174.454 176.000 -0.140 0.000 1.002 87 Q CA -0.683 55.057 55.803 -0.105 0.000 0.761 87 Q CB 2.212 30.991 28.738 0.067 0.000 1.255 87 Q HN 0.530 nan 8.270 nan 0.000 0.446 88 H N 1.942 120.858 119.070 -0.256 0.000 2.505 88 H HA 0.468 5.024 4.556 0.000 0.000 0.338 88 H C -1.212 173.793 175.328 -0.538 0.000 1.057 88 H CA -0.743 55.131 56.048 -0.290 0.000 1.202 88 H CB 1.214 30.918 29.762 -0.097 0.000 1.466 88 H HN 0.435 nan 8.280 nan 0.000 0.499 89 F N 2.881 122.739 119.950 -0.154 0.000 2.477 89 F HA 0.351 4.878 4.527 -0.000 0.000 0.335 89 F C -0.740 174.846 175.800 -0.357 0.000 1.130 89 F CA -0.753 57.169 58.000 -0.131 0.000 0.948 89 F CB 0.995 39.947 39.000 -0.079 0.000 1.154 89 F HN 0.452 nan 8.300 nan 0.000 0.439 90 Y N 1.280 121.761 120.300 0.301 0.000 2.485 90 Y HA 0.301 4.851 4.550 -0.000 0.000 0.345 90 Y C 0.627 176.618 175.900 0.151 0.000 0.998 90 Y CA -0.922 57.292 58.100 0.190 0.000 1.059 90 Y CB 1.425 39.966 38.460 0.136 0.000 1.234 90 Y HN 0.479 nan 8.280 nan 0.000 0.461 91 D N 0.426 120.985 120.400 0.265 0.000 2.355 91 D HA -0.033 4.607 4.640 0.000 0.000 0.218 91 D C -0.044 176.311 176.300 0.092 0.000 1.004 91 D CA 0.966 55.058 54.000 0.154 0.000 0.880 91 D CB 0.093 40.961 40.800 0.114 0.000 0.911 91 D HN 0.669 nan 8.370 nan 0.000 0.528 92 D N -0.427 120.026 120.400 0.087 0.000 2.727 92 D HA 0.236 4.876 4.640 0.000 0.000 0.264 92 D C -0.046 176.198 176.300 -0.093 0.000 1.101 92 D CA -0.733 53.235 54.000 -0.053 0.000 1.122 92 D CB 0.863 41.626 40.800 -0.061 0.000 1.390 92 D HN 0.028 nan 8.370 nan 0.000 0.606 93 N N -1.829 116.723 118.700 -0.246 0.000 2.732 93 N HA 0.125 4.865 4.740 0.000 0.000 0.259 93 N C 0.744 176.107 175.510 -0.244 0.000 1.402 93 N CA -0.810 52.093 53.050 -0.245 0.000 0.829 93 N CB 1.202 39.387 38.487 -0.503 0.000 1.495 93 N HN 0.416 nan 8.380 nan 0.000 0.511 94 F N 0.248 120.106 119.950 -0.152 0.000 2.225 94 F HA -0.097 4.430 4.527 -0.000 0.000 0.302 94 F C 1.255 177.019 175.800 -0.061 0.000 1.068 94 F CA 1.424 59.389 58.000 -0.059 0.000 1.327 94 F CB -0.451 38.590 39.000 0.069 0.000 1.043 94 F HN 0.472 nan 8.300 nan 0.000 0.506 95 S N -1.481 113.669 115.700 -0.916 0.000 2.846 95 S HA 0.706 5.176 4.470 0.000 0.000 0.249 95 S C 0.371 174.681 174.600 -0.483 0.000 1.028 95 S CA -0.093 57.705 58.200 -0.670 0.000 1.043 95 S CB 0.340 63.009 63.200 -0.885 0.000 0.990 95 S HN 0.881 nan 8.310 nan 0.000 0.564 96 G N 1.081 109.599 108.800 -0.469 0.000 2.323 96 G HA2 0.365 4.325 3.960 0.000 0.000 0.291 96 G HA3 0.365 4.325 3.960 0.000 0.000 0.291 96 G C -0.236 174.449 174.900 -0.359 0.000 1.278 96 G CA 0.035 44.914 45.100 -0.367 0.000 0.860 96 G HN 0.523 nan 8.290 nan 0.000 0.504 97 T N -2.247 112.140 114.554 -0.277 0.000 3.200 97 T HA 0.278 4.628 4.350 0.000 0.000 0.284 97 T C 0.648 175.234 174.700 -0.190 0.000 1.009 97 T CA 1.002 62.981 62.100 -0.200 0.000 0.907 97 T CB 0.372 69.175 68.868 -0.108 0.000 1.120 97 T HN 0.532 nan 8.240 nan 0.000 0.534 98 D N 1.299 121.527 120.400 -0.287 0.000 2.360 98 D HA 0.171 4.811 4.640 0.000 0.000 0.210 98 D C 0.328 176.630 176.300 0.004 0.000 1.047 98 D CA -0.262 53.660 54.000 -0.131 0.000 0.854 98 D CB -0.199 40.562 40.800 -0.066 0.000 0.936 98 D HN 0.624 nan 8.370 nan 0.000 0.514 99 F N -0.983 118.943 119.950 -0.039 0.000 2.713 99 F HA 0.519 5.047 4.527 0.001 0.000 0.311 99 F C -0.291 175.511 175.800 0.004 0.000 1.141 99 F CA -1.446 56.544 58.000 -0.018 0.000 0.939 99 F CB 0.569 39.552 39.000 -0.029 0.000 1.325 99 F HN -0.184 nan 8.300 nan 0.000 0.453 100 T N -1.294 113.436 114.554 0.293 0.000 2.849 100 T HA 0.678 5.028 4.350 0.000 0.000 0.284 100 T C -0.339 174.531 174.700 0.283 0.000 1.004 100 T CA -0.384 61.854 62.100 0.230 0.000 1.021 100 T CB 1.389 70.383 68.868 0.211 0.000 1.013 100 T HN 0.773 nan 8.240 nan 0.000 0.527 101 T N 1.301 116.014 114.554 0.265 0.000 2.841 101 T HA 0.410 4.760 4.350 0.000 0.000 0.283 101 T C -0.985 173.893 174.700 0.297 0.000 1.000 101 T CA -0.617 61.614 62.100 0.218 0.000 0.977 101 T CB 0.794 69.767 68.868 0.175 0.000 0.979 101 T HN 0.868 nan 8.240 nan 0.000 0.446 102 H N 2.163 121.245 119.070 0.020 0.000 2.609 102 H HA 0.488 5.044 4.556 -0.000 0.000 0.344 102 H C -1.635 173.609 175.328 -0.140 0.000 1.040 102 H CA -0.862 55.168 56.048 -0.030 0.000 1.216 102 H CB 0.891 30.699 29.762 0.077 0.000 1.529 102 H HN 0.566 nan 8.280 nan 0.000 0.519 103 Y N 3.296 123.564 120.300 -0.054 0.000 2.393 103 Y HA 0.321 4.871 4.550 0.000 0.000 0.341 103 Y C -0.320 175.440 175.900 -0.234 0.000 0.988 103 Y CA -0.882 57.140 58.100 -0.130 0.000 1.078 103 Y CB 2.108 40.585 38.460 0.028 0.000 1.203 103 Y HN 0.321 nan 8.280 nan 0.000 0.453 104 V N 4.605 124.484 119.914 -0.057 0.000 2.370 104 V HA 0.452 4.572 4.120 0.000 0.000 0.279 104 V C -0.528 175.606 176.094 0.066 0.000 1.029 104 V CA -0.763 61.526 62.300 -0.018 0.000 0.870 104 V CB 1.158 32.962 31.823 -0.030 0.000 0.984 104 V HN 0.534 nan 8.190 nan 0.000 0.451 105 V N 6.515 126.468 119.914 0.066 0.000 2.495 105 V HA 0.476 4.596 4.120 0.000 0.000 0.298 105 V C -0.216 176.027 176.094 0.250 0.000 1.031 105 V CA -0.625 61.747 62.300 0.120 0.000 0.871 105 V CB 1.866 33.679 31.823 -0.017 0.000 0.988 105 V HN 0.636 nan 8.190 nan 0.000 0.432 106 L N 4.514 125.912 121.223 0.290 0.000 2.257 106 L HA 0.628 4.968 4.340 0.000 0.000 0.290 106 L C 0.926 177.968 176.870 0.286 0.000 1.044 106 L CA -0.214 54.849 54.840 0.372 0.000 0.810 106 L CB 1.118 43.483 42.059 0.509 0.000 1.193 106 L HN 0.784 nan 8.230 nan 0.000 0.425 107 G N 2.589 111.465 108.800 0.127 0.000 2.395 107 G HA2 0.584 4.544 3.960 0.000 0.000 0.283 107 G HA3 0.584 4.544 3.960 0.000 0.000 0.283 107 G C -1.115 173.710 174.900 -0.125 0.000 1.178 107 G CA -0.158 44.951 45.100 0.015 0.000 0.837 107 G HN 0.335 nan 8.290 nan 0.000 0.518 108 F N 0.203 120.321 119.950 0.279 0.000 2.561 108 F HA 0.506 5.033 4.527 -0.000 0.000 0.313 108 F C 0.525 176.503 175.800 0.297 0.000 1.126 108 F CA -0.850 57.422 58.000 0.454 0.000 0.918 108 F CB 2.474 41.977 39.000 0.838 0.000 1.199 108 F HN 0.238 nan 8.300 nan 0.000 0.444 109 R N 3.329 124.045 120.500 0.360 0.000 2.532 109 R HA 0.815 5.155 4.340 0.000 0.000 0.295 109 R C -1.502 175.021 176.300 0.372 0.000 0.968 109 R CA -0.817 55.348 56.100 0.108 0.000 0.916 109 R CB 1.823 32.046 30.300 -0.129 0.000 1.124 109 R HN 0.646 nan 8.270 nan 0.000 0.463 110 F N -1.565 118.498 119.950 0.188 0.000 2.719 110 F HA 0.511 5.038 4.527 -0.000 0.000 0.309 110 F C -1.077 174.811 175.800 0.148 0.000 1.138 110 F CA -1.433 56.666 58.000 0.163 0.000 0.943 110 F CB 1.363 40.468 39.000 0.174 0.000 1.304 110 F HN 0.282 nan 8.300 nan 0.000 0.445 111 R N 1.929 122.609 120.500 0.300 0.000 2.460 111 R HA 0.862 5.202 4.340 0.000 0.000 0.303 111 R C -1.452 174.969 176.300 0.201 0.000 0.968 111 R CA -0.753 55.448 56.100 0.170 0.000 0.889 111 R CB 1.931 32.286 30.300 0.091 0.000 1.123 111 R HN 0.973 nan 8.270 nan 0.000 0.455 112 V N -0.085 119.913 119.914 0.140 0.000 3.141 112 V HA 0.607 4.727 4.120 0.000 0.000 0.312 112 V C -0.669 175.413 176.094 -0.020 0.000 1.157 112 V CA -0.956 61.411 62.300 0.111 0.000 1.041 112 V CB 1.851 33.793 31.823 0.200 0.000 1.071 112 V HN 0.740 nan 8.190 nan 0.000 0.441 113 S N -0.011 115.673 115.700 -0.028 0.000 2.513 113 S HA 0.318 4.788 4.470 0.000 0.000 0.276 113 S C 0.850 175.394 174.600 -0.094 0.000 1.254 113 S CA -0.056 58.089 58.200 -0.093 0.000 1.053 113 S CB 0.857 64.022 63.200 -0.058 0.000 0.958 113 S HN 0.890 nan 8.310 nan 0.000 0.491 114 E N 2.653 122.731 120.200 -0.203 0.000 2.130 114 E HA -0.161 4.189 4.350 0.000 0.000 0.196 114 E C 1.264 177.851 176.600 -0.022 0.000 0.998 114 E CA 1.078 57.398 56.400 -0.133 0.000 0.806 114 E CB 0.050 29.591 29.700 -0.265 0.000 0.738 114 E HN 0.659 nan 8.360 nan 0.000 0.459 115 E N 0.506 120.679 120.200 -0.045 0.000 2.347 115 E HA -0.134 4.216 4.350 0.000 0.000 0.196 115 E C 1.303 177.900 176.600 -0.004 0.000 1.008 115 E CA 0.676 57.064 56.400 -0.020 0.000 0.852 115 E CB 0.097 29.778 29.700 -0.031 0.000 0.783 115 E HN 0.398 nan 8.360 nan 0.000 0.505 116 E N -0.194 120.007 120.200 0.001 0.000 2.447 116 E HA 0.101 4.451 4.350 0.000 0.000 0.195 116 E C 0.399 177.012 176.600 0.022 0.000 1.028 116 E CA -0.109 56.297 56.400 0.009 0.000 0.876 116 E CB 0.454 30.159 29.700 0.008 0.000 0.885 116 E HN 0.111 nan 8.360 nan 0.000 0.500 117 L N 1.182 122.430 121.223 0.041 0.000 2.399 117 L HA 0.316 4.656 4.340 0.000 0.000 0.266 117 L C 0.027 176.905 176.870 0.013 0.000 1.114 117 L CA -0.348 54.516 54.840 0.040 0.000 0.804 117 L CB 0.862 42.970 42.059 0.081 0.000 1.146 117 L HN 0.022 nan 8.230 nan 0.000 0.451 118 L N 4.120 125.338 121.223 -0.007 0.000 2.457 118 L HA 0.373 4.713 4.340 0.000 0.000 0.252 118 L C -0.516 176.330 176.870 -0.040 0.000 1.132 118 L CA -0.250 54.582 54.840 -0.013 0.000 0.938 118 L CB 0.980 43.038 42.059 -0.001 0.000 1.246 118 L HN 0.453 nan 8.230 nan 0.000 0.476 119 L N 4.896 126.056 121.223 -0.106 0.000 2.477 119 L HA 0.224 4.564 4.340 0.000 0.000 0.272 119 L C -1.599 175.241 176.870 -0.049 0.000 1.157 119 L CA -1.290 53.396 54.840 -0.256 0.000 0.889 119 L CB 0.152 41.781 42.059 -0.718 0.000 1.158 119 L HN 0.279 nan 8.230 nan 0.000 0.473 120 P HA 0.144 nan 4.420 nan 0.000 0.278 120 P C -0.710 176.752 177.300 0.271 0.000 1.258 120 P CA -0.486 62.703 63.100 0.148 0.000 0.811 120 P CB 1.136 32.910 31.700 0.123 0.000 1.063 121 D N -0.909 119.595 120.400 0.174 0.000 2.402 121 D HA 0.015 4.655 4.640 0.000 0.000 0.216 121 D C 0.840 177.181 176.300 0.068 0.000 1.128 121 D CA 0.128 54.217 54.000 0.148 0.000 0.833 121 D CB -0.046 40.817 40.800 0.104 0.000 0.971 121 D HN 0.102 nan 8.370 nan 0.000 0.503 122 E N 0.713 120.949 120.200 0.060 0.000 2.047 122 E HA -0.073 4.277 4.350 0.000 0.000 0.191 122 E C 1.712 178.277 176.600 -0.058 0.000 0.987 122 E CA 1.390 57.793 56.400 0.005 0.000 0.799 122 E CB -0.053 29.652 29.700 0.008 0.000 0.752 122 E HN 0.388 nan 8.360 nan 0.000 0.449 123 Q N -1.060 118.677 119.800 -0.105 0.000 2.384 123 Q HA 0.137 4.477 4.340 0.000 0.000 0.207 123 Q C -0.335 175.252 176.000 -0.689 0.000 0.904 123 Q CA 0.296 55.881 55.803 -0.363 0.000 0.933 123 Q CB 0.579 29.070 28.738 -0.411 0.000 1.077 123 Q HN 0.336 nan 8.270 nan 0.000 0.522 124 H N -0.499 118.492 119.070 -0.131 0.000 2.865 124 H HA 0.077 4.633 4.556 0.000 0.000 0.362 124 H C -0.696 174.444 175.328 -0.312 0.000 1.114 124 H CA -0.799 55.043 56.048 -0.344 0.000 1.208 124 H CB 1.286 30.613 29.762 -0.725 0.000 1.727 124 H HN 0.055 nan 8.280 nan 0.000 0.534 125 D N -0.209 120.062 120.400 -0.216 0.000 2.369 125 D HA 0.115 4.755 4.640 0.000 0.000 0.211 125 D C -0.193 176.021 176.300 -0.144 0.000 1.077 125 D CA 0.204 54.118 54.000 -0.144 0.000 0.842 125 D CB 0.770 41.496 40.800 -0.122 0.000 0.947 125 D HN 0.385 nan 8.370 nan 0.000 0.509 126 D N -1.360 118.870 120.400 -0.283 0.000 2.683 126 D HA 0.326 4.966 4.640 0.000 0.000 0.246 126 D C -1.922 174.225 176.300 -0.255 0.000 1.238 126 D CA -0.558 53.374 54.000 -0.114 0.000 0.759 126 D CB 1.062 41.868 40.800 0.010 0.000 1.349 126 D HN -0.094 nan 8.370 nan 0.000 0.426 127 Y N 0.320 120.744 120.300 0.207 0.000 2.492 127 Y HA 0.654 5.204 4.550 -0.000 0.000 0.346 127 Y C 0.224 176.216 175.900 0.154 0.000 0.997 127 Y CA -0.782 57.418 58.100 0.165 0.000 1.025 127 Y CB 2.264 40.706 38.460 -0.031 0.000 1.263 127 Y HN 0.056 nan 8.280 nan 0.000 0.454 128 R N 0.907 121.510 120.500 0.171 0.000 2.774 128 R HA 0.426 4.766 4.340 0.000 0.000 0.272 128 R C -2.115 174.058 176.300 -0.212 0.000 1.000 128 R CA -0.998 55.085 56.100 -0.029 0.000 0.906 128 R CB 2.182 32.341 30.300 -0.234 0.000 1.227 128 R HN 0.654 nan 8.270 nan 0.000 0.468 129 W N 2.946 124.235 121.300 -0.018 0.000 2.318 129 W HA 0.486 5.146 4.660 0.000 0.000 0.315 129 W C -0.615 175.849 176.519 -0.091 0.000 1.033 129 W CA -0.358 56.960 57.345 -0.045 0.000 1.275 129 W CB 0.871 30.293 29.460 -0.063 0.000 1.250 129 W HN 0.102 nan 8.180 nan 0.000 0.421 130 L N 3.309 124.577 121.223 0.075 0.000 2.334 130 L HA 0.573 4.913 4.340 0.000 0.000 0.273 130 L C 0.912 177.796 176.870 0.024 0.000 1.013 130 L CA -1.099 53.730 54.840 -0.019 0.000 0.816 130 L CB 1.824 43.805 42.059 -0.131 0.000 1.278 130 L HN 0.380 nan 8.230 nan 0.000 0.431 131 T N -2.110 112.440 114.554 -0.007 0.000 2.860 131 T HA 0.002 4.352 4.350 0.000 0.000 0.299 131 T C 1.235 175.932 174.700 -0.004 0.000 1.045 131 T CA 0.002 62.120 62.100 0.031 0.000 1.071 131 T CB 1.446 70.317 68.868 0.005 0.000 0.985 131 T HN 0.650 nan 8.240 nan 0.000 0.537 132 S N 0.842 116.579 115.700 0.062 0.000 2.365 132 S HA -0.192 4.278 4.470 0.000 0.000 0.225 132 S C 1.548 176.091 174.600 -0.096 0.000 1.039 132 S CA 1.918 60.048 58.200 -0.118 0.000 1.033 132 S CB -0.937 62.311 63.200 0.079 0.000 0.887 132 S HN 0.794 nan 8.310 nan 0.000 0.447 133 D N 1.179 121.564 120.400 -0.025 0.000 2.104 133 D HA -0.019 4.621 4.640 0.000 0.000 0.194 133 D C 2.268 178.534 176.300 -0.057 0.000 0.994 133 D CA 1.452 55.436 54.000 -0.027 0.000 0.830 133 D CB -0.737 40.059 40.800 -0.008 0.000 0.959 133 D HN 0.507 nan 8.370 nan 0.000 0.452 134 A N 0.742 123.519 122.820 -0.072 0.000 1.873 134 A HA -0.124 4.197 4.320 0.000 0.000 0.215 134 A C 2.258 179.766 177.584 -0.127 0.000 1.186 134 A CA 1.673 53.654 52.037 -0.092 0.000 0.616 134 A CB -0.775 18.167 19.000 -0.097 0.000 0.823 134 A HN 0.340 nan 8.150 nan 0.000 0.442 135 L N -1.655 119.464 121.223 -0.173 0.000 2.141 135 L HA 0.018 4.358 4.340 0.000 0.000 0.209 135 L C 2.039 178.817 176.870 -0.153 0.000 1.094 135 L CA 1.556 56.272 54.840 -0.207 0.000 0.763 135 L CB -0.831 41.033 42.059 -0.325 0.000 0.908 135 L HN 0.241 nan 8.230 nan 0.000 0.437 136 L N 0.240 121.383 121.223 -0.132 0.000 2.217 136 L HA -0.013 4.327 4.340 0.000 0.000 0.211 136 L C 2.753 179.595 176.870 -0.046 0.000 1.107 136 L CA 0.913 55.712 54.840 -0.068 0.000 0.783 136 L CB -0.683 41.357 42.059 -0.032 0.000 0.919 136 L HN 0.467 nan 8.230 nan 0.000 0.442 137 A N -1.506 121.283 122.820 -0.052 0.000 2.169 137 A HA -0.009 4.311 4.320 0.000 0.000 0.212 137 A C 1.366 178.929 177.584 -0.034 0.000 1.153 137 A CA 0.357 52.372 52.037 -0.037 0.000 0.756 137 A CB -0.077 18.901 19.000 -0.038 0.000 0.813 137 A HN 0.242 nan 8.150 nan 0.000 0.471 138 S N 0.310 115.983 115.700 -0.045 0.000 2.422 138 S HA 0.307 4.777 4.470 0.000 0.000 0.308 138 S C -0.145 174.464 174.600 0.014 0.000 1.097 138 S CA -0.657 57.525 58.200 -0.029 0.000 1.099 138 S CB 0.434 63.590 63.200 -0.072 0.000 0.976 138 S HN 0.308 nan 8.310 nan 0.000 0.471 139 D N 3.805 124.227 120.400 0.036 0.000 2.363 139 D HA 0.015 4.655 4.640 0.000 0.000 0.226 139 D C 0.741 177.140 176.300 0.164 0.000 1.020 139 D CA 0.444 54.491 54.000 0.077 0.000 0.892 139 D CB 0.062 40.897 40.800 0.059 0.000 0.900 139 D HN 0.501 nan 8.370 nan 0.000 0.531 140 N N -0.309 118.486 118.700 0.158 0.000 2.467 140 N HA -0.019 4.721 4.740 0.000 0.000 0.184 140 N C 0.041 175.825 175.510 0.458 0.000 1.106 140 N CA 0.116 53.322 53.050 0.261 0.000 0.892 140 N CB 0.627 39.272 38.487 0.263 0.000 0.969 140 N HN 0.000 nan 8.380 nan 0.000 0.454 141 V N 2.312 122.402 119.914 0.294 0.000 2.432 141 V HA 0.012 4.132 4.120 0.000 0.000 0.271 141 V C 0.668 176.883 176.094 0.201 0.000 1.046 141 V CA -0.796 61.656 62.300 0.254 0.000 0.945 141 V CB 0.578 32.432 31.823 0.052 0.000 0.992 141 V HN 0.335 nan 8.190 nan 0.000 0.471 142 H N 3.859 122.987 119.070 0.098 0.000 2.972 142 H HA 0.043 4.599 4.556 0.000 0.000 0.343 142 H C 1.329 176.525 175.328 -0.220 0.000 1.054 142 H CA 0.514 56.469 56.048 -0.155 0.000 1.412 142 H CB 1.459 31.115 29.762 -0.177 0.000 1.385 142 H HN 0.782 nan 8.280 nan 0.000 0.600 143 A N 4.834 127.308 122.820 -0.576 0.000 1.948 143 A HA -0.272 4.048 4.320 0.000 0.000 0.220 143 A C 2.058 179.516 177.584 -0.209 0.000 1.177 143 A CA 1.808 53.654 52.037 -0.318 0.000 0.636 143 A CB -0.226 18.578 19.000 -0.328 0.000 0.815 143 A HN 0.795 nan 8.150 nan 0.000 0.449 144 N N -0.187 118.480 118.700 -0.056 0.000 2.396 144 N HA -0.037 4.703 4.740 0.000 0.000 0.180 144 N C 1.751 176.855 175.510 -0.677 0.000 1.028 144 N CA 1.308 54.158 53.050 -0.333 0.000 0.893 144 N CB -0.254 37.934 38.487 -0.498 0.000 0.967 144 N HN 0.449 nan 8.380 nan 0.000 0.440 145 S N 0.539 115.787 115.700 -0.754 0.000 2.388 145 S HA 0.111 4.581 4.470 0.000 0.000 0.223 145 S C 1.818 176.314 174.600 -0.174 0.000 1.034 145 S CA 0.250 58.101 58.200 -0.582 0.000 0.963 145 S CB 0.283 63.050 63.200 -0.721 0.000 0.827 145 S HN 0.301 nan 8.310 nan 0.000 0.481 146 R N 1.473 121.878 120.500 -0.158 0.000 2.127 146 R HA -0.063 4.277 4.340 0.000 0.000 0.238 146 R C 2.435 178.743 176.300 0.013 0.000 1.134 146 R CA 1.243 57.334 56.100 -0.014 0.000 0.975 146 R CB -0.499 29.766 30.300 -0.058 0.000 0.865 146 R HN 0.383 nan 8.270 nan 0.000 0.447 147 A N 0.585 123.299 122.820 -0.176 0.000 1.978 147 A HA -0.185 4.135 4.320 0.000 0.000 0.220 147 A C 1.738 179.195 177.584 -0.212 0.000 1.170 147 A CA 1.149 53.089 52.037 -0.162 0.000 0.636 147 A CB -0.752 18.136 19.000 -0.187 0.000 0.810 147 A HN 0.410 nan 8.150 nan 0.000 0.448 148 Y N -2.159 117.922 120.300 -0.365 0.000 2.403 148 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 148 Y C 1.296 176.873 175.900 -0.538 0.000 1.143 148 Y CA 0.801 58.544 58.100 -0.595 0.000 1.257 148 Y CB -0.183 37.782 38.460 -0.825 0.000 0.984 148 Y HN 0.377 nan 8.280 nan 0.000 0.550 149 F N -1.062 118.901 119.950 0.023 0.000 2.661 149 F HA 0.255 4.782 4.527 0.000 0.000 0.306 149 F C -0.072 175.744 175.800 0.025 0.000 1.094 149 F CA -0.165 57.823 58.000 -0.019 0.000 1.254 149 F CB 0.269 39.199 39.000 -0.117 0.000 1.040 149 F HN -0.215 nan 8.300 nan 0.000 0.562 150 L N 0.034 121.355 121.223 0.164 0.000 2.280 150 L HA 0.480 4.820 4.340 0.000 0.000 0.287 150 L C 1.343 178.284 176.870 0.119 0.000 1.023 150 L CA -0.644 54.271 54.840 0.125 0.000 0.819 150 L CB 1.599 43.715 42.059 0.095 0.000 1.212 150 L HN 0.093 nan 8.230 nan 0.000 0.420 151 A N 2.348 125.225 122.820 0.095 0.000 1.948 151 A HA -0.198 4.123 4.320 0.000 0.000 0.220 151 A C 2.071 179.687 177.584 0.052 0.000 1.177 151 A CA 1.711 53.793 52.037 0.074 0.000 0.636 151 A CB -0.281 18.754 19.000 0.058 0.000 0.815 151 A HN 0.869 nan 8.150 nan 0.000 0.449 152 E N -0.364 119.865 120.200 0.049 0.000 2.150 152 E HA -0.181 4.170 4.350 0.000 0.000 0.193 152 E C 1.382 178.001 176.600 0.032 0.000 0.985 152 E CA 0.989 57.407 56.400 0.031 0.000 0.814 152 E CB -0.018 29.699 29.700 0.028 0.000 0.752 152 E HN 0.394 nan 8.360 nan 0.000 0.466 153 K N 0.270 120.712 120.400 0.070 0.000 2.296 153 K HA -0.018 4.302 4.320 0.000 0.000 0.200 153 K C 2.039 178.671 176.600 0.053 0.000 1.048 153 K CA 0.396 56.745 56.287 0.103 0.000 0.966 153 K CB -0.117 32.499 32.500 0.194 0.000 0.754 153 K HN 0.113 nan 8.250 nan 0.000 0.466 154 R N 0.554 121.078 120.500 0.040 0.000 2.189 154 R HA 0.022 4.362 4.340 0.000 0.000 0.218 154 R C 0.300 176.483 176.300 -0.194 0.000 1.074 154 R CA 0.396 56.431 56.100 -0.110 0.000 0.991 154 R CB -0.127 30.160 30.300 -0.022 0.000 0.883 154 R HN 0.005 nan 8.270 nan 0.000 0.457 155 T N 0.320 114.809 114.554 -0.108 0.000 2.867 155 T HA 0.160 4.510 4.350 0.000 0.000 0.297 155 T C 1.049 175.665 174.700 -0.141 0.000 0.989 155 T CA 1.018 63.056 62.100 -0.103 0.000 1.159 155 T CB 1.046 69.881 68.868 -0.055 0.000 0.928 155 T HN 0.572 nan 8.240 nan 0.000 0.538 156 G N 2.472 111.185 108.800 -0.145 0.000 2.162 156 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 156 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 156 G C 0.266 175.035 174.900 -0.220 0.000 0.976 156 G CA -0.044 44.969 45.100 -0.146 0.000 0.655 156 G HN 0.763 nan 8.290 nan 0.000 0.533 157 V N 2.406 122.112 119.914 -0.348 0.000 2.439 157 V HA 0.326 4.446 4.120 0.000 0.000 0.271 157 V C -1.329 174.536 176.094 -0.382 0.000 1.040 157 V CA -1.107 60.872 62.300 -0.535 0.000 1.002 157 V CB 1.131 32.344 31.823 -1.016 0.000 1.000 157 V HN 0.143 nan 8.190 nan 0.000 0.477 158 P HA 0.254 nan 4.420 nan 0.000 0.264 158 P C 0.944 178.170 177.300 -0.124 0.000 1.193 158 P CA 1.165 64.178 63.100 -0.145 0.000 0.763 158 P CB 0.651 32.309 31.700 -0.071 0.000 0.810 159 G N 1.696 110.466 108.800 -0.049 0.000 2.232 159 G HA2 -0.190 3.770 3.960 0.000 0.000 0.226 159 G HA3 -0.190 3.770 3.960 0.000 0.000 0.226 159 G C -0.046 174.788 174.900 -0.111 0.000 0.996 159 G CA -0.308 44.814 45.100 0.036 0.000 0.626 159 G HN 0.446 nan 8.290 nan 0.000 0.509 160 L N 0.000 121.094 121.223 -0.215 0.000 2.949 160 L HA 0.000 4.340 4.340 0.000 0.000 0.249 160 L CA 0.000 54.715 54.840 -0.209 0.000 0.813 160 L CB 0.000 41.855 42.059 -0.341 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502