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 2jdc_1_A DATA FIRST_RESID 2 DATA SEQUENCE IEVKPINAED TYELRHRILR PNQPIEACMF ESDLLRGAFH LGGYYGGKLI DATA SEQUENCE SIASFHQAEH SELQGQKQYQ LRGMATLEGY REQKAGSSLI KHAEEILRKR DATA SEQUENCE GADLLWCNAR TSASGYYKKL GFSEQGEVFD TPPVGPHILM YKRIT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.180 176.117 0.105 0.000 1.063 2 I CA 0.000 61.396 61.300 0.160 0.000 1.566 2 I CB 0.000 38.111 38.000 0.185 0.000 1.214 3 E N 4.549 124.820 120.200 0.119 0.000 2.145 3 E HA 0.567 4.921 4.350 0.008 0.000 0.270 3 E C -0.879 175.803 176.600 0.136 0.000 0.906 3 E CA -0.741 55.716 56.400 0.096 0.000 0.761 3 E CB 3.070 32.804 29.700 0.058 0.000 1.116 3 E HN 0.252 nan 8.360 nan 0.000 0.408 4 V N 4.179 124.128 119.914 0.059 0.000 2.432 4 V HA 0.287 4.412 4.120 0.008 0.000 0.275 4 V C 0.001 176.058 176.094 -0.062 0.000 1.043 4 V CA -0.278 62.013 62.300 -0.015 0.000 0.925 4 V CB 0.760 32.481 31.823 -0.170 0.000 0.985 4 V HN 0.589 nan 8.190 nan 0.000 0.466 5 K N 5.720 126.146 120.400 0.043 0.000 2.477 5 K HA 0.539 4.864 4.320 0.008 0.000 0.255 5 K C -2.902 173.754 176.600 0.093 0.000 0.952 5 K CA -1.899 54.413 56.287 0.042 0.000 0.826 5 K CB 2.649 35.168 32.500 0.030 0.000 1.331 5 K HN 0.326 nan 8.250 nan 0.000 0.437 6 P HA 0.144 nan 4.420 nan 0.000 0.271 6 P C -0.548 176.851 177.300 0.164 0.000 1.218 6 P CA -0.066 63.120 63.100 0.142 0.000 0.780 6 P CB 0.434 32.202 31.700 0.114 0.000 0.901 7 I N -1.032 119.657 120.570 0.198 0.000 3.145 7 I HA 0.547 4.721 4.170 0.008 0.000 0.313 7 I C -0.551 175.645 176.117 0.132 0.000 1.122 7 I CA -1.307 60.082 61.300 0.148 0.000 0.987 7 I CB 2.199 40.272 38.000 0.122 0.000 1.236 7 I HN 0.073 nan 8.210 nan 0.000 0.453 8 N N 1.505 120.213 118.700 0.013 0.000 2.489 8 N HA 0.371 5.116 4.740 0.008 0.000 0.284 8 N C 0.859 176.163 175.510 -0.343 0.000 1.158 8 N CA -0.037 52.978 53.050 -0.058 0.000 0.965 8 N CB 1.855 40.305 38.487 -0.062 0.000 1.195 8 N HN 0.865 nan 8.380 nan 0.000 0.506 9 A N 1.466 123.988 122.820 -0.497 0.000 1.892 9 A HA -0.225 4.100 4.320 0.008 0.000 0.218 9 A C 1.715 178.791 177.584 -0.847 0.000 1.188 9 A CA 1.746 53.285 52.037 -0.830 0.000 0.631 9 A CB -0.559 18.208 19.000 -0.389 0.000 0.822 9 A HN 0.755 nan 8.150 nan 0.000 0.447 10 E N 0.490 120.237 120.200 -0.754 0.000 2.204 10 E HA -0.139 4.216 4.350 0.008 0.000 0.195 10 E C 1.154 177.273 176.600 -0.802 0.000 0.990 10 E CA 1.200 56.955 56.400 -1.074 0.000 0.821 10 E CB -0.182 29.233 29.700 -0.475 0.000 0.750 10 E HN 0.594 nan 8.360 nan 0.000 0.477 11 D N -0.531 119.581 120.400 -0.480 0.000 2.348 11 D HA -0.078 4.567 4.640 0.008 0.000 0.216 11 D C 1.755 177.898 176.300 -0.263 0.000 0.970 11 D CA 1.420 55.252 54.000 -0.280 0.000 0.889 11 D CB -0.149 40.563 40.800 -0.146 0.000 0.912 11 D HN 0.348 nan 8.370 nan 0.000 0.524 12 T N -2.273 112.063 114.554 -0.363 0.000 3.067 12 T HA -0.084 4.270 4.350 0.008 0.000 0.257 12 T C 1.774 176.425 174.700 -0.082 0.000 1.105 12 T CA 0.116 62.091 62.100 -0.208 0.000 1.104 12 T CB -0.305 68.444 68.868 -0.197 0.000 0.925 12 T HN -0.057 nan 8.240 nan 0.000 0.498 13 Y N 2.122 122.322 120.300 -0.167 0.000 2.224 13 Y HA 0.093 4.648 4.550 0.008 0.000 0.289 13 Y C 2.557 178.407 175.900 -0.083 0.000 1.146 13 Y CA 0.432 58.435 58.100 -0.160 0.000 1.182 13 Y CB -0.935 37.433 38.460 -0.153 0.000 0.983 13 Y HN 0.429 nan 8.280 nan 0.000 0.524 14 E N 0.285 120.535 120.200 0.084 0.000 2.051 14 E HA -0.174 4.181 4.350 0.008 0.000 0.192 14 E C 2.076 178.716 176.600 0.065 0.000 0.991 14 E CA 1.153 57.594 56.400 0.069 0.000 0.799 14 E CB -0.275 29.438 29.700 0.021 0.000 0.748 14 E HN 0.416 nan 8.360 nan 0.000 0.449 15 L N 0.106 121.335 121.223 0.010 0.000 2.156 15 L HA -0.081 4.264 4.340 0.008 0.000 0.208 15 L C 2.755 179.626 176.870 0.002 0.000 1.095 15 L CA 0.741 55.574 54.840 -0.012 0.000 0.770 15 L CB -0.251 41.775 42.059 -0.054 0.000 0.914 15 L HN 0.096 nan 8.230 nan 0.000 0.439 16 R N -0.942 119.563 120.500 0.009 0.000 2.091 16 R HA -0.232 4.112 4.340 0.008 0.000 0.238 16 R C 2.299 178.625 176.300 0.044 0.000 1.136 16 R CA 1.747 57.853 56.100 0.009 0.000 0.959 16 R CB -0.483 29.764 30.300 -0.090 0.000 0.856 16 R HN 0.358 nan 8.270 nan 0.000 0.437 17 H N 0.700 119.754 119.070 -0.027 0.000 2.333 17 H HA 0.031 4.592 4.556 0.009 0.000 0.302 17 H C 1.991 177.315 175.328 -0.008 0.000 1.075 17 H CA 1.564 57.600 56.048 -0.019 0.000 1.348 17 H CB 0.189 29.936 29.762 -0.024 0.000 1.393 17 H HN -0.005 nan 8.280 nan 0.000 0.509 18 R N -0.480 119.984 120.500 -0.060 0.000 2.081 18 R HA -0.049 4.295 4.340 0.008 0.000 0.235 18 R C 2.141 178.376 176.300 -0.108 0.000 1.131 18 R CA 1.850 57.886 56.100 -0.106 0.000 0.960 18 R CB -0.028 30.261 30.300 -0.018 0.000 0.856 18 R HN 0.407 nan 8.270 nan 0.000 0.436 19 I N -0.463 120.067 120.570 -0.066 0.000 2.729 19 I HA -0.103 4.072 4.170 0.008 0.000 0.256 19 I C 1.909 178.001 176.117 -0.042 0.000 1.115 19 I CA 0.607 61.876 61.300 -0.052 0.000 1.446 19 I CB 0.104 38.080 38.000 -0.040 0.000 1.176 19 I HN 0.032 nan 8.210 nan 0.000 0.446 20 L N -0.009 121.205 121.223 -0.014 0.000 2.221 20 L HA 0.123 4.468 4.340 0.008 0.000 0.202 20 L C 1.042 177.923 176.870 0.019 0.000 1.074 20 L CA 0.758 55.616 54.840 0.029 0.000 0.795 20 L CB 0.017 42.140 42.059 0.106 0.000 0.960 20 L HN 0.055 nan 8.230 nan 0.000 0.458 21 R N -0.233 120.259 120.500 -0.014 0.000 2.795 21 R HA 0.170 4.515 4.340 0.008 0.000 0.320 21 R C -1.904 174.303 176.300 -0.155 0.000 1.223 21 R CA -0.932 55.161 56.100 -0.012 0.000 1.305 21 R CB 0.669 31.021 30.300 0.088 0.000 1.318 21 R HN 0.046 nan 8.270 nan 0.000 0.636 22 P HA -0.103 nan 4.420 nan 0.000 0.226 22 P C -0.071 177.103 177.300 -0.209 0.000 1.153 22 P CA 1.089 63.916 63.100 -0.455 0.000 0.777 22 P CB 0.227 31.760 31.700 -0.278 0.000 0.794 23 N N -1.200 117.453 118.700 -0.077 0.000 2.235 23 N HA 0.088 4.833 4.740 0.008 0.000 0.209 23 N C 0.489 176.021 175.510 0.037 0.000 1.122 23 N CA -0.142 52.904 53.050 -0.007 0.000 0.845 23 N CB 0.195 38.676 38.487 -0.009 0.000 1.004 23 N HN 0.277 nan 8.380 nan 0.000 0.499 24 Q N 0.357 120.200 119.800 0.070 0.000 2.359 24 Q HA 0.445 4.790 4.340 0.008 0.000 0.275 24 Q C -2.561 173.524 176.000 0.141 0.000 1.082 24 Q CA -2.166 53.690 55.803 0.088 0.000 0.849 24 Q CB 1.320 30.105 28.738 0.077 0.000 1.377 24 Q HN -0.026 nan 8.270 nan 0.000 0.452 25 P HA -0.017 nan 4.420 nan 0.000 0.270 25 P C 0.361 177.645 177.300 -0.028 0.000 1.223 25 P CA -0.113 62.995 63.100 0.013 0.000 0.785 25 P CB 0.517 32.207 31.700 -0.015 0.000 0.923 26 I N 1.470 121.936 120.570 -0.173 0.000 2.423 26 I HA -0.248 3.927 4.170 0.008 0.000 0.254 26 I C 1.529 177.513 176.117 -0.221 0.000 1.151 26 I CA 1.751 62.894 61.300 -0.263 0.000 1.421 26 I CB -0.609 37.187 38.000 -0.340 0.000 1.079 26 I HN 0.301 nan 8.210 nan 0.000 0.431 27 E N 0.664 120.763 120.200 -0.169 0.000 2.265 27 E HA -0.124 4.231 4.350 0.008 0.000 0.196 27 E C 2.200 178.726 176.600 -0.123 0.000 0.996 27 E CA 1.123 57.420 56.400 -0.171 0.000 0.832 27 E CB -0.527 29.110 29.700 -0.105 0.000 0.756 27 E HN 0.601 nan 8.360 nan 0.000 0.491 28 A N -0.299 122.491 122.820 -0.050 0.000 2.121 28 A HA -0.151 4.174 4.320 0.008 0.000 0.218 28 A C 1.876 179.505 177.584 0.075 0.000 1.154 28 A CA 0.929 52.988 52.037 0.037 0.000 0.679 28 A CB -0.443 18.601 19.000 0.074 0.000 0.795 28 A HN 0.383 nan 8.150 nan 0.000 0.458 29 C N -0.763 118.470 119.300 -0.112 0.000 2.697 29 C HA 0.315 4.780 4.460 0.008 0.000 0.267 29 C C 1.161 175.743 174.990 -0.680 0.000 1.278 29 C CA -0.243 58.558 59.018 -0.362 0.000 1.708 29 C CB -1.507 26.068 27.740 -0.275 0.000 1.860 29 C HN 0.555 nan 8.230 nan 0.000 0.589 30 M N 1.671 120.979 119.600 -0.487 0.000 3.347 30 M HA 0.273 4.758 4.480 0.008 0.000 0.260 30 M C -0.834 175.432 176.300 -0.057 0.000 1.362 30 M CA -0.029 54.978 55.300 -0.487 0.000 1.497 30 M CB -0.324 31.974 32.600 -0.503 0.000 1.080 30 M HN 0.061 nan 8.290 nan 0.000 0.592 31 F N 1.281 121.206 119.950 -0.043 0.000 2.578 31 F HA 0.013 4.544 4.527 0.007 0.000 0.376 31 F C 1.540 177.323 175.800 -0.029 0.000 1.085 31 F CA -0.010 57.975 58.000 -0.025 0.000 1.260 31 F CB -0.022 38.977 39.000 -0.002 0.000 1.095 31 F HN 0.501 nan 8.300 nan 0.000 0.573 32 E N 1.031 121.316 120.200 0.141 0.000 2.204 32 E HA -0.175 4.180 4.350 0.008 0.000 0.195 32 E C 2.030 178.625 176.600 -0.008 0.000 0.990 32 E CA 1.449 57.878 56.400 0.048 0.000 0.821 32 E CB 0.002 29.712 29.700 0.018 0.000 0.750 32 E HN 0.690 nan 8.360 nan 0.000 0.477 33 S N 1.109 116.767 115.700 -0.071 0.000 2.469 33 S HA -0.154 4.321 4.470 0.008 0.000 0.238 33 S C 1.274 175.741 174.600 -0.222 0.000 0.998 33 S CA 0.945 58.945 58.200 -0.333 0.000 0.957 33 S CB -0.079 62.721 63.200 -0.666 0.000 0.764 33 S HN 0.118 nan 8.310 nan 0.000 0.514 34 D N 1.768 122.190 120.400 0.037 0.000 2.263 34 D HA 0.015 4.660 4.640 0.008 0.000 0.208 34 D C 1.263 177.631 176.300 0.113 0.000 0.971 34 D CA 0.796 54.892 54.000 0.159 0.000 0.867 34 D CB -0.207 40.732 40.800 0.231 0.000 0.929 34 D HN 0.440 nan 8.370 nan 0.000 0.492 35 L N 0.434 121.688 121.223 0.051 0.000 2.741 35 L HA 0.213 4.558 4.340 0.008 0.000 0.237 35 L C 0.279 177.166 176.870 0.028 0.000 1.178 35 L CA -0.156 54.715 54.840 0.052 0.000 0.973 35 L CB 0.210 42.297 42.059 0.046 0.000 1.255 35 L HN -0.159 nan 8.230 nan 0.000 0.498 36 L N 0.028 121.248 121.223 -0.005 0.000 2.379 36 L HA 0.352 4.697 4.340 0.008 0.000 0.269 36 L C 0.831 177.742 176.870 0.069 0.000 1.084 36 L CA -0.610 54.237 54.840 0.012 0.000 0.802 36 L CB 1.057 43.097 42.059 -0.032 0.000 1.175 36 L HN 0.133 nan 8.230 nan 0.000 0.448 37 R N 1.240 121.785 120.500 0.075 0.000 2.504 37 R HA 0.060 4.405 4.340 0.008 0.000 0.291 37 R C 0.945 177.324 176.300 0.131 0.000 0.974 37 R CA 1.215 57.370 56.100 0.092 0.000 1.077 37 R CB 0.009 30.353 30.300 0.073 0.000 0.926 37 R HN 0.914 nan 8.270 nan 0.000 0.407 38 G N 2.113 111.013 108.800 0.167 0.000 2.179 38 G HA2 -0.341 3.624 3.960 0.008 0.000 0.260 38 G HA3 -0.341 3.624 3.960 0.008 0.000 0.260 38 G C 0.222 175.340 174.900 0.364 0.000 0.977 38 G CA 0.130 45.382 45.100 0.254 0.000 0.641 38 G HN 0.990 nan 8.290 nan 0.000 0.533 39 A N -0.150 122.827 122.820 0.262 0.000 2.561 39 A HA 0.596 4.920 4.320 0.008 0.000 0.234 39 A C 0.152 177.866 177.584 0.217 0.000 1.055 39 A CA 1.199 53.355 52.037 0.198 0.000 0.756 39 A CB -0.107 18.952 19.000 0.099 0.000 0.986 39 A HN 1.861 nan 8.150 nan 0.000 0.505 40 F N -0.017 119.892 119.950 -0.069 0.000 2.662 40 F HA 0.787 5.318 4.527 0.007 0.000 0.312 40 F C -0.680 174.927 175.800 -0.321 0.000 1.113 40 F CA -1.026 56.905 58.000 -0.114 0.000 0.951 40 F CB 1.390 40.433 39.000 0.071 0.000 1.344 40 F HN 0.586 nan 8.300 nan 0.000 0.462 41 H N 1.805 121.104 119.070 0.382 0.000 2.806 41 H HA 0.684 5.244 4.556 0.008 0.000 0.367 41 H C -1.413 174.109 175.328 0.324 0.000 1.136 41 H CA -0.787 55.412 56.048 0.252 0.000 1.178 41 H CB 2.671 32.505 29.762 0.120 0.000 1.718 41 H HN 0.594 nan 8.280 nan 0.000 0.540 42 L N 1.045 122.508 121.223 0.399 0.000 2.354 42 L HA 0.646 4.991 4.340 0.008 0.000 0.269 42 L C 0.496 177.473 176.870 0.179 0.000 1.005 42 L CA -0.963 54.052 54.840 0.292 0.000 0.819 42 L CB 2.476 44.724 42.059 0.314 0.000 1.311 42 L HN 0.696 nan 8.230 nan 0.000 0.423 43 G N 0.141 109.017 108.800 0.126 0.000 2.482 43 G HA2 0.630 4.595 3.960 0.008 0.000 0.317 43 G HA3 0.630 4.595 3.960 0.008 0.000 0.317 43 G C -0.895 173.993 174.900 -0.021 0.000 1.241 43 G CA -0.623 44.465 45.100 -0.020 0.000 0.967 43 G HN 0.702 nan 8.290 nan 0.000 0.482 44 G N -0.187 108.524 108.800 -0.150 0.000 2.370 44 G HA2 0.552 4.517 3.960 0.008 0.000 0.317 44 G HA3 0.552 4.517 3.960 0.008 0.000 0.317 44 G C -1.341 173.438 174.900 -0.200 0.000 1.162 44 G CA -0.376 44.693 45.100 -0.052 0.000 0.922 44 G HN 0.430 nan 8.290 nan 0.000 0.454 45 Y N 1.001 121.309 120.300 0.013 0.000 2.377 45 Y HA 0.567 5.122 4.550 0.008 0.000 0.339 45 Y C -0.655 175.289 175.900 0.074 0.000 1.011 45 Y CA -0.698 57.406 58.100 0.006 0.000 1.093 45 Y CB 2.462 40.914 38.460 -0.013 0.000 1.201 45 Y HN 0.556 nan 8.280 nan 0.000 0.455 46 Y N 0.491 120.819 120.300 0.047 0.000 2.401 46 Y HA 0.491 5.045 4.550 0.007 0.000 0.330 46 Y C 0.430 176.372 175.900 0.069 0.000 1.071 46 Y CA -0.896 57.239 58.100 0.059 0.000 1.049 46 Y CB 1.959 40.461 38.460 0.070 0.000 1.239 46 Y HN 0.763 nan 8.280 nan 0.000 0.437 47 G N 3.208 111.998 108.800 -0.017 0.000 2.341 47 G HA2 0.038 4.003 3.960 0.008 0.000 0.292 47 G HA3 0.038 4.003 3.960 0.008 0.000 0.292 47 G C 1.002 175.970 174.900 0.113 0.000 1.021 47 G CA 1.100 46.248 45.100 0.080 0.000 0.905 47 G HN 2.185 nan 8.290 nan 0.000 0.508 48 G N -1.656 107.198 108.800 0.089 0.000 2.141 48 G HA2 -0.171 3.794 3.960 0.008 0.000 0.231 48 G HA3 -0.171 3.794 3.960 0.008 0.000 0.231 48 G C 0.097 175.067 174.900 0.117 0.000 0.984 48 G CA 1.132 46.283 45.100 0.085 0.000 0.660 48 G HN 1.327 nan 8.290 nan 0.000 0.525 49 K N -0.222 120.254 120.400 0.127 0.000 2.468 49 K HA 0.636 4.961 4.320 0.008 0.000 0.252 49 K C -0.474 176.088 176.600 -0.063 0.000 0.932 49 K CA -1.207 55.100 56.287 0.033 0.000 0.794 49 K CB 1.540 33.990 32.500 -0.082 0.000 1.241 49 K HN 0.217 nan 8.250 nan 0.000 0.428 50 L N 5.998 127.102 121.223 -0.198 0.000 2.433 50 L HA 0.168 4.513 4.340 0.008 0.000 0.275 50 L C 0.088 176.701 176.870 -0.428 0.000 1.128 50 L CA 0.489 54.962 54.840 -0.610 0.000 0.875 50 L CB 0.358 42.101 42.059 -0.527 0.000 1.171 50 L HN 0.755 nan 8.230 nan 0.000 0.463 51 I N 1.190 121.492 120.570 -0.447 0.000 4.338 51 I HA 0.470 4.645 4.170 0.008 0.000 0.329 51 I C 0.289 176.262 176.117 -0.240 0.000 1.378 51 I CA 0.073 61.132 61.300 -0.402 0.000 1.170 51 I CB -0.027 37.544 38.000 -0.714 0.000 1.206 51 I HN 0.461 nan 8.210 nan 0.000 0.432 52 S N 1.349 116.917 115.700 -0.219 0.000 2.536 52 S HA 0.877 5.352 4.470 0.008 0.000 0.271 52 S C -0.942 173.591 174.600 -0.112 0.000 1.134 52 S CA -0.669 57.456 58.200 -0.125 0.000 0.897 52 S CB 1.370 64.531 63.200 -0.066 0.000 1.094 52 S HN 0.341 nan 8.310 nan 0.000 0.473 53 I N 0.846 121.384 120.570 -0.054 0.000 2.865 53 I HA 1.028 5.203 4.170 0.008 0.000 0.302 53 I C -0.783 175.354 176.117 0.034 0.000 1.140 53 I CA -1.165 60.127 61.300 -0.013 0.000 1.021 53 I CB 1.987 39.966 38.000 -0.035 0.000 1.233 53 I HN 0.762 nan 8.210 nan 0.000 0.427 54 A N 2.844 125.706 122.820 0.070 0.000 2.566 54 A HA 0.806 5.130 4.320 0.008 0.000 0.297 54 A C -1.119 176.391 177.584 -0.122 0.000 1.059 54 A CA -0.483 51.538 52.037 -0.027 0.000 0.691 54 A CB 1.797 20.851 19.000 0.090 0.000 1.282 54 A HN 0.690 nan 8.150 nan 0.000 0.401 55 S N 0.460 115.892 115.700 -0.446 0.000 2.526 55 S HA 0.889 5.364 4.470 0.008 0.000 0.293 55 S C -1.288 172.782 174.600 -0.883 0.000 1.092 55 S CA -0.249 57.705 58.200 -0.410 0.000 0.980 55 S CB 0.793 64.043 63.200 0.083 0.000 1.048 55 S HN 0.499 nan 8.310 nan 0.000 0.483 56 F N 2.718 122.397 119.950 -0.451 0.000 2.578 56 F HA 0.593 5.124 4.527 0.006 0.000 0.311 56 F C 0.271 175.981 175.800 -0.150 0.000 1.094 56 F CA -0.659 57.107 58.000 -0.389 0.000 0.923 56 F CB 1.797 40.315 39.000 -0.803 0.000 1.230 56 F HN 0.670 nan 8.300 nan 0.000 0.450 57 H N 0.276 119.388 119.070 0.069 0.000 3.037 57 H HA 0.293 4.854 4.556 0.008 0.000 0.355 57 H C -1.695 173.357 175.328 -0.460 0.000 1.263 57 H CA -1.070 54.954 56.048 -0.040 0.000 1.129 57 H CB 1.557 31.279 29.762 -0.067 0.000 1.861 57 H HN 0.715 nan 8.280 nan 0.000 0.546 58 Q N 1.201 120.476 119.800 -0.875 0.000 2.297 58 Q HA 0.525 4.870 4.340 0.008 0.000 0.267 58 Q C -1.187 174.560 176.000 -0.422 0.000 1.006 58 Q CA -0.083 55.086 55.803 -1.057 0.000 0.896 58 Q CB 0.362 28.678 28.738 -0.704 0.000 1.186 58 Q HN 0.712 nan 8.270 nan 0.000 0.392 59 A N 4.450 127.102 122.820 -0.280 0.000 2.500 59 A HA 0.351 4.676 4.320 0.008 0.000 0.291 59 A C -1.583 176.168 177.584 0.279 0.000 1.048 59 A CA -0.803 51.252 52.037 0.030 0.000 0.791 59 A CB 1.392 20.419 19.000 0.045 0.000 1.309 59 A HN 0.745 nan 8.150 nan 0.000 0.397 60 E N 2.104 122.408 120.200 0.173 0.000 2.115 60 E HA 0.311 4.666 4.350 0.008 0.000 0.282 60 E C -0.287 176.333 176.600 0.034 0.000 0.987 60 E CA -0.253 56.229 56.400 0.137 0.000 0.797 60 E CB 0.615 30.348 29.700 0.055 0.000 1.086 60 E HN 0.575 nan 8.360 nan 0.000 0.397 61 H N 2.220 121.148 119.070 -0.238 0.000 2.722 61 H HA 0.018 4.579 4.556 0.009 0.000 0.328 61 H C 0.921 176.053 175.328 -0.325 0.000 1.067 61 H CA 0.216 55.958 56.048 -0.510 0.000 1.447 61 H CB 1.111 30.176 29.762 -1.163 0.000 1.469 61 H HN 0.626 nan 8.280 nan 0.000 0.544 62 S N 2.809 118.369 115.700 -0.234 0.000 2.442 62 S HA -0.113 4.362 4.470 0.008 0.000 0.236 62 S C 0.958 175.538 174.600 -0.032 0.000 1.007 62 S CA 1.162 59.292 58.200 -0.117 0.000 0.965 62 S CB 0.030 63.134 63.200 -0.159 0.000 0.773 62 S HN 0.765 nan 8.310 nan 0.000 0.504 63 E N 0.332 120.609 120.200 0.128 0.000 2.476 63 E HA 0.354 4.709 4.350 0.008 0.000 0.196 63 E C -0.371 176.105 176.600 -0.208 0.000 1.029 63 E CA -0.126 56.256 56.400 -0.030 0.000 0.896 63 E CB 0.303 29.993 29.700 -0.016 0.000 1.012 63 E HN 0.516 nan 8.360 nan 0.000 0.475 64 L N 1.333 122.409 121.223 -0.245 0.000 2.342 64 L HA 0.357 4.702 4.340 0.008 0.000 0.271 64 L C -0.157 176.582 176.870 -0.218 0.000 1.008 64 L CA -1.060 53.562 54.840 -0.363 0.000 0.818 64 L CB 1.766 43.522 42.059 -0.505 0.000 1.296 64 L HN -0.119 nan 8.230 nan 0.000 0.427 65 Q N 1.929 121.601 119.800 -0.213 0.000 2.307 65 Q HA 0.711 5.056 4.340 0.008 0.000 0.262 65 Q C -0.243 175.715 176.000 -0.071 0.000 0.961 65 Q CA -0.453 55.281 55.803 -0.116 0.000 0.882 65 Q CB 2.162 30.839 28.738 -0.101 0.000 1.264 65 Q HN 0.840 nan 8.270 nan 0.000 0.446 66 G N 1.401 110.183 108.800 -0.030 0.000 2.158 66 G HA2 -0.068 3.897 3.960 0.008 0.000 0.238 66 G HA3 -0.068 3.897 3.960 0.008 0.000 0.238 66 G C -0.001 174.915 174.900 0.026 0.000 1.723 66 G CA -0.585 44.520 45.100 0.009 0.000 0.911 66 G HN 0.497 nan 8.290 nan 0.000 0.741 67 Q N 0.408 120.227 119.800 0.032 0.000 2.124 67 Q HA -0.018 4.326 4.340 0.008 0.000 0.202 67 Q C 0.912 176.947 176.000 0.058 0.000 0.977 67 Q CA 1.264 57.088 55.803 0.035 0.000 0.850 67 Q CB 0.066 28.823 28.738 0.032 0.000 0.901 67 Q HN 0.487 nan 8.270 nan 0.000 0.429 68 K N 0.602 121.054 120.400 0.086 0.000 2.413 68 K HA 0.256 4.581 4.320 0.008 0.000 0.257 68 K C -1.526 175.187 176.600 0.189 0.000 0.946 68 K CA -0.297 56.067 56.287 0.129 0.000 0.823 68 K CB 1.401 33.989 32.500 0.145 0.000 1.109 68 K HN 0.033 nan 8.250 nan 0.000 0.427 69 Q N 2.385 122.313 119.800 0.213 0.000 2.423 69 Q HA 0.377 4.722 4.340 0.008 0.000 0.278 69 Q C -1.582 174.590 176.000 0.287 0.000 1.097 69 Q CA -0.986 55.004 55.803 0.312 0.000 0.809 69 Q CB 2.193 31.145 28.738 0.356 0.000 1.391 69 Q HN 0.442 nan 8.270 nan 0.000 0.428 70 Y N 0.542 120.913 120.300 0.118 0.000 2.485 70 Y HA 0.295 4.850 4.550 0.008 0.000 0.345 70 Y C -0.378 175.296 175.900 -0.377 0.000 0.998 70 Y CA -0.687 57.376 58.100 -0.061 0.000 1.059 70 Y CB 2.256 40.740 38.460 0.040 0.000 1.234 70 Y HN 0.491 nan 8.280 nan 0.000 0.461 71 Q N 2.862 122.272 119.800 -0.650 0.000 2.256 71 Q HA 0.509 4.854 4.340 0.008 0.000 0.257 71 Q C -1.659 174.030 176.000 -0.518 0.000 0.936 71 Q CA -1.097 54.050 55.803 -1.092 0.000 0.903 71 Q CB 1.461 29.350 28.738 -1.414 0.000 1.263 71 Q HN 0.693 nan 8.270 nan 0.000 0.440 72 L N 4.155 125.132 121.223 -0.411 0.000 2.292 72 L HA 0.494 4.839 4.340 0.008 0.000 0.284 72 L C -1.104 175.587 176.870 -0.298 0.000 1.065 72 L CA 0.252 54.861 54.840 -0.386 0.000 0.806 72 L CB 0.905 42.850 42.059 -0.190 0.000 1.175 72 L HN 0.637 nan 8.230 nan 0.000 0.431 73 R N 3.451 123.800 120.500 -0.250 0.000 2.807 73 R HA 0.594 4.939 4.340 0.008 0.000 0.276 73 R C 0.117 176.445 176.300 0.047 0.000 0.979 73 R CA -0.500 55.558 56.100 -0.070 0.000 0.928 73 R CB 1.836 32.129 30.300 -0.012 0.000 1.191 73 R HN 0.912 nan 8.270 nan 0.000 0.471 74 G N 1.557 110.483 108.800 0.210 0.000 2.246 74 G HA2 -0.274 3.691 3.960 0.008 0.000 0.273 74 G HA3 -0.274 3.691 3.960 0.008 0.000 0.273 74 G C -0.120 174.837 174.900 0.094 0.000 1.055 74 G CA 0.473 45.734 45.100 0.268 0.000 0.851 74 G HN 0.431 nan 8.290 nan 0.000 0.500 75 M N 0.731 120.374 119.600 0.072 0.000 2.143 75 M HA 0.659 5.144 4.480 0.008 0.000 0.348 75 M C 0.194 176.498 176.300 0.007 0.000 1.375 75 M CA 0.415 55.747 55.300 0.053 0.000 1.124 75 M CB 0.530 33.220 32.600 0.149 0.000 1.669 75 M HN 1.407 nan 8.290 nan 0.000 0.469 76 A N 3.429 126.231 122.820 -0.031 0.000 2.566 76 A HA 0.754 5.079 4.320 0.008 0.000 0.297 76 A C -0.991 176.540 177.584 -0.089 0.000 1.059 76 A CA -0.759 51.238 52.037 -0.068 0.000 0.691 76 A CB 1.389 20.369 19.000 -0.033 0.000 1.282 76 A HN 0.628 nan 8.150 nan 0.000 0.401 77 T N 2.053 116.538 114.554 -0.114 0.000 2.861 77 T HA 0.506 4.861 4.350 0.008 0.000 0.287 77 T C -0.468 174.194 174.700 -0.063 0.000 1.003 77 T CA -0.407 61.636 62.100 -0.095 0.000 0.977 77 T CB 1.226 70.028 68.868 -0.109 0.000 0.996 77 T HN 0.743 nan 8.240 nan 0.000 0.448 78 L N 3.257 124.459 121.223 -0.035 0.000 2.453 78 L HA 0.237 4.582 4.340 0.008 0.000 0.272 78 L C 0.580 177.497 176.870 0.078 0.000 1.182 78 L CA 0.149 55.002 54.840 0.022 0.000 0.858 78 L CB 0.049 42.126 42.059 0.030 0.000 1.120 78 L HN 0.607 nan 8.230 nan 0.000 0.474 79 E N 3.499 123.715 120.200 0.027 0.000 2.502 79 E HA 0.273 4.628 4.350 0.008 0.000 0.261 79 E C 0.962 177.555 176.600 -0.012 0.000 0.974 79 E CA 1.077 57.471 56.400 -0.009 0.000 0.936 79 E CB 0.158 29.841 29.700 -0.029 0.000 0.926 79 E HN 0.904 nan 8.360 nan 0.000 0.459 80 G N 2.581 111.300 108.800 -0.135 0.000 2.279 80 G HA2 -0.310 3.655 3.960 0.008 0.000 0.223 80 G HA3 -0.310 3.655 3.960 0.008 0.000 0.223 80 G C 0.392 174.910 174.900 -0.636 0.000 1.015 80 G CA 0.045 44.911 45.100 -0.390 0.000 0.621 80 G HN 0.584 nan 8.290 nan 0.000 0.506 81 Y N 1.325 121.522 120.300 -0.172 0.000 2.626 81 Y HA 0.459 5.013 4.550 0.007 0.000 0.248 81 Y C 1.632 177.423 175.900 -0.182 0.000 1.147 81 Y CA -0.605 57.353 58.100 -0.237 0.000 1.219 81 Y CB 0.492 38.810 38.460 -0.236 0.000 1.279 81 Y HN 0.141 nan 8.280 nan 0.000 0.541 82 R N 1.240 121.717 120.500 -0.038 0.000 2.707 82 R HA 0.085 4.430 4.340 0.008 0.000 0.270 82 R C 0.320 176.580 176.300 -0.066 0.000 1.083 82 R CA 0.115 56.177 56.100 -0.063 0.000 1.182 82 R CB 0.198 30.446 30.300 -0.087 0.000 1.084 82 R HN 0.179 nan 8.270 nan 0.000 0.528 83 E N 0.223 120.393 120.200 -0.050 0.000 3.070 83 E HA -0.200 4.155 4.350 0.008 0.000 0.285 83 E C -0.103 176.492 176.600 -0.008 0.000 0.972 83 E CA 0.808 57.192 56.400 -0.027 0.000 0.915 83 E CB -1.033 28.644 29.700 -0.038 0.000 1.466 83 E HN 0.628 nan 8.360 nan 0.000 0.432 84 Q N 0.132 119.934 119.800 0.003 0.000 2.194 84 Q HA 0.139 4.484 4.340 0.008 0.000 0.214 84 Q C 0.394 176.438 176.000 0.075 0.000 0.838 84 Q CA -0.204 55.620 55.803 0.036 0.000 0.972 84 Q CB 0.698 29.449 28.738 0.022 0.000 1.131 84 Q HN 0.154 nan 8.270 nan 0.000 0.498 85 K N -0.718 119.725 120.400 0.071 0.000 3.281 85 K HA -0.225 4.100 4.320 0.008 0.000 0.295 85 K C 0.964 177.629 176.600 0.108 0.000 1.233 85 K CA 0.849 57.193 56.287 0.096 0.000 0.866 85 K CB -2.160 30.395 32.500 0.091 0.000 1.265 85 K HN 0.328 nan 8.250 nan 0.000 0.482 86 A N 0.383 123.257 122.820 0.090 0.000 1.858 86 A HA -0.019 4.306 4.320 0.008 0.000 0.216 86 A C 2.371 180.016 177.584 0.102 0.000 1.190 86 A CA 2.383 54.472 52.037 0.087 0.000 0.617 86 A CB -0.720 18.309 19.000 0.048 0.000 0.827 86 A HN 0.500 nan 8.150 nan 0.000 0.443 87 G N -0.804 108.055 108.800 0.098 0.000 2.421 87 G HA2 -0.160 3.805 3.960 0.008 0.000 0.216 87 G HA3 -0.160 3.805 3.960 0.008 0.000 0.216 87 G C 1.833 176.905 174.900 0.287 0.000 1.171 87 G CA 1.348 46.554 45.100 0.177 0.000 0.775 87 G HN 0.482 nan 8.290 nan 0.000 0.543 88 S N 0.862 116.724 115.700 0.269 0.000 2.383 88 S HA -0.121 4.354 4.470 0.008 0.000 0.229 88 S C 2.734 177.430 174.600 0.160 0.000 1.030 88 S CA 1.445 59.748 58.200 0.173 0.000 1.002 88 S CB -0.240 63.033 63.200 0.123 0.000 0.829 88 S HN 0.382 nan 8.310 nan 0.000 0.467 89 S N 1.673 117.465 115.700 0.154 0.000 2.368 89 S HA 0.056 4.531 4.470 0.008 0.000 0.225 89 S C 1.797 176.506 174.600 0.183 0.000 1.030 89 S CA 0.836 59.126 58.200 0.150 0.000 0.999 89 S CB -0.402 62.876 63.200 0.131 0.000 0.844 89 S HN 0.381 nan 8.310 nan 0.000 0.459 90 L N 1.060 122.398 121.223 0.193 0.000 2.046 90 L HA -0.101 4.244 4.340 0.008 0.000 0.208 90 L C 2.241 179.293 176.870 0.303 0.000 1.077 90 L CA 0.956 55.939 54.840 0.239 0.000 0.747 90 L CB -0.670 41.537 42.059 0.247 0.000 0.896 90 L HN 0.305 nan 8.230 nan 0.000 0.432 91 I N 0.326 121.079 120.570 0.306 0.000 2.226 91 I HA -0.255 3.920 4.170 0.008 0.000 0.245 91 I C 2.484 178.720 176.117 0.199 0.000 1.100 91 I CA 1.570 63.060 61.300 0.318 0.000 1.374 91 I CB -0.873 37.317 38.000 0.316 0.000 1.057 91 I HN 0.289 nan 8.210 nan 0.000 0.413 92 K N -0.400 120.099 120.400 0.166 0.000 2.057 92 K HA -0.227 4.098 4.320 0.008 0.000 0.207 92 K C 2.183 178.834 176.600 0.085 0.000 1.049 92 K CA 1.409 57.760 56.287 0.107 0.000 0.931 92 K CB -0.353 32.203 32.500 0.094 0.000 0.714 92 K HN 0.333 nan 8.250 nan 0.000 0.440 93 H N 0.398 119.492 119.070 0.040 0.000 2.353 93 H HA -0.072 4.488 4.556 0.007 0.000 0.300 93 H C 1.877 177.178 175.328 -0.045 0.000 1.090 93 H CA 1.788 57.843 56.048 0.012 0.000 1.327 93 H CB 0.045 29.839 29.762 0.052 0.000 1.383 93 H HN 0.249 nan 8.280 nan 0.000 0.508 94 A N 0.605 123.475 122.820 0.083 0.000 1.933 94 A HA -0.196 4.128 4.320 0.008 0.000 0.218 94 A C 2.175 179.638 177.584 -0.200 0.000 1.175 94 A CA 1.818 53.748 52.037 -0.178 0.000 0.628 94 A CB -0.451 18.079 19.000 -0.785 0.000 0.814 94 A HN 0.652 nan 8.150 nan 0.000 0.444 95 E N -0.220 119.915 120.200 -0.109 0.000 2.118 95 E HA -0.213 4.142 4.350 0.008 0.000 0.195 95 E C 1.958 178.480 176.600 -0.130 0.000 0.992 95 E CA 1.378 57.721 56.400 -0.094 0.000 0.804 95 E CB -0.169 29.512 29.700 -0.031 0.000 0.741 95 E HN 0.752 nan 8.360 nan 0.000 0.458 96 E N 0.520 120.626 120.200 -0.156 0.000 2.051 96 E HA -0.188 4.167 4.350 0.008 0.000 0.192 96 E C 2.143 178.609 176.600 -0.224 0.000 0.991 96 E CA 0.939 57.224 56.400 -0.192 0.000 0.799 96 E CB -0.113 29.433 29.700 -0.258 0.000 0.748 96 E HN 0.283 nan 8.360 nan 0.000 0.449 97 I N 1.049 121.449 120.570 -0.283 0.000 2.179 97 I HA -0.289 3.886 4.170 0.008 0.000 0.242 97 I C 2.346 178.269 176.117 -0.323 0.000 1.088 97 I CA 1.059 62.146 61.300 -0.355 0.000 1.357 97 I CB -0.211 37.450 38.000 -0.564 0.000 1.051 97 I HN 0.108 nan 8.210 nan 0.000 0.409 98 L N -0.027 121.017 121.223 -0.298 0.000 2.056 98 L HA -0.166 4.179 4.340 0.008 0.000 0.207 98 L C 2.764 179.520 176.870 -0.192 0.000 1.078 98 L CA 1.301 55.949 54.840 -0.320 0.000 0.749 98 L CB -0.624 41.249 42.059 -0.311 0.000 0.901 98 L HN 0.157 nan 8.230 nan 0.000 0.433 99 R N 0.281 120.695 120.500 -0.144 0.000 2.091 99 R HA -0.210 4.135 4.340 0.008 0.000 0.238 99 R C 2.348 178.595 176.300 -0.088 0.000 1.136 99 R CA 1.496 57.540 56.100 -0.093 0.000 0.959 99 R CB -0.252 29.998 30.300 -0.082 0.000 0.856 99 R HN 0.255 nan 8.270 nan 0.000 0.437 100 K N 0.819 121.149 120.400 -0.116 0.000 2.148 100 K HA -0.109 4.216 4.320 0.008 0.000 0.204 100 K C 1.727 178.279 176.600 -0.081 0.000 1.050 100 K CA 1.146 57.373 56.287 -0.099 0.000 0.942 100 K CB 0.133 32.558 32.500 -0.124 0.000 0.724 100 K HN 0.076 nan 8.250 nan 0.000 0.446 101 R N -0.810 119.631 120.500 -0.098 0.000 2.323 101 R HA 0.022 4.367 4.340 0.008 0.000 0.198 101 R C 0.833 177.135 176.300 0.003 0.000 0.988 101 R CA 0.613 56.685 56.100 -0.048 0.000 1.041 101 R CB 0.258 30.519 30.300 -0.065 0.000 0.926 101 R HN 0.463 nan 8.270 nan 0.000 0.476 102 G N 0.602 109.395 108.800 -0.011 0.000 2.143 102 G HA2 -0.320 3.644 3.960 0.008 0.000 0.248 102 G HA3 -0.320 3.644 3.960 0.008 0.000 0.248 102 G C 0.207 175.136 174.900 0.048 0.000 0.991 102 G CA 0.100 45.210 45.100 0.017 0.000 0.689 102 G HN 0.510 nan 8.290 nan 0.000 0.522 103 A N -0.239 122.608 122.820 0.045 0.000 2.462 103 A HA 0.553 4.878 4.320 0.008 0.000 0.243 103 A C 1.136 178.763 177.584 0.071 0.000 1.076 103 A CA 0.753 52.852 52.037 0.104 0.000 0.773 103 A CB 0.372 19.422 19.000 0.084 0.000 1.010 103 A HN 0.216 nan 8.150 nan 0.000 0.493 104 D N 0.060 120.521 120.400 0.102 0.000 2.355 104 D HA 0.185 4.830 4.640 0.008 0.000 0.206 104 D C 0.095 176.445 176.300 0.083 0.000 1.010 104 D CA 0.791 54.836 54.000 0.074 0.000 0.875 104 D CB 0.399 41.240 40.800 0.068 0.000 0.966 104 D HN 0.437 nan 8.370 nan 0.000 0.512 105 L N 0.450 121.753 121.223 0.133 0.000 2.545 105 L HA 0.366 4.711 4.340 0.008 0.000 0.258 105 L C -2.233 174.777 176.870 0.234 0.000 0.942 105 L CA -0.882 54.056 54.840 0.163 0.000 0.855 105 L CB 2.432 44.596 42.059 0.175 0.000 1.374 105 L HN -0.243 nan 8.230 nan 0.000 0.411 106 L N 5.162 126.503 121.223 0.198 0.000 2.333 106 L HA 0.721 5.066 4.340 0.008 0.000 0.280 106 L C -1.236 175.857 176.870 0.372 0.000 1.004 106 L CA -0.108 54.879 54.840 0.246 0.000 0.820 106 L CB 1.465 43.637 42.059 0.189 0.000 1.247 106 L HN 0.679 nan 8.230 nan 0.000 0.416 107 W N 4.848 126.302 121.300 0.257 0.000 2.975 107 W HA 0.765 5.429 4.660 0.006 0.000 0.342 107 W C -1.527 175.111 176.519 0.198 0.000 1.168 107 W CA -1.206 56.295 57.345 0.259 0.000 1.141 107 W CB 0.929 30.487 29.460 0.163 0.000 1.445 107 W HN 0.945 nan 8.180 nan 0.000 0.560 108 C N 0.836 120.370 119.300 0.389 0.000 3.171 108 C HA 0.443 4.908 4.460 0.008 0.000 0.336 108 C C -0.777 174.377 174.990 0.273 0.000 1.198 108 C CA -0.966 58.113 59.018 0.101 0.000 1.319 108 C CB 1.346 28.967 27.740 -0.199 0.000 1.682 108 C HN 0.672 nan 8.230 nan 0.000 0.497 109 N N 2.084 120.973 118.700 0.314 0.000 2.508 109 N HA 0.450 5.195 4.740 0.008 0.000 0.253 109 N C 0.336 175.988 175.510 0.237 0.000 1.145 109 N CA 0.380 53.654 53.050 0.373 0.000 0.973 109 N CB 1.289 40.071 38.487 0.492 0.000 1.305 109 N HN 1.039 nan 8.380 nan 0.000 0.506 110 A N 2.658 125.514 122.820 0.060 0.000 2.388 110 A HA 0.257 4.582 4.320 0.008 0.000 0.257 110 A C 0.661 178.167 177.584 -0.131 0.000 1.095 110 A CA -0.484 51.522 52.037 -0.053 0.000 0.791 110 A CB 0.530 19.428 19.000 -0.170 0.000 1.029 110 A HN 0.522 nan 8.150 nan 0.000 0.489 111 R N 1.366 121.722 120.500 -0.239 0.000 2.522 111 R HA 0.084 4.428 4.340 0.008 0.000 0.284 111 R C 1.472 177.639 176.300 -0.222 0.000 1.032 111 R CA 0.694 56.495 56.100 -0.499 0.000 1.049 111 R CB 0.290 30.396 30.300 -0.324 0.000 0.956 111 R HN 0.944 nan 8.270 nan 0.000 0.422 112 T N -1.695 112.715 114.554 -0.240 0.000 2.833 112 T HA -0.199 4.156 4.350 0.008 0.000 0.269 112 T C 1.917 176.577 174.700 -0.066 0.000 1.054 112 T CA 1.452 63.484 62.100 -0.112 0.000 1.135 112 T CB -0.197 68.609 68.868 -0.105 0.000 0.869 112 T HN 0.634 nan 8.240 nan 0.000 0.466 113 S N 2.010 117.656 115.700 -0.090 0.000 2.440 113 S HA 0.157 4.632 4.470 0.008 0.000 0.238 113 S C 1.994 176.569 174.600 -0.042 0.000 1.010 113 S CA 0.567 58.729 58.200 -0.064 0.000 0.972 113 S CB -0.588 62.565 63.200 -0.078 0.000 0.774 113 S HN 0.780 nan 8.310 nan 0.000 0.501 114 A N 1.312 124.123 122.820 -0.014 0.000 2.430 114 A HA 0.454 4.779 4.320 0.008 0.000 0.243 114 A C 2.027 179.690 177.584 0.132 0.000 1.254 114 A CA 0.468 52.518 52.037 0.022 0.000 0.914 114 A CB -0.456 18.564 19.000 0.032 0.000 0.998 114 A HN 0.633 nan 8.150 nan 0.000 0.515 115 S N -0.221 115.550 115.700 0.117 0.000 2.383 115 S HA -0.106 4.369 4.470 0.008 0.000 0.229 115 S C 1.949 176.621 174.600 0.120 0.000 1.030 115 S CA 1.624 59.915 58.200 0.152 0.000 1.002 115 S CB -0.949 62.296 63.200 0.076 0.000 0.829 115 S HN 0.651 nan 8.310 nan 0.000 0.467 116 G N -0.024 108.817 108.800 0.068 0.000 2.443 116 G HA2 -0.143 3.822 3.960 0.008 0.000 0.219 116 G HA3 -0.143 3.822 3.960 0.008 0.000 0.219 116 G C 1.203 176.128 174.900 0.041 0.000 1.131 116 G CA 0.783 45.911 45.100 0.047 0.000 0.775 116 G HN 0.635 nan 8.290 nan 0.000 0.547 117 Y N 0.711 120.924 120.300 -0.145 0.000 2.114 117 Y HA -0.144 4.408 4.550 0.003 0.000 0.284 117 Y C 2.500 178.225 175.900 -0.292 0.000 1.143 117 Y CA 1.342 59.284 58.100 -0.264 0.000 1.135 117 Y CB -0.425 37.777 38.460 -0.431 0.000 0.980 117 Y HN 0.228 nan 8.280 nan 0.000 0.499 118 Y N 0.848 120.987 120.300 -0.269 0.000 2.224 118 Y HA -0.185 4.372 4.550 0.012 0.000 0.289 118 Y C 2.667 178.486 175.900 -0.134 0.000 1.146 118 Y CA 1.837 59.643 58.100 -0.491 0.000 1.182 118 Y CB -0.678 37.435 38.460 -0.578 0.000 0.983 118 Y HN 0.124 nan 8.280 nan 0.000 0.524 119 K N 0.547 120.995 120.400 0.080 0.000 2.063 119 K HA -0.197 4.128 4.320 0.008 0.000 0.208 119 K C 1.983 178.610 176.600 0.045 0.000 1.048 119 K CA 1.365 57.701 56.287 0.082 0.000 0.928 119 K CB 0.006 32.540 32.500 0.057 0.000 0.713 119 K HN 0.078 nan 8.250 nan 0.000 0.442 120 K N 0.604 120.999 120.400 -0.009 0.000 2.147 120 K HA -0.111 4.214 4.320 0.008 0.000 0.205 120 K C 1.831 178.422 176.600 -0.015 0.000 1.049 120 K CA 0.958 57.235 56.287 -0.017 0.000 0.936 120 K CB -0.075 32.408 32.500 -0.028 0.000 0.722 120 K HN 0.287 nan 8.250 nan 0.000 0.446 121 L N -0.036 121.169 121.223 -0.029 0.000 2.612 121 L HA 0.061 4.406 4.340 0.008 0.000 0.230 121 L C 0.951 177.941 176.870 0.200 0.000 1.140 121 L CA 0.347 55.231 54.840 0.074 0.000 0.896 121 L CB -0.138 41.946 42.059 0.042 0.000 1.065 121 L HN 0.353 nan 8.230 nan 0.000 0.447 122 G N -0.773 108.119 108.800 0.154 0.000 2.132 122 G HA2 -0.283 3.681 3.960 0.008 0.000 0.234 122 G HA3 -0.283 3.681 3.960 0.008 0.000 0.234 122 G C 0.068 174.986 174.900 0.031 0.000 0.989 122 G CA -0.515 44.623 45.100 0.063 0.000 0.676 122 G HN 0.121 nan 8.290 nan 0.000 0.522 123 F N 1.623 121.537 119.950 -0.060 0.000 2.410 123 F HA 0.641 5.170 4.527 0.004 0.000 0.334 123 F C 1.074 176.765 175.800 -0.182 0.000 1.134 123 F CA -0.140 57.790 58.000 -0.117 0.000 1.227 123 F CB 1.518 40.510 39.000 -0.014 0.000 1.194 123 F HN 0.030 nan 8.300 nan 0.000 0.571 124 S N 0.674 116.237 115.700 -0.228 0.000 2.578 124 S HA 0.400 4.875 4.470 0.008 0.000 0.301 124 S C -0.627 173.912 174.600 -0.102 0.000 1.091 124 S CA -1.007 57.056 58.200 -0.229 0.000 1.032 124 S CB 1.373 64.326 63.200 -0.413 0.000 1.064 124 S HN 0.472 nan 8.310 nan 0.000 0.508 125 E N 1.174 121.390 120.200 0.027 0.000 2.313 125 E HA 0.359 4.714 4.350 0.008 0.000 0.272 125 E C -0.441 176.258 176.600 0.166 0.000 1.038 125 E CA -0.395 56.068 56.400 0.104 0.000 0.863 125 E CB 0.924 30.674 29.700 0.083 0.000 1.060 125 E HN 0.419 nan 8.360 nan 0.000 0.402 126 Q N 0.917 120.829 119.800 0.187 0.000 2.359 126 Q HA 0.474 4.819 4.340 0.008 0.000 0.274 126 Q C -0.150 175.907 176.000 0.096 0.000 1.074 126 Q CA 0.009 55.898 55.803 0.143 0.000 0.810 126 Q CB 1.808 30.615 28.738 0.115 0.000 1.342 126 Q HN 0.725 nan 8.270 nan 0.000 0.427 127 G N 2.287 111.129 108.800 0.070 0.000 2.562 127 G HA2 -0.197 3.768 3.960 0.008 0.000 0.250 127 G HA3 -0.197 3.768 3.960 0.008 0.000 0.250 127 G C -0.933 174.028 174.900 0.102 0.000 1.269 127 G CA -0.135 45.007 45.100 0.071 0.000 0.919 127 G HN 0.604 nan 8.290 nan 0.000 0.574 128 E N -0.809 119.470 120.200 0.133 0.000 2.235 128 E HA 0.567 4.922 4.350 0.008 0.000 0.265 128 E C 0.379 177.115 176.600 0.226 0.000 0.940 128 E CA -0.834 55.652 56.400 0.144 0.000 0.819 128 E CB 1.769 31.540 29.700 0.117 0.000 1.206 128 E HN 0.609 nan 8.360 nan 0.000 0.409 129 V N 2.576 122.576 119.914 0.142 0.000 2.673 129 V HA 0.081 4.206 4.120 0.008 0.000 0.303 129 V C 0.024 176.229 176.094 0.184 0.000 1.046 129 V CA 0.516 62.866 62.300 0.084 0.000 1.126 129 V CB -0.868 30.963 31.823 0.014 0.000 0.934 129 V HN 0.527 nan 8.190 nan 0.000 0.487 130 F N 1.407 121.404 119.950 0.078 0.000 2.613 130 F HA 0.706 5.238 4.527 0.009 0.000 0.314 130 F C -0.579 175.276 175.800 0.091 0.000 1.075 130 F CA -1.485 56.555 58.000 0.067 0.000 0.945 130 F CB 1.288 40.320 39.000 0.053 0.000 1.310 130 F HN 0.347 nan 8.300 nan 0.000 0.467 131 D N 0.918 121.438 120.400 0.199 0.000 2.163 131 D HA 0.353 4.998 4.640 0.008 0.000 0.248 131 D C -0.817 175.577 176.300 0.157 0.000 1.035 131 D CA -0.173 53.896 54.000 0.115 0.000 0.872 131 D CB 2.133 42.986 40.800 0.088 0.000 1.183 131 D HN 0.616 nan 8.370 nan 0.000 0.445 132 T N 2.722 117.320 114.554 0.074 0.000 3.060 132 T HA 0.324 4.679 4.350 0.008 0.000 0.367 132 T C -2.520 172.187 174.700 0.011 0.000 1.229 132 T CA -1.329 60.771 62.100 -0.000 0.000 1.104 132 T CB 1.411 70.108 68.868 -0.286 0.000 1.083 132 T HN 0.021 nan 8.240 nan 0.000 0.524 133 P HA 0.132 nan 4.420 nan 0.000 0.262 133 P C -1.844 175.468 177.300 0.019 0.000 1.182 133 P CA -0.846 62.270 63.100 0.026 0.000 0.761 133 P CB 0.200 31.915 31.700 0.024 0.000 0.795 134 P HA 0.086 nan 4.420 nan 0.000 0.262 134 P C 0.103 177.431 177.300 0.046 0.000 1.651 134 P CA 0.015 63.135 63.100 0.034 0.000 1.119 134 P CB 0.162 31.879 31.700 0.028 0.000 1.552 135 V N -4.246 115.710 119.914 0.070 0.000 3.214 135 V HA 0.631 4.756 4.120 0.008 0.000 0.330 135 V C 0.778 176.977 176.094 0.175 0.000 1.403 135 V CA -0.000 62.367 62.300 0.113 0.000 1.143 135 V CB -0.408 31.502 31.823 0.144 0.000 1.098 135 V HN 0.366 nan 8.190 nan 0.000 0.463 136 G N 1.483 110.357 108.800 0.124 0.000 2.642 136 G HA2 -0.148 3.817 3.960 0.008 0.000 0.231 136 G HA3 -0.148 3.817 3.960 0.008 0.000 0.231 136 G C -2.773 172.214 174.900 0.144 0.000 1.338 136 G CA -0.285 44.868 45.100 0.089 0.000 0.883 136 G HN 0.547 nan 8.290 nan 0.000 0.570 137 P HA 0.400 nan 4.420 nan 0.000 0.271 137 P C -0.620 176.548 177.300 -0.220 0.000 1.216 137 P CA 0.501 63.565 63.100 -0.060 0.000 0.771 137 P CB 0.775 32.425 31.700 -0.083 0.000 0.864 138 H N 1.224 119.994 119.070 -0.500 0.000 2.865 138 H HA 0.738 5.299 4.556 0.010 0.000 0.372 138 H C -0.536 174.361 175.328 -0.718 0.000 1.173 138 H CA -0.715 54.969 56.048 -0.607 0.000 1.147 138 H CB 1.988 31.313 29.762 -0.728 0.000 1.805 138 H HN 0.329 nan 8.280 nan 0.000 0.553 139 I N 1.442 121.880 120.570 -0.220 0.000 2.656 139 I HA 0.245 4.420 4.170 0.008 0.000 0.292 139 I C -1.444 174.780 176.117 0.178 0.000 1.144 139 I CA -1.108 60.196 61.300 0.007 0.000 1.038 139 I CB 1.494 39.508 38.000 0.022 0.000 1.244 139 I HN 0.445 nan 8.210 nan 0.000 0.420 140 L N 8.037 129.454 121.223 0.324 0.000 2.462 140 L HA 0.384 4.729 4.340 0.008 0.000 0.272 140 L C -0.911 176.087 176.870 0.214 0.000 1.166 140 L CA 1.158 56.159 54.840 0.269 0.000 0.880 140 L CB 0.169 42.307 42.059 0.132 0.000 1.142 140 L HN 0.581 nan 8.230 nan 0.000 0.473 141 M N 6.102 125.847 119.600 0.241 0.000 2.518 141 M HA 0.469 4.954 4.480 0.008 0.000 0.300 141 M C -1.451 175.150 176.300 0.503 0.000 1.175 141 M CA -0.699 54.764 55.300 0.273 0.000 0.890 141 M CB 2.270 34.924 32.600 0.090 0.000 1.710 141 M HN 0.618 nan 8.290 nan 0.000 0.453 142 Y N -0.817 119.680 120.300 0.328 0.000 2.597 142 Y HA 0.796 5.354 4.550 0.013 0.000 0.340 142 Y C -1.745 174.062 175.900 -0.156 0.000 1.097 142 Y CA -1.292 56.927 58.100 0.198 0.000 1.037 142 Y CB 1.625 40.148 38.460 0.105 0.000 1.305 142 Y HN 0.668 nan 8.280 nan 0.000 0.463 143 K N 2.556 122.723 120.400 -0.388 0.000 2.541 143 K HA 0.456 4.781 4.320 0.008 0.000 0.250 143 K C -1.316 175.200 176.600 -0.141 0.000 0.950 143 K CA -0.871 55.071 56.287 -0.575 0.000 0.805 143 K CB 1.722 33.513 32.500 -1.181 0.000 1.166 143 K HN 0.925 nan 8.250 nan 0.000 0.430 144 R N 4.379 124.863 120.500 -0.026 0.000 2.389 144 R HA 0.196 4.541 4.340 0.008 0.000 0.295 144 R C 0.763 177.045 176.300 -0.030 0.000 1.075 144 R CA 0.099 56.219 56.100 0.034 0.000 1.005 144 R CB 0.309 30.651 30.300 0.070 0.000 0.987 144 R HN 0.728 nan 8.270 nan 0.000 0.452 145 I N -0.050 120.513 120.570 -0.012 0.000 3.936 145 I HA 0.248 4.423 4.170 0.008 0.000 0.330 145 I C 0.038 176.146 176.117 -0.015 0.000 1.509 145 I CA -0.708 60.575 61.300 -0.028 0.000 1.126 145 I CB 0.713 38.692 38.000 -0.035 0.000 1.115 145 I HN 0.424 nan 8.210 nan 0.000 0.424 146 T N 0.000 114.553 114.554 -0.002 0.000 3.816 146 T HA 0.000 4.355 4.350 0.008 0.000 0.228 146 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 146 T CB 0.000 68.873 68.868 0.009 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658